Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88996/Gau-9796.inp" -scrdir="/home/scan-user-1/run/88996/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9797. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6627525.cx1b/rwf ---------------------------------------------------------------------- # rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput opt( maxcycle=50) ---------------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------- Isomer4MO --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50399 -0.60923 0.00004 Al -1.50395 0.60917 -0.00004 Cl 0. -0.00012 1.6273 Cl -0.00004 -0.00009 -1.62731 Cl 1.74778 -2.68877 -0.00001 Cl -1.74753 2.68874 0.00003 Br -3.29218 -0.79659 0.00001 Br 3.29206 0.79673 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.298 estimate D2E/DX2 ! ! R2 R(1,4) 2.2981 estimate D2E/DX2 ! ! R3 R(1,5) 2.0938 estimate D2E/DX2 ! ! R4 R(1,8) 2.2746 estimate D2E/DX2 ! ! R5 R(2,3) 2.2981 estimate D2E/DX2 ! ! R6 R(2,4) 2.298 estimate D2E/DX2 ! ! R7 R(2,6) 2.0938 estimate D2E/DX2 ! ! R8 R(2,7) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1633 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8452 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.5275 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8428 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.5248 estimate D2E/DX2 ! ! A6 A(5,1,8) 121.4912 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1637 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.8426 estimate D2E/DX2 ! ! A9 A(3,2,7) 110.5252 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.8452 estimate D2E/DX2 ! ! A11 A(4,2,7) 110.5273 estimate D2E/DX2 ! ! A12 A(6,2,7) 121.491 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8369 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8361 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0042 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -111.2213 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 112.0482 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0042 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 111.2234 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -112.0507 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0042 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -111.2152 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 112.059 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0042 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 111.2129 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -112.057 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503985 -0.609231 0.000044 2 13 0 -1.503950 0.609175 -0.000039 3 17 0 0.000003 -0.000121 1.627295 4 17 0 -0.000042 -0.000085 -1.627314 5 17 0 1.747783 -2.688771 -0.000014 6 17 0 -1.747532 2.688741 0.000031 7 35 0 -3.292178 -0.796590 0.000006 8 35 0 3.292062 0.796726 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 2.298026 2.298116 0.000000 4 Cl 2.298141 2.298034 3.254609 0.000000 5 Cl 2.093782 4.631438 3.596068 3.596113 0.000000 6 Cl 4.631305 2.093783 3.596088 3.596076 6.413647 7 Br 4.799822 2.274629 3.757778 3.757759 5.383452 8 Br 2.274628 4.799678 3.757756 3.757790 3.812281 6 7 8 6 Cl 0.000000 7 Br 3.812279 0.000000 8 Br 5.383050 6.774281 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 13 0 1.503985 0.609231 -0.000044 2 13 0 -1.503950 -0.609175 0.000039 3 17 0 0.000003 0.000121 -1.627295 4 17 0 -0.000042 0.000085 1.627314 5 17 0 1.747783 2.688771 0.000014 6 17 0 -1.747532 -2.688741 -0.000031 7 35 0 -3.292178 0.796590 -0.000006 8 35 0 3.292062 -0.796726 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238424 0.2263814 0.1891302 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9690458549 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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(RB3LYP) = -2352.41629861 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37259 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53268 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54344 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67047 0.68884 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89814 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06564 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29769 19.40994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.73037 2 2S 0.00005 0.00000 0.00000 -0.00003 0.00805 3 2PX -0.00003 0.00000 0.00000 0.00001 -0.00008 4 2PY -0.00001 0.00000 -0.00002 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 -0.00002 -0.00007 -0.00011 -0.00326 7 3PX 0.00055 0.00003 -0.00007 -0.00004 0.00055 8 3PY 0.00016 0.00001 -0.00024 0.00022 -0.00005 9 3PZ 0.00002 -0.00031 0.00000 0.00000 0.00000 10 4S -0.00159 -0.00009 -0.00158 0.00214 -0.00024 11 4PX 0.00085 0.00005 0.00038 -0.00061 0.00047 12 4PY 0.00012 0.00001 -0.00125 0.00042 -0.00015 13 4PZ 0.00003 -0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 15 5D+1 -0.00001 0.00015 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00005 0.00000 0.00000 0.00000 17 5D+2 -0.00008 0.00000 0.00001 0.00001 0.00001 18 5D-2 -0.00010 -0.00001 -0.00001 0.00003 -0.00015 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.67895 20 2S 0.00005 0.00000 0.00000 0.00003 0.00748 21 2PX 0.00003 0.00000 0.00000 0.00001 0.00007 22 2PY 0.00001 0.00000 0.00001 0.00001 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00033 -0.00002 -0.00009 0.00009 -0.00307 25 3PX -0.00055 -0.00003 0.00007 -0.00003 -0.00055 26 3PY -0.00016 -0.00001 0.00019 0.00027 0.00003 27 3PZ 0.00002 -0.00031 0.00000 0.00000 0.00000 28 4S -0.00159 -0.00009 -0.00110 -0.00242 -0.00022 29 4PX -0.00085 -0.00005 -0.00024 -0.00068 -0.00045 30 4PY -0.00012 -0.00001 0.00113 0.00067 0.00014 31 4PZ 0.00003 -0.00061 0.00000 0.00000 0.00000 32 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 33 5D+1 0.00001 -0.00015 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00005 0.00000 0.00000 0.00000 35 5D+2 -0.00008 0.00000 0.00001 -0.00001 0.00001 36 5D-2 -0.00010 -0.00001 -0.00001 -0.00003 -0.00014 37 3 Cl 1S 0.74152 -0.66565 -0.00013 -0.00001 -0.00002 38 2S 0.00942 -0.00849 -0.00002 0.00000 -0.00008 39 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 40 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 41 2PZ 0.00005 -0.00004 -0.00001 0.00000 0.00000 42 3S -0.00422 0.00341 -0.00020 -0.00002 -0.00089 43 3PX 0.00000 0.00000 -0.00001 0.00005 0.00000 44 3PY 0.00000 0.00000 -0.00001 0.00008 0.00000 45 3PZ -0.00021 0.00015 0.00004 0.00000 -0.00008 46 4S 0.00446 -0.00272 0.00069 0.00007 0.00227 47 4PX 0.00000 0.00000 0.00004 -0.00036 0.00002 48 4PY 0.00000 0.00000 0.00005 -0.00047 0.00001 49 4PZ 0.00111 -0.00048 0.00006 0.00001 0.00118 50 5D 0 0.00005 -0.00002 0.00000 0.00000 0.00011 51 5D+1 0.00000 0.00000 0.00000 -0.00002 0.00001 52 5D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 53 5D+2 0.00003 -0.00004 -0.00002 0.00000 0.00009 54 5D-2 0.00004 -0.00004 0.00003 0.00000 0.00011 55 4 Cl 1S 0.66564 0.74153 -0.00013 -0.00001 -0.00002 56 2S 0.00846 0.00945 -0.00002 0.00000 -0.00008 57 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 59 2PZ -0.00005 -0.00005 0.00001 0.00000 0.00000 60 3S -0.00383 -0.00384 -0.00020 -0.00002 -0.00089 61 3PX 0.00000 0.00000 -0.00001 0.00005 0.00000 62 3PY 0.00000 0.00000 -0.00001 0.00008 0.00000 63 3PZ 0.00019 0.00017 -0.00004 0.00000 0.00008 64 4S 0.00414 0.00319 0.00069 0.00007 0.00227 65 4PX 0.00000 0.00000 0.00004 -0.00036 0.00002 66 4PY 0.00000 0.00000 0.00005 -0.00047 0.00001 67 4PZ -0.00105 -0.00060 -0.00006 -0.00001 -0.00118 68 5D 0 0.00005 0.00003 0.00000 0.00000 0.00011 69 5D+1 0.00000 0.00000 0.00000 0.00002 -0.00001 70 5D-1 0.00000 0.00000 0.00000 0.00004 0.00000 71 5D+2 0.00002 0.00004 -0.00002 0.00000 0.00009 72 5D-2 0.00003 0.00004 0.00003 0.00000 0.00011 73 5 Cl 1S 0.00012 0.00001 0.77491 -0.62647 0.00000 74 2S -0.00001 0.00000 0.00987 -0.00798 -0.00005 75 2PX -0.00001 0.00000 -0.00001 0.00001 0.00000 76 2PY 0.00000 0.00000 -0.00006 0.00005 0.00004 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.00018 -0.00001 -0.00408 0.00321 -0.00028 79 3PX 0.00006 0.00000 0.00006 -0.00007 0.00001 80 3PY -0.00001 0.00000 0.00020 -0.00015 -0.00012 81 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 82 4S 0.00052 0.00003 0.00378 -0.00284 0.00102 83 4PX -0.00030 -0.00002 -0.00022 0.00025 -0.00021 84 4PY -0.00012 -0.00001 -0.00081 0.00062 -0.00059 85 4PZ -0.00001 0.00016 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 -0.00002 0.00002 -0.00010 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 89 5D+2 0.00001 0.00000 -0.00004 0.00003 -0.00017 90 5D-2 0.00003 0.00000 0.00002 -0.00002 0.00006 91 6 Cl 1S 0.00012 0.00001 0.62647 0.77491 0.00000 92 2S -0.00001 0.00000 0.00798 0.00987 -0.00005 93 2PX 0.00001 0.00000 0.00001 0.00002 0.00000 94 2PY 0.00000 0.00000 0.00005 0.00006 -0.00003 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00018 -0.00001 -0.00332 -0.00400 -0.00026 97 3PX -0.00006 0.00000 -0.00004 -0.00008 0.00000 98 3PY 0.00001 0.00000 -0.00016 -0.00019 0.00011 99 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 100 4S 0.00052 0.00003 0.00311 0.00357 0.00094 101 4PX 0.00030 0.00002 0.00016 0.00029 0.00020 102 4PY 0.00012 0.00001 0.00066 0.00078 0.00054 103 4PZ -0.00001 0.00016 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00009 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00002 0.00000 0.00000 0.00000 107 5D+2 0.00001 0.00000 -0.00004 -0.00004 -0.00015 108 5D-2 0.00003 0.00000 0.00001 0.00002 0.00006 109 7 Br 1S -0.00002 0.00000 0.00001 -0.00001 -0.00002 110 2S 0.00011 0.00001 -0.00014 0.00006 0.00014 111 3PX -0.00003 0.00000 0.00000 0.00002 0.00004 112 3PY -0.00005 0.00000 0.00004 0.00005 -0.00004 113 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 114 4PX 0.00020 0.00001 -0.00003 0.00000 0.00025 115 4PY 0.00015 0.00001 -0.00017 -0.00018 -0.00012 116 4PZ -0.00001 0.00016 0.00000 0.00000 0.00000 117 8 Br 1S -0.00002 0.00000 0.00001 0.00001 -0.00002 118 2S 0.00011 0.00001 -0.00012 -0.00008 0.00015 119 3PX 0.00003 0.00000 0.00000 0.00002 -0.00004 120 3PY 0.00005 0.00000 -0.00005 0.00004 0.00004 121 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 122 4PX -0.00020 -0.00001 0.00003 0.00001 -0.00027 123 4PY -0.00015 -0.00001 0.00020 -0.00014 0.00013 124 4PZ -0.00001 0.00016 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47098 -9.47096 1 1 Al 1S -0.67896 0.00005 0.00000 0.00000 0.00001 2 2S -0.00749 -0.00020 0.00000 0.00001 0.00014 3 2PX 0.00003 0.00015 0.00000 0.00000 -0.00006 4 2PY -0.00002 0.00003 0.00000 0.00009 -0.00007 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 3S 0.00249 0.00162 0.00004 0.00026 0.00061 7 3PX -0.00003 -0.00274 -0.00006 0.00038 0.00021 8 3PY 0.00029 -0.00078 -0.00002 0.00103 -0.00111 9 3PZ 0.00000 -0.00004 0.00150 0.00000 0.00000 10 4S 0.00031 0.00859 0.00020 0.00785 -0.01191 11 4PX -0.00033 -0.00458 -0.00011 -0.00178 0.00326 12 4PY 0.00010 -0.00064 -0.00001 0.00670 -0.00286 13 4PZ 0.00000 -0.00008 0.00342 0.00000 0.00000 14 5D 0 -0.00008 0.00004 0.00000 -0.00002 -0.00002 15 5D+1 0.00000 0.00001 -0.00064 0.00000 0.00000 16 5D-1 0.00000 0.00001 -0.00022 0.00000 0.00000 17 5D+2 -0.00013 0.00034 0.00001 0.00003 -0.00011 18 5D-2 0.00004 0.00048 0.00001 0.00004 -0.00013 19 2 Al 1S 0.73038 0.00005 0.00000 0.00000 -0.00001 20 2S 0.00806 -0.00020 0.00000 0.00002 -0.00014 21 2PX 0.00004 -0.00015 0.00000 0.00001 -0.00006 22 2PY -0.00002 -0.00003 0.00000 -0.00008 -0.00008 23 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 24 3S -0.00273 0.00162 0.00004 0.00030 -0.00059 25 3PX -0.00007 0.00274 0.00006 -0.00040 0.00018 26 3PY 0.00030 0.00078 0.00002 -0.00095 -0.00119 27 3PZ 0.00000 -0.00004 0.00150 0.00000 0.00000 28 4S -0.00032 0.00859 0.00020 0.00695 0.01247 29 4PX -0.00036 0.00458 0.00011 0.00153 0.00338 30 4PY 0.00011 0.00064 0.00002 -0.00647 -0.00335 31 4PZ 0.00000 -0.00008 0.00342 0.00000 0.00000 32 5D 0 0.00008 0.00004 0.00000 -0.00002 0.00002 33 5D+1 0.00000 -0.00002 0.00064 0.00000 0.00000 34 5D-1 0.00000 -0.00001 0.00022 0.00000 0.00000 35 5D+2 0.00013 0.00034 0.00001 0.00003 0.00011 36 5D-2 -0.00005 0.00048 0.00001 0.00003 0.00014 37 3 Cl 1S 0.00000 -0.20664 0.19717 0.00011 0.00000 38 2S 0.00000 0.74376 -0.70933 -0.00021 -0.00001 39 2PX 0.00001 0.00000 0.00000 0.00000 0.00004 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00006 41 2PZ 0.00000 0.00253 -0.00244 0.00005 0.00000 42 3S -0.00003 0.03263 -0.02917 0.00103 0.00004 43 3PX -0.00001 0.00000 0.00000 0.00001 -0.00026 44 3PY 0.00002 0.00000 0.00000 0.00002 -0.00043 45 3PZ 0.00000 0.00134 -0.00107 -0.00023 -0.00001 46 4S 0.00008 -0.02453 0.01658 -0.00368 -0.00014 47 4PX -0.00055 0.00000 0.00000 -0.00007 0.00187 48 4PY -0.00035 0.00000 0.00000 -0.00009 0.00251 49 4PZ 0.00004 -0.00572 0.00270 -0.00033 -0.00001 50 5D 0 0.00000 -0.00015 0.00006 0.00001 0.00000 51 5D+1 -0.00019 0.00000 0.00000 0.00000 0.00009 52 5D-1 -0.00009 0.00000 0.00000 -0.00001 0.00018 53 5D+2 0.00000 -0.00002 0.00009 0.00008 0.00000 54 5D-2 0.00000 -0.00007 0.00009 -0.00017 -0.00001 55 4 Cl 1S 0.00000 -0.19711 -0.20669 0.00011 0.00000 56 2S 0.00000 0.70948 0.74362 -0.00021 -0.00001 57 2PX 0.00001 0.00000 0.00000 0.00000 0.00004 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00006 59 2PZ 0.00000 -0.00242 -0.00256 -0.00005 0.00000 60 3S -0.00003 0.03122 0.03067 0.00103 0.00004 61 3PX -0.00001 0.00000 0.00000 0.00001 -0.00026 62 3PY 0.00002 0.00000 0.00000 0.00002 -0.00043 63 3PZ 0.00000 -0.00129 -0.00113 0.00023 0.00001 64 4S 0.00008 -0.02372 -0.01772 -0.00368 -0.00014 65 4PX -0.00055 0.00000 0.00000 -0.00007 0.00187 66 4PY -0.00035 0.00000 0.00000 -0.00009 0.00251 67 4PZ -0.00004 0.00559 0.00296 0.00033 0.00001 68 5D 0 0.00000 -0.00015 -0.00007 0.00001 0.00000 69 5D+1 0.00019 0.00000 0.00000 0.00000 -0.00009 70 5D-1 0.00009 0.00000 0.00000 0.00001 -0.00018 71 5D+2 0.00000 -0.00001 -0.00009 0.00008 0.00000 72 5D-2 0.00000 -0.00006 -0.00009 -0.00017 -0.00001 73 5 Cl 1S 0.00001 -0.00006 0.00000 -0.20936 0.19433 74 2S 0.00005 0.00037 0.00001 0.75329 -0.69913 75 2PX 0.00000 0.00005 0.00000 -0.00037 0.00032 76 2PY -0.00003 -0.00002 0.00000 -0.00266 0.00248 77 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 78 3S 0.00029 0.00091 0.00002 0.03145 -0.02870 79 3PX -0.00002 -0.00031 -0.00001 -0.00030 0.00040 80 3PY 0.00010 0.00008 0.00000 -0.00124 0.00110 81 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 82 4S -0.00102 -0.00281 -0.00007 -0.02058 0.01781 83 4PX 0.00017 0.00157 0.00004 0.00104 -0.00137 84 4PY 0.00062 0.00064 0.00002 0.00409 -0.00362 85 4PZ 0.00000 0.00002 -0.00084 0.00000 0.00000 86 5D 0 0.00010 0.00003 0.00000 0.00000 -0.00001 87 5D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00008 0.00000 0.00000 89 5D+2 0.00017 -0.00002 0.00000 0.00002 0.00000 90 5D-2 -0.00005 -0.00014 0.00000 -0.00004 0.00005 91 6 Cl 1S -0.00001 -0.00006 0.00000 -0.19431 -0.20937 92 2S -0.00005 0.00037 0.00001 0.69915 0.75327 93 2PX 0.00000 -0.00005 0.00000 0.00034 0.00035 94 2PY -0.00003 0.00002 0.00000 0.00247 0.00267 95 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 96 3S -0.00031 0.00091 0.00002 0.02923 0.03097 97 3PX -0.00002 0.00031 0.00001 0.00027 0.00042 98 3PY 0.00011 -0.00008 0.00000 0.00116 0.00119 99 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 100 4S 0.00109 -0.00281 -0.00007 -0.01920 -0.01929 101 4PX 0.00019 -0.00157 -0.00004 -0.00094 -0.00144 102 4PY 0.00066 -0.00064 -0.00002 -0.00381 -0.00391 103 4PZ 0.00000 0.00002 -0.00084 0.00000 0.00000 104 5D 0 -0.00011 0.00003 0.00000 0.00000 0.00001 105 5D+1 0.00000 0.00000 0.00002 0.00000 0.00000 106 5D-1 0.00000 0.00000 -0.00008 0.00000 0.00000 107 5D+2 -0.00018 -0.00002 0.00000 0.00002 0.00000 108 5D-2 0.00005 -0.00014 0.00000 -0.00003 -0.00005 109 7 Br 1S -0.00003 0.00001 0.00000 0.00000 0.00000 110 2S 0.00021 -0.00047 -0.00001 0.00064 -0.00029 111 3PX 0.00004 0.00015 0.00000 -0.00001 -0.00012 112 3PY -0.00003 0.00028 0.00001 -0.00023 -0.00024 113 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 114 4PX 0.00026 -0.00102 -0.00002 0.00017 0.00002 115 4PY -0.00020 -0.00078 -0.00002 0.00099 0.00091 116 4PZ 0.00000 0.00002 -0.00088 0.00000 0.00000 117 8 Br 1S 0.00003 0.00001 0.00000 0.00000 0.00000 118 2S -0.00020 -0.00047 -0.00001 0.00062 0.00034 119 3PX 0.00003 -0.00015 0.00000 0.00002 -0.00011 120 3PY -0.00002 -0.00028 -0.00001 0.00024 -0.00022 121 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 122 4PX 0.00024 0.00102 0.00002 -0.00017 0.00001 123 4PY -0.00019 0.00078 0.00002 -0.00106 0.00083 124 4PZ 0.00000 0.00002 -0.00088 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 1 1 Al 1S -0.00005 0.00000 0.00000 0.00001 0.00000 2 2S -0.00021 -0.00002 0.00006 -0.00038 -0.00005 3 2PX -0.00019 -0.00002 -0.00002 0.00013 0.00000 4 2PY -0.00013 -0.00001 -0.00001 0.00006 -0.00002 5 2PZ -0.00001 0.00015 -0.00009 -0.00001 0.00000 6 3S -0.00252 -0.00022 0.00024 -0.00141 -0.00013 7 3PX 0.00013 0.00001 -0.00009 0.00053 -0.00001 8 3PY 0.00066 0.00006 -0.00004 0.00022 0.00024 9 3PZ -0.00004 0.00050 -0.00075 -0.00013 0.00000 10 4S 0.01872 0.00163 0.00003 -0.00017 0.00184 11 4PX -0.00849 -0.00074 -0.00009 0.00055 -0.00162 12 4PY -0.00252 -0.00022 -0.00009 0.00056 0.00314 13 4PZ -0.00033 0.00380 0.00166 0.00028 0.00000 14 5D 0 -0.00001 0.00000 -0.00009 0.00052 -0.00006 15 5D+1 -0.00006 0.00063 -0.00076 -0.00013 0.00000 16 5D-1 -0.00002 0.00028 -0.00028 -0.00005 -0.00001 17 5D+2 -0.00060 -0.00005 -0.00005 0.00031 0.00004 18 5D-2 -0.00031 -0.00003 -0.00005 0.00031 -0.00012 19 2 Al 1S 0.00005 0.00000 0.00000 0.00001 0.00000 20 2S 0.00021 0.00002 0.00006 -0.00038 0.00005 21 2PX -0.00019 -0.00002 0.00002 -0.00013 0.00000 22 2PY -0.00013 -0.00001 0.00001 -0.00006 -0.00002 23 2PZ 0.00001 -0.00015 -0.00009 -0.00001 0.00000 24 3S 0.00252 0.00022 0.00024 -0.00141 0.00013 25 3PX 0.00013 0.00001 0.00009 -0.00053 -0.00001 26 3PY 0.00066 0.00006 0.00004 -0.00022 0.00024 27 3PZ 0.00004 -0.00050 -0.00075 -0.00013 0.00000 28 4S -0.01872 -0.00163 0.00003 -0.00017 -0.00184 29 4PX -0.00849 -0.00074 0.00010 -0.00055 -0.00162 30 4PY -0.00252 -0.00022 0.00010 -0.00056 0.00314 31 4PZ 0.00033 -0.00380 0.00166 0.00028 0.00000 32 5D 0 0.00001 0.00000 -0.00009 0.00052 0.00006 33 5D+1 -0.00005 0.00063 0.00076 0.00013 0.00000 34 5D-1 -0.00002 0.00028 0.00028 0.00005 -0.00001 35 5D+2 0.00060 0.00005 -0.00005 0.00031 -0.00004 36 5D-2 0.00031 0.00003 -0.00005 0.00031 0.00012 37 3 Cl 1S 0.00000 0.00000 0.00093 -0.00067 0.00000 38 2S 0.00000 0.00000 -0.00335 0.00237 0.00000 39 2PX 0.70552 -0.59289 -0.00011 0.00008 -0.26759 40 2PY 0.27811 -0.23307 -0.00010 0.00007 0.67867 41 2PZ 0.00013 -0.00011 0.80793 -0.57324 0.00005 42 3S 0.00000 0.00000 0.00094 -0.00082 0.00000 43 3PX 0.02233 -0.01843 0.00000 0.00000 -0.00795 44 3PY 0.00891 -0.00725 0.00000 0.00000 0.02043 45 3PZ 0.00000 0.00000 0.02463 -0.01713 0.00000 46 4S 0.00000 0.00000 -0.00045 0.00157 0.00000 47 4PX -0.01100 0.00719 0.00000 0.00000 0.00259 48 4PY -0.00482 0.00281 0.00000 0.00000 -0.00772 49 4PZ 0.00000 0.00000 -0.00856 0.00508 0.00000 50 5D 0 0.00000 0.00000 0.00012 -0.00032 0.00000 51 5D+1 0.00015 -0.00025 0.00000 0.00000 -0.00005 52 5D-1 0.00003 -0.00010 0.00000 0.00000 0.00010 53 5D+2 0.00000 0.00000 0.00005 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00005 -0.00001 0.00000 55 4 Cl 1S 0.00000 0.00000 -0.00066 -0.00094 0.00000 56 2S 0.00000 0.00000 0.00238 0.00334 0.00000 57 2PX 0.59257 0.70579 -0.00010 -0.00015 -0.24594 58 2PY 0.23369 0.27759 -0.00001 -0.00001 0.62362 59 2PZ 0.00011 0.00013 0.57317 0.80798 -0.00004 60 3S 0.00000 0.00000 -0.00062 -0.00108 0.00000 61 3PX 0.01881 0.02201 0.00000 0.00000 -0.00732 62 3PY 0.00753 0.00868 0.00000 0.00000 0.01882 63 3PZ 0.00000 0.00000 0.01759 0.02431 0.00000 64 4S 0.00000 0.00000 -0.00009 0.00164 0.00000 65 4PX -0.00959 -0.00898 0.00000 0.00000 0.00240 66 4PY -0.00427 -0.00360 0.00000 0.00000 -0.00725 67 4PZ 0.00000 0.00000 -0.00640 -0.00763 0.00000 68 5D 0 0.00000 0.00000 -0.00001 -0.00034 0.00000 69 5D+1 -0.00011 -0.00028 0.00000 0.00000 0.00004 70 5D-1 -0.00001 -0.00011 0.00000 0.00000 -0.00008 71 5D+2 0.00000 0.00000 -0.00005 -0.00001 0.00000 72 5D-2 0.00000 0.00000 -0.00004 -0.00002 0.00000 73 5 Cl 1S 0.00002 0.00000 0.00000 0.00002 0.00002 74 2S 0.00009 0.00001 0.00000 -0.00002 0.00005 75 2PX -0.00008 -0.00001 0.00001 -0.00004 0.00004 76 2PY 0.00015 0.00001 0.00002 -0.00013 0.00013 77 2PZ 0.00000 0.00004 0.00010 0.00002 0.00001 78 3S 0.00088 0.00008 -0.00007 0.00039 0.00058 79 3PX -0.00025 -0.00002 0.00001 -0.00008 0.00007 80 3PY 0.00020 0.00002 0.00004 -0.00026 0.00023 81 3PZ -0.00001 0.00010 0.00025 0.00004 0.00001 82 4S -0.00366 -0.00032 0.00010 -0.00057 -0.00253 83 4PX 0.00150 0.00013 0.00000 -0.00002 0.00017 84 4PY 0.00106 0.00009 -0.00004 0.00023 0.00002 85 4PZ 0.00006 -0.00068 -0.00065 -0.00011 -0.00002 86 5D 0 0.00005 0.00000 0.00001 -0.00004 0.00000 87 5D+1 0.00000 -0.00006 0.00004 0.00001 0.00000 88 5D-1 -0.00001 0.00006 0.00001 0.00000 0.00000 89 5D+2 0.00009 0.00001 0.00001 -0.00007 -0.00002 90 5D-2 -0.00011 -0.00001 -0.00001 0.00005 0.00000 91 6 Cl 1S -0.00002 0.00000 0.00000 0.00002 -0.00002 92 2S -0.00009 -0.00001 0.00000 -0.00002 -0.00005 93 2PX -0.00008 -0.00001 -0.00001 0.00004 0.00004 94 2PY 0.00014 0.00001 -0.00002 0.00013 0.00013 95 2PZ 0.00000 -0.00004 0.00010 0.00002 -0.00001 96 3S -0.00088 -0.00008 -0.00007 0.00039 -0.00058 97 3PX -0.00025 -0.00002 -0.00001 0.00008 0.00007 98 3PY 0.00020 0.00002 -0.00004 0.00026 0.00023 99 3PZ 0.00001 -0.00010 0.00025 0.00004 -0.00001 100 4S 0.00367 0.00032 0.00010 -0.00057 0.00253 101 4PX 0.00150 0.00013 0.00000 0.00002 0.00017 102 4PY 0.00106 0.00009 0.00004 -0.00023 0.00002 103 4PZ -0.00006 0.00068 -0.00065 -0.00011 0.00002 104 5D 0 -0.00005 0.00000 0.00001 -0.00004 0.00000 105 5D+1 0.00000 -0.00006 -0.00004 -0.00001 0.00000 106 5D-1 -0.00001 0.00006 -0.00001 0.00000 0.00000 107 5D+2 -0.00009 -0.00001 0.00001 -0.00007 0.00002 108 5D-2 0.00011 0.00001 -0.00001 0.00005 0.00000 109 7 Br 1S 0.00004 0.00000 0.00000 0.00002 -0.00002 110 2S 0.00120 0.00010 -0.00001 0.00008 -0.00100 111 3PX 0.00004 0.00000 -0.00003 0.00016 -0.00027 112 3PY -0.00027 -0.00002 0.00002 -0.00012 0.00020 113 3PZ 0.00001 -0.00012 0.00025 0.00004 0.00001 114 4PX 0.00107 0.00009 0.00000 0.00001 0.00022 115 4PY 0.00048 0.00004 -0.00003 0.00017 -0.00042 116 4PZ -0.00006 0.00071 -0.00063 -0.00011 -0.00002 117 8 Br 1S -0.00004 0.00000 0.00000 0.00002 0.00002 118 2S -0.00120 -0.00010 -0.00001 0.00008 0.00100 119 3PX 0.00004 0.00000 0.00003 -0.00016 -0.00027 120 3PY -0.00027 -0.00002 -0.00002 0.00012 0.00020 121 3PZ -0.00001 0.00012 0.00025 0.00004 -0.00001 122 4PX 0.00107 0.00009 0.00000 -0.00001 0.00022 123 4PY 0.00048 0.00004 0.00003 -0.00017 -0.00042 124 4PZ 0.00006 -0.00071 -0.00063 -0.00011 0.00002 16 17 18 19 20 O O O O O Eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 1 1 Al 1S 0.00000 0.00004 -0.00002 0.00000 0.00000 2 2S 0.00000 -0.00043 0.00023 0.00000 0.00000 3 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00032 0.00012 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 0.00004 0.00005 6 3S -0.00001 0.00001 0.00012 0.00000 0.00000 7 3PX 0.00000 0.00016 0.00003 0.00000 0.00000 8 3PY 0.00001 0.00106 -0.00033 0.00000 0.00000 9 3PZ -0.00003 0.00000 0.00000 -0.00002 -0.00028 10 4S 0.00008 -0.00281 0.00039 0.00000 0.00000 11 4PX -0.00007 0.00097 -0.00008 0.00000 0.00000 12 4PY 0.00013 0.00047 0.00012 0.00000 0.00000 13 4PZ -0.00005 0.00000 0.00000 0.00331 0.00158 14 5D 0 0.00000 -0.00099 0.00052 0.00000 0.00000 15 5D+1 -0.00006 0.00000 0.00000 -0.00018 -0.00001 16 5D-1 0.00018 0.00000 0.00000 -0.00015 0.00005 17 5D+2 0.00000 -0.00179 0.00079 0.00000 0.00000 18 5D-2 -0.00001 0.00034 -0.00024 0.00000 0.00000 19 2 Al 1S 0.00000 -0.00002 -0.00004 0.00000 0.00000 20 2S 0.00000 0.00017 0.00045 0.00000 0.00000 21 2PX 0.00000 -0.00003 -0.00003 0.00000 0.00000 22 2PY 0.00000 -0.00016 -0.00031 0.00000 0.00000 23 2PZ -0.00001 0.00000 0.00000 -0.00001 0.00006 24 3S 0.00001 -0.00009 0.00008 0.00000 0.00000 25 3PX 0.00000 0.00014 0.00008 0.00000 0.00000 26 3PY 0.00001 0.00058 0.00095 0.00000 0.00000 27 3PZ 0.00003 0.00000 0.00000 -0.00011 -0.00025 28 4S -0.00008 0.00186 0.00215 0.00000 0.00000 29 4PX -0.00007 0.00068 0.00070 0.00000 0.00000 30 4PY 0.00013 0.00043 0.00022 0.00000 0.00000 31 4PZ 0.00005 0.00000 0.00000 -0.00215 0.00297 32 5D 0 0.00000 0.00040 0.00104 0.00000 0.00000 33 5D+1 -0.00006 0.00000 0.00000 -0.00015 0.00009 34 5D-1 0.00018 0.00000 0.00000 -0.00016 0.00003 35 5D+2 0.00000 0.00082 0.00178 0.00000 0.00000 36 5D-2 0.00000 -0.00010 -0.00041 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 38 2S 0.00000 -0.00002 0.00005 -0.00001 -0.00003 39 2PX 0.24534 -0.00011 -0.00004 0.00015 -0.00004 40 2PY -0.62399 -0.00028 -0.00011 -0.00020 0.00005 41 2PZ -0.00004 -0.00008 0.00022 -0.00005 -0.00019 42 3S 0.00000 -0.00003 0.00007 -0.00008 -0.00031 43 3PX 0.00716 0.00007 0.00002 -0.00021 0.00005 44 3PY -0.01821 0.00028 0.00011 0.00022 -0.00006 45 3PZ 0.00000 0.00007 -0.00018 0.00006 0.00025 46 4S 0.00000 0.00037 -0.00099 0.00041 0.00161 47 4PX -0.00210 0.00050 0.00019 0.00108 -0.00028 48 4PY 0.00523 -0.00043 -0.00016 -0.00023 0.00006 49 4PZ 0.00000 0.00007 -0.00018 -0.00015 -0.00058 50 5D 0 0.00000 0.00002 -0.00005 -0.00001 -0.00004 51 5D+1 0.00005 0.00012 0.00005 0.00003 -0.00001 52 5D-1 -0.00015 0.00004 0.00001 -0.00002 0.00001 53 5D+2 0.00000 0.00003 -0.00007 0.00001 0.00004 54 5D-2 0.00000 0.00001 -0.00002 -0.00001 -0.00003 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00001 56 2S 0.00000 -0.00002 0.00005 0.00001 0.00003 57 2PX -0.26703 -0.00011 -0.00004 -0.00015 0.00004 58 2PY 0.67900 -0.00028 -0.00011 0.00020 -0.00005 59 2PZ -0.00004 0.00008 -0.00022 -0.00005 -0.00019 60 3S 0.00000 -0.00003 0.00007 0.00008 0.00031 61 3PX -0.00781 0.00007 0.00002 0.00021 -0.00005 62 3PY 0.01987 0.00028 0.00011 -0.00022 0.00006 63 3PZ 0.00000 -0.00007 0.00018 0.00006 0.00025 64 4S 0.00000 0.00037 -0.00099 -0.00041 -0.00161 65 4PX 0.00231 0.00050 0.00019 -0.00108 0.00028 66 4PY -0.00587 -0.00043 -0.00016 0.00023 -0.00006 67 4PZ 0.00000 -0.00007 0.00018 -0.00015 -0.00058 68 5D 0 0.00000 0.00002 -0.00005 0.00001 0.00004 69 5D+1 0.00006 -0.00012 -0.00005 0.00003 -0.00001 70 5D-1 -0.00015 -0.00004 -0.00001 -0.00002 0.00001 71 5D+2 0.00000 0.00003 -0.00007 -0.00001 -0.00004 72 5D-2 0.00000 0.00001 -0.00002 0.00001 0.00003 73 5 Cl 1S 0.00000 -0.00109 0.00049 0.00000 0.00000 74 2S 0.00000 0.00396 -0.00179 0.00000 0.00000 75 2PX 0.00000 0.11132 -0.05045 -0.00013 -0.00008 76 2PY 0.00001 0.89530 -0.40580 0.00000 0.00000 77 2PZ -0.00014 0.00002 -0.00001 0.85206 0.50579 78 3S 0.00002 -0.00098 0.00048 0.00000 0.00000 79 3PX 0.00000 0.00348 -0.00157 0.00000 0.00000 80 3PY 0.00001 0.02736 -0.01239 0.00000 0.00000 81 3PZ -0.00029 0.00000 0.00000 0.02507 0.01485 82 4S -0.00011 0.00051 -0.00034 0.00000 0.00000 83 4PX 0.00001 -0.00120 0.00054 0.00000 0.00000 84 4PY 0.00000 -0.00762 0.00347 0.00000 0.00000 85 4PZ 0.00058 0.00000 0.00000 -0.00795 -0.00463 86 5D 0 0.00000 0.00039 -0.00017 0.00000 0.00000 87 5D+1 -0.00004 0.00000 0.00000 -0.00003 -0.00001 88 5D-1 -0.00003 0.00000 0.00000 -0.00018 -0.00011 89 5D+2 0.00000 0.00066 -0.00030 0.00000 0.00000 90 5D-2 0.00000 -0.00016 0.00007 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00049 0.00109 0.00000 0.00000 92 2S 0.00000 -0.00180 -0.00396 0.00000 0.00000 93 2PX 0.00000 0.05042 0.11122 0.00006 -0.00011 94 2PY 0.00001 0.40580 0.89531 0.00001 -0.00001 95 2PZ 0.00014 0.00001 0.00003 -0.50578 0.85207 96 3S -0.00002 0.00042 0.00101 0.00000 0.00000 97 3PX 0.00000 0.00158 0.00347 0.00000 0.00000 98 3PY 0.00001 0.01241 0.02735 0.00000 0.00000 99 3PZ 0.00029 0.00000 0.00000 -0.01490 0.02504 100 4S 0.00011 -0.00015 -0.00059 0.00000 0.00000 101 4PX 0.00001 -0.00055 -0.00119 0.00000 0.00000 102 4PY 0.00000 -0.00345 -0.00763 0.00000 0.00000 103 4PZ -0.00058 0.00000 0.00000 0.00477 -0.00787 104 5D 0 0.00000 -0.00018 -0.00039 0.00000 0.00000 105 5D+1 -0.00004 0.00000 0.00000 -0.00002 0.00003 106 5D-1 -0.00003 0.00000 0.00000 -0.00011 0.00018 107 5D+2 0.00000 -0.00030 -0.00066 0.00000 0.00000 108 5D-2 0.00000 0.00007 0.00015 0.00000 0.00000 109 7 Br 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 110 2S -0.00004 -0.00028 -0.00042 0.00000 0.00000 111 3PX -0.00001 -0.00003 -0.00001 0.00000 0.00000 112 3PY 0.00001 0.00013 0.00027 0.00000 0.00000 113 3PZ -0.00027 0.00000 0.00000 -0.00018 0.00035 114 4PX 0.00001 -0.00016 -0.00033 0.00000 0.00000 115 4PY -0.00002 -0.00014 -0.00024 0.00000 0.00000 116 4PZ 0.00050 0.00000 0.00000 0.00061 -0.00102 117 8 Br 1S 0.00000 0.00002 -0.00001 0.00000 0.00000 118 2S 0.00004 0.00049 -0.00013 0.00000 0.00000 119 3PX -0.00001 -0.00003 -0.00001 0.00000 0.00000 120 3PY 0.00001 0.00028 -0.00012 0.00000 0.00000 121 3PZ 0.00027 0.00000 0.00000 0.00033 0.00022 122 4PX 0.00001 -0.00033 0.00014 0.00000 0.00000 123 4PY -0.00002 -0.00026 0.00009 0.00000 0.00000 124 4PZ -0.00050 0.00000 0.00000 -0.00102 -0.00061 21 22 23 24 25 O O O O O Eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 1 1 Al 1S 0.00001 0.00000 -0.19232 0.17847 0.00000 2 2S 0.00036 -0.00005 0.75253 -0.69828 0.00000 3 2PX 0.00003 -0.00006 -0.00283 0.00274 -0.00022 4 2PY 0.00001 -0.00003 -0.00157 0.00151 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.88650 6 3S 0.00206 -0.00023 0.02112 -0.01834 0.00000 7 3PX -0.00015 0.00035 -0.00213 0.00033 -0.00001 8 3PY -0.00020 0.00024 -0.00028 -0.00052 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02833 10 4S -0.01113 0.00035 -0.00198 0.00520 0.00000 11 4PX 0.00863 -0.00265 -0.00128 -0.00114 0.00000 12 4PY 0.00182 -0.00015 0.00059 -0.00116 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00586 14 5D 0 0.00005 0.00022 -0.00041 0.00034 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00225 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00098 17 5D+2 -0.00003 0.00005 0.00008 0.00026 0.00000 18 5D-2 -0.00026 0.00006 0.00038 -0.00008 0.00000 19 2 Al 1S -0.00001 0.00000 -0.17844 -0.19235 0.00000 20 2S -0.00035 -0.00011 0.69824 0.75258 0.00000 21 2PX 0.00002 0.00006 0.00262 0.00294 0.00013 22 2PY 0.00000 0.00003 0.00145 0.00162 0.00005 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.44624 24 3S -0.00199 -0.00058 0.01969 0.01987 0.00000 25 3PX -0.00009 -0.00037 0.00210 0.00049 0.00000 26 3PY -0.00015 -0.00027 0.00032 -0.00050 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01408 28 4S 0.01091 0.00226 -0.00159 -0.00533 0.00000 29 4PX 0.00804 0.00410 0.00136 -0.00104 0.00000 30 4PY 0.00177 0.00046 -0.00050 -0.00120 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00249 32 5D 0 -0.00009 0.00021 -0.00039 -0.00037 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00094 34 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00041 35 5D+2 0.00002 0.00005 0.00010 -0.00025 0.00000 36 5D-2 0.00024 0.00010 0.00037 0.00011 0.00000 37 3 Cl 1S 0.00000 0.00002 0.00009 0.00000 -0.00004 38 2S -0.00001 0.00006 0.00015 0.00001 0.00012 39 2PX 0.00020 0.00002 0.00000 0.00002 0.00035 40 2PY 0.00003 0.00000 0.00000 0.00002 0.00014 41 2PZ 0.00000 0.00005 -0.00011 0.00000 0.00012 42 3S -0.00006 0.00070 0.00275 0.00010 -0.00040 43 3PX -0.00028 -0.00002 -0.00001 0.00018 -0.00038 44 3PY -0.00006 -0.00001 0.00000 0.00000 -0.00014 45 3PZ 0.00000 -0.00002 0.00039 0.00001 -0.00019 46 4S 0.00027 -0.00313 -0.00732 -0.00027 0.00109 47 4PX 0.00183 0.00016 -0.00005 0.00128 0.00338 48 4PY 0.00095 0.00008 -0.00003 0.00087 0.00133 49 4PZ 0.00006 -0.00070 -0.00440 -0.00016 0.00118 50 5D 0 0.00000 -0.00004 -0.00030 -0.00001 -0.00005 51 5D+1 0.00006 0.00001 -0.00002 0.00046 0.00019 52 5D-1 0.00003 0.00000 -0.00001 0.00021 0.00007 53 5D+2 0.00000 0.00003 -0.00024 -0.00001 0.00008 54 5D-2 0.00000 0.00004 -0.00027 -0.00001 0.00007 55 4 Cl 1S 0.00000 0.00002 0.00009 0.00000 0.00004 56 2S -0.00001 0.00006 0.00015 0.00001 -0.00012 57 2PX 0.00020 0.00002 0.00000 0.00002 -0.00035 58 2PY 0.00003 0.00000 0.00000 0.00002 -0.00014 59 2PZ 0.00000 -0.00005 0.00011 0.00000 0.00012 60 3S -0.00006 0.00070 0.00275 0.00010 0.00040 61 3PX -0.00028 -0.00002 -0.00001 0.00018 0.00038 62 3PY -0.00006 -0.00001 0.00000 0.00000 0.00014 63 3PZ 0.00000 0.00002 -0.00039 -0.00001 -0.00019 64 4S 0.00027 -0.00313 -0.00732 -0.00027 -0.00109 65 4PX 0.00183 0.00016 -0.00005 0.00128 -0.00338 66 4PY 0.00095 0.00008 -0.00003 0.00087 -0.00133 67 4PZ -0.00006 0.00070 0.00440 0.00016 0.00119 68 5D 0 0.00000 -0.00004 -0.00030 -0.00001 0.00005 69 5D+1 -0.00006 -0.00001 0.00002 -0.00046 0.00019 70 5D-1 -0.00003 0.00000 0.00001 -0.00021 0.00007 71 5D+2 0.00000 0.00003 -0.00024 -0.00001 -0.00008 72 5D-2 0.00000 0.00004 -0.00027 -0.00001 -0.00007 73 5 Cl 1S -0.00004 0.00002 0.00005 -0.00005 0.00000 74 2S 0.00004 -0.00005 -0.00006 0.00006 0.00000 75 2PX 0.75290 -0.63238 0.00002 -0.00002 0.00000 76 2PY -0.09365 0.07864 0.00016 -0.00016 0.00000 77 2PZ 0.00012 -0.00009 0.00000 0.00000 -0.00010 78 3S -0.00055 0.00014 0.00087 -0.00089 0.00000 79 3PX 0.02247 -0.01871 -0.00001 0.00001 0.00000 80 3PY -0.00268 0.00226 -0.00003 0.00007 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 82 4S 0.00168 -0.00022 -0.00300 0.00276 0.00000 83 4PX -0.00827 0.00620 0.00059 -0.00020 0.00000 84 4PY 0.00021 -0.00053 0.00216 -0.00214 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00070 86 5D 0 0.00001 0.00001 0.00010 -0.00012 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00003 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00016 89 5D+2 -0.00006 0.00004 0.00016 -0.00018 0.00000 90 5D-2 -0.00009 0.00011 -0.00009 0.00005 0.00000 91 6 Cl 1S 0.00003 0.00003 0.00005 0.00006 0.00000 92 2S -0.00003 -0.00006 -0.00005 -0.00006 0.00000 93 2PX 0.63236 0.75294 -0.00001 -0.00002 0.00000 94 2PY -0.07859 -0.09356 -0.00015 -0.00017 0.00000 95 2PZ 0.00008 0.00009 0.00000 0.00000 0.00006 96 3S 0.00052 0.00023 0.00081 0.00096 0.00000 97 3PX 0.01890 0.02231 0.00001 0.00001 0.00000 98 3PY -0.00225 -0.00268 0.00002 0.00008 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 100 4S -0.00162 -0.00051 -0.00278 -0.00298 0.00000 101 4PX -0.00708 -0.00754 -0.00057 -0.00025 0.00000 102 4PY 0.00012 0.00056 -0.00200 -0.00230 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00055 104 5D 0 -0.00001 0.00000 0.00009 0.00013 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00002 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00009 107 5D+2 0.00006 0.00005 0.00015 0.00019 0.00000 108 5D-2 0.00007 0.00012 -0.00009 -0.00006 0.00000 109 7 Br 1S 0.00001 0.00002 -0.00003 -0.00003 0.00000 110 2S 0.00042 0.00072 -0.00039 -0.00047 0.00000 111 3PX 0.00031 0.00035 -0.00005 -0.00006 0.00000 112 3PY 0.00007 0.00003 0.00002 -0.00007 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 114 4PX -0.00102 -0.00078 -0.00104 -0.00084 0.00000 115 4PY -0.00055 -0.00043 0.00064 0.00107 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00042 117 8 Br 1S -0.00001 0.00002 -0.00003 0.00003 0.00000 118 2S -0.00054 0.00064 -0.00042 0.00044 0.00000 119 3PX 0.00037 -0.00030 0.00006 -0.00006 0.00000 120 3PY 0.00007 -0.00002 -0.00001 -0.00007 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX -0.00113 0.00059 0.00110 -0.00076 0.00000 123 4PY -0.00062 0.00033 -0.00072 0.00102 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00047 26 27 28 29 30 O O O O O Eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 1 1 Al 1S 0.00000 -0.00092 -0.00086 -0.00020 -0.00018 2 2S 0.00000 0.00350 0.00362 0.00082 0.00067 3 2PX -0.00010 0.68673 0.66303 -0.20247 -0.17837 4 2PY -0.00004 0.19497 0.18653 0.71336 0.63426 5 2PZ 0.44623 0.00019 0.00018 0.00001 0.00001 6 3S 0.00000 -0.00189 0.00033 0.00007 -0.00013 7 3PX 0.00000 0.02456 0.02231 -0.00689 -0.00606 8 3PY 0.00000 0.00732 0.00635 0.02532 0.02206 9 3PZ 0.01456 0.00001 0.00001 0.00000 0.00000 10 4S 0.00000 -0.00142 0.00039 0.00115 0.00419 11 4PX 0.00000 -0.00532 -0.00501 0.00178 -0.00071 12 4PY 0.00000 -0.00072 -0.00165 -0.00652 -0.00351 13 4PZ -0.00373 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00108 -0.00051 -0.00012 -0.00011 15 5D+1 -0.00145 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00063 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.00125 -0.00146 -0.00121 -0.00118 18 5D-2 0.00000 -0.00144 -0.00173 0.00091 0.00086 19 2 Al 1S 0.00000 -0.00089 0.00089 -0.00018 0.00020 20 2S 0.00000 0.00337 -0.00375 0.00074 -0.00077 21 2PX -0.00024 -0.66255 0.68717 0.18011 -0.20102 22 2PY -0.00009 -0.18822 0.19344 -0.63370 0.71383 23 2PZ 0.88650 -0.00020 0.00020 -0.00002 0.00002 24 3S 0.00000 -0.00190 -0.00026 0.00008 0.00012 25 3PX -0.00001 -0.02374 0.02318 0.00613 -0.00683 26 3PY 0.00000 -0.00709 0.00661 -0.02255 0.02489 27 3PZ 0.02858 -0.00001 0.00001 0.00000 0.00000 28 4S 0.00000 -0.00144 -0.00033 0.00065 -0.00429 29 4PX 0.00000 0.00514 -0.00520 -0.00185 -0.00049 30 4PY 0.00000 0.00066 -0.00168 0.00606 -0.00425 31 4PZ -0.00648 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.00107 0.00055 -0.00011 0.00012 33 5D+1 0.00250 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00109 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 -0.00120 0.00151 -0.00106 0.00132 36 5D-2 0.00000 -0.00138 0.00178 0.00081 -0.00096 37 3 Cl 1S -0.00012 -0.00016 0.00000 -0.00001 0.00000 38 2S 0.00038 0.00035 -0.00001 0.00005 0.00000 39 2PX -0.00012 0.00000 0.00021 0.00000 0.00004 40 2PY -0.00005 0.00000 0.00010 -0.00001 -0.00010 41 2PZ 0.00037 0.00042 -0.00001 0.00005 0.00000 42 3S -0.00122 -0.00218 0.00004 -0.00006 0.00000 43 3PX 0.00013 0.00000 0.00021 0.00000 0.00004 44 3PY 0.00004 0.00000 0.00004 0.00002 0.00038 45 3PZ -0.00058 -0.00057 0.00001 -0.00009 0.00001 46 4S 0.00330 0.00599 -0.00011 -0.00004 0.00000 47 4PX -0.00112 0.00003 0.00139 0.00000 0.00000 48 4PY -0.00044 0.00001 0.00078 -0.00011 -0.00194 49 4PZ 0.00358 0.00502 -0.00009 0.00046 -0.00003 50 5D 0 -0.00016 0.00040 -0.00001 0.00004 0.00000 51 5D+1 -0.00006 0.00000 0.00015 0.00001 0.00014 52 5D-1 -0.00002 0.00000 0.00010 -0.00002 -0.00035 53 5D+2 0.00023 0.00001 0.00000 0.00022 -0.00001 54 5D-2 0.00022 0.00003 0.00000 -0.00022 0.00001 55 4 Cl 1S 0.00012 -0.00016 0.00000 -0.00001 0.00000 56 2S -0.00038 0.00035 -0.00001 0.00005 0.00000 57 2PX 0.00012 0.00000 0.00021 0.00000 0.00004 58 2PY 0.00005 0.00000 0.00010 -0.00001 -0.00010 59 2PZ 0.00037 -0.00042 0.00001 -0.00005 0.00000 60 3S 0.00122 -0.00218 0.00004 -0.00006 0.00000 61 3PX -0.00013 0.00000 0.00021 0.00000 0.00004 62 3PY -0.00004 0.00000 0.00004 0.00002 0.00038 63 3PZ -0.00058 0.00057 -0.00001 0.00009 -0.00001 64 4S -0.00330 0.00599 -0.00011 -0.00004 0.00000 65 4PX 0.00112 0.00002 0.00139 0.00000 0.00000 66 4PY 0.00044 0.00001 0.00078 -0.00011 -0.00194 67 4PZ 0.00358 -0.00502 0.00009 -0.00046 0.00003 68 5D 0 0.00016 0.00040 -0.00001 0.00004 0.00000 69 5D+1 -0.00006 0.00000 -0.00015 -0.00001 -0.00014 70 5D-1 -0.00002 0.00000 -0.00010 0.00002 0.00035 71 5D+2 -0.00023 0.00001 0.00000 0.00022 -0.00001 72 5D-2 -0.00022 0.00003 0.00000 -0.00022 0.00001 73 5 Cl 1S 0.00000 0.00009 0.00006 0.00020 0.00018 74 2S 0.00000 -0.00033 -0.00034 -0.00088 -0.00075 75 2PX 0.00000 0.00000 -0.00006 0.00017 0.00012 76 2PY 0.00000 0.00038 0.00034 0.00093 0.00080 77 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00072 0.00007 0.00124 0.00141 79 3PX 0.00000 -0.00020 0.00015 -0.00032 -0.00014 80 3PY 0.00000 -0.00054 -0.00034 -0.00134 -0.00107 81 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 -0.00178 -0.00049 -0.00300 -0.00433 83 4PX 0.00000 0.00016 -0.00059 0.00102 0.00078 84 4PY 0.00000 0.00187 0.00130 0.00411 0.00363 85 4PZ -0.00002 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 -0.00009 -0.00011 -0.00033 -0.00032 87 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00006 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 -0.00015 -0.00015 -0.00058 -0.00052 90 5D-2 0.00000 0.00014 0.00013 0.00007 0.00007 91 6 Cl 1S 0.00000 0.00008 -0.00007 0.00018 -0.00021 92 2S 0.00000 -0.00032 0.00035 -0.00078 0.00085 93 2PX 0.00000 -0.00001 -0.00006 -0.00016 0.00014 94 2PY 0.00000 -0.00037 0.00035 -0.00083 0.00091 95 2PZ -0.00009 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00072 -0.00009 0.00107 -0.00154 97 3PX 0.00000 0.00020 0.00014 0.00031 -0.00018 98 3PY 0.00000 0.00052 -0.00036 0.00120 -0.00122 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 -0.00176 0.00055 -0.00247 0.00465 101 4PX 0.00000 -0.00018 -0.00059 -0.00092 0.00089 102 4PY 0.00000 -0.00183 0.00136 -0.00365 0.00409 103 4PZ -0.00044 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 -0.00009 0.00012 -0.00029 0.00036 105 5D+1 -0.00002 0.00000 0.00000 0.00000 0.00000 106 5D-1 -0.00014 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 -0.00015 0.00015 -0.00051 0.00058 108 5D-2 0.00000 0.00014 -0.00013 0.00006 -0.00008 109 7 Br 1S 0.00000 0.00009 -0.00008 -0.00014 0.00012 110 2S 0.00000 -0.00046 0.00082 0.00056 -0.00129 111 3PX 0.00000 0.00032 0.00004 -0.00028 0.00009 112 3PY 0.00000 -0.00001 0.00011 0.00016 -0.00017 113 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 -0.00152 0.00099 0.00201 -0.00179 115 4PY 0.00000 0.00110 -0.00139 -0.00123 0.00136 116 4PZ -0.00021 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00010 0.00008 -0.00015 -0.00010 118 2S 0.00000 -0.00049 -0.00080 0.00071 0.00122 119 3PX 0.00000 -0.00032 0.00005 0.00029 0.00005 120 3PY 0.00000 0.00002 0.00011 -0.00017 -0.00015 121 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00155 0.00093 -0.00221 -0.00154 123 4PY 0.00000 -0.00115 -0.00135 0.00138 0.00121 124 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 1 1 Al 1S 0.01064 0.00000 0.00910 0.00717 0.00754 2 2S -0.05006 0.00000 -0.04248 -0.03404 -0.03455 3 2PX 0.02723 0.00000 -0.00527 -0.00946 -0.02413 4 2PY 0.00951 0.00000 -0.03253 -0.03467 0.02439 5 2PZ 0.00001 -0.02955 0.00000 0.00000 0.00000 6 3S 0.09898 0.00000 0.08839 0.06645 0.07776 7 3PX -0.05101 0.00000 0.00892 0.01789 0.04403 8 3PY -0.01954 0.00000 0.05993 0.06539 -0.04789 9 3PZ -0.00001 0.05207 0.00000 0.00000 0.00000 10 4S -0.02037 0.00000 -0.01919 -0.00745 -0.03725 11 4PX 0.01428 0.00000 0.00398 -0.00197 0.01161 12 4PY 0.00279 0.00000 -0.00465 -0.01213 0.01027 13 4PZ 0.00000 -0.01204 0.00000 0.00000 0.00000 14 5D 0 0.00383 0.00000 -0.01288 -0.01449 -0.00944 15 5D+1 0.00000 -0.02580 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.01067 0.00000 0.00000 0.00000 17 5D+2 0.01033 0.00000 -0.02064 -0.02270 0.00662 18 5D-2 0.01037 0.00000 0.00236 0.00133 -0.02042 19 2 Al 1S 0.01064 0.00000 -0.00909 0.00718 -0.00754 20 2S -0.05006 -0.00001 0.04245 -0.03407 0.03452 21 2PX -0.02723 -0.00001 -0.00526 0.00946 -0.02412 22 2PY -0.00952 0.00000 -0.03250 0.03470 0.02437 23 2PZ 0.00000 -0.02955 0.00000 0.00000 0.00000 24 3S 0.09898 0.00002 -0.08834 0.06652 -0.07771 25 3PX 0.05101 0.00001 0.00890 -0.01789 0.04400 26 3PY 0.01955 0.00000 0.05987 -0.06544 -0.04785 27 3PZ 0.00000 0.05207 0.00000 0.00000 0.00000 28 4S -0.02037 -0.00001 0.01919 -0.00747 0.03725 29 4PX -0.01428 0.00000 0.00398 0.00197 0.01161 30 4PY -0.00279 0.00000 -0.00464 0.01213 0.01026 31 4PZ 0.00000 -0.01204 0.00000 0.00000 0.00000 32 5D 0 0.00383 0.00000 0.01287 -0.01450 0.00943 33 5D+1 0.00000 0.02580 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.01067 0.00000 0.00000 0.00000 35 5D+2 0.01033 0.00000 0.02062 -0.02272 -0.00662 36 5D-2 0.01037 0.00000 -0.00236 0.00133 0.02040 37 3 Cl 1S 0.05639 -0.05982 0.00000 -0.00866 0.00000 38 2S -0.25494 0.26976 0.00002 0.03851 0.00001 39 2PX 0.00000 0.00000 -0.00392 0.00000 -0.00575 40 2PY 0.00000 0.00000 -0.00357 0.00000 0.00053 41 2PZ -0.02364 0.01549 0.00000 0.00065 0.00000 42 3S 0.49865 -0.53384 -0.00004 -0.07984 -0.00002 43 3PX 0.00000 -0.00001 0.00917 0.00000 0.01267 44 3PY 0.00000 0.00000 0.00855 0.00000 -0.00128 45 3PZ 0.05639 -0.03806 0.00000 -0.00166 0.00000 46 4S 0.21336 -0.22466 -0.00001 -0.02739 -0.00001 47 4PX 0.00000 0.00000 0.00632 0.00000 0.01361 48 4PY 0.00000 0.00000 0.00161 0.00000 0.00285 49 4PZ 0.01282 -0.01071 0.00000 0.00254 0.00000 50 5D 0 0.00603 -0.00314 0.00000 -0.00059 0.00000 51 5D+1 0.00000 0.00000 0.00224 0.00000 0.00266 52 5D-1 0.00000 0.00000 0.00136 0.00000 0.00027 53 5D+2 0.00514 -0.00497 0.00000 -0.00057 0.00000 54 5D-2 0.00494 -0.00471 0.00000 0.00033 0.00000 55 4 Cl 1S 0.05638 0.05983 0.00000 -0.00866 0.00000 56 2S -0.25490 -0.26980 0.00001 0.03851 0.00001 57 2PX 0.00000 0.00000 -0.00392 0.00000 -0.00575 58 2PY 0.00000 0.00000 -0.00357 0.00000 0.00053 59 2PZ 0.02364 0.01549 0.00000 -0.00065 0.00000 60 3S 0.49856 0.53393 -0.00003 -0.07984 -0.00002 61 3PX 0.00000 0.00000 0.00917 0.00000 0.01267 62 3PY 0.00000 0.00000 0.00855 0.00000 -0.00128 63 3PZ -0.05639 -0.03807 0.00000 0.00166 0.00000 64 4S 0.21332 0.22471 -0.00001 -0.02739 0.00000 65 4PX 0.00000 0.00000 0.00632 0.00000 0.01361 66 4PY 0.00000 0.00000 0.00161 0.00000 0.00285 67 4PZ -0.01281 -0.01071 0.00000 -0.00254 0.00000 68 5D 0 0.00603 0.00314 0.00000 -0.00059 0.00000 69 5D+1 0.00000 0.00000 -0.00224 0.00000 -0.00266 70 5D-1 0.00000 0.00000 -0.00136 0.00000 -0.00027 71 5D+2 0.00514 0.00497 0.00000 -0.00057 0.00000 72 5D-2 0.00494 0.00471 0.00000 0.00033 0.00000 73 5 Cl 1S 0.00605 0.00000 0.05813 0.05801 -0.00641 74 2S -0.02768 0.00000 -0.26229 -0.26172 0.02839 75 2PX 0.00145 0.00000 0.00288 0.00267 -0.00095 76 2PY 0.00502 0.00000 0.02119 0.02046 0.00069 77 2PZ 0.00000 -0.00111 0.00000 0.00000 0.00000 78 3S 0.05179 0.00000 0.51689 0.51600 -0.05966 79 3PX -0.00304 0.00000 -0.00655 -0.00634 0.00229 80 3PY -0.01225 0.00000 -0.04955 -0.04784 -0.00160 81 3PZ 0.00000 0.00244 0.00000 0.00000 0.00000 82 4S 0.02706 0.00000 0.20596 0.20629 -0.01443 83 4PX -0.00258 0.00000 -0.00222 -0.00050 -0.00214 84 4PY -0.00410 0.00000 -0.00144 -0.00025 -0.00632 85 4PZ 0.00000 0.00063 0.00000 0.00000 0.00000 86 5D 0 -0.00151 0.00000 -0.00519 -0.00497 -0.00028 87 5D+1 0.00000 -0.00033 0.00000 0.00000 0.00000 88 5D-1 0.00000 -0.00060 0.00000 0.00000 0.00000 89 5D+2 -0.00245 0.00000 -0.00905 -0.00870 -0.00033 90 5D-2 0.00115 0.00000 0.00239 0.00219 -0.00052 91 6 Cl 1S 0.00605 0.00000 -0.05808 0.05805 0.00641 92 2S -0.02768 -0.00001 0.26208 -0.26193 -0.02837 93 2PX -0.00145 0.00000 0.00287 -0.00267 -0.00095 94 2PY -0.00502 0.00000 0.02117 -0.02048 0.00069 95 2PZ 0.00000 -0.00111 0.00000 0.00000 0.00000 96 3S 0.05179 0.00001 -0.51647 0.51643 0.05963 97 3PX 0.00304 0.00000 -0.00654 0.00634 0.00229 98 3PY 0.01225 0.00000 -0.04951 0.04788 -0.00160 99 3PZ 0.00000 0.00244 0.00000 0.00000 0.00000 100 4S 0.02706 0.00001 -0.20580 0.20646 0.01442 101 4PX 0.00258 0.00000 -0.00222 0.00050 -0.00213 102 4PY 0.00410 0.00000 -0.00144 0.00026 -0.00631 103 4PZ 0.00000 0.00063 0.00000 0.00000 0.00000 104 5D 0 -0.00151 0.00000 0.00519 -0.00497 0.00028 105 5D+1 0.00000 0.00033 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00060 0.00000 0.00000 0.00000 107 5D+2 -0.00245 0.00000 0.00905 -0.00871 0.00033 108 5D-2 0.00115 0.00000 -0.00239 0.00219 0.00052 109 7 Br 1S 0.00996 0.00000 -0.01556 0.01165 -0.19318 110 2S 0.02598 0.00000 -0.04182 0.03038 -0.50723 111 3PX 0.00644 0.00000 -0.00574 0.00395 -0.04074 112 3PY -0.00416 0.00000 0.00579 -0.00452 0.03087 113 3PZ 0.00000 0.00137 0.00000 0.00000 0.00000 114 4PX 0.00454 0.00000 -0.00386 0.00248 -0.01628 115 4PY -0.00088 0.00000 0.00212 -0.00231 0.00742 116 4PZ 0.00000 0.00125 0.00000 0.00000 0.00000 117 8 Br 1S 0.00996 0.00000 0.01557 0.01164 0.19333 118 2S 0.02598 0.00000 0.04185 0.03035 0.50762 119 3PX -0.00644 0.00000 -0.00574 -0.00394 -0.04077 120 3PY 0.00417 0.00000 0.00579 0.00451 0.03090 121 3PZ 0.00000 0.00137 0.00000 0.00000 0.00000 122 4PX -0.00454 0.00000 -0.00386 -0.00247 -0.01629 123 4PY 0.00088 0.00000 0.00212 0.00231 0.00743 124 4PZ 0.00000 0.00125 0.00000 0.00000 0.00000 36 37 38 39 40 O O O O O Eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 1 1 Al 1S 0.00652 -0.02848 0.02280 0.00000 0.00078 2 2S -0.03126 0.13274 -0.10595 0.00000 -0.00351 3 2PX -0.02704 -0.02324 0.04072 0.00000 0.01537 4 2PY 0.02245 -0.00582 0.01402 0.00000 -0.06886 5 2PZ 0.00000 -0.00001 0.00000 -0.07918 0.00000 6 3S 0.06008 -0.33118 0.26654 0.00001 0.00926 7 3PX 0.05238 0.05671 -0.10178 0.00000 -0.04077 8 3PY -0.04356 0.01865 -0.03914 0.00000 0.18023 9 3PZ 0.00000 0.00002 0.00000 0.19477 0.00000 10 4S -0.00371 0.00172 -0.00594 0.00000 0.02416 11 4PX -0.00955 -0.00388 -0.00089 0.00000 -0.01277 12 4PY 0.01235 -0.00416 -0.00093 0.00000 0.02130 13 4PZ 0.00000 0.00000 0.00000 0.00614 0.00000 14 5D 0 -0.01115 -0.01658 -0.02404 0.00000 -0.00907 15 5D+1 0.00000 -0.00001 0.00000 -0.04636 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.01794 0.00000 17 5D+2 0.00473 -0.00214 0.01870 0.00000 0.00436 18 5D-2 -0.02128 -0.00110 0.01724 0.00000 -0.01417 19 2 Al 1S 0.00652 0.02848 0.02280 0.00000 -0.00079 20 2S -0.03128 -0.13275 -0.10595 0.00001 0.00353 21 2PX 0.02706 -0.02324 -0.04072 0.00000 0.01536 22 2PY -0.02246 -0.00582 -0.01403 0.00000 -0.06888 23 2PZ 0.00000 0.00000 0.00000 0.07918 0.00000 24 3S 0.06014 0.33119 0.26653 -0.00003 -0.00932 25 3PX -0.05242 0.05671 0.10178 0.00000 -0.04074 26 3PY 0.04359 0.01867 0.03914 0.00000 0.18026 27 3PZ 0.00000 0.00000 0.00000 -0.19477 0.00001 28 4S -0.00374 -0.00172 -0.00594 0.00000 -0.02416 29 4PX 0.00954 -0.00388 0.00089 0.00000 -0.01277 30 4PY -0.01236 -0.00416 0.00093 0.00000 0.02130 31 4PZ 0.00000 0.00000 0.00000 -0.00614 0.00000 32 5D 0 -0.01116 0.01658 -0.02404 0.00000 0.00907 33 5D+1 0.00000 0.00000 0.00000 -0.04635 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.01795 0.00000 35 5D+2 0.00474 0.00214 0.01870 0.00000 -0.00435 36 5D-2 -0.02129 0.00110 0.01724 0.00000 0.01417 37 3 Cl 1S -0.00488 0.00000 -0.01823 0.00000 0.00000 38 2S 0.02116 -0.00001 0.08079 0.00000 0.00000 39 2PX 0.00000 0.12921 -0.00001 0.16869 0.07905 40 2PY 0.00000 0.05325 0.00000 0.06883 -0.13368 41 2PZ -0.00115 0.00001 -0.15167 -0.00001 -0.00002 42 3S -0.04759 0.00001 -0.17944 0.00000 0.00000 43 3PX 0.00000 -0.32549 0.00003 -0.43013 -0.20167 44 3PY 0.00000 -0.13416 -0.00001 -0.17550 0.34175 45 3PZ 0.00249 -0.00001 0.38038 0.00002 0.00004 46 4S -0.01108 0.00001 -0.11065 0.00001 0.00000 47 4PX 0.00000 -0.13003 0.00001 -0.16869 -0.09961 48 4PY 0.00000 -0.05303 0.00000 -0.06897 0.16214 49 4PZ 0.00454 0.00000 0.15016 0.00001 0.00002 50 5D 0 -0.00025 0.00000 0.02050 0.00000 0.00000 51 5D+1 0.00000 -0.02574 0.00000 -0.02149 -0.00926 52 5D-1 0.00000 -0.01060 0.00000 -0.00876 0.01529 53 5D+2 0.00093 0.00000 0.00244 0.00000 0.00000 54 5D-2 -0.00055 0.00000 0.00250 0.00000 0.00000 55 4 Cl 1S -0.00488 0.00000 -0.01823 0.00000 0.00000 56 2S 0.02116 0.00001 0.08079 0.00000 0.00000 57 2PX 0.00000 0.12919 0.00000 -0.16870 0.07905 58 2PY 0.00000 0.05325 0.00001 -0.06884 -0.13366 59 2PZ 0.00115 0.00001 0.15167 0.00001 0.00002 60 3S -0.04759 -0.00001 -0.17944 0.00000 0.00000 61 3PX -0.00001 -0.32545 -0.00001 0.43015 -0.20166 62 3PY 0.00000 -0.13414 -0.00002 0.17551 0.34171 63 3PZ -0.00249 -0.00003 -0.38036 -0.00001 -0.00006 64 4S -0.01108 -0.00002 -0.11065 0.00001 -0.00001 65 4PX 0.00000 -0.13001 0.00000 0.16870 -0.09961 66 4PY 0.00000 -0.05303 -0.00001 0.06898 0.16211 67 4PZ -0.00454 0.00000 -0.15016 -0.00001 -0.00002 68 5D 0 -0.00025 0.00000 0.02050 0.00000 0.00000 69 5D+1 0.00000 0.02573 0.00000 -0.02149 0.00926 70 5D-1 0.00000 0.01060 0.00000 -0.00876 -0.01529 71 5D+2 0.00093 0.00000 0.00244 0.00000 0.00000 72 5D-2 -0.00055 0.00000 0.00250 0.00000 0.00000 73 5 Cl 1S -0.00529 0.01035 -0.00681 0.00000 -0.00661 74 2S 0.02390 -0.04636 0.03024 0.00000 0.03133 75 2PX -0.00093 -0.01268 0.01133 0.00000 0.03382 76 2PY 0.00063 -0.05757 0.03972 0.00001 0.07553 77 2PZ 0.00000 0.00000 0.00000 -0.02851 0.00000 78 3S -0.04746 0.09873 -0.06610 -0.00001 -0.05801 79 3PX 0.00188 0.03161 -0.02843 0.00000 -0.08472 80 3PY -0.00151 0.14273 -0.09853 -0.00001 -0.18923 81 3PZ 0.00000 0.00001 0.00000 0.07141 -0.00001 82 4S -0.02102 0.06397 -0.03416 0.00000 -0.09257 83 4PX 0.00126 0.00935 -0.00703 0.00000 -0.03576 84 4PY -0.00333 0.04662 -0.03620 0.00000 -0.05412 85 4PZ 0.00000 0.00000 0.00000 0.02737 0.00000 86 5D 0 -0.00024 0.00528 -0.00456 0.00000 -0.00504 87 5D+1 0.00000 0.00000 0.00000 -0.00185 0.00000 88 5D-1 0.00000 0.00000 0.00000 -0.00662 0.00000 89 5D+2 -0.00024 0.00928 -0.00612 0.00000 -0.00661 90 5D-2 -0.00065 -0.00404 0.00357 0.00000 0.00648 91 6 Cl 1S -0.00530 -0.01035 -0.00681 0.00000 0.00661 92 2S 0.02392 0.04636 0.03024 0.00000 -0.03134 93 2PX 0.00093 -0.01268 -0.01133 0.00000 0.03381 94 2PY -0.00063 -0.05757 -0.03972 0.00001 0.07557 95 2PZ 0.00000 0.00000 0.00000 0.02851 0.00000 96 3S -0.04751 -0.09872 -0.06610 0.00001 0.05804 97 3PX -0.00188 0.03160 0.02842 0.00000 -0.08470 98 3PY 0.00151 0.14273 0.09854 -0.00001 -0.18933 99 3PZ 0.00000 0.00000 0.00000 -0.07141 0.00000 100 4S -0.02103 -0.06397 -0.03416 0.00000 0.09260 101 4PX -0.00126 0.00934 0.00703 0.00000 -0.03576 102 4PY 0.00334 0.04662 0.03620 0.00000 -0.05415 103 4PZ 0.00000 0.00000 0.00000 -0.02737 0.00000 104 5D 0 -0.00024 -0.00528 -0.00456 0.00000 0.00504 105 5D+1 0.00000 0.00000 0.00000 -0.00185 0.00000 106 5D-1 0.00000 0.00000 0.00000 -0.00662 0.00000 107 5D+2 -0.00024 -0.00928 -0.00612 0.00000 0.00662 108 5D-2 -0.00065 0.00404 0.00357 0.00000 -0.00648 109 7 Br 1S 0.19406 -0.03744 -0.02395 0.00000 -0.02200 110 2S 0.51059 -0.11336 -0.07007 0.00001 -0.08128 111 3PX 0.04078 0.06626 0.04788 0.00000 0.08821 112 3PY -0.03038 -0.04259 -0.02635 0.00001 -0.01720 113 3PZ 0.00000 0.00000 0.00000 -0.03804 0.00000 114 4PX 0.01316 0.04129 0.02985 0.00000 0.05990 115 4PY -0.00837 -0.02686 -0.02007 0.00000 -0.00590 116 4PZ 0.00000 0.00000 0.00000 -0.02603 0.00000 117 8 Br 1S 0.19391 0.03744 -0.02396 0.00000 0.02201 118 2S 0.51021 0.11335 -0.07008 -0.00001 0.08131 119 3PX -0.04075 0.06626 -0.04788 -0.00001 0.08823 120 3PY 0.03036 -0.04260 0.02636 0.00000 -0.01724 121 3PZ 0.00000 0.00000 0.00000 0.03804 0.00000 122 4PX -0.01314 0.04128 -0.02985 0.00000 0.05992 123 4PY 0.00837 -0.02687 0.02007 0.00000 -0.00592 124 4PZ 0.00000 0.00000 0.00000 0.02602 0.00000 41 42 43 44 45 O O O O O Eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 1 1 Al 1S -0.01697 0.00000 -0.01053 0.00000 0.00617 2 2S 0.07833 0.00002 0.04548 0.00000 -0.02845 3 2PX 0.05609 0.00003 0.06214 0.00000 -0.05296 4 2PY 0.04968 0.00001 0.03212 0.00001 0.07452 5 2PZ 0.00001 0.04913 -0.00002 -0.00020 0.00000 6 3S -0.20584 -0.00007 -0.14333 0.00000 0.07917 7 3PX -0.14671 -0.00008 -0.15899 0.00001 0.14220 8 3PY -0.12551 -0.00003 -0.07786 -0.00002 -0.19990 9 3PZ -0.00001 -0.11758 0.00005 0.00015 0.00000 10 4S -0.00411 0.00002 0.05110 0.00000 -0.01355 11 4PX 0.00403 -0.00001 -0.01681 0.00000 -0.01148 12 4PY -0.00333 0.00000 0.00541 0.00000 0.03868 13 4PZ 0.00000 0.02624 -0.00001 0.00123 0.00000 14 5D 0 0.01629 0.00002 0.04525 0.00000 -0.00565 15 5D+1 0.00000 0.04350 -0.00002 -0.01340 0.00000 16 5D-1 0.00000 0.01655 -0.00001 0.04054 -0.00001 17 5D+2 0.03736 0.00002 0.03131 0.00000 0.02591 18 5D-2 0.01990 0.00000 0.00190 0.00000 -0.03312 19 2 Al 1S -0.01696 0.00001 0.01053 0.00000 0.00617 20 2S 0.07833 -0.00002 -0.04548 -0.00001 -0.02845 21 2PX -0.05608 0.00004 0.06213 0.00001 0.05297 22 2PY -0.04966 0.00002 0.03213 -0.00001 -0.07451 23 2PZ 0.00000 0.04913 -0.00002 0.00019 0.00000 24 3S -0.20583 0.00007 0.14334 0.00002 0.07916 25 3PX 0.14671 -0.00009 -0.15898 -0.00003 -0.14223 26 3PY 0.12546 -0.00004 -0.07790 0.00004 0.19988 27 3PZ 0.00001 -0.11757 0.00004 -0.00012 0.00000 28 4S -0.00411 -0.00002 -0.05110 -0.00001 -0.01354 29 4PX -0.00403 -0.00001 -0.01681 0.00000 0.01149 30 4PY 0.00332 0.00000 0.00541 0.00000 -0.03868 31 4PZ 0.00000 0.02624 -0.00001 -0.00125 0.00000 32 5D 0 0.01628 -0.00002 -0.04525 0.00000 -0.00565 33 5D+1 0.00000 -0.04350 0.00002 -0.01339 0.00000 34 5D-1 0.00000 -0.01654 0.00001 0.04054 -0.00001 35 5D+2 0.03736 -0.00002 -0.03131 0.00000 0.02591 36 5D-2 0.01990 0.00000 -0.00191 0.00000 -0.03311 37 3 Cl 1S -0.00001 -0.00663 0.00000 0.00000 -0.00081 38 2S 0.00197 0.02877 -0.00001 0.00000 0.00232 39 2PX -0.00002 -0.00005 -0.07628 -0.07821 0.00001 40 2PY 0.00002 0.00000 -0.08686 0.17975 -0.00003 41 2PZ -0.07317 -0.20343 0.00010 0.00005 0.01206 42 3S 0.00678 -0.06775 0.00003 0.00001 -0.01264 43 3PX 0.00005 0.00012 0.19685 0.20030 -0.00002 44 3PY -0.00005 0.00001 0.22335 -0.46018 0.00007 45 3PZ 0.18722 0.52332 -0.00025 -0.00012 -0.03107 46 4S -0.03210 -0.02572 0.00000 0.00000 0.01864 47 4PX 0.00002 0.00004 0.07609 0.10805 -0.00001 48 4PY -0.00002 -0.00001 0.10423 -0.24944 0.00004 49 4PZ 0.07303 0.24703 -0.00012 -0.00006 -0.00825 50 5D 0 0.01176 0.01061 -0.00001 0.00000 -0.00235 51 5D+1 0.00000 0.00000 0.00715 0.00536 0.00000 52 5D-1 0.00000 0.00000 0.00788 -0.01194 0.00000 53 5D+2 -0.00169 0.00450 0.00000 0.00000 0.00682 54 5D-2 -0.00372 0.00454 0.00000 0.00000 -0.00441 55 4 Cl 1S -0.00001 0.00663 0.00000 0.00000 -0.00081 56 2S 0.00197 -0.02878 0.00001 0.00000 0.00232 57 2PX -0.00001 -0.00001 -0.07630 0.07820 -0.00001 58 2PY 0.00002 -0.00008 -0.08684 -0.17977 0.00002 59 2PZ 0.07316 -0.20344 0.00010 0.00004 -0.01206 60 3S 0.00679 0.06775 -0.00003 -0.00001 -0.01264 61 3PX 0.00003 0.00003 0.19689 -0.20030 0.00003 62 3PY -0.00004 0.00020 0.22331 0.46022 -0.00004 63 3PZ -0.18719 0.52334 -0.00025 -0.00010 0.03108 64 4S -0.03210 0.02573 0.00000 0.00000 0.01864 65 4PX 0.00001 0.00000 0.07611 -0.10805 0.00002 66 4PY -0.00002 0.00009 0.10421 0.24946 -0.00003 67 4PZ -0.07302 0.24704 -0.00012 -0.00005 0.00825 68 5D 0 0.01176 -0.01061 0.00001 0.00000 -0.00235 69 5D+1 0.00000 0.00000 -0.00715 0.00536 0.00000 70 5D-1 0.00000 -0.00001 -0.00788 -0.01194 0.00000 71 5D+2 -0.00169 -0.00450 0.00000 0.00000 0.00682 72 5D-2 -0.00372 -0.00454 0.00000 0.00000 -0.00441 73 5 Cl 1S 0.01075 0.00000 0.00653 0.00000 0.00368 74 2S -0.04960 -0.00001 -0.02978 0.00000 -0.01726 75 2PX 0.00161 0.00001 0.02990 0.00000 -0.05850 76 2PY -0.14543 -0.00006 -0.12826 -0.00001 -0.09011 77 2PZ 0.00000 0.01904 -0.00001 -0.03654 0.00000 78 3S 0.09955 0.00003 0.06215 0.00000 0.03362 79 3PX -0.00421 -0.00003 -0.07589 0.00001 0.14806 80 3PY 0.36483 0.00014 0.32293 0.00002 0.22799 81 3PZ 0.00001 -0.04765 0.00003 0.09161 -0.00001 82 4S 0.10904 0.00002 0.05697 0.00000 0.04559 83 4PX -0.00489 -0.00002 -0.03597 0.00000 0.07062 84 4PY 0.12794 0.00006 0.12714 0.00001 0.08085 85 4PZ 0.00000 -0.02539 0.00001 0.05210 0.00000 86 5D 0 0.00920 0.00000 0.00795 0.00000 0.00450 87 5D+1 0.00000 0.00121 0.00000 -0.00236 0.00000 88 5D-1 0.00000 0.00361 0.00000 -0.00504 0.00000 89 5D+2 0.01664 0.00001 0.01404 0.00000 0.00640 90 5D-2 -0.00030 0.00000 0.00413 0.00000 -0.00889 91 6 Cl 1S 0.01075 0.00000 -0.00653 0.00000 0.00368 92 2S -0.04959 0.00002 0.02979 0.00000 -0.01726 93 2PX -0.00163 0.00001 0.02991 0.00001 0.05849 94 2PY 0.14539 -0.00007 -0.12827 0.00001 0.09010 95 2PZ 0.00000 0.01906 -0.00001 0.03654 0.00000 96 3S 0.09953 -0.00003 -0.06216 0.00000 0.03361 97 3PX 0.00427 -0.00003 -0.07591 -0.00003 -0.14804 98 3PY -0.36474 0.00017 0.32297 -0.00002 -0.22798 99 3PZ -0.00001 -0.04768 0.00004 -0.09161 0.00000 100 4S 0.10901 -0.00003 -0.05699 0.00001 0.04559 101 4PX 0.00491 -0.00002 -0.03598 -0.00001 -0.07061 102 4PY -0.12791 0.00007 0.12715 0.00000 -0.08085 103 4PZ 0.00000 -0.02540 0.00002 -0.05209 0.00000 104 5D 0 0.00920 0.00000 -0.00795 0.00000 0.00450 105 5D+1 0.00000 -0.00121 0.00000 -0.00236 0.00000 106 5D-1 0.00000 -0.00362 0.00000 -0.00504 0.00000 107 5D+2 0.01664 -0.00001 -0.01404 0.00000 0.00640 108 5D-2 -0.00029 0.00000 -0.00413 0.00000 -0.00889 109 7 Br 1S 0.02836 -0.00001 -0.02490 -0.00001 -0.04030 110 2S 0.09212 -0.00005 -0.08360 -0.00003 -0.13410 111 3PX -0.07843 0.00005 0.08572 0.00004 0.23151 112 3PY 0.10273 -0.00006 -0.11126 -0.00003 -0.16958 113 3PZ 0.00000 -0.02010 0.00001 0.04043 0.00000 114 4PX -0.05393 0.00003 0.06206 0.00003 0.16894 115 4PY 0.07033 -0.00004 -0.07925 -0.00002 -0.11819 116 4PZ 0.00000 -0.01966 0.00001 0.04169 0.00000 117 8 Br 1S 0.02835 0.00001 0.02490 0.00000 -0.04030 118 2S 0.09210 0.00005 0.08360 -0.00001 -0.13410 119 3PX 0.07839 0.00005 0.08572 -0.00002 -0.23149 120 3PY -0.10274 -0.00005 -0.11127 0.00001 0.16961 121 3PZ 0.00000 -0.02011 0.00002 -0.04043 0.00000 122 4PX 0.05390 0.00003 0.06206 -0.00001 -0.16893 123 4PY -0.07033 -0.00004 -0.07926 0.00001 0.11821 124 4PZ 0.00000 -0.01967 0.00001 -0.04168 0.00000 46 47 48 49 50 O O O O O Eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 1 1 Al 1S 0.00447 0.00000 -0.00241 -0.00283 0.00000 2 2S -0.01910 0.00000 0.01384 0.01595 0.00000 3 2PX -0.04325 0.00000 -0.00466 -0.00344 0.00000 4 2PY 0.04950 0.00000 -0.01274 -0.01130 0.00000 5 2PZ 0.00000 -0.03135 0.00000 0.00000 0.01422 6 3S 0.06521 0.00000 -0.01857 -0.02427 0.00000 7 3PX 0.11544 0.00000 0.00560 0.00913 0.00000 8 3PY -0.13177 0.00000 0.03281 0.03254 0.00000 9 3PZ 0.00000 0.08335 0.00000 0.00000 -0.03816 10 4S -0.04198 0.00000 -0.02667 -0.09690 0.00000 11 4PX 0.00178 0.00000 0.06741 0.11099 0.00000 12 4PY 0.04805 0.00000 0.00965 0.02670 0.00000 13 4PZ 0.00000 0.05277 0.00000 0.00000 -0.04874 14 5D 0 -0.01149 0.00000 0.00286 0.01988 0.00000 15 5D+1 0.00000 0.01634 0.00000 0.00000 -0.02328 16 5D-1 0.00000 0.03726 0.00000 0.00000 -0.03229 17 5D+2 0.04309 0.00000 0.02147 0.01979 0.00000 18 5D-2 -0.04662 0.00000 0.05679 0.04915 0.00000 19 2 Al 1S -0.00447 0.00000 -0.00241 0.00283 0.00000 20 2S 0.01910 0.00000 0.01383 -0.01595 0.00000 21 2PX -0.04325 0.00000 0.00466 -0.00344 0.00000 22 2PY 0.04950 0.00000 0.01273 -0.01131 0.00000 23 2PZ 0.00000 -0.03135 0.00000 0.00000 -0.01422 24 3S -0.06522 0.00000 -0.01856 0.02428 0.00000 25 3PX 0.11545 -0.00001 -0.00560 0.00912 0.00000 26 3PY -0.13178 0.00000 -0.03279 0.03255 0.00000 27 3PZ 0.00000 0.08335 0.00000 0.00000 0.03817 28 4S 0.04198 0.00000 -0.02663 0.09691 0.00000 29 4PX 0.00178 -0.00001 -0.06737 0.11101 0.00000 30 4PY 0.04805 0.00000 -0.00964 0.02671 0.00000 31 4PZ 0.00000 0.05277 0.00000 0.00000 0.04875 32 5D 0 0.01148 0.00000 0.00285 -0.01988 0.00000 33 5D+1 0.00000 -0.01633 0.00000 0.00000 -0.02328 34 5D-1 0.00000 -0.03726 0.00000 0.00000 -0.03230 35 5D+2 -0.04310 0.00000 0.02145 -0.01978 0.00000 36 5D-2 0.04661 0.00000 0.05678 -0.04918 0.00000 37 3 Cl 1S 0.00000 0.00306 0.00204 0.00000 0.00000 38 2S 0.00000 -0.01442 -0.00995 0.00000 0.00000 39 2PX 0.05768 0.00000 -0.00001 -0.03491 0.03049 40 2PY -0.08706 0.00000 0.00000 -0.03440 0.05819 41 2PZ 0.00000 -0.03022 -0.03110 0.00001 0.00000 42 3S 0.00000 0.02794 0.01748 0.00000 0.00000 43 3PX -0.15002 0.00001 0.00002 0.09016 -0.07901 44 3PY 0.22555 0.00000 0.00000 0.08901 -0.15187 45 3PZ 0.00001 0.08010 0.08132 -0.00001 0.00000 46 4S 0.00000 0.06122 0.06034 -0.00001 0.00001 47 4PX -0.06525 0.00000 0.00001 0.06456 -0.05472 48 4PY 0.11993 0.00000 0.00000 0.05584 -0.08028 49 4PZ 0.00001 0.04484 0.05560 -0.00001 0.00000 50 5D 0 0.00000 0.00575 0.00533 0.00000 0.00000 51 5D+1 -0.00276 0.00000 0.00000 0.00046 -0.00316 52 5D-1 0.00398 0.00000 0.00000 0.00042 -0.00259 53 5D+2 0.00000 0.00034 0.00137 0.00000 0.00000 54 5D-2 0.00000 -0.00450 0.00018 0.00000 0.00000 55 4 Cl 1S 0.00000 -0.00306 0.00204 0.00000 0.00000 56 2S 0.00000 0.01442 -0.00995 0.00000 0.00000 57 2PX 0.05769 0.00001 -0.00001 -0.03491 -0.03049 58 2PY -0.08707 0.00000 0.00000 -0.03441 -0.05819 59 2PZ 0.00000 -0.03022 0.03110 -0.00001 0.00000 60 3S 0.00000 -0.02794 0.01748 0.00000 0.00000 61 3PX -0.15003 -0.00002 0.00002 0.09016 0.07901 62 3PY 0.22556 -0.00001 0.00001 0.08901 0.15188 63 3PZ 0.00000 0.08010 -0.08132 0.00001 0.00000 64 4S 0.00000 -0.06122 0.06034 -0.00002 0.00000 65 4PX -0.06526 -0.00001 0.00002 0.06456 0.05472 66 4PY 0.11994 0.00000 0.00001 0.05584 0.08028 67 4PZ 0.00000 0.04484 -0.05561 0.00001 0.00000 68 5D 0 0.00000 -0.00575 0.00533 0.00000 0.00000 69 5D+1 0.00276 0.00000 0.00000 -0.00046 -0.00316 70 5D-1 -0.00398 0.00000 0.00000 -0.00042 -0.00259 71 5D+2 0.00000 -0.00034 0.00137 0.00000 0.00000 72 5D-2 0.00000 0.00450 0.00018 0.00000 0.00000 73 5 Cl 1S 0.00185 0.00000 0.00010 -0.00003 0.00000 74 2S -0.00914 0.00000 -0.00016 -0.00003 0.00000 75 2PX -0.03855 0.00000 -0.17765 -0.17885 0.00000 76 2PY -0.08433 0.00001 0.02499 0.01048 0.00000 77 2PZ 0.00000 -0.18903 0.00001 -0.00001 0.18953 78 3S 0.01546 0.00000 0.00196 -0.00078 0.00000 79 3PX 0.09779 -0.00001 0.45430 0.45842 -0.00001 80 3PY 0.21435 -0.00001 -0.06393 -0.02675 0.00001 81 3PZ 0.00001 0.48227 -0.00002 0.00002 -0.48452 82 4S 0.02736 0.00000 -0.00683 -0.00131 0.00000 83 4PX 0.04670 -0.00001 0.23440 0.23020 0.00000 84 4PY 0.08272 -0.00001 -0.03100 -0.01588 0.00001 85 4PZ 0.00001 0.25234 -0.00001 0.00001 -0.25600 86 5D 0 0.00343 0.00000 -0.00004 0.00096 0.00000 87 5D+1 0.00000 -0.00194 0.00000 0.00000 0.00103 88 5D-1 0.00000 -0.01672 0.00000 0.00000 0.01456 89 5D+2 0.00641 0.00000 -0.00428 -0.00285 0.00000 90 5D-2 -0.00558 0.00000 -0.01411 -0.01361 0.00000 91 6 Cl 1S -0.00185 0.00000 0.00010 0.00003 0.00000 92 2S 0.00914 0.00000 -0.00016 0.00003 0.00000 93 2PX -0.03854 0.00001 0.17759 -0.17891 0.00000 94 2PY -0.08434 0.00001 -0.02497 0.01047 0.00001 95 2PZ 0.00000 -0.18899 0.00000 -0.00001 -0.18957 96 3S -0.01547 0.00000 0.00196 0.00078 0.00000 97 3PX 0.09777 -0.00002 -0.45414 0.45858 0.00000 98 3PY 0.21438 -0.00001 0.06388 -0.02672 -0.00001 99 3PZ 0.00001 0.48217 0.00000 0.00002 0.48462 100 4S -0.02736 0.00000 -0.00682 0.00131 0.00000 101 4PX 0.04669 -0.00001 -0.23433 0.23028 0.00000 102 4PY 0.08273 -0.00001 0.03097 -0.01587 -0.00001 103 4PZ 0.00000 0.25229 0.00000 0.00001 0.25605 104 5D 0 -0.00343 0.00000 -0.00004 -0.00096 0.00000 105 5D+1 0.00000 0.00193 0.00000 0.00000 0.00103 106 5D-1 0.00000 0.01672 0.00000 0.00000 0.01456 107 5D+2 -0.00641 0.00000 -0.00428 0.00285 0.00000 108 5D-2 0.00558 0.00000 -0.01411 0.01361 0.00000 109 7 Br 1S 0.02832 0.00000 0.00703 -0.00648 0.00000 110 2S 0.09046 0.00000 0.01524 -0.01335 0.00000 111 3PX -0.19101 0.00000 -0.14535 0.14663 0.00000 112 3PY 0.19524 0.00000 -0.02222 0.00867 0.00000 113 3PZ 0.00000 0.06896 0.00000 0.00001 0.05089 114 4PX -0.14458 0.00000 -0.11549 0.11187 0.00000 115 4PY 0.14565 0.00000 -0.02231 0.00619 0.00000 116 4PZ 0.00000 0.04950 0.00000 0.00001 0.03615 117 8 Br 1S -0.02832 0.00000 0.00703 0.00648 0.00000 118 2S -0.09046 0.00000 0.01525 0.01335 0.00000 119 3PX -0.19098 0.00000 0.14541 0.14657 0.00000 120 3PY 0.19526 0.00000 0.02221 0.00864 0.00000 121 3PZ -0.00001 0.06896 0.00000 0.00001 -0.05088 122 4PX -0.14455 0.00000 0.11554 0.11182 0.00000 123 4PY 0.14567 0.00000 0.02229 0.00616 0.00000 124 4PZ -0.00001 0.04950 0.00000 0.00001 -0.03615 51 52 53 54 55 O O O O V Eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 -0.06385 1 1 Al 1S 0.00000 0.00000 0.00009 -0.00045 0.03433 2 2S 0.00000 0.00000 0.00118 0.00391 -0.16306 3 2PX 0.00000 -0.00001 -0.00654 -0.00676 0.00417 4 2PY 0.00000 -0.00001 -0.00704 -0.00777 0.01252 5 2PZ -0.02146 0.01215 -0.00002 0.00000 0.00000 6 3S 0.00000 0.00001 0.00910 0.00258 0.47607 7 3PX 0.00000 0.00003 0.01523 0.02004 -0.01850 8 3PY 0.00000 0.00003 0.01983 0.02117 -0.04033 9 3PZ 0.05855 -0.03361 0.00005 0.00000 0.00001 10 4S 0.00000 -0.00002 -0.01155 -0.05326 0.70147 11 4PX 0.00000 0.00004 0.02587 0.05329 0.06429 12 4PY 0.00000 0.00007 0.04930 0.05776 0.06845 13 4PZ 0.04239 -0.04624 0.00007 0.00000 -0.00001 14 5D 0 0.00000 0.00000 0.00021 0.00590 0.05462 15 5D+1 0.03071 -0.03196 0.00005 0.00000 -0.00001 16 5D-1 -0.03151 0.01811 -0.00003 0.00000 0.00000 17 5D+2 0.00000 0.00007 0.04052 0.03091 0.00523 18 5D-2 0.00000 -0.00001 -0.00763 -0.00054 0.00724 19 2 Al 1S 0.00000 0.00000 0.00009 0.00045 0.03433 20 2S 0.00000 0.00000 0.00118 -0.00391 -0.16304 21 2PX 0.00000 0.00001 0.00654 -0.00676 -0.00416 22 2PY 0.00000 0.00001 0.00704 -0.00777 -0.01251 23 2PZ -0.02146 -0.01215 0.00002 0.00000 0.00000 24 3S 0.00000 0.00001 0.00911 -0.00258 0.47598 25 3PX 0.00000 -0.00003 -0.01522 0.02005 0.01847 26 3PY 0.00000 -0.00003 -0.01982 0.02118 0.04032 27 3PZ 0.05854 0.03362 -0.00005 0.00000 -0.00001 28 4S -0.00001 -0.00002 -0.01154 0.05326 0.70141 29 4PX 0.00000 -0.00004 -0.02584 0.05329 -0.06430 30 4PY 0.00000 -0.00008 -0.04928 0.05779 -0.06844 31 4PZ 0.04239 0.04625 -0.00008 0.00000 0.00001 32 5D 0 0.00000 0.00000 0.00021 -0.00590 0.05462 33 5D+1 -0.03071 -0.03196 0.00005 0.00000 -0.00001 34 5D-1 0.03151 0.01811 -0.00003 0.00000 0.00000 35 5D+2 0.00000 0.00007 0.04050 -0.03092 0.00523 36 5D-2 0.00000 -0.00001 -0.00762 0.00053 0.00724 37 3 Cl 1S 0.00224 0.00000 0.00093 0.00000 -0.01920 38 2S -0.01063 -0.00001 -0.00490 0.00000 0.08198 39 2PX 0.00000 0.04277 -0.00007 -0.02899 0.00001 40 2PY 0.00000 -0.02354 0.00005 0.03326 0.00000 41 2PZ -0.01217 -0.00002 -0.01075 0.00000 0.06607 42 3S 0.02020 0.00001 0.00659 0.00000 -0.21550 43 3PX 0.00000 -0.11187 0.00019 0.07520 -0.00002 44 3PY -0.00001 0.06274 -0.00012 -0.08676 0.00000 45 3PZ 0.03275 0.00005 0.02822 -0.00001 -0.17822 46 4S 0.04674 0.00007 0.03780 0.00000 -0.27695 47 4PX 0.00000 -0.06920 0.00012 0.05411 -0.00003 48 4PY -0.00001 0.02056 -0.00005 -0.04743 0.00000 49 4PZ 0.02058 0.00005 0.02505 -0.00001 -0.22816 50 5D 0 0.00366 0.00000 0.00183 0.00000 -0.00482 51 5D+1 0.00000 -0.00210 0.00000 -0.00091 0.00000 52 5D-1 0.00000 -0.00041 0.00000 0.00065 0.00000 53 5D+2 -0.00560 0.00000 -0.00223 0.00000 0.02073 54 5D-2 0.00240 0.00001 0.00397 0.00000 0.01812 55 4 Cl 1S -0.00224 0.00000 0.00093 0.00000 -0.01920 56 2S 0.01063 -0.00001 -0.00490 0.00000 0.08198 57 2PX 0.00000 -0.04277 0.00006 -0.02899 0.00001 58 2PY 0.00000 0.02354 -0.00003 0.03326 0.00000 59 2PZ -0.01217 0.00002 0.01075 0.00000 -0.06607 60 3S -0.02020 0.00001 0.00659 0.00000 -0.21550 61 3PX -0.00001 0.11187 -0.00016 0.07520 -0.00002 62 3PY 0.00001 -0.06273 0.00009 -0.08676 0.00000 63 3PZ 0.03275 -0.00004 -0.02822 0.00001 0.17822 64 4S -0.04674 0.00006 0.03780 -0.00001 -0.27694 65 4PX -0.00001 0.06920 -0.00010 0.05411 -0.00002 66 4PY 0.00000 -0.02056 0.00003 -0.04743 0.00000 67 4PZ 0.02058 -0.00004 -0.02505 0.00001 0.22816 68 5D 0 -0.00366 0.00000 0.00183 0.00000 -0.00482 69 5D+1 0.00000 -0.00210 0.00000 0.00091 -0.00001 70 5D-1 0.00000 -0.00041 0.00000 -0.00065 0.00000 71 5D+2 0.00560 0.00000 -0.00223 0.00000 0.02073 72 5D-2 -0.00240 0.00001 0.00397 0.00000 0.01812 73 5 Cl 1S 0.00000 0.00000 -0.00047 -0.00046 -0.01159 74 2S 0.00000 0.00000 0.00247 0.00267 0.05277 75 2PX 0.00000 0.00009 0.05998 0.05686 -0.00663 76 2PY 0.00000 -0.00005 -0.03258 -0.02451 -0.07164 77 2PZ 0.04479 -0.03002 0.00005 0.00000 0.00000 78 3S 0.00000 -0.00001 -0.00309 -0.00209 -0.11727 79 3PX 0.00000 -0.00024 -0.15367 -0.14527 0.01897 80 3PY 0.00000 0.00013 0.08358 0.06268 0.19158 81 3PZ -0.11341 0.07592 -0.00012 0.00000 0.00000 82 4S 0.00000 -0.00003 -0.02297 -0.02554 -0.25019 83 4PX 0.00000 -0.00014 -0.09042 -0.08937 0.01235 84 4PY 0.00000 0.00007 0.04441 0.03547 0.22075 85 4PZ -0.07687 0.05398 -0.00009 0.00000 0.00001 86 5D 0 0.00000 0.00000 -0.00016 -0.00033 -0.00441 87 5D+1 0.00117 -0.00099 0.00000 0.00000 0.00000 88 5D-1 0.00164 -0.00093 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00206 0.00169 -0.01103 90 5D-2 0.00000 0.00000 0.00185 0.00133 0.00106 91 6 Cl 1S 0.00000 0.00000 -0.00047 0.00046 -0.01159 92 2S 0.00000 0.00000 0.00246 -0.00267 0.05277 93 2PX 0.00000 -0.00010 -0.05997 0.05689 0.00662 94 2PY 0.00000 0.00005 0.03257 -0.02452 0.07163 95 2PZ 0.04479 0.03003 -0.00005 0.00000 0.00000 96 3S 0.00000 -0.00001 -0.00309 0.00209 -0.11726 97 3PX 0.00001 0.00025 0.15364 -0.14533 -0.01895 98 3PY 0.00000 -0.00013 -0.08354 0.06270 -0.19156 99 3PZ -0.11339 -0.07595 0.00012 -0.00001 0.00000 100 4S 0.00000 -0.00003 -0.02295 0.02555 -0.25017 101 4PX 0.00000 0.00015 0.09039 -0.08941 -0.01232 102 4PY 0.00000 -0.00007 -0.04439 0.03547 -0.22072 103 4PZ -0.07686 -0.05399 0.00009 0.00000 -0.00001 104 5D 0 0.00000 0.00000 -0.00016 0.00033 -0.00441 105 5D+1 -0.00117 -0.00099 0.00000 0.00000 0.00000 106 5D-1 -0.00164 -0.00093 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00206 -0.00169 -0.01103 108 5D-2 0.00000 0.00000 0.00185 -0.00133 0.00105 109 7 Br 1S 0.00000 0.00000 0.00031 -0.00094 -0.05188 110 2S 0.00000 0.00001 0.00480 -0.00654 -0.26745 111 3PX -0.00002 -0.00033 -0.20223 0.22653 -0.14189 112 3PY -0.00001 -0.00049 -0.30699 0.28856 0.10674 113 3PZ 0.37102 0.37582 -0.00060 0.00003 0.00000 114 4PX -0.00002 -0.00031 -0.18836 0.20545 -0.21781 115 4PY -0.00001 -0.00045 -0.28168 0.26415 0.19166 116 4PZ 0.34867 0.35204 -0.00057 0.00002 -0.00001 117 8 Br 1S 0.00000 0.00000 0.00031 0.00094 -0.05188 118 2S 0.00000 0.00001 0.00481 0.00653 -0.26747 119 3PX -0.00002 0.00033 0.20236 0.22648 0.14190 120 3PY -0.00001 0.00048 0.30708 0.28842 -0.10676 121 3PZ 0.37105 -0.37578 0.00060 0.00001 0.00000 122 4PX -0.00002 0.00030 0.18847 0.20540 0.21781 123 4PY -0.00001 0.00044 0.28176 0.26402 -0.19170 124 4PZ 0.34871 -0.35201 0.00056 0.00001 0.00001 56 57 58 59 60 V V V V V Eigenvalues -- -0.04768 -0.03206 0.01408 0.01971 0.02806 1 1 Al 1S -0.04383 -0.00001 -0.00471 0.00164 0.00000 2 2S 0.17581 0.00005 -0.01559 -0.02158 -0.00001 3 2PX -0.04501 0.00001 -0.11308 0.10768 0.00005 4 2PY -0.03377 0.00000 -0.05655 0.05303 0.00004 5 2PZ 0.00005 -0.14675 -0.00001 -0.00009 0.13923 6 3S -0.76693 -0.00019 -0.25040 -0.03951 -0.00006 7 3PX 0.17820 -0.00003 0.42242 -0.37204 -0.00018 8 3PY 0.12897 0.00001 0.22089 -0.18871 -0.00016 9 3PZ -0.00015 0.50663 0.00004 0.00031 -0.49882 10 4S -0.50276 -0.00016 0.30819 0.05400 0.00009 11 4PX 0.08071 -0.00006 0.71809 -0.63944 -0.00036 12 4PY 0.04121 -0.00003 0.45118 -0.42045 -0.00040 13 4PZ -0.00012 0.52540 0.00006 0.00036 -0.78267 14 5D 0 -0.01076 -0.00001 0.03630 -0.09764 -0.00006 15 5D+1 0.00000 0.03032 0.00000 0.00003 -0.07106 16 5D-1 0.00000 0.00701 0.00000 0.00001 -0.02450 17 5D+2 -0.02061 0.00000 0.03033 -0.02808 -0.00003 18 5D-2 -0.01964 0.00000 0.01346 -0.01750 0.00000 19 2 Al 1S 0.04383 0.00001 0.00471 0.00164 0.00000 20 2S -0.17583 -0.00005 0.01559 -0.02158 -0.00001 21 2PX -0.04501 0.00001 -0.11304 -0.10773 -0.00006 22 2PY -0.03378 0.00000 -0.05656 -0.05302 -0.00001 23 2PZ 0.00004 -0.14674 -0.00002 0.00009 -0.13923 24 3S 0.76699 0.00019 0.25040 -0.03940 -0.00009 25 3PX 0.17818 -0.00002 0.42227 0.37222 0.00021 26 3PY 0.12900 0.00000 0.22093 0.18867 0.00005 27 3PZ -0.00013 0.50661 0.00008 -0.00031 0.49883 28 4S 0.50286 0.00015 -0.30821 0.05398 0.00012 29 4PX 0.08070 -0.00005 0.71787 0.63971 0.00040 30 4PY 0.04119 -0.00003 0.45119 0.42040 0.00013 31 4PZ -0.00011 0.52538 0.00013 -0.00039 0.78269 32 5D 0 0.01077 0.00000 -0.03627 -0.09765 -0.00006 33 5D+1 0.00000 -0.03033 -0.00001 0.00003 -0.07105 34 5D-1 0.00000 -0.00701 0.00000 0.00001 -0.02451 35 5D+2 0.02061 0.00001 -0.03033 -0.02805 -0.00001 36 5D-2 0.01965 0.00001 -0.01345 -0.01754 -0.00002 37 3 Cl 1S 0.00000 0.01695 0.00000 -0.01528 -0.00001 38 2S 0.00002 -0.07856 -0.00002 0.07052 0.00004 39 2PX -0.10000 -0.00003 -0.00290 -0.00005 0.08790 40 2PY -0.03493 -0.00001 0.01202 -0.00004 0.03434 41 2PZ 0.00001 -0.01839 -0.00001 0.08037 0.00004 42 3S -0.00005 0.16899 0.00004 -0.15631 -0.00009 43 3PX 0.26610 0.00008 -0.00637 0.00013 -0.24298 44 3PY 0.09237 0.00002 -0.03765 0.00010 -0.09463 45 3PZ -0.00002 0.04959 0.00004 -0.22638 -0.00011 46 4S -0.00009 0.44890 0.00017 -0.53152 -0.00034 47 4PX 0.34184 0.00009 0.16411 0.00022 -0.35034 48 4PY 0.12714 0.00001 0.01166 0.00014 -0.14171 49 4PZ -0.00003 0.12726 0.00008 -0.31220 -0.00017 50 5D 0 -0.00001 0.02821 0.00000 0.04635 0.00002 51 5D+1 -0.06993 -0.00001 -0.05549 -0.00002 0.02026 52 5D-1 -0.02495 0.00000 -0.01449 -0.00002 0.00766 53 5D+2 0.00001 -0.02966 0.00000 -0.01628 -0.00001 54 5D-2 0.00001 -0.02750 0.00000 -0.02558 -0.00002 55 4 Cl 1S 0.00000 -0.01695 0.00000 -0.01528 -0.00001 56 2S -0.00001 0.07856 0.00000 0.07051 0.00004 57 2PX -0.10000 -0.00002 -0.00291 0.00006 -0.08789 58 2PY -0.03493 -0.00001 0.01202 0.00001 -0.03437 59 2PZ 0.00000 -0.01840 0.00001 -0.08037 -0.00004 60 3S 0.00003 -0.16899 0.00000 -0.15631 -0.00009 61 3PX 0.26611 0.00006 -0.00635 -0.00016 0.24295 62 3PY 0.09237 0.00003 -0.03764 -0.00002 0.09471 63 3PZ 0.00000 0.04960 -0.00002 0.22638 0.00011 64 4S 0.00005 -0.44890 -0.00004 -0.53150 -0.00037 65 4PX 0.34184 0.00007 0.16413 -0.00019 0.35030 66 4PY 0.12714 0.00004 0.01167 -0.00003 0.14179 67 4PZ 0.00000 0.12727 0.00000 0.31220 0.00018 68 5D 0 0.00001 -0.02820 -0.00001 0.04635 0.00002 69 5D+1 0.06993 0.00001 0.05549 -0.00001 0.02025 70 5D-1 0.02495 0.00000 0.01449 0.00001 0.00768 71 5D+2 -0.00001 0.02966 0.00001 -0.01628 -0.00001 72 5D-2 0.00000 0.02750 0.00000 -0.02558 -0.00001 73 5 Cl 1S 0.00908 0.00000 -0.01154 0.00531 0.00001 74 2S -0.03902 -0.00001 0.05337 -0.02706 -0.00003 75 2PX 0.01043 0.00000 0.03820 -0.05038 -0.00002 76 2PY 0.06491 0.00002 -0.03312 0.02429 0.00002 77 2PZ -0.00002 0.06082 0.00000 0.00003 -0.05831 78 3S 0.10038 0.00004 -0.11554 0.04413 0.00004 79 3PX -0.02688 0.00001 -0.10053 0.13429 0.00006 80 3PY -0.17526 -0.00005 0.08690 -0.06537 -0.00006 81 3PZ 0.00004 -0.16134 -0.00001 -0.00009 0.15615 82 4S 0.12550 0.00006 -0.37464 0.25412 0.00023 83 4PX -0.04369 0.00001 -0.13726 0.16669 0.00008 84 4PY -0.17463 -0.00006 0.19844 -0.12147 -0.00011 85 4PZ 0.00004 -0.18371 -0.00001 -0.00011 0.20343 86 5D 0 0.00996 0.00000 0.00170 -0.00139 0.00000 87 5D+1 0.00000 -0.00234 0.00000 0.00000 -0.00191 88 5D-1 0.00001 -0.03493 0.00000 -0.00002 0.04397 89 5D+2 0.01568 0.00000 -0.00434 0.01506 0.00001 90 5D-2 -0.00717 0.00000 -0.03106 0.03276 0.00002 91 6 Cl 1S -0.00908 0.00000 0.01154 0.00531 0.00000 92 2S 0.03903 0.00001 -0.05336 -0.02705 -0.00001 93 2PX 0.01043 0.00000 0.03819 0.05042 0.00003 94 2PY 0.06492 0.00002 -0.03311 -0.02428 -0.00001 95 2PZ -0.00001 0.06081 0.00001 -0.00003 0.05832 96 3S -0.10039 -0.00004 0.11554 0.04412 0.00001 97 3PX -0.02686 0.00001 -0.10049 -0.13437 -0.00009 98 3PY -0.17528 -0.00005 0.08688 0.06534 0.00004 99 3PZ 0.00003 -0.16133 -0.00002 0.00009 -0.15616 100 4S -0.12555 -0.00006 0.37462 0.25406 0.00008 101 4PX -0.04367 0.00001 -0.13722 -0.16680 -0.00011 102 4PY -0.17466 -0.00006 0.19842 0.12142 0.00005 103 4PZ 0.00004 -0.18370 -0.00003 0.00012 -0.20344 104 5D 0 -0.00996 0.00000 -0.00170 -0.00139 0.00000 105 5D+1 0.00000 0.00234 0.00000 0.00000 -0.00192 106 5D-1 -0.00001 0.03493 0.00001 -0.00003 0.04398 107 5D+2 -0.01568 0.00000 0.00433 0.01505 0.00001 108 5D-2 0.00716 0.00000 0.03105 0.03278 0.00002 109 7 Br 1S -0.04089 -0.00001 0.04227 0.01753 0.00002 110 2S -0.19601 -0.00008 0.26447 0.12218 0.00012 111 3PX -0.13290 -0.00003 -0.01633 -0.04599 -0.00001 112 3PY 0.09133 0.00004 -0.11509 -0.10972 -0.00006 113 3PZ 0.00003 -0.12445 -0.00002 0.00007 -0.11908 114 4PX -0.22531 -0.00005 -0.01339 -0.09000 -0.00001 115 4PY 0.13606 0.00006 -0.26849 -0.22522 -0.00013 116 4PZ 0.00004 -0.21063 -0.00004 0.00013 -0.22904 117 8 Br 1S 0.04088 0.00002 -0.04228 0.01750 0.00000 118 2S 0.19598 0.00008 -0.26452 0.12196 0.00001 119 3PX -0.13287 -0.00003 -0.01634 0.04603 0.00004 120 3PY 0.09134 0.00004 -0.11512 0.10969 0.00007 121 3PZ 0.00003 -0.12445 -0.00001 -0.00006 0.11908 122 4PX -0.22527 -0.00005 -0.01342 0.09012 0.00009 123 4PY 0.13605 0.00007 -0.26854 0.22513 0.00014 124 4PZ 0.00005 -0.21064 -0.00002 -0.00012 0.22903 61 62 63 64 65 V V V V V Eigenvalues -- 0.03035 0.05056 0.08428 0.11544 0.13242 1 1 Al 1S 0.00345 -0.00357 -0.03738 0.00000 -0.01583 2 2S -0.01007 -0.00361 0.02069 -0.00001 0.02444 3 2PX 0.05681 0.06266 0.00588 0.00000 0.17618 4 2PY -0.07586 -0.10398 0.01269 0.00000 0.00974 5 2PZ 0.00002 0.00000 -0.00001 0.16715 -0.00003 6 3S 0.08412 -0.14207 -1.27404 0.00004 -0.47521 7 3PX -0.20297 -0.23161 -0.05524 0.00000 -0.90925 8 3PY 0.27240 0.38595 -0.04456 0.00000 -0.04567 9 3PZ -0.00008 0.00000 0.00003 -0.86808 0.00013 10 4S 0.13630 0.37031 1.49099 0.00000 -0.05126 11 4PX -0.39436 -0.40319 0.12201 -0.00006 1.23420 12 4PY 0.69923 1.02366 -0.15468 -0.00002 0.20937 13 4PZ -0.00014 -0.00001 0.00005 1.08363 -0.00021 14 5D 0 -0.00569 -0.00973 0.00406 0.00000 -0.00467 15 5D+1 -0.00001 0.00000 0.00001 0.08852 0.00000 16 5D-1 0.00000 -0.00001 0.00001 0.03484 0.00000 17 5D+2 0.07283 0.06696 -0.01351 -0.00001 -0.00104 18 5D-2 -0.07694 -0.06542 0.02677 -0.00001 -0.01430 19 2 Al 1S -0.00345 -0.00357 -0.03738 0.00000 0.01583 20 2S 0.01007 -0.00361 0.02069 -0.00001 -0.02444 21 2PX 0.05678 -0.06268 -0.00588 0.00000 0.17618 22 2PY -0.07587 0.10398 -0.01269 0.00000 0.00974 23 2PZ -0.00002 0.00000 0.00001 -0.16715 -0.00003 24 3S -0.08417 -0.14200 -1.27406 -0.00001 0.47518 25 3PX -0.20288 0.23166 0.05525 0.00000 -0.90926 26 3PY 0.27242 -0.38595 0.04455 -0.00001 -0.04566 27 3PZ 0.00007 -0.00001 -0.00002 0.86806 0.00014 28 4S -0.13626 0.37032 1.49101 0.00011 0.05126 29 4PX -0.39413 0.40345 -0.12205 0.00012 1.23417 30 4PY 0.69934 -1.02357 0.15468 0.00005 0.20945 31 4PZ 0.00012 0.00000 -0.00005 -1.08361 -0.00020 32 5D 0 0.00567 -0.00971 0.00406 0.00000 0.00467 33 5D+1 -0.00001 0.00000 0.00001 0.08852 0.00000 34 5D-1 0.00000 -0.00001 0.00000 0.03484 0.00000 35 5D+2 -0.07286 0.06697 -0.01351 -0.00001 0.00103 36 5D-2 0.07691 -0.06542 0.02677 -0.00001 0.01430 37 3 Cl 1S 0.00000 -0.00304 -0.00204 0.00000 0.00000 38 2S 0.00002 0.01550 0.01774 0.00001 0.00000 39 2PX -0.02757 0.00000 -0.00001 0.02676 0.01836 40 2PY 0.08552 0.00000 0.00000 0.01071 0.00600 41 2PZ 0.00001 0.00272 -0.05369 0.00000 -0.00001 42 3S -0.00004 -0.02601 0.00720 0.00000 -0.00001 43 3PX 0.08114 -0.00001 0.00002 -0.06625 -0.04815 44 3PY -0.23650 -0.00001 0.00000 -0.02631 -0.01675 45 3PZ -0.00004 -0.00501 0.16575 0.00000 0.00003 46 4S -0.00013 -0.14313 -0.43559 -0.00010 -0.00007 47 4PX 0.02964 0.00000 0.00003 -0.08457 -0.11094 48 4PY -0.27169 -0.00002 0.00002 -0.03499 -0.00427 49 4PZ -0.00007 -0.06156 -0.07706 -0.00006 0.00000 50 5D 0 0.00001 0.00333 -0.02716 -0.00001 0.00000 51 5D+1 -0.00656 0.00000 -0.00001 0.11449 0.04153 52 5D-1 0.05653 0.00000 0.00000 0.04648 0.03060 53 5D+2 0.00000 -0.05665 -0.02135 0.00001 0.00000 54 5D-2 0.00000 0.05213 -0.03862 0.00000 -0.00001 55 4 Cl 1S 0.00000 -0.00304 -0.00204 0.00000 0.00000 56 2S 0.00001 0.01550 0.01774 0.00001 0.00000 57 2PX -0.02759 0.00001 0.00001 -0.02677 0.01836 58 2PY 0.08551 0.00000 0.00001 -0.01071 0.00600 59 2PZ -0.00001 -0.00272 0.05369 0.00000 -0.00001 60 3S -0.00003 -0.02600 0.00720 0.00000 0.00000 61 3PX 0.08122 -0.00002 -0.00001 0.06626 -0.04815 62 3PY -0.23647 0.00001 -0.00002 0.02631 -0.01674 63 3PZ 0.00004 0.00501 -0.16574 -0.00001 0.00004 64 4S -0.00009 -0.14312 -0.43559 -0.00011 0.00009 65 4PX 0.02975 -0.00002 -0.00003 0.08456 -0.11093 66 4PY -0.27164 0.00003 -0.00001 0.03499 -0.00426 67 4PZ 0.00005 0.06156 0.07706 0.00007 0.00000 68 5D 0 0.00001 0.00333 -0.02716 -0.00001 0.00000 69 5D+1 0.00657 0.00000 0.00000 0.11448 -0.04153 70 5D-1 -0.05653 0.00000 -0.00001 0.04648 -0.03060 71 5D+2 0.00000 -0.05664 -0.02135 0.00000 0.00001 72 5D-2 0.00000 0.05213 -0.03862 0.00001 0.00000 73 5 Cl 1S -0.01038 -0.01390 -0.00191 0.00000 -0.00158 74 2S 0.05053 0.06814 0.00557 0.00000 0.00221 75 2PX -0.04580 -0.03587 0.00161 0.00000 0.00588 76 2PY -0.02121 -0.02524 0.03849 0.00000 0.02260 77 2PZ -0.00001 0.00000 0.00000 0.01231 0.00000 78 3S -0.09509 -0.12674 -0.03102 -0.00001 -0.03419 79 3PX 0.12489 0.09619 -0.00093 0.00001 -0.01341 80 3PY 0.05333 0.06445 -0.10960 0.00000 -0.06187 81 3PZ 0.00003 0.00001 -0.00001 -0.03264 0.00001 82 4S -0.40651 -0.59738 -0.10873 0.00000 -0.03359 83 4PX 0.14703 0.14630 -0.03168 0.00001 -0.09425 84 4PY 0.17527 0.23632 -0.06215 0.00001 -0.08670 85 4PZ 0.00004 0.00002 -0.00001 -0.08990 0.00001 86 5D 0 -0.00607 0.00040 0.02513 0.00000 0.01602 87 5D+1 0.00000 0.00000 0.00000 0.00702 0.00000 88 5D-1 0.00001 0.00000 -0.00001 0.01995 -0.00001 89 5D+2 0.00427 0.00418 0.04695 0.00000 0.04355 90 5D-2 0.02760 0.02928 -0.01321 0.00000 0.02436 91 6 Cl 1S 0.01038 -0.01390 -0.00191 0.00000 0.00159 92 2S -0.05054 0.06813 0.00557 0.00000 -0.00222 93 2PX -0.04578 0.03587 -0.00160 0.00001 0.00588 94 2PY -0.02123 0.02524 -0.03849 0.00000 0.02259 95 2PZ 0.00001 0.00000 0.00000 -0.01231 0.00000 96 3S 0.09512 -0.12672 -0.03104 0.00000 0.03421 97 3PX 0.12483 -0.09619 0.00091 -0.00002 -0.01340 98 3PY 0.05337 -0.06446 0.10960 0.00000 -0.06185 99 3PZ -0.00002 -0.00001 0.00001 0.03262 0.00001 100 4S 0.40660 -0.59736 -0.10873 -0.00001 0.03359 101 4PX 0.14694 -0.14630 0.03168 -0.00002 -0.09423 102 4PY 0.17532 -0.23634 0.06215 -0.00001 -0.08668 103 4PZ -0.00002 -0.00002 0.00001 0.08990 0.00001 104 5D 0 0.00607 0.00040 0.02513 0.00000 -0.01601 105 5D+1 0.00000 0.00000 0.00000 0.00702 0.00000 106 5D-1 0.00001 0.00000 -0.00001 0.01995 0.00001 107 5D+2 -0.00426 0.00417 0.04695 0.00000 -0.04354 108 5D-2 -0.02759 0.02929 -0.01320 0.00000 -0.02437 109 7 Br 1S -0.05966 0.06679 -0.03348 0.00000 0.00845 110 2S -0.40035 0.45485 -0.29537 0.00000 0.16828 111 3PX -0.09409 0.09838 0.02502 -0.00001 -0.06791 112 3PY -0.01192 -0.02145 -0.05616 -0.00001 0.06280 113 3PZ -0.00002 0.00000 0.00001 0.03255 0.00001 114 4PX -0.22139 0.27808 -0.00703 -0.00002 -0.22877 115 4PY 0.04664 -0.06264 -0.01386 -0.00001 0.06719 116 4PZ -0.00004 0.00001 0.00001 0.11704 0.00002 117 8 Br 1S 0.05967 0.06679 -0.03348 0.00000 -0.00846 118 2S 0.40042 0.45479 -0.29536 0.00000 -0.16829 119 3PX -0.09408 -0.09837 -0.02501 0.00001 -0.06789 120 3PY -0.01187 0.02147 0.05616 0.00001 0.06281 121 3PZ 0.00002 0.00000 -0.00001 -0.03254 0.00001 122 4PX -0.22136 -0.27806 0.00704 0.00001 -0.22873 123 4PY 0.04676 0.06265 0.01385 0.00000 0.06721 124 4PZ 0.00003 -0.00001 -0.00001 -0.11704 0.00002 66 67 68 69 70 V V V V V Eigenvalues -- 0.14618 0.15181 0.16957 0.18324 0.19617 1 1 Al 1S 0.00000 0.00761 0.00140 0.00111 0.01628 2 2S 0.00001 -0.00156 0.02168 -0.00465 0.13507 3 2PX 0.00004 0.02111 0.17009 0.03297 -0.00279 4 2PY -0.00003 -0.18647 0.02795 -0.18001 0.01459 5 2PZ 0.16621 -0.00003 0.00002 0.00000 -0.00002 6 3S 0.00010 0.27597 0.15175 0.01962 1.21854 7 3PX -0.00020 -0.12760 -0.97287 -0.18060 -0.11766 8 3PY 0.00017 1.00987 -0.15873 1.01681 -0.15713 9 3PZ -0.87397 0.00018 -0.00008 0.00002 0.00010 10 4S -0.00038 -0.21230 -0.16412 -0.01081 -4.03049 11 4PX 0.00040 0.10448 1.11905 0.30822 2.26185 12 4PY -0.00005 -0.78466 0.08487 -1.38888 0.93868 13 4PZ 1.02165 -0.00019 0.00006 -0.00002 -0.00016 14 5D 0 0.00000 0.01006 -0.05652 0.03515 -0.03312 15 5D+1 -0.03665 0.00001 -0.00001 0.00000 0.00001 16 5D-1 -0.01877 0.00000 0.00000 0.00000 0.00001 17 5D+2 0.00001 0.06883 0.04766 0.03212 0.10351 18 5D-2 -0.00001 -0.04514 0.05164 -0.04989 0.10337 19 2 Al 1S 0.00000 -0.00761 0.00140 0.00111 -0.01628 20 2S -0.00001 0.00155 0.02168 -0.00466 -0.13507 21 2PX 0.00004 0.02111 -0.17009 -0.03298 -0.00278 22 2PY -0.00003 -0.18646 -0.02796 0.18001 0.01458 23 2PZ 0.16622 -0.00003 -0.00001 0.00000 -0.00001 24 3S -0.00012 -0.27598 0.15172 0.01963 -1.21853 25 3PX -0.00023 -0.12760 0.97287 0.18065 -0.11770 26 3PY 0.00016 1.00982 0.15877 -1.01685 -0.15709 27 3PZ -0.87399 0.00018 0.00003 -0.00001 0.00007 28 4S 0.00041 0.21229 -0.16400 -0.01073 4.03052 29 4PX 0.00046 0.10451 -1.11900 -0.30820 2.26194 30 4PY -0.00003 -0.78462 -0.08485 1.38893 0.93850 31 4PZ 1.02167 -0.00019 -0.00001 0.00001 -0.00011 32 5D 0 0.00001 -0.01005 -0.05653 0.03515 0.03311 33 5D+1 0.03666 -0.00001 0.00000 0.00000 -0.00001 34 5D-1 0.01876 0.00000 0.00000 0.00000 -0.00001 35 5D+2 -0.00002 -0.06885 0.04766 0.03212 -0.10350 36 5D-2 0.00000 0.04511 0.05164 -0.04990 -0.10338 37 3 Cl 1S 0.00264 0.00000 -0.00599 0.00053 0.00000 38 2S -0.01052 0.00000 0.01289 -0.00085 0.00000 39 2PX 0.00000 -0.00620 0.00000 0.00000 -0.06694 40 2PY 0.00000 0.00286 0.00000 0.00000 -0.02696 41 2PZ 0.06648 -0.00001 0.06143 -0.01385 -0.00001 42 3S 0.03376 -0.00002 -0.11273 0.01092 0.00002 43 3PX 0.00000 0.01804 0.00000 0.00001 0.21671 44 3PY 0.00000 -0.01198 0.00001 0.00001 0.08622 45 3PZ -0.20251 0.00003 -0.18103 0.04212 0.00002 46 4S 0.32445 -0.00004 0.47098 -0.08239 -0.00002 47 4PX -0.00002 0.00904 -0.00003 0.00001 0.29967 48 4PY 0.00002 0.10319 -0.00001 0.00000 0.12935 49 4PZ -0.12255 0.00003 -0.04598 0.00288 -0.00003 50 5D 0 0.00456 0.00000 0.08512 -0.02244 0.00000 51 5D+1 0.00001 -0.02785 0.00001 0.00000 0.06175 52 5D-1 0.00001 0.04661 0.00000 0.00001 0.01913 53 5D+2 0.04564 -0.00001 0.03849 -0.01321 0.00000 54 5D-2 0.04451 0.00000 0.03446 0.00510 0.00000 55 4 Cl 1S -0.00264 0.00000 -0.00599 0.00053 0.00000 56 2S 0.01053 0.00000 0.01289 -0.00085 0.00000 57 2PX 0.00000 -0.00620 0.00000 0.00000 -0.06694 58 2PY 0.00000 0.00286 0.00000 0.00000 -0.02696 59 2PZ 0.06648 -0.00002 -0.06143 0.01385 -0.00001 60 3S -0.03376 -0.00001 -0.11274 0.01092 -0.00002 61 3PX 0.00000 0.01804 0.00001 0.00001 0.21671 62 3PY -0.00001 -0.01198 0.00001 0.00000 0.08622 63 3PZ -0.20252 0.00005 0.18102 -0.04212 0.00002 64 4S -0.32449 0.00007 0.47098 -0.08239 -0.00001 65 4PX -0.00003 0.00904 0.00005 0.00000 0.29968 66 4PY 0.00002 0.10320 0.00002 0.00000 0.12936 67 4PZ -0.12253 0.00003 0.04596 -0.00288 -0.00003 68 5D 0 -0.00457 0.00000 0.08512 -0.02244 0.00000 69 5D+1 -0.00002 0.02785 0.00001 -0.00001 -0.06175 70 5D-1 -0.00002 -0.04660 0.00001 0.00000 -0.01913 71 5D+2 -0.04564 0.00002 0.03848 -0.01320 0.00000 72 5D-2 -0.04451 0.00001 0.03446 0.00510 0.00000 73 5 Cl 1S 0.00000 -0.00054 0.00484 0.00106 0.00428 74 2S 0.00000 0.00882 -0.01647 -0.00390 -0.02271 75 2PX 0.00000 0.00233 0.03771 -0.02395 0.05415 76 2PY -0.00001 -0.05825 0.00992 -0.05545 -0.01255 77 2PZ 0.01559 0.00000 0.00000 0.00000 0.00000 78 3S -0.00001 0.01683 0.07070 0.01484 0.03477 79 3PX -0.00001 -0.01186 -0.11766 0.07773 -0.15260 80 3PY 0.00002 0.15954 -0.02345 0.15702 0.05013 81 3PZ -0.04824 0.00001 0.00000 0.00000 0.00001 82 4S 0.00003 0.04409 -0.00900 0.26929 0.24801 83 4PX -0.00003 0.03747 -0.06857 -0.02587 -0.26502 84 4PY 0.00002 0.29671 -0.10331 0.22793 -0.18878 85 4PZ -0.05575 0.00002 0.00000 0.00001 0.00000 86 5D 0 -0.00001 -0.04638 0.00971 -0.05504 -0.02348 87 5D+1 0.00043 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.03120 0.00000 0.00000 0.00000 0.00000 89 5D+2 -0.00001 -0.07957 0.01885 -0.07238 -0.01234 90 5D-2 0.00001 0.02983 0.01325 0.03778 -0.04688 91 6 Cl 1S 0.00000 0.00054 0.00484 0.00106 -0.00428 92 2S 0.00000 -0.00882 -0.01647 -0.00389 0.02272 93 2PX 0.00001 0.00234 -0.03771 0.02395 0.05414 94 2PY -0.00001 -0.05825 -0.00992 0.05546 -0.01255 95 2PZ 0.01560 -0.00001 0.00000 0.00000 0.00000 96 3S 0.00000 -0.01684 0.07072 0.01481 -0.03478 97 3PX -0.00002 -0.01190 0.11765 -0.07776 -0.15258 98 3PY 0.00002 0.15954 0.02346 -0.15703 0.05013 99 3PZ -0.04825 0.00002 0.00000 0.00000 0.00001 100 4S -0.00002 -0.04408 -0.00899 0.26931 -0.24817 101 4PX -0.00004 0.03743 0.06856 0.02587 -0.26503 102 4PY 0.00002 0.29670 0.10331 -0.22796 -0.18885 103 4PZ -0.05575 0.00002 0.00000 -0.00001 0.00000 104 5D 0 0.00000 0.04638 0.00971 -0.05504 0.02349 105 5D+1 -0.00043 0.00000 0.00000 0.00000 0.00000 106 5D-1 -0.03120 0.00000 0.00000 0.00001 0.00000 107 5D+2 0.00001 0.07958 0.01884 -0.07239 0.01233 108 5D-2 -0.00001 -0.02980 0.01326 0.03777 0.04688 109 7 Br 1S 0.00000 -0.00120 -0.00150 -0.02266 -0.02403 110 2S 0.00003 0.05593 -0.12291 -0.27559 -0.17766 111 3PX -0.00002 -0.03042 0.11824 0.06790 -0.05189 112 3PY 0.00001 0.04592 0.03613 -0.05506 -0.11722 113 3PZ -0.04731 0.00000 0.00000 0.00000 0.00001 114 4PX -0.00009 -0.12030 0.18388 0.04750 -0.29478 115 4PY 0.00002 0.12140 -0.06113 -0.14184 -0.11391 116 4PZ -0.08939 0.00001 0.00000 0.00000 0.00001 117 8 Br 1S 0.00000 0.00120 -0.00149 -0.02266 0.02404 118 2S -0.00003 -0.05593 -0.12286 -0.27559 0.17778 119 3PX -0.00002 -0.03041 -0.11825 -0.06792 -0.05187 120 3PY 0.00002 0.04594 -0.03613 0.05504 -0.11721 121 3PZ -0.04731 0.00001 0.00000 0.00000 0.00001 122 4PX -0.00008 -0.12031 -0.18391 -0.04751 -0.29482 123 4PY 0.00003 0.12143 0.06115 0.14184 -0.11389 124 4PZ -0.08939 0.00001 0.00000 0.00000 0.00001 71 72 73 74 75 V V V V V Eigenvalues -- 0.27902 0.32943 0.33017 0.33246 0.33674 1 1 Al 1S -0.00051 0.00210 0.00000 0.00120 0.00000 2 2S 0.01356 0.03160 0.00001 0.01697 0.00000 3 2PX 0.05071 0.01119 0.00000 0.01225 0.00000 4 2PY 0.02840 -0.02879 -0.00001 -0.01564 0.00000 5 2PZ 0.00000 0.00000 0.00254 0.00000 0.00767 6 3S 0.04098 0.23848 0.00007 0.13495 0.00000 7 3PX -0.28568 -0.07056 -0.00002 -0.00249 -0.00002 8 3PY -0.17589 0.36497 0.00010 0.30519 0.00001 9 3PZ 0.00002 0.00001 -0.01638 0.00002 -0.04895 10 4S -0.21840 0.01785 0.00004 0.27027 -0.00001 11 4PX 0.06682 0.00494 0.00000 0.13524 -0.00001 12 4PY 0.08422 0.27645 0.00010 0.13356 -0.00004 13 4PZ -0.00008 0.00001 -0.06545 0.00003 0.01616 14 5D 0 0.46890 -0.12677 -0.00003 -0.08944 0.00001 15 5D+1 0.00003 0.00003 -0.12506 -0.00001 -0.19164 16 5D-1 0.00001 -0.00006 0.38011 0.00002 0.58185 17 5D+2 -0.22197 -0.35284 -0.00011 -0.45797 0.00005 18 5D-2 -0.23600 0.20292 0.00002 -0.03855 0.00001 19 2 Al 1S -0.00051 -0.00210 0.00000 0.00120 0.00000 20 2S 0.01355 -0.03160 0.00000 0.01697 0.00000 21 2PX -0.05071 0.01119 0.00000 -0.01225 0.00000 22 2PY -0.02839 -0.02879 0.00000 0.01564 0.00000 23 2PZ 0.00000 0.00000 -0.00254 0.00000 0.00768 24 3S 0.04096 -0.23846 -0.00001 0.13493 -0.00002 25 3PX 0.28569 -0.07058 -0.00001 0.00253 0.00000 26 3PY 0.17584 0.36495 0.00002 -0.30520 0.00004 27 3PZ 0.00000 0.00001 0.01643 -0.00002 -0.04898 28 4S -0.21827 -0.01786 0.00003 0.27028 -0.00005 29 4PX -0.06675 0.00494 0.00000 -0.13522 0.00003 30 4PY -0.08418 0.27646 -0.00001 -0.13355 -0.00001 31 4PZ 0.00006 0.00000 0.06544 -0.00003 0.01637 32 5D 0 0.46890 0.12680 0.00001 -0.08945 0.00001 33 5D+1 0.00001 0.00002 -0.12500 0.00003 0.19181 34 5D-1 0.00000 -0.00007 0.38010 -0.00009 -0.58179 35 5D+2 -0.22195 0.35289 0.00001 -0.45793 0.00004 36 5D-2 -0.23603 -0.20282 -0.00005 -0.03861 0.00003 37 3 Cl 1S -0.00525 0.00000 0.00000 0.01129 -0.00245 38 2S 0.01269 0.00000 -0.00001 -0.03148 0.00818 39 2PX 0.00000 0.00470 0.05677 0.00000 -0.00001 40 2PY -0.00001 -0.05870 -0.13796 0.00002 0.00000 41 2PZ -0.06353 -0.00001 0.00001 0.02593 -0.00431 42 3S -0.09468 -0.00002 0.00005 0.19193 -0.03682 43 3PX 0.00000 -0.02400 -0.20390 0.00001 0.00005 44 3PY 0.00003 0.21204 0.50790 -0.00008 -0.00001 45 3PZ 0.22284 0.00003 -0.00005 -0.12053 0.02238 46 4S 0.13116 0.00001 -0.00002 -0.11161 0.01073 47 4PX -0.00004 0.08350 0.13535 0.00002 -0.00012 48 4PY -0.00003 -0.22359 -0.45452 0.00008 0.00001 49 4PZ -0.17342 -0.00005 0.00011 0.27177 -0.06771 50 5D 0 -0.14033 0.00000 -0.00001 -0.05629 0.00717 51 5D+1 0.00000 -0.00049 0.02957 -0.00001 0.00001 52 5D-1 0.00000 -0.05406 -0.04291 0.00000 0.00000 53 5D+2 0.08042 0.00000 -0.00001 0.01986 0.11768 54 5D-2 0.08132 0.00000 -0.00003 -0.04322 -0.10332 55 4 Cl 1S -0.00525 0.00000 0.00000 0.01129 0.00245 56 2S 0.01269 0.00000 0.00000 -0.03148 -0.00817 57 2PX 0.00000 0.00471 -0.05677 0.00001 0.00001 58 2PY -0.00001 -0.05875 0.13794 -0.00002 0.00000 59 2PZ 0.06353 0.00001 0.00001 -0.02593 -0.00430 60 3S -0.09468 0.00001 0.00000 0.19195 0.03677 61 3PX -0.00001 -0.02407 0.20390 -0.00003 -0.00004 62 3PY 0.00002 0.21220 -0.50782 0.00009 -0.00002 63 3PZ -0.22283 -0.00004 -0.00003 0.12053 0.02234 64 4S 0.13118 -0.00003 -0.00003 -0.11162 -0.01071 65 4PX 0.00007 0.08355 -0.13533 0.00001 0.00008 66 4PY 0.00001 -0.22374 0.45444 -0.00010 0.00006 67 4PZ 0.17341 0.00005 0.00005 -0.27177 -0.06763 68 5D 0 -0.14032 0.00000 0.00000 -0.05629 -0.00715 69 5D+1 0.00000 0.00048 0.02957 0.00000 0.00001 70 5D-1 0.00000 0.05407 -0.04289 0.00000 0.00001 71 5D+2 0.08042 0.00000 0.00002 0.01984 -0.11768 72 5D-2 0.08132 0.00000 0.00001 -0.04319 0.10333 73 5 Cl 1S 0.00857 -0.01892 -0.00001 -0.01640 0.00000 74 2S -0.02785 0.07129 0.00002 0.06550 0.00000 75 2PX -0.03112 0.02200 0.00000 0.01335 0.00000 76 2PY -0.00167 0.09884 0.00003 0.09888 -0.00001 77 2PZ 0.00000 -0.00001 0.07926 0.00000 0.07557 78 3S 0.13179 -0.25964 -0.00009 -0.21280 0.00003 79 3PX 0.10024 -0.08398 -0.00002 -0.05968 0.00001 80 3PY 0.02480 -0.41009 -0.00013 -0.40895 0.00004 81 3PZ 0.00000 0.00004 -0.27702 0.00002 -0.25804 82 4S 0.00166 -0.20777 -0.00006 -0.22711 0.00000 83 4PX -0.02004 0.13396 0.00004 0.13383 -0.00001 84 4PY -0.22069 0.90560 0.00029 0.88963 -0.00004 85 4PZ 0.00000 -0.00001 0.17169 0.00000 0.11297 86 5D 0 0.03917 -0.06272 -0.00002 -0.05605 -0.00001 87 5D+1 0.00000 0.00001 -0.03138 0.00000 -0.02848 88 5D-1 -0.00001 0.00002 -0.08557 0.00001 -0.11796 89 5D+2 0.03568 -0.11099 -0.00003 -0.09870 0.00000 90 5D-2 0.06572 0.00927 0.00001 0.05776 0.00000 91 6 Cl 1S 0.00857 0.01892 0.00000 -0.01640 0.00000 92 2S -0.02785 -0.07129 0.00000 0.06549 -0.00001 93 2PX 0.03112 0.02199 0.00000 -0.01335 0.00000 94 2PY 0.00167 0.09885 0.00000 -0.09887 0.00001 95 2PZ 0.00000 0.00001 -0.07927 0.00002 0.07557 96 3S 0.13177 0.25968 -0.00002 -0.21278 0.00002 97 3PX -0.10024 -0.08394 -0.00001 0.05965 0.00001 98 3PY -0.02480 -0.41011 0.00000 0.40892 -0.00004 99 3PZ 0.00000 -0.00005 0.27703 -0.00006 -0.25807 100 4S 0.00163 0.20774 0.00002 -0.22712 0.00003 101 4PX 0.02000 0.13387 0.00000 -0.13373 0.00001 102 4PY 0.22062 0.90563 0.00001 -0.88959 0.00011 103 4PZ 0.00000 0.00006 -0.17170 0.00002 0.11298 104 5D 0 0.03916 0.06272 0.00000 -0.05605 0.00002 105 5D+1 0.00000 0.00000 -0.03137 0.00001 0.02847 106 5D-1 -0.00001 0.00000 -0.08557 0.00003 0.11795 107 5D+2 0.03566 0.11099 0.00000 -0.09872 0.00002 108 5D-2 0.06573 -0.00925 0.00001 0.05773 -0.00001 109 7 Br 1S 0.02022 -0.02952 0.00000 -0.00287 0.00000 110 2S 0.10392 -0.16055 -0.00001 -0.03139 0.00002 111 3PX -0.05826 0.10752 0.00001 -0.04931 -0.00001 112 3PY -0.04643 -0.01517 -0.00001 -0.07360 0.00001 113 3PZ 0.00000 0.00004 -0.22692 0.00005 0.18068 114 4PX 0.11287 -0.24843 -0.00003 0.04106 0.00002 115 4PY -0.09451 0.12960 0.00002 0.02306 -0.00001 116 4PZ 0.00000 -0.00002 0.10389 -0.00002 -0.05876 117 8 Br 1S 0.02021 0.02953 0.00001 -0.00287 0.00000 118 2S 0.10391 0.16057 0.00004 -0.03139 0.00000 119 3PX 0.05826 0.10754 0.00002 0.04931 -0.00001 120 3PY 0.04642 -0.01519 0.00000 0.07361 -0.00001 121 3PZ 0.00000 -0.00004 0.22695 -0.00002 0.18068 122 4PX -0.11283 -0.24846 -0.00006 -0.04104 -0.00001 123 4PY 0.09450 0.12965 0.00003 -0.02308 0.00002 124 4PZ 0.00000 0.00001 -0.10390 0.00001 -0.05874 76 77 78 79 80 V V V V V Eigenvalues -- 0.35194 0.37259 0.37423 0.37830 0.41233 1 1 Al 1S -0.00081 0.00671 0.00000 0.00000 0.00737 2 2S -0.02843 0.03852 0.00000 0.00000 0.05876 3 2PX -0.01908 -0.02299 0.00000 0.00000 -0.00819 4 2PY 0.02473 0.02368 0.00000 0.00000 0.02067 5 2PZ 0.00000 -0.00001 0.01698 -0.02858 0.00000 6 3S -0.17499 0.46082 -0.00005 0.00005 0.61073 7 3PX 0.27591 0.23059 0.00003 0.00000 -0.00171 8 3PY -0.24339 -0.13923 0.00007 0.00002 -0.16498 9 3PZ 0.00001 0.00005 -0.02046 0.29044 0.00003 10 4S 0.15458 -0.30196 -0.00029 -0.00048 0.08099 11 4PX 0.20443 0.48101 0.00013 0.00022 -0.00488 12 4PY -0.08826 0.04629 0.00006 0.00012 0.06154 13 4PZ 0.00016 -0.00014 0.72258 -0.30747 0.00012 14 5D 0 -0.09371 -0.32419 0.00003 0.00004 -0.20965 15 5D+1 -0.00011 0.00010 -0.53224 -0.40838 -0.00010 16 5D-1 -0.00005 0.00004 -0.27622 -0.08104 -0.00011 17 5D+2 0.04635 -0.06500 -0.00007 -0.00005 0.08682 18 5D-2 -0.49186 -0.41406 0.00004 -0.00001 -0.16697 19 2 Al 1S -0.00081 -0.00671 0.00000 0.00000 0.00737 20 2S -0.02843 -0.03853 -0.00002 -0.00001 0.05877 21 2PX 0.01908 -0.02300 -0.00001 0.00000 0.00819 22 2PY -0.02473 0.02368 0.00001 0.00000 -0.02068 23 2PZ 0.00000 0.00000 -0.01697 -0.02858 0.00000 24 3S -0.17500 -0.46082 -0.00027 -0.00009 0.61079 25 3PX -0.27593 0.23061 0.00005 -0.00001 0.00170 26 3PY 0.24338 -0.13920 -0.00012 0.00000 0.16499 27 3PZ 0.00000 0.00003 0.02039 0.29044 -0.00002 28 4S 0.15449 0.30196 0.00004 0.00046 0.08077 29 4PX -0.20450 0.48100 0.00016 0.00022 0.00479 30 4PY 0.08826 0.04633 0.00001 0.00011 -0.06163 31 4PZ -0.00017 0.00013 -0.72252 -0.30760 -0.00014 32 5D 0 -0.09367 0.32419 0.00014 -0.00001 -0.20961 33 5D+1 -0.00008 0.00010 -0.53224 0.40831 -0.00009 34 5D-1 -0.00008 0.00006 -0.27642 0.08092 -0.00011 35 5D+2 0.04644 0.06493 -0.00003 0.00004 0.08680 36 5D-2 -0.49190 0.41406 0.00021 0.00003 -0.16701 37 3 Cl 1S 0.01526 0.00000 -0.00001 0.02946 -0.00809 38 2S -0.04413 0.00000 0.00001 -0.07965 0.02041 39 2PX 0.00001 -0.05007 0.02181 0.00001 0.00000 40 2PY -0.00001 0.01963 -0.00833 0.00001 0.00000 41 2PZ 0.08196 0.00001 0.00000 0.09228 -0.14390 42 3S 0.25446 -0.00003 -0.00013 0.50977 -0.14567 43 3PX -0.00004 0.16583 -0.15316 -0.00005 -0.00002 44 3PY 0.00002 -0.08307 0.00572 -0.00004 0.00001 45 3PZ -0.33849 -0.00004 -0.00001 -0.41404 0.56867 46 4S -0.08693 0.00007 0.00022 -0.42401 0.05088 47 4PX 0.00017 0.00248 0.71253 0.00022 0.00011 48 4PY 0.00001 0.18609 0.20809 0.00008 0.00002 49 4PZ 0.56036 0.00006 0.00001 0.85018 -0.72506 50 5D 0 -0.06405 0.00000 0.00000 -0.11655 0.07235 51 5D+1 -0.00004 -0.08325 -0.23352 -0.00004 -0.00005 52 5D-1 0.00000 -0.00250 -0.08262 0.00001 -0.00001 53 5D+2 -0.06361 -0.00001 0.00003 -0.05925 -0.01702 54 5D-2 0.00539 0.00001 0.00000 -0.08371 0.02127 55 4 Cl 1S 0.01526 0.00000 0.00000 -0.02946 -0.00810 56 2S -0.04413 0.00000 -0.00001 0.07965 0.02042 57 2PX -0.00001 -0.05006 -0.02183 0.00002 -0.00001 58 2PY 0.00000 0.01963 0.00834 0.00000 0.00001 59 2PZ -0.08196 0.00001 -0.00002 0.09228 0.14390 60 3S 0.25447 0.00001 -0.00004 -0.50979 -0.14571 61 3PX 0.00006 0.16578 0.15321 -0.00007 0.00007 62 3PY 0.00001 -0.08307 -0.00576 0.00001 -0.00003 63 3PZ 0.33847 -0.00003 0.00010 -0.41403 -0.56869 64 4S -0.08695 -0.00005 0.00017 0.42405 0.05093 65 4PX -0.00020 0.00273 -0.71247 0.00012 -0.00023 66 4PY -0.00007 0.18617 -0.20801 0.00003 0.00000 67 4PZ -0.56031 0.00006 -0.00021 0.85014 0.72509 68 5D 0 -0.06405 0.00000 -0.00002 0.11655 0.07235 69 5D+1 -0.00005 0.08334 -0.23348 -0.00002 -0.00007 70 5D-1 -0.00001 0.00253 -0.08261 0.00002 0.00000 71 5D+2 -0.06361 0.00000 0.00001 0.05926 -0.01702 72 5D-2 0.00540 0.00001 -0.00001 0.08371 0.02127 73 5 Cl 1S -0.00284 -0.00027 0.00000 0.00000 0.00375 74 2S -0.00639 0.00956 0.00000 0.00000 0.00069 75 2PX -0.03699 -0.01002 0.00001 0.00000 0.00599 76 2PY -0.02639 0.04492 0.00000 -0.00001 0.06152 77 2PZ 0.00001 -0.00001 0.04533 -0.04858 0.00002 78 3S -0.09739 0.02538 0.00002 0.00004 0.10307 79 3PX 0.12712 0.02816 -0.00003 -0.00001 -0.02900 80 3PY 0.11666 -0.18152 0.00000 0.00002 -0.24383 81 3PZ -0.00003 0.00004 -0.17724 0.17502 -0.00008 82 4S 0.23580 -0.10206 -0.00004 -0.00001 -0.20147 83 4PX -0.10186 -0.01478 0.00001 0.00000 0.06862 84 4PY -0.30387 0.30826 0.00003 -0.00003 0.33461 85 4PZ 0.00001 -0.00003 0.14748 -0.11220 0.00010 86 5D 0 0.02185 -0.03766 0.00000 0.00000 -0.02373 87 5D+1 0.00000 0.00000 -0.00269 -0.01632 0.00000 88 5D-1 0.00001 -0.00001 0.07687 0.02353 0.00003 89 5D+2 0.07512 -0.01818 -0.00001 0.00000 -0.02364 90 5D-2 0.06585 0.07803 0.00000 0.00001 0.03880 91 6 Cl 1S -0.00284 0.00027 0.00000 0.00000 0.00376 92 2S -0.00640 -0.00957 0.00000 0.00000 0.00068 93 2PX 0.03700 -0.01003 -0.00001 0.00000 -0.00599 94 2PY 0.02640 0.04492 0.00002 0.00000 -0.06152 95 2PZ 0.00000 0.00001 -0.04531 -0.04858 -0.00002 96 3S -0.09735 -0.02535 0.00000 -0.00003 0.10311 97 3PX -0.12713 0.02820 0.00003 -0.00001 0.02902 98 3PY -0.11671 -0.18154 -0.00007 0.00001 0.24384 99 3PZ 0.00002 -0.00002 0.17716 0.17501 0.00010 100 4S 0.23580 0.10203 0.00001 0.00001 -0.20153 101 4PX 0.10185 -0.01482 -0.00001 0.00000 -0.06863 102 4PY 0.30395 0.30830 0.00009 -0.00001 -0.33463 103 4PZ 0.00000 0.00003 -0.14744 -0.11221 -0.00011 104 5D 0 0.02185 0.03766 0.00002 0.00000 -0.02373 105 5D+1 0.00000 0.00000 -0.00270 0.01633 0.00000 106 5D-1 0.00001 -0.00002 0.07690 -0.02349 0.00004 107 5D+2 0.07512 0.01820 0.00000 0.00000 -0.02365 108 5D-2 0.06587 -0.07803 -0.00004 -0.00001 0.03882 109 7 Br 1S -0.06156 0.06799 0.00003 -0.00001 -0.03489 110 2S -0.31341 0.33474 0.00016 -0.00004 -0.15052 111 3PX 0.23481 -0.33892 -0.00019 0.00001 0.36309 112 3PY -0.14893 0.24602 0.00012 -0.00002 -0.20692 113 3PZ 0.00001 -0.00001 0.05938 0.16551 0.00002 114 4PX -0.54781 0.67978 0.00037 -0.00004 -0.58270 115 4PY 0.39792 -0.54414 -0.00027 0.00002 0.39156 116 4PZ 0.00000 0.00001 0.01811 -0.06210 -0.00001 117 8 Br 1S -0.06156 -0.06799 0.00001 0.00001 -0.03490 118 2S -0.31339 -0.33474 0.00005 0.00006 -0.15055 119 3PX -0.23478 -0.33890 0.00006 0.00003 -0.36309 120 3PY 0.14894 0.24606 -0.00004 -0.00004 0.20697 121 3PZ 0.00000 0.00001 -0.05937 0.16546 -0.00001 122 4PX 0.54774 0.67973 -0.00013 -0.00009 0.58270 123 4PY -0.39797 -0.54422 0.00008 0.00005 -0.39164 124 4PZ -0.00001 0.00002 -0.01811 -0.06209 0.00000 81 82 83 84 85 V V V V V Eigenvalues -- 0.43375 0.44135 0.47425 0.47873 0.49369 1 1 Al 1S -0.00754 0.00000 0.00000 -0.00080 0.00138 2 2S -0.03654 0.00000 0.00000 -0.00343 0.01883 3 2PX -0.00659 0.00000 0.00001 -0.01850 0.03107 4 2PY -0.00763 0.00000 -0.00001 0.01774 0.01342 5 2PZ 0.00000 0.00938 -0.01323 -0.00001 0.00000 6 3S -0.42019 0.00002 0.00003 -0.05324 0.15368 7 3PX 0.03887 0.00001 -0.00002 0.06203 -0.15086 8 3PY -0.01393 0.00000 0.00006 -0.15061 -0.08678 9 3PZ -0.00001 -0.01350 0.03812 0.00002 -0.00003 10 4S 1.93125 0.00008 -0.00008 0.08371 0.00069 11 4PX -0.87338 -0.00001 0.00020 -0.49648 0.35768 12 4PY -0.58124 -0.00003 -0.00001 0.05680 -0.12647 13 4PZ -0.00002 0.29008 -0.21426 -0.00008 -0.00002 14 5D 0 -0.16442 -0.00003 -0.00005 0.06215 0.14329 15 5D+1 -0.00004 -0.31140 -0.07477 -0.00004 -0.00003 16 5D-1 -0.00003 0.46175 -0.28032 -0.00010 -0.00001 17 5D+2 0.36125 0.00003 -0.00010 0.27337 0.13221 18 5D-2 0.28990 -0.00001 0.00011 -0.26803 0.22315 19 2 Al 1S 0.00754 0.00000 0.00000 0.00080 0.00138 20 2S 0.03653 0.00001 0.00000 0.00344 0.01883 21 2PX -0.00659 0.00000 0.00001 -0.01851 -0.03106 22 2PY -0.00763 0.00000 -0.00001 0.01774 -0.01342 23 2PZ 0.00000 -0.00938 -0.01323 -0.00001 0.00000 24 3S 0.42011 0.00005 -0.00002 0.05327 0.15362 25 3PX 0.03889 -0.00001 -0.00002 0.06205 0.15084 26 3PY -0.01400 0.00001 0.00006 -0.15059 0.08679 27 3PZ 0.00000 0.01351 0.03813 0.00002 0.00002 28 4S -1.93124 -0.00006 0.00008 -0.08374 0.00086 29 4PX -0.87340 -0.00003 0.00020 -0.49654 -0.35759 30 4PY -0.58122 -0.00003 -0.00001 0.05676 0.12647 31 4PZ -0.00002 -0.29009 -0.21422 -0.00009 0.00001 32 5D 0 0.16445 -0.00001 0.00006 -0.06217 0.14329 33 5D+1 0.00004 -0.31140 0.07471 0.00003 -0.00003 34 5D-1 -0.00003 0.46171 0.28033 0.00011 -0.00001 35 5D+2 -0.36123 0.00001 0.00010 -0.27339 0.13224 36 5D-2 -0.28990 -0.00005 -0.00011 0.26801 0.22317 37 3 Cl 1S 0.00001 0.00000 0.00552 0.00000 0.00618 38 2S -0.00001 0.00000 -0.01440 0.00000 0.00237 39 2PX -0.08204 -0.01870 -0.00001 0.01844 -0.00002 40 2PY -0.02237 0.07763 0.00004 -0.09188 0.00001 41 2PZ 0.00002 -0.00001 -0.03076 -0.00001 0.02868 42 3S 0.00012 -0.00005 0.09761 0.00002 0.17467 43 3PX 0.34330 0.06721 0.00006 -0.07744 0.00007 44 3PY 0.09304 -0.32978 -0.00015 0.37842 -0.00003 45 3PZ -0.00009 0.00003 0.10476 0.00003 -0.09166 46 4S -0.00016 0.00007 -0.15612 -0.00003 -0.18577 47 4PX -0.73428 0.02147 -0.00005 0.10652 -0.00008 48 4PY -0.18765 0.51853 0.00022 -0.54622 0.00005 49 4PZ 0.00011 -0.00001 -0.01063 0.00001 -0.02383 50 5D 0 0.00000 0.00000 -0.01684 0.00000 0.04771 51 5D+1 0.10273 0.00349 0.00000 -0.03519 0.00000 52 5D-1 0.04122 -0.14685 -0.00004 0.11159 -0.00003 53 5D+2 0.00000 -0.00001 -0.04655 -0.00002 0.09883 54 5D-2 -0.00002 -0.00002 -0.02004 0.00000 0.07250 55 4 Cl 1S -0.00001 0.00000 -0.00552 0.00000 0.00617 56 2S 0.00001 0.00000 0.01440 0.00001 0.00237 57 2PX -0.08204 0.01869 0.00000 0.01844 0.00001 58 2PY -0.02236 -0.07763 0.00004 -0.09188 0.00001 59 2PZ 0.00000 0.00002 -0.03076 -0.00001 -0.02868 60 3S -0.00012 -0.00002 -0.09761 -0.00004 0.17463 61 3PX 0.34331 -0.06717 0.00000 -0.07744 -0.00005 62 3PY 0.09301 0.32977 -0.00014 0.37843 -0.00004 63 3PZ -0.00002 -0.00008 0.10475 0.00001 0.09167 64 4S 0.00019 0.00003 0.15612 0.00008 -0.18570 65 4PX -0.73429 -0.02154 0.00003 0.10651 0.00009 66 4PY -0.18762 -0.51851 0.00022 -0.54623 0.00007 67 4PZ 0.00002 0.00010 -0.01062 0.00004 0.02380 68 5D 0 -0.00001 0.00001 0.01684 0.00003 0.04770 69 5D+1 -0.10274 0.00348 -0.00001 0.03519 0.00000 70 5D-1 -0.04121 -0.14685 0.00004 -0.11159 0.00002 71 5D+2 0.00002 0.00002 0.04655 0.00003 0.09883 72 5D-2 0.00001 0.00001 0.02004 0.00001 0.07249 73 5 Cl 1S -0.01305 0.00000 0.00001 -0.01778 -0.00400 74 2S 0.01679 0.00000 0.00000 0.01016 -0.00119 75 2PX -0.06061 0.00000 -0.00004 0.10697 -0.16568 76 2PY 0.03998 0.00000 -0.00001 0.03091 0.07111 77 2PZ -0.00001 -0.07273 0.16832 0.00006 0.00000 78 3S -0.28958 0.00003 0.00016 -0.43845 -0.10983 79 3PX 0.24422 0.00001 0.00017 -0.42661 0.66364 80 3PY -0.14757 -0.00001 0.00005 -0.09409 -0.27351 81 3PZ 0.00002 0.30124 -0.67083 -0.00026 0.00000 82 4S 0.31835 -0.00004 -0.00024 0.65672 0.22726 83 4PX -0.26897 -0.00001 -0.00022 0.55240 -0.87161 84 4PY 0.10282 0.00003 0.00006 -0.19371 0.21669 85 4PZ -0.00001 -0.46598 0.84992 0.00031 0.00000 86 5D 0 0.01929 -0.00001 -0.00002 0.06225 0.02516 87 5D+1 -0.00001 -0.01797 0.00934 0.00000 -0.00001 88 5D-1 0.00001 -0.13075 0.12711 0.00003 0.00000 89 5D+2 0.02313 -0.00001 -0.00005 0.13185 -0.00296 90 5D-2 -0.12039 0.00001 -0.00002 0.05059 -0.12377 91 6 Cl 1S 0.01305 0.00000 -0.00001 0.01778 -0.00400 92 2S -0.01679 0.00000 0.00000 -0.01016 -0.00119 93 2PX -0.06060 0.00000 -0.00004 0.10699 0.16569 94 2PY 0.03997 0.00000 -0.00002 0.03091 -0.07110 95 2PZ -0.00002 0.07273 0.16832 0.00007 0.00000 96 3S 0.28962 0.00005 -0.00016 0.43844 -0.10988 97 3PX 0.24416 0.00002 0.00016 -0.42669 -0.66368 98 3PY -0.14753 0.00001 0.00006 -0.09410 0.27348 99 3PZ 0.00007 -0.30121 -0.67084 -0.00027 0.00000 100 4S -0.31838 -0.00007 0.00023 -0.65670 0.22733 101 4PX -0.26888 -0.00003 -0.00022 0.55254 0.87165 102 4PY 0.10274 -0.00003 0.00004 -0.19368 -0.21660 103 4PZ -0.00007 0.46594 0.84992 0.00033 0.00000 104 5D 0 -0.01930 -0.00001 0.00002 -0.06225 0.02517 105 5D+1 0.00001 -0.01795 -0.00933 -0.00001 -0.00001 106 5D-1 0.00001 -0.13075 -0.12711 -0.00004 0.00000 107 5D+2 -0.02317 -0.00001 0.00004 -0.13184 -0.00292 108 5D-2 0.12037 0.00002 0.00002 -0.05064 -0.12378 109 7 Br 1S 0.02449 0.00000 0.00000 -0.00380 -0.00551 110 2S 0.19725 -0.00001 0.00003 -0.09689 -0.09658 111 3PX -0.04989 0.00004 -0.00010 0.25659 0.19345 112 3PY 0.25506 0.00000 -0.00007 0.17136 -0.10720 113 3PZ 0.00003 0.22515 0.34315 0.00016 -0.00001 114 4PX 0.16039 -0.00005 0.00006 -0.16148 -0.11749 115 4PY -0.24683 0.00002 0.00009 -0.23448 0.09907 116 4PZ -0.00001 -0.25581 -0.32488 -0.00015 0.00000 117 8 Br 1S -0.02449 0.00000 0.00000 0.00380 -0.00551 118 2S -0.19725 -0.00003 -0.00003 0.09688 -0.09657 119 3PX -0.04981 -0.00005 -0.00010 0.25660 -0.19350 120 3PY 0.25499 0.00003 -0.00007 0.17137 0.10716 121 3PZ 0.00004 -0.22514 0.34315 0.00014 0.00000 122 4PX 0.16026 0.00007 0.00007 -0.16150 0.11752 123 4PY -0.24673 -0.00004 0.00009 -0.23451 -0.09902 124 4PZ -0.00003 0.25580 -0.32487 -0.00013 0.00000 86 87 88 89 90 V V V V V Eigenvalues -- 0.52523 0.53268 0.53314 0.53585 0.54344 1 1 Al 1S 0.00158 0.00000 0.00000 0.00161 -0.00158 2 2S 0.01190 -0.00005 0.00000 -0.03931 -0.03977 3 2PX 0.02202 0.00000 0.00001 0.00440 0.00552 4 2PY 0.00208 0.00001 0.00000 0.00559 -0.00455 5 2PZ 0.00000 -0.00780 -0.00190 0.00001 -0.00001 6 3S 0.12291 -0.00021 0.00003 -0.14594 -0.26657 7 3PX -0.14395 0.00003 -0.00005 -0.00232 -0.00978 8 3PY -0.07462 0.00007 -0.00003 0.05025 -0.03751 9 3PZ -0.00006 -0.10327 0.01815 0.00026 0.00024 10 4S -0.16343 -0.00012 -0.00003 -0.04261 0.27791 11 4PX -0.01720 0.00003 -0.00001 0.05355 -0.34370 12 4PY -0.30854 0.00046 -0.00008 0.35970 -0.30700 13 4PZ 0.00003 -0.08778 -0.33518 0.00027 0.00024 14 5D 0 0.17882 -0.00081 0.00004 -0.54071 -0.32972 15 5D+1 -0.00005 -0.43696 0.04189 0.00049 -0.00007 16 5D-1 -0.00004 -0.04956 0.13230 0.00006 -0.00004 17 5D+2 0.29976 0.00016 0.00008 0.11880 -0.06697 18 5D-2 0.04097 -0.00001 0.00001 -0.03430 0.16433 19 2 Al 1S 0.00159 0.00000 0.00000 -0.00161 0.00158 20 2S 0.01189 0.00005 0.00000 0.03931 0.03977 21 2PX -0.02202 0.00001 -0.00001 0.00439 0.00553 22 2PY -0.00209 0.00001 0.00000 0.00558 -0.00456 23 2PZ 0.00000 -0.00781 0.00186 0.00001 -0.00001 24 3S 0.12291 0.00020 0.00004 0.14596 0.26660 25 3PX 0.14395 0.00000 0.00005 -0.00228 -0.00976 26 3PY 0.07460 0.00006 0.00003 0.05026 -0.03751 27 3PZ 0.00002 -0.10319 -0.01838 0.00024 0.00023 28 4S -0.16353 0.00013 -0.00003 0.04262 -0.27785 29 4PX 0.01709 0.00004 0.00000 0.05350 -0.34369 30 4PY 0.30832 0.00043 0.00006 0.35982 -0.30706 31 4PZ -0.00007 -0.08888 0.33496 0.00025 0.00020 32 5D 0 0.17860 0.00081 0.00005 0.54077 0.32973 33 5D+1 -0.00005 0.43680 0.04348 -0.00048 0.00008 34 5D-1 -0.00005 0.04916 0.13251 -0.00006 0.00003 35 5D+2 0.29977 -0.00018 0.00009 -0.11869 0.06697 36 5D-2 0.04099 -0.00001 0.00001 0.03434 -0.16431 37 3 Cl 1S 0.00798 0.01589 0.00002 -0.00004 -0.00003 38 2S 0.00480 -0.03659 -0.00006 0.00006 0.00002 39 2PX -0.00003 0.00011 -0.02029 0.05649 -0.02885 40 2PY -0.00002 -0.00028 0.12540 -0.06984 0.10064 41 2PZ 0.01525 -0.13682 -0.00021 0.00021 0.00007 42 3S 0.23093 0.30081 0.00036 -0.00081 -0.00083 43 3PX 0.00011 -0.00050 0.09505 -0.26217 0.10114 44 3PY 0.00008 0.00112 -0.50613 0.27998 -0.42236 45 3PZ -0.03867 0.52883 0.00080 -0.00082 -0.00032 46 4S -0.41762 -0.30077 -0.00030 0.00103 0.00124 47 4PX -0.00017 0.00118 -0.24888 0.54819 -0.07501 48 4PY -0.00008 -0.00136 0.60214 -0.37409 0.62118 49 4PZ -0.13870 -0.50455 -0.00071 0.00090 0.00060 50 5D 0 0.05907 0.03909 0.00004 -0.00005 -0.00011 51 5D+1 0.00002 -0.00034 0.06417 -0.16281 -0.02949 52 5D-1 0.00000 0.00018 -0.08003 0.05142 -0.14820 53 5D+2 0.08536 -0.04866 -0.00009 0.00000 -0.00012 54 5D-2 0.07112 -0.08727 -0.00018 0.00008 -0.00011 55 4 Cl 1S 0.00798 -0.01589 -0.00001 0.00004 0.00004 56 2S 0.00481 0.03659 0.00006 -0.00006 -0.00002 57 2PX 0.00000 0.00005 0.02029 0.05648 -0.02886 58 2PY 0.00005 0.00014 -0.12540 -0.06985 0.10065 59 2PZ -0.01526 -0.13682 -0.00023 0.00020 0.00007 60 3S 0.23079 -0.30082 -0.00019 0.00089 0.00088 61 3PX 0.00000 -0.00023 -0.09505 -0.26214 0.10118 62 3PY -0.00022 -0.00059 0.50612 0.27999 -0.42237 63 3PZ 0.03873 0.52883 0.00085 -0.00079 -0.00032 64 4S -0.41742 0.30081 0.00001 -0.00120 -0.00133 65 4PX -0.00006 0.00041 0.24888 0.54814 -0.07508 66 4PY 0.00028 0.00069 -0.60213 -0.37411 0.62119 67 4PZ 0.13861 -0.50457 -0.00067 0.00093 0.00061 68 5D 0 0.05905 -0.03909 -0.00001 0.00009 0.00010 69 5D+1 -0.00006 0.00012 0.06417 0.16281 0.02949 70 5D-1 0.00004 0.00011 -0.08002 -0.05141 0.14820 71 5D+2 0.08535 0.04865 0.00015 0.00002 0.00010 72 5D-2 0.07111 0.08727 0.00021 -0.00001 0.00013 73 5 Cl 1S -0.01717 0.00001 0.00000 0.01008 -0.01118 74 2S 0.00480 0.00000 0.00000 -0.00270 0.01746 75 2PX 0.06997 -0.00003 0.00002 -0.04465 0.10357 76 2PY 0.04552 -0.00007 0.00000 -0.04345 -0.08312 77 2PZ -0.00005 0.00676 0.16089 -0.00001 0.00001 78 3S -0.44043 0.00034 -0.00013 0.25909 -0.24141 79 3PX -0.27194 0.00011 -0.00007 0.17538 -0.41154 80 3PY -0.16149 0.00025 -0.00001 0.16525 0.32471 81 3PZ 0.00018 -0.03293 -0.63734 0.00004 -0.00002 82 4S 0.80850 -0.00066 0.00023 -0.51581 0.34907 83 4PX 0.27862 -0.00010 0.00008 -0.18376 0.51207 84 4PY -0.07892 -0.00012 -0.00006 -0.06898 -0.32196 85 4PZ -0.00022 0.08545 0.77738 -0.00013 -0.00002 86 5D 0 0.06107 -0.00009 0.00002 -0.06289 -0.02906 87 5D+1 -0.00002 -0.04419 0.02848 0.00007 0.00003 88 5D-1 -0.00001 0.06183 0.01725 -0.00008 -0.00001 89 5D+2 0.09069 -0.00001 0.00003 -0.00160 -0.02471 90 5D-2 -0.02232 -0.00001 0.00000 -0.01228 0.01452 91 6 Cl 1S -0.01717 -0.00001 0.00000 -0.01009 0.01119 92 2S 0.00480 0.00000 0.00000 0.00270 -0.01747 93 2PX -0.06996 -0.00003 -0.00001 -0.04467 0.10357 94 2PY -0.04550 -0.00007 -0.00001 -0.04348 -0.08311 95 2PZ 0.00004 0.00730 -0.16086 -0.00001 0.00001 96 3S -0.44023 -0.00030 -0.00011 -0.25918 0.24149 97 3PX 0.27190 0.00011 0.00006 0.17547 -0.41154 98 3PY 0.16145 0.00025 0.00002 0.16537 0.32467 99 3PZ -0.00017 -0.03509 0.63719 0.00005 -0.00004 100 4S 0.80815 0.00060 0.00020 0.51600 -0.34920 101 4PX -0.27862 -0.00010 -0.00006 -0.18385 0.51205 102 4PY 0.07891 -0.00013 0.00005 -0.06905 -0.32195 103 4PZ 0.00022 0.08808 -0.77706 -0.00014 0.00000 104 5D 0 0.06104 0.00008 0.00002 0.06291 0.02905 105 5D+1 -0.00001 0.04410 0.02862 -0.00006 -0.00002 106 5D-1 -0.00001 -0.06189 0.01704 0.00008 0.00000 107 5D+2 0.09068 0.00000 0.00003 0.00162 0.02470 108 5D-2 -0.02229 0.00002 -0.00001 0.01225 -0.01451 109 7 Br 1S -0.00151 0.00000 0.00000 0.00351 -0.00534 110 2S -0.02501 -0.00007 0.00000 -0.03906 -0.01378 111 3PX -0.26020 0.00031 -0.00007 0.19942 0.25464 112 3PY -0.59765 -0.00035 -0.00017 -0.32561 0.16392 113 3PZ 0.00003 -0.49057 -0.19941 0.00059 -0.00002 114 4PX 0.28868 -0.00029 0.00008 -0.17679 -0.24936 115 4PY 0.59797 0.00023 0.00017 0.23279 -0.09990 116 4PZ -0.00002 0.58671 0.15208 -0.00074 -0.00003 117 8 Br 1S -0.00151 0.00000 0.00000 -0.00352 0.00534 118 2S -0.02504 0.00007 0.00000 0.03904 0.01377 119 3PX 0.26017 0.00029 0.00008 0.19952 0.25469 120 3PY 0.59780 -0.00038 0.00017 -0.32534 0.16388 121 3PZ -0.00004 -0.49125 0.19765 0.00058 -0.00003 122 4PX -0.28866 -0.00027 -0.00009 -0.17693 -0.24941 123 4PY -0.59807 0.00026 -0.00018 0.23251 -0.09986 124 4PZ 0.00004 0.58724 -0.15001 -0.00073 -0.00002 91 92 93 94 95 V V V V V Eigenvalues -- 0.55200 0.55377 0.58853 0.61792 0.61941 1 1 Al 1S 0.00000 0.00000 0.00000 0.00091 0.00000 2 2S 0.00002 0.00001 0.00000 0.00280 0.00001 3 2PX 0.00000 -0.00001 0.00000 -0.01021 0.00000 4 2PY 0.00000 0.00000 0.00000 0.01926 0.00000 5 2PZ -0.01973 0.00397 -0.00170 0.00000 -0.01032 6 3S 0.00012 -0.00001 0.00001 0.03022 0.00010 7 3PX 0.00000 0.00007 0.00000 -0.08437 -0.00001 8 3PY 0.00001 0.00002 0.00001 -0.03956 -0.00001 9 3PZ 0.34116 -0.23903 -0.09052 0.00001 0.08742 10 4S 0.00012 0.00006 0.00015 -0.44973 -0.00033 11 4PX 0.00003 -0.00006 -0.00002 -0.15917 0.00047 12 4PY -0.00005 0.00007 0.00011 -0.97964 0.00051 13 4PZ 0.22140 -0.38140 -1.03230 -0.00041 -0.92007 14 5D 0 0.00042 -0.00006 -0.00002 0.10485 -0.00007 15 5D+1 -0.25429 -0.21107 0.02703 0.00006 0.23167 16 5D-1 -0.07570 -0.03694 0.05417 0.00003 0.11626 17 5D+2 0.00002 -0.00004 -0.00002 0.30907 -0.00012 18 5D-2 -0.00006 -0.00003 0.00000 -0.22691 0.00003 19 2 Al 1S 0.00000 0.00000 0.00000 0.00092 0.00000 20 2S -0.00002 0.00001 0.00000 0.00286 -0.00001 21 2PX 0.00000 0.00001 0.00000 0.01021 -0.00001 22 2PY 0.00000 0.00000 0.00000 -0.01925 0.00001 23 2PZ -0.01973 -0.00395 0.00169 0.00000 -0.01032 24 3S -0.00011 0.00000 0.00002 0.03065 -0.00012 25 3PX 0.00001 -0.00006 -0.00001 0.08440 -0.00005 26 3PY 0.00002 -0.00002 -0.00001 0.03965 -0.00002 27 3PZ 0.34135 0.23877 0.09054 0.00004 0.08743 28 4S -0.00019 0.00001 0.00003 -0.45193 0.00062 29 4PX -0.00001 0.00002 -0.00004 0.15774 0.00040 30 4PY -0.00002 -0.00006 -0.00012 0.97924 -0.00006 31 4PZ 0.22154 0.38129 1.03231 -0.00014 -0.92007 32 5D 0 -0.00040 -0.00002 -0.00002 0.10494 0.00001 33 5D+1 0.25411 -0.21129 0.02700 -0.00007 -0.23168 34 5D-1 0.07560 -0.03700 0.05420 -0.00004 -0.11626 35 5D+2 0.00001 -0.00005 -0.00002 0.30900 -0.00007 36 5D-2 0.00007 -0.00003 0.00000 -0.22692 0.00011 37 3 Cl 1S -0.04569 0.00002 0.00000 0.00453 0.01826 38 2S 0.02268 -0.00001 0.00000 0.00219 0.00886 39 2PX -0.00009 -0.19994 -0.04822 -0.00001 -0.00002 40 2PY -0.00009 -0.05016 -0.04987 0.00000 0.00000 41 2PZ 0.06223 -0.00002 0.00001 -0.01681 0.08660 42 3S -1.15048 0.00039 0.00003 0.12878 0.51991 43 3PX 0.00039 0.81221 0.22331 0.00004 0.00006 44 3PY 0.00039 0.20204 0.21168 -0.00001 0.00000 45 3PZ -0.30447 0.00011 -0.00003 0.07607 -0.34749 46 4S 1.75417 -0.00059 -0.00004 -0.32013 -1.22849 47 4PX -0.00063 -1.11957 -0.62070 -0.00023 -0.00001 48 4PY -0.00058 -0.28440 -0.39540 -0.00009 0.00003 49 4PZ 0.75447 -0.00024 0.00006 -0.20629 0.36577 50 5D 0 -0.19060 0.00005 -0.00001 0.04228 -0.13035 51 5D+1 0.00008 0.02276 0.06567 0.00001 -0.00002 52 5D-1 0.00012 -0.02605 0.02428 0.00005 -0.00001 53 5D+2 -0.18174 0.00005 0.00000 0.04389 0.15070 54 5D-2 -0.18606 0.00006 0.00000 -0.03409 0.12612 55 4 Cl 1S 0.04569 -0.00002 0.00000 0.00452 -0.01826 56 2S -0.02268 0.00000 0.00000 0.00219 -0.00886 57 2PX 0.00005 0.19994 0.04822 0.00001 -0.00001 58 2PY -0.00001 0.05017 0.04988 0.00000 0.00000 59 2PZ 0.06223 -0.00002 0.00000 0.01686 0.08659 60 3S 1.15047 -0.00043 0.00006 0.12847 -0.51996 61 3PX -0.00018 -0.81223 -0.22331 -0.00004 0.00003 62 3PY 0.00003 -0.20205 -0.21169 0.00001 0.00000 63 3PZ -0.30448 0.00010 0.00002 -0.07628 -0.34744 64 4S -1.75412 0.00066 -0.00010 -0.31939 1.22862 65 4PX 0.00009 1.11960 0.62068 -0.00004 0.00004 66 4PY -0.00007 0.28441 0.39540 -0.00007 0.00000 67 4PZ 0.75448 -0.00033 -0.00003 0.20651 0.36565 68 5D 0 0.19060 -0.00010 0.00000 0.04236 0.13033 69 5D+1 -0.00011 0.02277 0.06567 -0.00002 0.00002 70 5D-1 -0.00005 -0.02605 0.02428 0.00001 -0.00001 71 5D+2 0.18175 -0.00009 -0.00001 0.04381 -0.15072 72 5D-2 0.18606 -0.00009 0.00001 -0.03417 -0.12611 73 5 Cl 1S 0.00000 0.00000 0.00000 -0.02212 0.00001 74 2S -0.00001 0.00000 0.00000 -0.00618 0.00000 75 2PX -0.00005 0.00001 0.00000 0.01134 -0.00003 76 2PY 0.00007 -0.00001 -0.00001 0.09532 -0.00004 77 2PZ 0.03110 -0.01034 0.07916 0.00004 0.08981 78 3S 0.00000 0.00009 0.00011 -0.61119 0.00022 79 3PX 0.00019 -0.00004 0.00000 -0.05301 0.00011 80 3PY -0.00025 0.00002 0.00003 -0.35872 0.00017 81 3PZ -0.12085 0.03318 -0.32897 -0.00015 -0.37036 82 4S 0.00005 -0.00017 -0.00021 1.40132 -0.00051 83 4PX -0.00024 0.00007 0.00001 0.09137 -0.00018 84 4PY 0.00020 0.00003 0.00002 0.05194 -0.00007 85 4PZ 0.09271 0.05000 0.56034 0.00022 0.58485 86 5D 0 0.00005 -0.00001 0.00000 0.03617 -0.00003 87 5D+1 0.02015 -0.05652 -0.03252 0.00001 0.03175 88 5D-1 0.00268 0.06026 0.07371 0.00001 0.02634 89 5D+2 0.00003 -0.00001 -0.00002 0.17855 -0.00006 90 5D-2 -0.00002 0.00002 0.00000 0.07452 -0.00003 91 6 Cl 1S 0.00000 0.00000 0.00000 -0.02213 0.00000 92 2S 0.00001 0.00000 0.00000 -0.00618 0.00000 93 2PX -0.00005 0.00000 0.00001 -0.01126 -0.00002 94 2PY 0.00006 0.00000 0.00001 -0.09529 0.00002 95 2PZ 0.03117 0.01030 -0.07916 0.00002 0.08981 96 3S -0.00006 0.00007 0.00007 -0.61148 0.00013 97 3PX 0.00019 0.00001 -0.00002 0.05271 0.00008 98 3PY -0.00023 -0.00002 -0.00004 0.35859 -0.00006 99 3PZ -0.12114 -0.03301 0.32898 -0.00008 -0.37036 100 4S 0.00006 -0.00012 -0.00015 1.40183 -0.00032 101 4PX -0.00023 -0.00003 0.00003 -0.09088 -0.00014 102 4PY 0.00021 -0.00002 0.00001 -0.05168 -0.00002 103 4PZ 0.09300 -0.05017 -0.56035 0.00013 0.58485 104 5D 0 -0.00004 -0.00001 0.00000 0.03617 0.00001 105 5D+1 -0.02021 -0.05651 -0.03253 -0.00001 -0.03175 106 5D-1 -0.00263 0.06026 0.07370 -0.00001 -0.02635 107 5D+2 -0.00002 -0.00001 -0.00001 0.17855 -0.00005 108 5D-2 0.00001 0.00002 0.00000 0.07453 -0.00002 109 7 Br 1S 0.00000 0.00000 0.00000 -0.01632 0.00001 110 2S 0.00003 0.00001 0.00001 -0.12470 0.00005 111 3PX -0.00029 0.00004 -0.00004 -0.10180 0.00026 112 3PY -0.00009 0.00005 -0.00005 0.60680 -0.00009 113 3PZ -0.24682 -0.25875 0.79102 -0.00011 -0.58132 114 4PX 0.00030 -0.00006 0.00005 -0.01698 -0.00028 115 4PY 0.00011 -0.00005 0.00006 -0.72120 0.00006 116 4PZ 0.21999 0.18351 -1.04215 0.00014 0.78974 117 8 Br 1S 0.00000 0.00000 0.00000 -0.01633 0.00000 118 2S -0.00004 0.00001 0.00001 -0.12474 0.00003 119 3PX -0.00027 -0.00003 0.00003 0.10154 0.00018 120 3PY -0.00003 -0.00005 0.00004 -0.60701 0.00027 121 3PZ -0.24669 0.25894 -0.79103 -0.00024 -0.58131 122 4PX 0.00027 0.00005 -0.00004 0.01741 -0.00027 123 4PY 0.00005 0.00004 -0.00006 0.72146 -0.00036 124 4PZ 0.21989 -0.18371 1.04215 0.00034 0.78973 96 97 98 99 100 V V V V V Eigenvalues -- 0.63476 0.63954 0.64568 0.64677 0.67047 1 1 Al 1S 0.00069 0.00454 -0.00395 0.00755 -0.00923 2 2S 0.02311 0.02936 0.01159 0.08159 0.03985 3 2PX -0.00375 -0.03465 0.00956 0.02352 -0.02481 4 2PY 0.04540 0.00606 -0.03074 -0.01648 0.00775 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.15040 0.29170 -0.11930 0.64418 -0.19249 7 3PX 0.02861 -0.04892 0.09555 -0.04051 0.42115 8 3PY 0.09220 -0.07820 -0.03485 -0.01190 0.23675 9 3PZ 0.00003 -0.00002 -0.00002 0.00004 0.00000 10 4S 0.10318 -1.49222 -0.53272 -2.71756 -0.06163 11 4PX 0.39006 1.23343 -0.39445 1.84673 0.01619 12 4PY 0.39968 0.14174 -0.67947 1.28491 0.30628 13 4PZ 0.00011 0.00017 -0.00009 0.00014 -0.00002 14 5D 0 -0.00280 0.07557 0.22147 0.03576 0.16349 15 5D+1 -0.00001 -0.00009 0.00002 -0.00004 0.00004 16 5D-1 -0.00001 -0.00004 0.00000 -0.00002 0.00002 17 5D+2 0.21669 -0.15363 -0.10840 -0.16046 0.16194 18 5D-2 -0.02150 -0.29074 0.20148 0.07446 -0.04191 19 2 Al 1S -0.00069 -0.00454 -0.00396 -0.00755 -0.00923 20 2S -0.02308 -0.02936 0.01151 -0.08161 0.03989 21 2PX -0.00376 -0.03465 -0.00955 0.02354 0.02480 22 2PY 0.04542 0.00604 0.03069 -0.01652 -0.00777 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.15049 -0.29160 -0.12004 -0.64401 -0.19221 25 3PX 0.02842 -0.04880 -0.09566 -0.04035 -0.42112 26 3PY 0.09217 -0.07822 0.03475 -0.01195 -0.23677 27 3PZ 0.00002 -0.00001 0.00001 0.00004 0.00000 28 4S -0.10343 1.49228 -0.52908 2.71829 -0.06307 29 4PX 0.39028 1.23329 0.39678 1.84623 -0.01694 30 4PY 0.39990 0.14188 0.68093 1.28441 -0.30647 31 4PZ 0.00009 0.00020 0.00012 0.00016 0.00000 32 5D 0 0.00302 -0.07564 0.22145 -0.03601 0.16345 33 5D+1 0.00001 0.00008 0.00002 0.00004 0.00003 34 5D-1 0.00002 0.00004 0.00000 0.00002 0.00001 35 5D+2 -0.21675 0.15373 -0.10800 0.16074 0.16213 36 5D-2 0.02162 0.29058 0.20146 -0.07477 -0.04188 37 3 Cl 1S -0.00001 0.00000 -0.00903 0.00000 -0.03251 38 2S 0.00001 -0.00001 0.01563 -0.00001 0.02499 39 2PX 0.01697 -0.10491 0.00001 0.06946 -0.00002 40 2PY 0.07413 0.00439 -0.00006 -0.03802 -0.00003 41 2PZ 0.00003 -0.00004 0.02202 -0.00002 0.08325 42 3S -0.00031 -0.00002 -0.18957 -0.00002 -0.78867 43 3PX -0.06717 0.42363 -0.00004 -0.30443 0.00011 44 3PY -0.29251 -0.02662 0.00025 0.15788 0.00011 45 3PZ -0.00012 0.00018 -0.09113 0.00010 -0.36276 46 4S 0.00042 0.00020 0.08898 0.00022 1.19346 47 4PX 0.07475 -0.36590 0.00029 0.80785 -0.00025 48 4PY 0.28194 0.20023 -0.00026 -0.17556 -0.00022 49 4PZ 0.00018 -0.00020 0.07843 -0.00011 0.69795 50 5D 0 -0.00003 0.00003 -0.05323 0.00005 -0.19952 51 5D+1 0.01459 -0.04624 -0.00005 -0.06790 0.00003 52 5D-1 0.11717 -0.05208 -0.00005 0.01439 0.00005 53 5D+2 0.00000 -0.00005 0.10310 -0.00008 -0.10977 54 5D-2 -0.00002 -0.00001 -0.11469 0.00004 0.05577 55 4 Cl 1S 0.00000 0.00001 -0.00903 0.00002 -0.03251 56 2S 0.00001 0.00000 0.01563 -0.00001 0.02499 57 2PX 0.01697 -0.10491 0.00001 0.06946 -0.00003 58 2PY 0.07413 0.00439 -0.00006 -0.03802 -0.00003 59 2PZ -0.00002 -0.00002 -0.02202 0.00001 -0.08325 60 3S -0.00003 0.00018 -0.18956 0.00042 -0.78867 61 3PX -0.06714 0.42360 -0.00006 -0.30443 0.00013 62 3PY -0.29249 -0.02664 0.00022 0.15788 0.00013 63 3PZ 0.00008 0.00009 0.09114 -0.00004 0.36275 64 4S -0.00007 -0.00040 0.08895 -0.00068 1.19346 65 4PX 0.07472 -0.36585 0.00040 0.80785 -0.00026 66 4PY 0.28191 0.20026 -0.00023 -0.17556 -0.00022 67 4PZ -0.00009 -0.00005 -0.07844 0.00011 -0.69794 68 5D 0 -0.00004 0.00002 -0.05323 0.00005 -0.19951 69 5D+1 -0.01459 0.04624 0.00008 0.06791 -0.00001 70 5D-1 -0.11717 0.05208 0.00002 -0.01439 0.00000 71 5D+2 0.00007 0.00002 0.10310 -0.00003 -0.10978 72 5D-2 0.00000 0.00004 -0.11469 0.00011 0.05576 73 5 Cl 1S 0.03878 -0.01196 -0.03105 0.00774 0.02642 74 2S -0.04166 0.00776 0.02084 0.00230 -0.03342 75 2PX 0.02421 -0.09648 0.05737 -0.05338 0.04705 76 2PY 0.12981 -0.01843 -0.04815 -0.06154 0.11614 77 2PZ 0.00000 -0.00002 0.00000 -0.00001 0.00001 78 3S 0.89967 -0.29465 -0.76186 0.21449 0.59668 79 3PX -0.09471 0.39298 -0.22974 0.23293 -0.18568 80 3PY -0.53582 0.08159 0.20791 0.24107 -0.47373 81 3PZ 0.00001 0.00007 -0.00001 0.00004 -0.00003 82 4S -1.30806 0.52717 1.36613 -0.48635 -0.81648 83 4PX 0.07860 -0.60570 0.29044 -0.49703 0.18682 84 4PY 0.76112 -0.19471 -0.44572 -0.20139 0.60199 85 4PZ -0.00003 -0.00011 0.00002 -0.00007 0.00003 86 5D 0 -0.03876 -0.01059 0.04639 -0.04648 0.01718 87 5D+1 0.00000 -0.00001 0.00000 -0.00001 0.00000 88 5D-1 -0.00001 0.00000 0.00000 -0.00001 -0.00002 89 5D+2 -0.03065 0.04551 0.02688 -0.07257 -0.01697 90 5D-2 -0.02046 0.05943 -0.05806 -0.11302 -0.07452 91 6 Cl 1S -0.03879 0.01196 -0.03103 -0.00771 0.02643 92 2S 0.04166 -0.00777 0.02080 -0.00233 -0.03343 93 2PX 0.02414 -0.09645 -0.05749 -0.05330 -0.04703 94 2PY 0.12982 -0.01849 0.04795 -0.06164 -0.11621 95 2PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00001 96 3S -0.89987 0.29475 -0.76145 -0.21359 0.59673 97 3PX -0.09443 0.39285 0.23027 0.23259 0.18558 98 3PY -0.53583 0.08181 -0.20711 0.24151 0.47400 99 3PZ 0.00001 0.00008 0.00002 0.00004 0.00002 100 4S 1.30846 -0.52725 1.36581 0.48482 -0.81634 101 4PX 0.07826 -0.60553 -0.29138 -0.49663 -0.18658 102 4PY 0.76121 -0.19494 0.44481 -0.20210 -0.60219 103 4PZ -0.00002 -0.00013 -0.00003 -0.00007 -0.00003 104 5D 0 0.03879 0.01059 0.04643 0.04644 0.01717 105 5D+1 0.00000 0.00001 -0.00001 0.00001 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00001 -0.00002 107 5D+2 0.03063 -0.04544 0.02696 0.07256 -0.01692 108 5D-2 0.02040 -0.05938 -0.05796 0.11314 -0.07459 109 7 Br 1S 0.01125 0.01855 0.01986 -0.02563 0.00631 110 2S 0.07159 0.14121 0.10004 -0.19373 0.06132 111 3PX 0.40242 0.61730 0.65291 0.14620 0.15516 112 3PY 0.09211 -0.08375 0.00617 0.73291 -0.02889 113 3PZ 0.00004 0.00011 0.00006 0.00008 0.00000 114 4PX -0.47156 -0.68985 -0.68876 -0.46357 -0.11398 115 4PY -0.24876 -0.00663 -0.22747 -0.94838 0.11047 116 4PZ -0.00007 -0.00015 -0.00008 -0.00012 0.00000 117 8 Br 1S -0.01123 -0.01856 0.01989 0.02560 0.00631 118 2S -0.07148 -0.14131 0.10025 0.19357 0.06129 119 3PX 0.40187 0.61762 -0.65270 0.14712 -0.15527 120 3PY 0.09217 -0.08402 -0.00522 0.73269 0.02889 121 3PZ 0.00005 0.00009 -0.00004 0.00007 -0.00001 122 4PX -0.47104 -0.69014 0.68821 -0.46449 0.11418 123 4PY -0.24871 -0.00640 0.22631 -0.94838 -0.11040 124 4PZ -0.00008 -0.00012 0.00005 -0.00011 0.00001 101 102 103 104 105 V V V V V Eigenvalues -- 0.68884 0.74317 0.79833 0.80541 0.81851 1 1 Al 1S -0.00781 -0.00188 0.00000 0.00000 0.00000 2 2S -0.10946 0.04696 -0.00001 0.00000 0.00000 3 2PX -0.02843 0.00284 0.00000 0.00000 0.00000 4 2PY -0.01940 -0.01059 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00334 0.01138 0.01942 6 3S -0.71311 0.06517 -0.00005 -0.00002 0.00003 7 3PX 0.04831 0.01895 -0.00001 0.00001 0.00001 8 3PY 0.15167 -0.01988 -0.00001 -0.00002 0.00001 9 3PZ -0.00006 0.00002 -0.04624 -0.06237 -0.01930 10 4S 4.27829 -1.44350 0.00022 0.00011 -0.00010 11 4PX -1.97402 1.02880 -0.00012 -0.00007 0.00006 12 4PY -0.01372 -0.11263 -0.00001 0.00011 0.00006 13 4PZ 0.00007 -0.00004 0.17268 -0.08493 -0.30040 14 5D 0 -0.01716 -0.16010 -0.00005 0.00000 0.00004 15 5D+1 -0.00001 0.00000 -0.09294 -0.07901 -0.02133 16 5D-1 0.00000 0.00001 0.01798 0.10349 0.11642 17 5D+2 -0.20702 -0.03585 0.00000 -0.00002 -0.00001 18 5D-2 0.04771 -0.15724 0.00002 0.00002 -0.00001 19 2 Al 1S 0.00782 -0.00188 0.00000 0.00000 0.00000 20 2S 0.10943 0.04698 0.00001 0.00000 0.00000 21 2PX -0.02844 -0.00285 0.00000 0.00000 0.00000 22 2PY -0.01940 0.01060 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 -0.00334 -0.01138 0.01942 24 3S 0.71319 0.06536 0.00006 -0.00001 -0.00004 25 3PX 0.04849 -0.01893 0.00000 -0.00001 0.00001 26 3PY 0.15175 0.01989 0.00000 0.00001 0.00001 27 3PZ -0.00004 -0.00002 -0.04622 0.06237 -0.01930 28 4S -4.27777 -1.44463 -0.00025 0.00009 0.00011 29 4PX -1.97387 -1.02926 -0.00014 0.00005 0.00008 30 4PY -0.01400 0.11269 0.00000 -0.00011 0.00008 31 4PZ 0.00005 0.00001 0.17273 0.08493 -0.30038 32 5D 0 0.01710 -0.16006 0.00004 0.00000 -0.00003 33 5D+1 0.00001 0.00000 0.09292 -0.07905 0.02133 34 5D-1 -0.00001 0.00000 -0.01794 0.10349 -0.11641 35 5D+2 0.20696 -0.03576 -0.00001 -0.00001 0.00000 36 5D-2 -0.04760 -0.15729 -0.00002 0.00001 0.00002 37 3 Cl 1S 0.00002 -0.03558 0.00071 0.00000 0.00240 38 2S -0.00001 -0.01475 -0.00696 0.00000 0.00562 39 2PX -0.10922 -0.00002 0.00000 -0.01889 0.00000 40 2PY -0.08762 -0.00001 0.00000 0.02574 -0.00001 41 2PZ -0.00002 -0.01726 -0.04706 0.00001 0.05096 42 3S 0.00040 -1.00675 -0.00459 0.00004 0.08361 43 3PX 0.48336 0.00007 0.00001 0.08095 0.00000 44 3PY 0.38828 0.00003 0.00000 -0.10443 0.00002 45 3PZ 0.00010 0.03812 0.19065 -0.00002 -0.20965 46 4S -0.00072 2.40319 0.11605 -0.00010 -0.29214 47 4PX -1.17152 -0.00013 -0.00004 -0.14319 0.00001 48 4PY -0.93208 -0.00012 -0.00003 0.12481 -0.00003 49 4PZ -0.00025 0.46583 -0.23045 0.00001 0.26547 50 5D 0 0.00008 -0.16059 -0.40330 0.00005 0.43983 51 5D+1 0.12224 0.00000 0.00001 -0.24658 0.00007 52 5D-1 0.14609 0.00006 0.00003 0.60253 -0.00005 53 5D+2 0.00004 -0.09477 -0.18587 0.00014 -0.47533 54 5D-2 0.00002 -0.30106 0.44765 -0.00006 0.17935 55 4 Cl 1S 0.00001 -0.03558 -0.00071 0.00000 -0.00240 56 2S 0.00000 -0.01475 0.00696 0.00000 -0.00562 57 2PX -0.10922 -0.00001 0.00000 0.01889 0.00000 58 2PY -0.08762 -0.00001 0.00000 -0.02574 -0.00001 59 2PZ 0.00000 0.01726 -0.04706 0.00000 0.05096 60 3S 0.00019 -1.00678 0.00459 0.00005 -0.08360 61 3PX 0.48336 0.00003 0.00000 -0.08094 -0.00001 62 3PY 0.38828 0.00003 0.00002 0.10443 0.00003 63 3PZ -0.00003 -0.03812 0.19064 -0.00001 -0.20965 64 4S -0.00034 2.40323 -0.11604 -0.00011 0.29210 65 4PX -1.17152 -0.00009 -0.00001 0.14318 0.00002 66 4PY -0.93208 -0.00012 -0.00004 -0.12480 -0.00005 67 4PZ 0.00013 -0.46583 -0.23044 0.00003 0.26547 68 5D 0 0.00006 -0.16061 0.40330 -0.00003 -0.43984 69 5D+1 -0.12225 -0.00001 0.00000 -0.24658 -0.00004 70 5D-1 -0.14610 -0.00002 0.00008 0.60252 0.00011 71 5D+2 0.00004 -0.09477 0.18585 0.00002 0.47533 72 5D-2 0.00006 -0.30107 -0.44765 -0.00005 -0.17932 73 5 Cl 1S 0.02791 -0.02415 0.00000 0.00000 0.00000 74 2S 0.00797 0.01108 0.00000 0.00000 0.00000 75 2PX 0.05042 -0.06200 0.00000 0.00000 0.00000 76 2PY -0.05700 -0.02268 0.00000 -0.00001 0.00000 77 2PZ -0.00001 0.00000 0.00406 0.02105 0.03043 78 3S 0.77443 -0.61222 0.00002 0.00006 0.00001 79 3PX -0.22684 0.26952 -0.00002 -0.00001 0.00001 80 3PY 0.20482 0.10973 0.00002 0.00002 0.00000 81 3PZ 0.00002 0.00000 -0.00908 -0.08314 -0.12632 82 4S -1.81942 1.11259 -0.00006 -0.00015 -0.00003 83 4PX 0.59913 -0.54547 0.00004 0.00002 -0.00002 84 4PY 0.22262 -0.33248 0.00000 0.00000 0.00000 85 4PZ -0.00002 0.00001 -0.03544 0.10268 0.19856 86 5D 0 -0.04523 0.04870 -0.00003 -0.00001 0.00001 87 5D+1 0.00000 0.00000 -0.12680 -0.07228 -0.01350 88 5D-1 0.00002 0.00000 -0.25041 -0.22629 -0.09995 89 5D+2 -0.13546 0.03496 -0.00001 -0.00004 0.00000 90 5D-2 0.17379 -0.13909 0.00000 0.00001 0.00003 91 6 Cl 1S -0.02790 -0.02416 0.00000 0.00000 0.00000 92 2S -0.00796 0.01108 0.00000 0.00000 0.00000 93 2PX 0.05042 0.06201 0.00000 0.00000 -0.00001 94 2PY -0.05696 0.02267 0.00000 0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00405 -0.02106 0.03043 96 3S -0.77432 -0.61255 -0.00004 0.00007 -0.00002 97 3PX -0.22686 -0.26957 -0.00002 0.00000 0.00002 98 3PY 0.20464 -0.10971 0.00001 -0.00002 0.00000 99 3PZ 0.00001 -0.00001 -0.00905 0.08316 -0.12631 100 4S 1.81909 1.11331 0.00010 -0.00015 0.00004 101 4PX 0.59904 0.54560 0.00005 -0.00002 -0.00003 102 4PY 0.22277 0.33264 0.00001 0.00000 0.00000 103 4PZ 0.00000 0.00001 -0.03547 -0.10270 0.19855 104 5D 0 0.04519 0.04874 0.00004 -0.00002 0.00000 105 5D+1 -0.00001 0.00000 0.12675 -0.07228 0.01349 106 5D-1 -0.00002 0.00000 0.25040 -0.22634 0.09997 107 5D+2 0.13547 0.03505 0.00001 -0.00003 0.00000 108 5D-2 -0.17370 -0.13912 -0.00001 0.00002 -0.00004 109 7 Br 1S 0.01430 -0.00088 0.00000 0.00000 0.00000 110 2S 0.09451 -0.05255 0.00000 0.00003 -0.00001 111 3PX -0.02957 -0.30266 -0.00001 0.00002 0.00001 112 3PY 0.04857 -0.13287 0.00000 -0.00002 0.00002 113 3PZ 0.00002 0.00000 0.07966 0.00363 -0.10672 114 4PX 0.22576 0.45398 0.00003 -0.00002 -0.00003 115 4PY -0.03597 0.23149 0.00000 0.00002 -0.00004 116 4PZ -0.00003 -0.00001 -0.11009 -0.04334 0.20805 117 8 Br 1S -0.01430 -0.00088 0.00000 0.00000 0.00000 118 2S -0.09452 -0.05255 0.00000 0.00003 0.00002 119 3PX -0.02949 0.30271 -0.00001 -0.00002 0.00000 120 3PY 0.04866 0.13293 0.00000 0.00002 0.00002 121 3PZ 0.00003 -0.00001 0.07965 -0.00363 -0.10673 122 4PX 0.22569 -0.45403 0.00002 0.00002 -0.00001 123 4PY -0.03609 -0.23158 0.00000 -0.00002 -0.00003 124 4PZ -0.00004 0.00002 -0.11006 0.04333 0.20806 106 107 108 109 110 V V V V V Eigenvalues -- 0.84457 0.84683 0.84805 0.85501 0.85655 1 1 Al 1S 0.00238 0.00087 -0.00123 0.00000 0.00000 2 2S -0.00174 -0.00492 0.00325 0.00000 0.00000 3 2PX 0.00908 -0.00655 -0.00585 0.00000 0.00000 4 2PY 0.01340 -0.00459 -0.01999 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00444 0.00349 6 3S 0.07029 0.01467 -0.02334 0.00002 0.00001 7 3PX -0.11480 0.03691 0.04567 -0.00001 -0.00001 8 3PY -0.09906 0.04979 0.11548 -0.00001 -0.00002 9 3PZ -0.00002 0.00000 0.00000 -0.05462 -0.04597 10 4S -0.36366 0.13310 0.18721 -0.00006 -0.00003 11 4PX 0.09280 -0.02634 -0.06174 0.00003 -0.00001 12 4PY -0.58826 0.07863 0.17910 0.00000 -0.00008 13 4PZ -0.00004 0.00001 0.00003 0.03847 -0.11832 14 5D 0 0.04991 0.07569 0.02055 -0.00001 0.00000 15 5D+1 -0.00002 0.00000 0.00001 -0.05845 -0.03698 16 5D-1 0.00001 -0.00001 -0.00001 0.00503 0.02838 17 5D+2 -0.11370 0.03434 0.08932 -0.00001 -0.00002 18 5D-2 0.01376 -0.00719 -0.00687 0.00000 0.00000 19 2 Al 1S 0.00238 0.00087 0.00123 0.00000 0.00000 20 2S -0.00174 -0.00492 -0.00326 0.00000 0.00000 21 2PX -0.00907 0.00655 -0.00585 0.00000 0.00000 22 2PY -0.01339 0.00459 -0.02000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00444 -0.00349 24 3S 0.07028 0.01469 0.02338 -0.00002 0.00001 25 3PX 0.11476 -0.03690 0.04572 -0.00001 0.00001 26 3PY 0.09902 -0.04979 0.11553 -0.00001 0.00002 27 3PZ 0.00002 0.00000 0.00000 -0.05457 0.04603 28 4S -0.36358 0.13303 -0.18737 0.00006 -0.00006 29 4PX -0.09278 0.02629 -0.06179 0.00003 -0.00001 30 4PY 0.58821 -0.07868 0.17947 0.00001 0.00008 31 4PZ 0.00004 -0.00001 0.00003 0.03858 0.11828 32 5D 0 0.04990 0.07571 -0.02049 0.00001 0.00000 33 5D+1 -0.00002 0.00000 -0.00001 0.05841 -0.03705 34 5D-1 0.00001 -0.00001 0.00001 -0.00499 0.02838 35 5D+2 -0.11366 0.03434 -0.08938 0.00001 -0.00002 36 5D-2 0.01374 -0.00718 0.00686 0.00000 0.00000 37 3 Cl 1S 0.00213 0.00193 0.00000 0.00391 0.00000 38 2S -0.00323 0.00037 0.00000 -0.00638 0.00000 39 2PX -0.00001 0.00000 0.01633 -0.00001 -0.02066 40 2PY 0.00001 0.00000 -0.02404 -0.00001 -0.01601 41 2PZ -0.01562 0.00680 -0.00001 -0.02113 0.00001 42 3S 0.04634 0.05278 0.00002 0.08354 -0.00003 43 3PX 0.00003 0.00000 -0.06860 0.00005 0.08925 44 3PY -0.00005 0.00000 0.10678 0.00002 0.06575 45 3PZ 0.06667 -0.02810 0.00003 0.08760 -0.00003 46 4S -0.03141 -0.11130 -0.00003 -0.07998 0.00002 47 4PX -0.00006 0.00000 0.09801 -0.00008 -0.16189 48 4PY 0.00009 0.00001 -0.21533 -0.00003 -0.09544 49 4PZ -0.11020 0.02547 -0.00006 -0.11774 0.00004 50 5D 0 0.05541 0.15809 -0.00001 -0.05182 0.00003 51 5D+1 -0.00005 0.00000 0.20764 -0.00003 -0.03901 52 5D-1 0.00016 0.00000 -0.32888 0.00003 0.03644 53 5D+2 -0.51406 -0.04824 -0.00016 -0.04197 -0.00004 54 5D-2 0.35638 -0.19700 0.00004 0.03166 0.00004 55 4 Cl 1S 0.00213 0.00193 0.00000 -0.00391 0.00000 56 2S -0.00323 0.00037 0.00000 0.00637 0.00000 57 2PX 0.00000 0.00000 0.01633 0.00001 0.02066 58 2PY 0.00000 0.00000 -0.02404 0.00001 0.01601 59 2PZ 0.01562 -0.00680 0.00000 -0.02113 0.00001 60 3S 0.04634 0.05279 0.00004 -0.08353 0.00005 61 3PX 0.00000 0.00001 -0.06860 -0.00004 -0.08924 62 3PY 0.00000 -0.00001 0.10678 -0.00003 -0.06575 63 3PZ -0.06667 0.02810 0.00000 0.08760 -0.00005 64 4S -0.03141 -0.11131 -0.00008 0.07998 -0.00006 65 4PX 0.00002 -0.00002 0.09800 0.00008 0.16188 66 4PY 0.00001 0.00002 -0.21533 0.00006 0.09543 67 4PZ 0.11020 -0.02546 0.00002 -0.11774 0.00007 68 5D 0 0.05541 0.15809 0.00005 0.05182 -0.00002 69 5D+1 0.00002 0.00003 -0.20764 0.00000 -0.03901 70 5D-1 -0.00004 -0.00003 0.32888 0.00000 0.03644 71 5D+2 -0.51409 -0.04824 -0.00022 0.04197 -0.00007 72 5D-2 0.35640 -0.19701 0.00010 -0.03166 0.00006 73 5 Cl 1S -0.01737 0.00549 0.00664 0.00000 0.00000 74 2S 0.00558 -0.00379 -0.00258 0.00000 0.00000 75 2PX 0.00542 -0.00278 -0.00565 0.00000 0.00000 76 2PY -0.01138 0.01298 0.00713 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.00152 0.00095 78 3S -0.44924 0.13561 0.17067 -0.00001 -0.00007 79 3PX -0.01800 0.01006 0.02056 0.00000 -0.00001 80 3PY 0.05808 -0.05740 -0.03387 0.00001 0.00002 81 3PZ -0.00002 0.00000 0.00001 0.00693 -0.00487 82 4S 0.90340 -0.23395 -0.34509 0.00003 0.00013 83 4PX -0.00878 -0.00446 -0.00585 -0.00001 0.00001 84 4PY -0.20383 0.10312 0.09561 -0.00001 -0.00004 85 4PZ 0.00002 0.00000 -0.00002 -0.01261 0.02374 86 5D 0 0.13551 0.55906 -0.47200 0.00003 0.00000 87 5D+1 -0.00010 0.00003 0.00006 0.68608 0.69651 88 5D-1 -0.00006 -0.00001 0.00003 -0.13372 -0.06868 89 5D+2 -0.03474 -0.28493 0.29450 -0.00003 0.00000 90 5D-2 -0.20759 0.17983 0.14772 -0.00003 -0.00005 91 6 Cl 1S -0.01736 0.00549 -0.00665 0.00000 0.00000 92 2S 0.00558 -0.00379 0.00259 0.00000 0.00000 93 2PX -0.00542 0.00278 -0.00566 0.00000 0.00000 94 2PY 0.01138 -0.01298 0.00713 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00152 -0.00095 96 3S -0.44918 0.13563 -0.17092 0.00001 -0.00007 97 3PX 0.01802 -0.01007 0.02059 0.00000 0.00001 98 3PY -0.05807 0.05740 -0.03388 0.00000 -0.00001 99 3PZ 0.00002 0.00000 0.00001 0.00694 0.00486 100 4S 0.90329 -0.23399 0.34561 -0.00002 0.00013 101 4PX 0.00873 0.00449 -0.00588 -0.00001 0.00000 102 4PY 0.20380 -0.10313 0.09570 -0.00001 0.00003 103 4PZ -0.00002 0.00000 -0.00001 -0.01264 -0.02373 104 5D 0 0.13516 0.55894 0.47218 -0.00004 0.00001 105 5D+1 -0.00011 0.00002 -0.00008 -0.68543 0.69718 106 5D-1 -0.00007 -0.00001 -0.00004 0.13359 -0.06873 107 5D+2 -0.03449 -0.28491 -0.29454 0.00004 -0.00001 108 5D-2 -0.20753 0.17976 -0.14789 0.00004 -0.00005 109 7 Br 1S -0.01000 -0.00063 -0.00420 0.00000 0.00000 110 2S -0.09010 0.00026 -0.03605 0.00000 -0.00001 111 3PX 0.01163 0.00670 -0.01458 0.00000 0.00000 112 3PY 0.07254 0.00025 0.05728 0.00000 0.00001 113 3PZ 0.00001 0.00000 0.00001 0.01555 0.02666 114 4PX -0.06174 -0.00134 -0.01734 -0.00001 -0.00001 115 4PY -0.17394 0.01730 -0.10002 0.00000 -0.00002 116 4PZ -0.00003 0.00000 -0.00002 -0.01330 -0.06268 117 8 Br 1S -0.01000 -0.00063 0.00419 0.00000 0.00000 118 2S -0.09012 0.00025 0.03599 0.00000 -0.00001 119 3PX -0.01161 -0.00670 -0.01459 0.00000 -0.00001 120 3PY -0.07255 -0.00027 0.05724 0.00000 -0.00001 121 3PZ -0.00001 0.00000 0.00001 0.01553 -0.02668 122 4PX 0.06173 0.00135 -0.01730 -0.00001 0.00001 123 4PY 0.17394 -0.01727 -0.09991 0.00000 0.00003 124 4PZ 0.00003 0.00000 -0.00003 -0.01324 0.06269 111 112 113 114 115 V V V V V Eigenvalues -- 0.86736 0.89814 0.95096 0.95469 0.96896 1 1 Al 1S 0.00241 -0.00389 0.00000 0.00000 -0.00091 2 2S 0.01680 0.00844 -0.00001 0.00001 0.02065 3 2PX 0.00370 -0.00176 0.00000 0.00000 -0.02158 4 2PY -0.01704 0.00237 0.00000 0.00000 0.00490 5 2PZ 0.00000 0.00000 -0.03049 0.03173 -0.00001 6 3S 0.16793 -0.11506 -0.00002 0.00007 0.03829 7 3PX -0.00208 -0.00167 -0.00002 0.00001 0.10691 8 3PY 0.11453 -0.04290 0.00000 0.00000 -0.04922 9 3PZ 0.00002 0.00001 0.16285 -0.14073 0.00005 10 4S -0.49166 -0.16327 0.00013 -0.00026 -0.50278 11 4PX 0.39344 -0.00995 -0.00009 0.00016 0.37173 12 4PY 0.41490 -0.21507 0.00001 0.00002 -0.11876 13 4PZ 0.00004 -0.00001 0.19952 -0.17944 0.00005 14 5D 0 -0.06273 -0.30110 0.00004 0.00000 -0.08004 15 5D+1 0.00001 0.00001 -0.03558 0.05333 -0.00001 16 5D-1 -0.00001 0.00001 0.32166 -0.30013 0.00009 17 5D+2 0.16349 0.04941 -0.00001 0.00001 0.00985 18 5D-2 -0.03120 -0.06563 -0.00005 0.00007 0.30262 19 2 Al 1S -0.00241 -0.00389 0.00000 0.00000 -0.00091 20 2S -0.01681 0.00844 -0.00001 -0.00001 0.02064 21 2PX 0.00370 0.00175 0.00000 0.00000 0.02158 22 2PY -0.01704 -0.00237 0.00000 0.00000 -0.00490 23 2PZ 0.00000 0.00000 0.03047 0.03175 0.00001 24 3S -0.16795 -0.11504 -0.00001 -0.00007 0.03825 25 3PX -0.00210 0.00168 0.00002 0.00000 -0.10691 26 3PY 0.11453 0.04290 0.00000 0.00000 0.04919 27 3PZ 0.00002 -0.00001 -0.16278 -0.14082 -0.00004 28 4S 0.49173 -0.16333 0.00009 0.00022 -0.50260 29 4PX 0.39345 0.00990 0.00007 0.00012 -0.37162 30 4PY 0.41485 0.21506 -0.00001 0.00003 0.11881 31 4PZ 0.00004 0.00001 -0.19943 -0.17954 -0.00003 32 5D 0 0.06270 -0.30110 0.00005 0.00000 -0.08004 33 5D+1 -0.00001 0.00001 -0.03559 -0.05338 -0.00001 34 5D-1 0.00001 0.00002 0.32150 0.30030 0.00006 35 5D+2 -0.16348 0.04943 0.00000 0.00000 0.00979 36 5D-2 0.03117 -0.06562 -0.00005 -0.00005 0.30258 37 3 Cl 1S 0.00000 -0.00266 0.00000 0.00535 -0.01179 38 2S 0.00000 -0.00385 0.00000 -0.00003 -0.00200 39 2PX 0.02450 0.00000 0.01488 0.00001 0.00001 40 2PY -0.02783 0.00000 0.01164 0.00001 0.00000 41 2PZ 0.00000 -0.01323 0.00000 0.00656 0.00495 42 3S -0.00004 -0.08436 0.00003 0.14445 -0.32452 43 3PX -0.11192 0.00001 -0.06600 -0.00002 -0.00003 44 3PY 0.12310 0.00000 -0.06228 -0.00004 -0.00003 45 3PZ 0.00001 0.05514 0.00001 -0.02731 -0.02205 46 4S 0.00007 0.16266 -0.00009 -0.31461 0.77939 47 4PX 0.26453 0.00000 0.15929 0.00007 0.00008 48 4PY -0.22260 -0.00001 0.16742 0.00009 0.00007 49 4PZ -0.00002 -0.04488 -0.00004 0.02133 0.15065 50 5D 0 -0.00009 -0.34572 0.00003 0.07656 -0.17144 51 5D+1 0.15959 -0.00002 -0.07240 -0.00006 -0.00002 52 5D-1 -0.42969 -0.00002 0.19769 0.00007 0.00008 53 5D+2 0.00006 0.33870 -0.00001 0.10652 -0.12789 54 5D-2 -0.00005 0.35094 0.00006 -0.23987 0.16368 55 4 Cl 1S 0.00000 -0.00266 0.00000 -0.00535 -0.01179 56 2S 0.00000 -0.00385 0.00000 0.00003 -0.00200 57 2PX 0.02450 0.00000 -0.01488 0.00000 0.00000 58 2PY -0.02783 0.00000 -0.01164 0.00000 0.00000 59 2PZ 0.00000 0.01323 0.00000 0.00656 -0.00495 60 3S 0.00005 -0.08438 0.00010 -0.14448 -0.32451 61 3PX -0.11192 -0.00001 0.06600 0.00001 0.00001 62 3PY 0.12310 0.00001 0.06228 0.00000 0.00001 63 3PZ 0.00002 -0.05513 0.00001 -0.02731 0.02206 64 4S -0.00012 0.16268 -0.00024 0.31468 0.77936 65 4PX 0.26453 0.00001 -0.15929 0.00000 0.00000 66 4PY -0.22260 -0.00002 -0.16743 -0.00001 -0.00004 67 4PZ -0.00001 0.04485 0.00003 0.02131 -0.15066 68 5D 0 0.00001 -0.34570 0.00007 -0.07657 -0.17143 69 5D+1 -0.15959 -0.00004 -0.07240 0.00000 -0.00002 70 5D-1 0.42969 0.00000 0.19769 0.00003 0.00005 71 5D+2 -0.00004 0.33870 -0.00001 -0.10653 -0.12787 72 5D-2 -0.00001 0.35095 -0.00009 0.23988 0.16366 73 5 Cl 1S 0.00872 -0.00901 0.00000 0.00000 -0.00932 74 2S -0.00503 0.00493 0.00000 0.00000 0.00391 75 2PX -0.01745 0.00532 0.00001 -0.00001 -0.03132 76 2PY 0.01330 -0.01878 0.00000 0.00000 -0.01083 77 2PZ 0.00000 0.00000 -0.01955 0.02308 0.00000 78 3S 0.21856 -0.22660 0.00005 -0.00002 -0.23890 79 3PX 0.07317 -0.02199 -0.00004 0.00003 0.14787 80 3PY -0.06017 0.08415 -0.00001 0.00000 0.05037 81 3PZ 0.00001 0.00001 0.09408 -0.10944 0.00002 82 4S -0.40528 0.41630 -0.00009 0.00006 0.44751 83 4PX -0.12645 0.02953 0.00008 -0.00008 -0.34566 84 4PY 0.12110 -0.16381 0.00003 -0.00001 -0.11472 85 4PZ -0.00002 -0.00001 -0.22986 0.24988 -0.00006 86 5D 0 0.39385 0.21663 0.00002 -0.00002 0.01597 87 5D+1 0.00001 -0.00001 0.05163 -0.09473 0.00003 88 5D-1 0.00002 0.00001 0.64525 -0.61922 0.00014 89 5D+2 -0.16718 -0.18102 -0.00002 0.00003 0.17227 90 5D-2 0.25837 -0.09627 -0.00014 0.00015 0.58311 91 6 Cl 1S -0.00872 -0.00901 0.00000 0.00000 -0.00932 92 2S 0.00503 0.00493 0.00000 0.00000 0.00391 93 2PX -0.01745 -0.00532 -0.00001 0.00000 0.03131 94 2PY 0.01330 0.01878 0.00000 0.00000 0.01084 95 2PZ 0.00000 0.00000 0.01954 0.02309 0.00000 96 3S -0.21851 -0.22660 0.00004 0.00001 -0.23892 97 3PX 0.07319 0.02200 0.00003 0.00002 -0.14785 98 3PY -0.06015 -0.08414 0.00001 -0.00001 -0.05038 99 3PZ 0.00001 -0.00001 -0.09403 -0.10949 -0.00001 100 4S 0.40517 0.41629 -0.00008 -0.00003 0.44754 101 4PX -0.12648 -0.02955 -0.00007 -0.00005 0.34560 102 4PY 0.12106 0.16381 -0.00003 0.00000 0.11476 103 4PZ -0.00002 0.00001 0.22973 0.25000 0.00004 104 5D 0 -0.39391 0.21665 0.00003 0.00003 0.01597 105 5D+1 0.00000 -0.00001 0.05152 0.09469 0.00003 106 5D-1 -0.00001 0.00002 0.64493 0.61957 0.00009 107 5D+2 0.16725 -0.18102 -0.00001 -0.00001 0.17215 108 5D-2 -0.25835 -0.09631 -0.00013 -0.00009 0.58308 109 7 Br 1S -0.00491 -0.00848 0.00000 0.00000 0.00182 110 2S -0.05185 -0.04566 0.00000 -0.00001 -0.02415 111 3PX 0.06197 -0.07074 0.00001 0.00000 0.01035 112 3PY 0.06803 0.10556 0.00001 0.00001 -0.09140 113 3PZ 0.00002 0.00000 -0.05554 -0.05749 0.00000 114 4PX -0.15004 0.01580 -0.00003 -0.00002 0.07777 115 4PY -0.17408 -0.10612 -0.00002 -0.00002 0.10985 116 4PZ -0.00003 0.00000 0.08296 0.08323 0.00001 117 8 Br 1S 0.00491 -0.00848 0.00000 0.00000 0.00183 118 2S 0.05187 -0.04566 0.00000 0.00001 -0.02414 119 3PX 0.06196 0.07073 -0.00001 0.00000 -0.01033 120 3PY 0.06803 -0.10557 -0.00001 0.00002 0.09144 121 3PZ 0.00002 0.00000 0.05557 -0.05746 0.00001 122 4PX -0.15005 -0.01578 0.00003 -0.00003 -0.07782 123 4PY -0.17408 0.10612 0.00002 -0.00003 -0.10989 124 4PZ -0.00003 0.00000 -0.08301 0.08318 -0.00001 116 117 118 119 120 V V V V V Eigenvalues -- 0.97993 1.05161 1.06564 1.09200 1.14466 1 1 Al 1S 0.00560 0.01261 -0.02404 -0.00001 -0.00001 2 2S 0.03174 -0.11798 0.06068 0.00007 0.00002 3 2PX -0.00562 0.06601 -0.09321 -0.00005 -0.00003 4 2PY 0.01326 -0.00978 -0.00819 0.00001 0.00001 5 2PZ -0.00001 -0.00005 0.00002 -0.08236 -0.08263 6 3S 0.33840 -0.01953 -0.71770 -0.00016 -0.00027 7 3PX 0.03181 -0.36319 0.71483 0.00030 0.00020 8 3PY -0.07540 0.16393 0.05645 -0.00011 -0.00005 9 3PZ 0.00008 0.00032 -0.00012 0.62431 0.49307 10 4S -1.32970 2.82862 -0.90245 -0.00162 -0.00030 11 4PX 0.78700 -1.34569 0.45189 0.00076 0.00013 12 4PY 0.09898 -0.22628 -0.06513 0.00012 -0.00003 13 4PZ 0.00003 0.00009 -0.00011 0.08171 0.35118 14 5D 0 0.03864 0.17071 0.02791 -0.00008 0.00001 15 5D+1 -0.00004 -0.00031 0.00014 -0.54085 -0.48333 16 5D-1 0.00005 -0.00014 0.00005 -0.23233 -0.19031 17 5D+2 0.01772 0.03198 -0.14357 -0.00002 0.00000 18 5D-2 0.36303 0.14629 -0.26371 -0.00014 -0.00008 19 2 Al 1S -0.00559 -0.01260 -0.02404 0.00001 -0.00001 20 2S -0.03174 0.11797 0.06070 -0.00006 0.00001 21 2PX -0.00562 0.06600 0.09323 -0.00004 0.00002 22 2PY 0.01326 -0.00978 0.00820 0.00001 0.00000 23 2PZ -0.00001 -0.00004 -0.00002 -0.08235 0.08264 24 3S -0.33838 0.01965 -0.71773 0.00005 -0.00023 25 3PX 0.03184 -0.36307 -0.71489 0.00021 -0.00016 26 3PY -0.07541 0.16391 -0.05651 -0.00011 0.00002 27 3PZ 0.00007 0.00031 0.00006 0.62427 -0.49314 28 4S 1.32977 -2.82853 -0.90287 0.00152 -0.00014 29 4PX 0.78706 -1.34567 -0.45208 0.00071 -0.00006 30 4PY 0.09902 -0.22637 0.06508 0.00012 0.00003 31 4PZ 0.00002 0.00006 0.00009 0.08168 -0.35119 32 5D 0 -0.03862 -0.17074 0.02788 0.00009 0.00001 33 5D+1 0.00004 0.00029 0.00008 0.54079 -0.48336 34 5D-1 -0.00004 0.00012 0.00002 0.23235 -0.19039 35 5D+2 -0.01764 -0.03192 -0.14351 0.00000 -0.00001 36 5D-2 -0.36307 -0.14624 -0.26378 0.00010 -0.00006 37 3 Cl 1S 0.00000 -0.00001 -0.03568 -0.02359 -0.00001 38 2S 0.00000 -0.00001 -0.02940 -0.03289 -0.00001 39 2PX 0.01580 -0.05806 -0.00001 0.00003 0.01575 40 2PY 0.02626 -0.03358 -0.00001 0.00001 0.00592 41 2PZ 0.00000 0.00001 0.02785 0.02063 0.00000 42 3S -0.00008 -0.00032 -1.06401 -0.75055 -0.00019 43 3PX -0.06646 0.29725 0.00007 -0.00014 -0.12697 44 3PY -0.12680 0.17176 0.00004 -0.00007 -0.04956 45 3PZ -0.00002 -0.00009 -0.19060 -0.16012 -0.00001 46 4S 0.00015 0.00055 2.32714 1.44551 0.00048 47 4PX 0.18530 -1.03855 -0.00022 0.00066 0.71272 48 4PY 0.32883 -0.60376 -0.00015 0.00031 0.28639 49 4PZ 0.00005 0.00037 1.02105 0.79573 0.00018 50 5D 0 0.00002 0.00013 0.45985 0.27525 0.00006 51 5D+1 -0.25323 -0.53991 -0.00015 0.00041 0.64380 52 5D-1 0.19238 -0.30700 -0.00013 0.00013 0.26194 53 5D+2 0.00001 0.00020 0.18391 0.40451 0.00007 54 5D-2 0.00009 0.00023 0.24605 0.38339 0.00002 55 4 Cl 1S 0.00001 0.00002 -0.03568 0.02359 -0.00001 56 2S 0.00000 0.00002 -0.02941 0.03288 -0.00001 57 2PX 0.01580 -0.05806 0.00001 0.00002 -0.01574 58 2PY 0.02626 -0.03359 0.00000 0.00001 -0.00592 59 2PZ 0.00000 0.00002 -0.02785 0.02063 0.00000 60 3S 0.00014 0.00048 -1.06409 0.75044 -0.00026 61 3PX -0.06646 0.29726 -0.00003 -0.00012 0.12697 62 3PY -0.12680 0.17177 0.00000 -0.00008 0.04956 63 3PZ -0.00003 -0.00013 0.19063 -0.16011 0.00001 64 4S -0.00028 -0.00085 2.32727 -1.44524 0.00064 65 4PX 0.18529 -1.03858 0.00010 0.00056 -0.71265 66 4PY 0.32882 -0.60378 -0.00002 0.00036 -0.28636 67 4PZ 0.00008 0.00053 -1.02113 0.79562 -0.00026 68 5D 0 0.00001 -0.00022 0.45987 -0.27522 0.00009 69 5D+1 0.25323 0.53995 -0.00009 -0.00031 0.64376 70 5D-1 -0.19237 0.30702 0.00001 -0.00021 0.26192 71 5D+2 0.00002 -0.00029 0.18395 -0.40448 0.00005 72 5D-2 -0.00008 -0.00023 0.24609 -0.38336 0.00011 73 5 Cl 1S -0.00438 0.01705 -0.01159 -0.00001 0.00000 74 2S -0.00176 0.00490 -0.00470 -0.00001 0.00000 75 2PX -0.02763 0.03018 -0.01303 -0.00002 0.00000 76 2PY 0.00449 0.01782 -0.00905 -0.00001 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00329 -0.00630 78 3S -0.12420 0.47701 -0.32916 -0.00031 -0.00013 79 3PX 0.13408 -0.14173 0.06264 0.00008 0.00002 80 3PY -0.01791 -0.09574 0.05687 0.00006 0.00001 81 3PZ 0.00002 -0.00001 -0.00001 -0.01584 0.02880 82 4S 0.32971 -1.07590 0.70311 0.00070 0.00029 83 4PX -0.36062 0.41100 -0.21585 -0.00023 -0.00006 84 4PY -0.02631 0.41936 -0.28387 -0.00030 -0.00014 85 4PZ -0.00004 0.00001 0.00002 0.00092 -0.09998 86 5D 0 0.03803 0.04796 -0.10899 -0.00006 -0.00006 87 5D+1 0.00004 0.00001 -0.00001 0.02112 0.02416 88 5D-1 0.00010 -0.00004 0.00001 -0.04343 -0.00251 89 5D+2 0.18678 0.14248 -0.13968 -0.00014 -0.00010 90 5D-2 0.55514 -0.16300 0.09049 0.00007 0.00003 91 6 Cl 1S 0.00438 -0.01705 -0.01159 0.00001 0.00000 92 2S 0.00176 -0.00490 -0.00470 0.00000 0.00000 93 2PX -0.02763 0.03018 0.01304 -0.00002 0.00000 94 2PY 0.00449 0.01782 0.00905 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00330 0.00630 96 3S 0.12423 -0.47699 -0.32924 0.00027 -0.00009 97 3PX 0.13409 -0.14171 -0.06266 0.00007 -0.00001 98 3PY -0.01788 -0.09576 -0.05688 0.00005 -0.00001 99 3PZ 0.00002 -0.00002 0.00001 -0.01585 -0.02881 100 4S -0.32977 1.07585 0.70330 -0.00061 0.00020 101 4PX -0.36064 0.41093 0.21588 -0.00021 0.00004 102 4PY -0.02637 0.41938 0.28395 -0.00026 0.00010 103 4PZ -0.00004 0.00002 -0.00002 0.00094 0.09998 104 5D 0 -0.03803 -0.04794 -0.10901 0.00005 -0.00004 105 5D+1 -0.00004 0.00000 0.00000 -0.02111 0.02416 106 5D-1 -0.00009 0.00004 0.00001 0.04342 -0.00251 107 5D+2 -0.18667 -0.14250 -0.13972 0.00011 -0.00007 108 5D-2 -0.55524 0.16297 0.09047 -0.00006 0.00002 109 7 Br 1S -0.00865 0.00167 -0.00544 0.00000 0.00000 110 2S -0.02582 0.03594 -0.03699 -0.00002 -0.00002 111 3PX -0.04268 -0.10643 -0.07270 0.00006 -0.00002 112 3PY 0.11307 0.00778 0.00258 -0.00001 0.00000 113 3PZ 0.00000 -0.00001 0.00001 -0.01318 -0.03307 114 4PX -0.09803 0.19068 0.08954 -0.00010 0.00001 115 4PY -0.12433 0.09052 0.08166 -0.00004 0.00001 116 4PZ -0.00001 -0.00001 -0.00003 -0.00840 0.10197 117 8 Br 1S 0.00865 -0.00167 -0.00544 0.00000 0.00000 118 2S 0.02583 -0.03594 -0.03698 0.00001 -0.00002 119 3PX -0.04268 -0.10642 0.07268 0.00007 0.00003 120 3PY 0.11305 0.00782 -0.00257 -0.00001 -0.00001 121 3PZ 0.00000 -0.00001 -0.00001 -0.01318 0.03308 122 4PX -0.09801 0.19066 -0.08953 -0.00011 -0.00002 123 4PY -0.12429 0.09047 -0.08167 -0.00005 -0.00002 124 4PZ -0.00001 -0.00002 0.00004 -0.00839 -0.10198 121 122 123 124 V V V V Eigenvalues -- 1.25526 1.25847 19.29769 19.40994 1 1 Al 1S -0.00786 0.01087 0.00140 -0.00177 2 2S 0.01244 -0.01193 -0.03406 0.01605 3 2PX 0.04204 -0.03079 -0.00792 0.00674 4 2PY 0.10917 -0.10362 0.00815 -0.00583 5 2PZ 0.00001 -0.00001 0.00000 0.00000 6 3S -0.25671 0.39381 -0.06993 -0.01880 7 3PX -0.34121 0.18451 0.09279 -0.08060 8 3PY -0.82585 0.76058 -0.07728 0.06374 9 3PZ -0.00008 0.00007 -0.00001 0.00000 10 4S -0.24624 0.30167 0.91729 -0.31763 11 4PX -0.03380 0.01131 -0.08749 -0.24985 12 4PY -0.32923 0.20561 -0.30493 0.39978 13 4PZ -0.00003 0.00002 0.00002 -0.00002 14 5D 0 0.26425 -0.29745 -0.03695 0.03943 15 5D+1 0.00005 -0.00004 0.00000 0.00000 16 5D-1 0.00000 0.00001 0.00000 0.00000 17 5D+2 0.48112 -0.47032 0.02172 -0.03128 18 5D-2 -0.02782 0.06079 -0.05929 0.06517 19 2 Al 1S -0.00785 -0.01088 -0.00140 -0.00177 20 2S 0.01243 0.01194 0.03406 0.01604 21 2PX -0.04201 -0.03081 -0.00792 -0.00674 22 2PY -0.10910 -0.10369 0.00815 0.00583 23 2PZ -0.00001 -0.00001 0.00000 0.00000 24 3S -0.25646 -0.39396 0.06992 -0.01884 25 3PX 0.34101 0.18467 0.09280 0.08060 26 3PY 0.82538 0.76114 -0.07729 -0.06371 27 3PZ 0.00007 0.00005 0.00000 0.00000 28 4S -0.24597 -0.30187 -0.91732 -0.31737 29 4PX 0.03382 0.01126 -0.08740 0.24997 30 4PY 0.32913 0.20581 -0.30498 -0.39967 31 4PZ 0.00004 0.00001 0.00002 0.00001 32 5D 0 0.26406 0.29762 0.03696 0.03942 33 5D+1 0.00004 0.00002 0.00000 0.00000 34 5D-1 -0.00001 -0.00002 0.00000 0.00000 35 5D+2 0.48082 0.47064 -0.02174 -0.03129 36 5D-2 -0.02767 -0.06072 0.05929 0.06516 37 3 Cl 1S 0.00660 0.00000 0.00000 -0.00191 38 2S 0.01711 0.00000 0.00000 -0.00232 39 2PX 0.00000 -0.00807 -0.01227 0.00000 40 2PY 0.00000 -0.00283 0.00253 0.00000 41 2PZ 0.00187 0.00000 0.00000 -0.00064 42 3S 0.23676 0.00005 0.00000 -0.06053 43 3PX -0.00001 0.01810 0.06797 -0.00001 44 3PY -0.00001 0.00760 -0.01422 0.00001 45 3PZ 0.02346 0.00002 0.00000 0.00219 46 4S -0.52658 -0.00006 -0.00001 0.14913 47 4PX -0.00009 0.11723 -0.27006 0.00002 48 4PY 0.00001 -0.03514 0.04348 -0.00002 49 4PZ -0.33010 -0.00007 0.00000 0.01072 50 5D 0 -0.13861 -0.00004 0.00000 -0.00408 51 5D+1 -0.00012 0.19882 -0.00926 0.00000 52 5D-1 -0.00003 0.07191 0.00811 0.00000 53 5D+2 -0.12406 -0.00002 0.00000 0.01338 54 5D-2 -0.06668 -0.00001 0.00000 -0.01267 55 4 Cl 1S 0.00660 0.00000 0.00000 -0.00191 56 2S 0.01711 0.00001 0.00000 -0.00232 57 2PX 0.00000 -0.00807 -0.01227 0.00000 58 2PY 0.00000 -0.00283 0.00253 0.00000 59 2PZ -0.00187 0.00000 0.00000 0.00064 60 3S 0.23675 0.00009 -0.00001 -0.06053 61 3PX 0.00000 0.01810 0.06797 -0.00001 62 3PY 0.00000 0.00760 -0.01422 0.00000 63 3PZ -0.02346 0.00000 0.00000 -0.00219 64 4S -0.52655 -0.00022 0.00001 0.14913 65 4PX 0.00004 0.11720 -0.27006 0.00003 66 4PY 0.00005 -0.03515 0.04348 0.00000 67 4PZ 0.33009 0.00013 0.00000 -0.01072 68 5D 0 -0.13861 -0.00005 0.00000 -0.00408 69 5D+1 0.00001 -0.19880 0.00926 0.00000 70 5D-1 -0.00003 -0.07190 -0.00811 0.00000 71 5D+2 -0.12405 -0.00006 0.00000 0.01338 72 5D-2 -0.06667 -0.00006 0.00000 -0.01267 73 5 Cl 1S -0.01484 0.01276 0.00120 0.00115 74 2S -0.03664 0.03769 0.00144 0.00261 75 2PX 0.00273 -0.00092 -0.00350 0.00401 76 2PY 0.02085 -0.02576 0.00377 -0.00285 77 2PZ 0.00000 0.00000 0.00000 0.00000 78 3S -0.51997 0.46734 0.03803 0.04010 79 3PX -0.00528 -0.00294 0.01720 -0.02176 80 3PY -0.03501 0.05666 -0.02077 0.01421 81 3PZ 0.00000 0.00000 0.00000 0.00000 82 4S 1.36490 -1.26007 -0.08691 -0.15313 83 4PX -0.07466 0.10022 -0.03506 0.08147 84 4PY -0.75419 0.71577 0.06951 -0.01092 85 4PZ -0.00001 0.00002 -0.00001 0.00001 86 5D 0 -0.33853 0.34537 -0.00174 -0.00113 87 5D+1 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00003 -0.00004 0.00000 0.00000 89 5D+2 -0.58135 0.57710 0.00076 0.00132 90 5D-2 0.13532 -0.14332 0.00294 -0.00654 91 6 Cl 1S -0.01483 -0.01277 -0.00120 0.00115 92 2S -0.03661 -0.03771 -0.00144 0.00261 93 2PX -0.00273 -0.00092 -0.00350 -0.00401 94 2PY -0.02083 -0.02577 0.00377 0.00285 95 2PZ 0.00000 0.00000 0.00000 0.00000 96 3S -0.51966 -0.46769 -0.03802 0.04009 97 3PX 0.00529 -0.00295 0.01721 0.02176 98 3PY 0.03497 0.05668 -0.02077 -0.01421 99 3PZ 0.00000 0.00000 0.00000 0.00000 100 4S 1.36407 1.26098 0.08687 -0.15313 101 4PX 0.07450 0.10022 -0.03510 -0.08146 102 4PY 0.75372 0.71628 0.06950 0.01090 103 4PZ 0.00002 0.00002 -0.00001 -0.00001 104 5D 0 -0.33830 -0.34559 0.00174 -0.00113 105 5D+1 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00004 0.00004 0.00000 0.00000 107 5D+2 -0.58101 -0.57750 -0.00076 0.00132 108 5D-2 0.13510 0.14329 -0.00294 -0.00654 109 7 Br 1S -0.00495 -0.00257 -1.03509 -1.03668 110 2S -0.04628 -0.02228 1.24366 1.26431 111 3PX -0.01768 0.00695 -0.05392 -0.04348 112 3PY 0.03913 0.04096 0.01514 0.02418 113 3PZ 0.00001 0.00000 0.00000 0.00000 114 4PX -0.03120 -0.04818 0.27199 0.22931 115 4PY -0.07813 -0.06527 -0.12364 -0.14164 116 4PZ -0.00001 -0.00001 0.00000 0.00000 117 8 Br 1S -0.00495 0.00257 1.03493 -1.03684 118 2S -0.04630 0.02225 -1.24348 1.26451 119 3PX 0.01768 0.00698 -0.05392 0.04349 120 3PY -0.03915 0.04094 0.01514 -0.02419 121 3PZ 0.00000 0.00000 0.00000 0.00000 122 4PX 0.03122 -0.04819 0.27195 -0.22934 123 4PY 0.07815 -0.06523 -0.12364 0.14168 124 4PZ 0.00001 -0.00001 0.00000 -0.00001 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.13084 2 2S -0.53673 2.20079 3 2PX -0.00171 0.00656 2.00091 4 2PY -0.00025 0.00111 -0.00379 2.00858 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99271 6 3S 0.02663 -0.17176 -0.02351 -0.00328 0.00000 7 3PX 0.00547 -0.01893 -0.01391 0.01116 0.00000 8 3PY -0.00095 0.00272 0.01131 -0.03239 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00812 10 4S -0.00075 0.00037 0.01079 0.00300 0.00000 11 4PX 0.00089 0.00260 -0.01700 -0.00787 0.00000 12 4PY 0.00002 -0.00150 -0.00891 -0.00721 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01903 14 5D 0 -0.00207 0.01089 0.00693 0.00273 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00408 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00132 17 5D+2 -0.00053 0.00383 -0.00003 0.01115 0.00000 18 5D-2 -0.00201 0.00830 0.00798 -0.00826 0.00000 19 2 Al 1S -0.00012 0.00027 0.00006 0.00003 0.00000 20 2S 0.00027 -0.00078 -0.00055 -0.00035 0.00000 21 2PX -0.00006 0.00055 -0.00409 -0.00181 0.00000 22 2PY -0.00003 0.00035 -0.00181 -0.00009 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 24 3S -0.00261 0.00709 0.00046 0.00020 0.00000 25 3PX -0.00142 0.00431 0.00790 0.00314 0.00000 26 3PY -0.00062 0.00104 0.00343 0.00004 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.01091 28 4S -0.00010 0.00122 -0.01507 -0.00523 0.00000 29 4PX -0.00042 0.00109 -0.00543 -0.00189 0.00000 30 4PY -0.00029 0.00168 -0.00074 -0.00151 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00026 32 5D 0 -0.00132 0.00663 -0.00669 -0.00266 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00301 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00131 35 5D+2 0.00002 -0.00096 0.00354 0.00277 0.00000 36 5D-2 0.00010 -0.00102 0.00437 0.00017 0.00000 37 3 Cl 1S 0.00006 -0.00050 0.00176 0.00066 0.00242 38 2S -0.00101 0.00428 -0.00839 -0.00319 -0.01122 39 2PX -0.00512 0.02372 -0.01707 -0.01040 -0.02446 40 2PY -0.00210 0.00973 -0.00997 0.00393 -0.00977 41 2PZ -0.00463 0.02188 -0.02229 -0.00918 -0.01807 42 3S -0.00208 0.00274 0.01556 0.00519 0.02047 43 3PX 0.01259 -0.05981 0.04429 0.02630 0.06251 44 3PY 0.00517 -0.02481 0.02542 -0.00959 0.02497 45 3PZ 0.01117 -0.05230 0.05638 0.02313 0.04639 46 4S 0.00590 -0.01023 0.00523 0.00213 0.00979 47 4PX 0.00622 -0.02523 0.01807 0.01215 0.02844 48 4PY 0.00277 -0.01049 0.01192 -0.00596 0.01120 49 4PZ 0.00766 -0.02639 0.02748 0.01129 0.02651 50 5D 0 0.00087 -0.00319 0.00404 0.00159 0.00047 51 5D+1 0.00180 -0.00704 0.00206 0.00199 0.00354 52 5D-1 0.00073 -0.00278 0.00183 -0.00161 0.00142 53 5D+2 0.00058 -0.00202 -0.00053 0.00139 0.00129 54 5D-2 0.00054 -0.00172 0.00062 -0.00126 0.00122 55 4 Cl 1S 0.00006 -0.00050 0.00176 0.00066 -0.00241 56 2S -0.00101 0.00428 -0.00838 -0.00319 0.01121 57 2PX -0.00512 0.02371 -0.01707 -0.01040 0.02445 58 2PY -0.00210 0.00973 -0.00997 0.00393 0.00977 59 2PZ 0.00462 -0.02187 0.02229 0.00918 -0.01807 60 3S -0.00208 0.00275 0.01555 0.00518 -0.02046 61 3PX 0.01258 -0.05980 0.04429 0.02630 -0.06250 62 3PY 0.00517 -0.02480 0.02542 -0.00959 -0.02497 63 3PZ -0.01116 0.05229 -0.05637 -0.02312 0.04639 64 4S 0.00590 -0.01023 0.00523 0.00213 -0.00979 65 4PX 0.00622 -0.02523 0.01807 0.01215 -0.02843 66 4PY 0.00277 -0.01049 0.01192 -0.00596 -0.01119 67 4PZ -0.00766 0.02639 -0.02748 -0.01129 0.02651 68 5D 0 0.00087 -0.00319 0.00404 0.00159 -0.00047 69 5D+1 -0.00180 0.00704 -0.00206 -0.00199 0.00354 70 5D-1 -0.00073 0.00278 -0.00183 0.00161 0.00142 71 5D+2 0.00058 -0.00202 -0.00053 0.00139 -0.00129 72 5D-2 0.00054 -0.00172 0.00062 -0.00126 -0.00122 73 5 Cl 1S 0.00045 -0.00224 -0.00053 -0.00493 0.00000 74 2S -0.00239 0.01100 0.00221 0.02160 0.00000 75 2PX 0.00149 -0.00818 0.01732 -0.00790 0.00000 76 2PY 0.01168 -0.05392 -0.00693 -0.05382 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.02096 78 3S 0.00205 -0.01521 -0.00458 -0.04415 0.00000 79 3PX -0.00365 0.02199 -0.04392 0.01979 0.00000 80 3PY -0.02910 0.13224 0.01737 0.13645 0.00001 81 3PZ 0.00000 0.00000 0.00000 0.00001 -0.05338 82 4S 0.00243 0.00272 0.00116 -0.00351 0.00000 83 4PX -0.00203 0.00900 -0.02136 0.01082 0.00000 84 4PY -0.01302 0.05075 0.00858 0.05824 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02664 86 5D 0 -0.00149 0.00549 0.00054 0.00261 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00057 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00314 89 5D+2 -0.00245 0.00902 0.00142 0.00441 0.00000 90 5D-2 0.00060 -0.00224 0.00314 -0.00182 0.00000 91 6 Cl 1S 0.00002 -0.00024 0.00019 -0.00003 0.00000 92 2S -0.00007 0.00071 -0.00077 0.00020 0.00000 93 2PX 0.00015 -0.00060 0.00077 0.00117 0.00000 94 2PY -0.00022 0.00145 -0.00022 0.00062 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 96 3S 0.00036 -0.00163 0.00136 -0.00001 0.00000 97 3PX -0.00032 0.00249 -0.00195 -0.00304 0.00000 98 3PY 0.00059 -0.00377 0.00070 -0.00154 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00709 100 4S -0.00032 0.00094 0.00356 -0.00040 0.00000 101 4PX -0.00007 0.00094 -0.00146 -0.00230 0.00000 102 4PY 0.00008 -0.00131 0.00157 -0.00105 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00415 104 5D 0 0.00000 0.00010 -0.00012 0.00003 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00010 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00011 107 5D+2 0.00004 -0.00002 0.00008 0.00012 0.00000 108 5D-2 -0.00001 0.00016 -0.00008 -0.00006 0.00000 109 7 Br 1S 0.00005 -0.00059 0.00036 0.00043 0.00000 110 2S 0.00005 -0.00162 0.00221 0.00181 0.00000 111 3PX 0.00019 -0.00174 -0.00201 0.00136 0.00000 112 3PY -0.00058 0.00388 -0.00158 -0.00050 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00591 114 4PX 0.00023 -0.00153 -0.00201 0.00181 0.00000 115 4PY -0.00026 0.00266 -0.00257 -0.00057 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00583 117 8 Br 1S 0.00056 -0.00333 -0.00947 0.00735 0.00000 118 2S -0.00014 0.00196 -0.02026 0.01564 0.00000 119 3PX -0.01814 0.08554 0.05158 -0.07068 0.00000 120 3PY 0.01411 -0.06140 -0.06755 0.02317 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03898 122 4PX -0.01351 0.06052 0.04070 -0.05624 0.00000 123 4PY 0.01033 -0.04231 -0.05285 0.01588 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 -0.03451 6 7 8 9 10 6 3S 0.57554 7 3PX 0.05750 0.21044 8 3PY -0.00435 -0.03124 0.26030 9 3PZ 0.00000 0.00001 0.00000 0.13690 10 4S -0.03427 -0.03606 0.00971 0.00000 0.04267 11 4PX 0.00028 0.00589 0.01526 0.00000 -0.03580 12 4PY 0.01569 0.02517 -0.01858 0.00000 -0.01708 13 4PZ 0.00000 0.00000 0.00000 0.01513 0.00000 14 5D 0 -0.03139 -0.02224 -0.00787 0.00000 0.00211 15 5D+1 0.00001 0.00000 0.00000 -0.02090 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.00828 0.00000 17 5D+2 -0.00705 -0.00618 -0.03738 0.00000 -0.01048 18 5D-2 -0.01810 -0.03300 0.02425 0.00000 -0.00721 19 2 Al 1S -0.00261 0.00142 0.00062 0.00000 -0.00010 20 2S 0.00709 -0.00431 -0.00104 0.00000 0.00122 21 2PX -0.00046 0.00790 0.00343 0.00000 0.01507 22 2PY -0.00020 0.00314 0.00004 0.00000 0.00523 23 2PZ 0.00000 0.00000 0.00000 0.01091 0.00000 24 3S -0.02206 -0.00327 0.00003 0.00000 0.01758 25 3PX 0.00327 -0.02427 -0.00866 0.00000 -0.03449 26 3PY -0.00003 -0.00866 -0.00328 0.00000 -0.00004 27 3PZ 0.00000 0.00000 0.00000 -0.02719 0.00000 28 4S 0.01759 0.03449 0.00004 0.00000 -0.03584 29 4PX 0.00952 0.01688 -0.00300 0.00000 -0.02685 30 4PY -0.00028 -0.00364 0.01150 0.00000 -0.01187 31 4PZ 0.00000 0.00000 0.00000 -0.00293 0.00000 32 5D 0 -0.01469 0.01508 0.00617 0.00000 -0.00152 33 5D+1 0.00000 0.00000 0.00000 -0.00752 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.00324 0.00000 35 5D+2 0.00352 -0.00850 -0.00671 0.00000 0.00365 36 5D-2 0.00450 -0.01038 -0.00031 0.00000 0.00203 37 3 Cl 1S -0.00160 -0.00117 -0.00045 -0.00287 -0.00773 38 2S 0.00245 0.00902 0.00344 0.01553 0.02172 39 2PX -0.05799 0.04360 0.02733 0.05984 0.02558 40 2PY -0.02439 0.02519 -0.01039 0.02378 0.00744 41 2PZ -0.05059 0.05667 0.02375 0.04194 0.00523 42 3S -0.01837 -0.02768 -0.00707 -0.03280 -0.01686 43 3PX 0.13534 -0.11177 -0.06700 -0.15400 -0.00417 44 3PY 0.05709 -0.06382 0.02727 -0.06112 0.01209 45 3PZ 0.12961 -0.14505 -0.06054 -0.10990 -0.01246 46 4S -0.00754 0.01562 0.00389 -0.00146 -0.01171 47 4PX 0.05434 -0.04118 -0.02947 -0.05669 -0.01199 48 4PY 0.02167 -0.02522 0.01007 -0.02212 0.00190 49 4PZ 0.05025 -0.05340 -0.02259 -0.04913 -0.00640 50 5D 0 0.00662 -0.00882 -0.00348 -0.00144 -0.00084 51 5D+1 0.01523 -0.00482 -0.00467 -0.00798 0.00016 52 5D-1 0.00582 -0.00394 0.00302 -0.00319 0.00095 53 5D+2 0.00403 0.00144 -0.00284 -0.00217 -0.00043 54 5D-2 0.00317 -0.00109 0.00256 -0.00202 -0.00019 55 4 Cl 1S -0.00160 -0.00117 -0.00045 0.00287 -0.00773 56 2S 0.00245 0.00902 0.00344 -0.01553 0.02171 57 2PX -0.05798 0.04359 0.02732 -0.05983 0.02558 58 2PY -0.02439 0.02519 -0.01038 -0.02378 0.00744 59 2PZ 0.05058 -0.05666 -0.02374 0.04194 -0.00523 60 3S -0.01838 -0.02767 -0.00707 0.03279 -0.01686 61 3PX 0.13531 -0.11176 -0.06699 0.15398 -0.00416 62 3PY 0.05708 -0.06381 0.02726 0.06111 0.01209 63 3PZ -0.12958 0.14502 0.06053 -0.10990 0.01246 64 4S -0.00753 0.01562 0.00389 0.00146 -0.01170 65 4PX 0.05433 -0.04117 -0.02946 0.05669 -0.01199 66 4PY 0.02167 -0.02521 0.01007 0.02212 0.00190 67 4PZ -0.05024 0.05340 0.02259 -0.04913 0.00640 68 5D 0 0.00662 -0.00882 -0.00348 0.00144 -0.00084 69 5D+1 -0.01523 0.00482 0.00467 -0.00798 -0.00016 70 5D-1 -0.00582 0.00394 -0.00301 -0.00318 -0.00095 71 5D+2 0.00403 0.00144 -0.00284 0.00216 -0.00043 72 5D-2 0.00317 -0.00109 0.00256 0.00201 -0.00019 73 5 Cl 1S 0.00162 0.00056 0.00672 0.00000 -0.01569 74 2S -0.00731 -0.00273 -0.03256 0.00000 0.04048 75 2PX 0.01250 -0.04399 0.02130 0.00000 0.02800 76 2PY 0.13707 0.01715 0.14392 0.00001 -0.00409 77 2PZ 0.00000 0.00000 0.00001 -0.05475 0.00000 78 3S 0.00200 0.00555 0.07316 0.00000 -0.02158 79 3PX -0.02257 0.10964 -0.05374 0.00000 -0.11791 80 3PY -0.34175 -0.04152 -0.35614 -0.00002 0.00144 81 3PZ -0.00001 0.00000 -0.00001 0.13829 0.00000 82 4S -0.04875 -0.00607 -0.03916 0.00000 -0.01044 83 4PX -0.00415 0.04974 -0.02276 0.00000 -0.05590 84 4PY -0.11611 -0.01716 -0.11952 -0.00001 0.00169 85 4PZ 0.00000 0.00000 -0.00001 0.06565 0.00000 86 5D 0 -0.01292 -0.00138 -0.00867 0.00000 0.00036 87 5D+1 0.00000 0.00000 0.00000 -0.00124 0.00000 88 5D-1 0.00000 0.00000 0.00000 -0.00712 0.00000 89 5D+2 -0.02152 -0.00346 -0.01461 0.00000 0.00152 90 5D-2 0.00350 -0.00715 0.00533 0.00000 0.00446 91 6 Cl 1S -0.00048 -0.00073 0.00022 0.00000 0.00355 92 2S 0.00099 0.00289 -0.00102 0.00000 -0.00836 93 2PX 0.00273 -0.00353 -0.00463 0.00000 0.01326 94 2PY -0.00057 -0.00011 -0.00252 0.00000 -0.00484 95 2PZ 0.00000 0.00000 0.00000 -0.00774 0.00000 96 3S 0.00242 -0.00158 -0.00009 0.00000 0.00166 97 3PX -0.00089 0.01002 0.01247 0.00000 -0.06957 98 3PY 0.00161 0.00037 0.00696 0.00000 0.01217 99 3PZ 0.00000 0.00000 0.00000 0.01882 0.00000 100 4S -0.00306 -0.01486 0.00578 0.00000 0.00004 101 4PX -0.00155 0.00335 0.00662 0.00000 -0.03185 102 4PY 0.00061 -0.00499 0.00296 0.00000 0.00550 103 4PZ 0.00000 0.00000 0.00000 0.01253 0.00000 104 5D 0 -0.00006 0.00029 -0.00002 0.00000 -0.00037 105 5D+1 0.00000 0.00000 0.00000 -0.00023 0.00000 106 5D-1 0.00000 0.00000 0.00000 -0.00012 0.00000 107 5D+2 0.00038 -0.00032 -0.00040 0.00000 -0.00118 108 5D-2 -0.00028 0.00041 0.00028 0.00000 -0.00280 109 7 Br 1S -0.00150 -0.00053 -0.00117 0.00000 0.00897 110 2S -0.00278 -0.00332 -0.00631 0.00000 0.01974 111 3PX -0.00216 0.01213 -0.00386 0.00000 -0.01440 112 3PY -0.00088 0.00605 0.00126 0.00000 -0.05089 113 3PZ 0.00000 0.00000 0.00000 0.01585 0.00000 114 4PX -0.00196 0.00720 -0.00372 0.00000 -0.01494 115 4PY -0.00218 0.00778 0.00095 0.00000 -0.03996 116 4PZ 0.00000 0.00000 0.00000 0.01730 0.00000 117 8 Br 1S -0.00698 0.01036 -0.00770 0.00000 -0.01150 118 2S -0.05015 0.00594 -0.00235 0.00000 -0.02479 119 3PX -0.20789 -0.13804 0.19110 -0.00001 -0.02560 120 3PY 0.18520 0.17713 -0.06411 0.00001 -0.07648 121 3PZ -0.00001 -0.00001 0.00000 0.10377 0.00000 122 4PX -0.13892 -0.09613 0.14090 -0.00001 -0.02633 123 4PY 0.12610 0.12738 -0.03698 0.00000 -0.06132 124 4PZ 0.00000 -0.00001 0.00000 0.09036 0.00000 11 12 13 14 15 11 4PX 0.04337 12 4PY 0.01463 0.02292 13 4PZ 0.00000 0.00000 0.02012 14 5D 0 0.00461 0.00048 0.00000 0.00891 15 5D+1 0.00000 0.00000 0.01189 0.00000 0.01534 16 5D-1 0.00000 0.00000 0.00375 0.00000 0.00220 17 5D+2 0.01167 0.01653 0.00000 0.00420 0.00000 18 5D-2 0.01942 -0.00582 0.00000 0.00484 0.00000 19 2 Al 1S 0.00042 0.00029 0.00000 -0.00132 0.00000 20 2S -0.00109 -0.00168 0.00000 0.00663 0.00000 21 2PX -0.00543 -0.00074 0.00000 0.00669 0.00000 22 2PY -0.00189 -0.00151 0.00000 0.00266 0.00000 23 2PZ 0.00000 0.00000 0.00026 0.00000 -0.00301 24 3S -0.00952 0.00028 0.00000 -0.01469 0.00000 25 3PX 0.01688 -0.00365 0.00000 -0.01508 0.00000 26 3PY -0.00299 0.01150 0.00000 -0.00617 0.00000 27 3PZ 0.00000 0.00000 -0.00293 0.00000 0.00752 28 4S 0.02685 0.01187 0.00000 -0.00152 0.00000 29 4PX 0.02047 0.00903 0.00000 0.00244 0.00000 30 4PY 0.00904 0.00522 0.00000 0.00113 0.00000 31 4PZ 0.00000 0.00000 0.00174 0.00000 0.00261 32 5D 0 -0.00244 -0.00113 0.00000 -0.00398 0.00000 33 5D+1 0.00000 0.00000 -0.00261 0.00000 0.00024 34 5D-1 0.00000 0.00000 -0.00103 0.00000 -0.00035 35 5D+2 -0.00175 -0.00279 0.00000 -0.00260 0.00000 36 5D-2 -0.00170 0.00004 0.00000 -0.00278 0.00000 37 3 Cl 1S 0.00516 0.00094 0.00385 0.00165 0.00227 38 2S -0.01626 -0.00342 -0.01238 -0.00738 -0.01161 39 2PX -0.02152 -0.00319 -0.01006 -0.01545 -0.01856 40 2PY -0.00499 -0.01060 -0.00410 -0.00617 -0.01264 41 2PZ -0.00681 -0.00093 -0.01293 0.00368 -0.02131 42 3S 0.01853 0.00382 0.01377 0.01630 0.02385 43 3PX 0.02859 -0.00465 0.01311 0.03971 0.04532 44 3PY -0.00405 0.03447 0.00565 0.01559 0.03165 45 3PZ 0.01550 0.00038 0.03969 -0.01097 0.05210 46 4S 0.01624 0.00830 0.01457 0.00709 0.01419 47 4PX 0.02142 0.00137 0.00997 0.01729 0.01972 48 4PY 0.00074 0.01752 0.00447 0.00706 0.01550 49 4PZ 0.00960 0.00225 0.01965 -0.00450 0.02477 50 5D 0 0.00110 0.00003 0.00155 -0.00048 0.00150 51 5D+1 0.00027 -0.00042 0.00025 0.00163 0.00213 52 5D-1 -0.00038 0.00130 0.00015 0.00068 0.00128 53 5D+2 0.00003 0.00040 -0.00008 -0.00021 0.00031 54 5D-2 0.00045 0.00008 0.00008 -0.00015 0.00064 55 4 Cl 1S 0.00516 0.00094 -0.00385 0.00165 -0.00227 56 2S -0.01625 -0.00342 0.01238 -0.00738 0.01161 57 2PX -0.02152 -0.00319 0.01006 -0.01545 0.01856 58 2PY -0.00499 -0.01060 0.00410 -0.00617 0.01264 59 2PZ 0.00681 0.00093 -0.01293 -0.00368 -0.02131 60 3S 0.01853 0.00382 -0.01377 0.01629 -0.02385 61 3PX 0.02859 -0.00465 -0.01311 0.03971 -0.04532 62 3PY -0.00405 0.03447 -0.00565 0.01559 -0.03165 63 3PZ -0.01550 -0.00038 0.03969 0.01096 0.05209 64 4S 0.01623 0.00830 -0.01457 0.00709 -0.01419 65 4PX 0.02142 0.00137 -0.00997 0.01729 -0.01972 66 4PY 0.00074 0.01752 -0.00447 0.00706 -0.01550 67 4PZ -0.00960 -0.00225 0.01965 0.00450 0.02477 68 5D 0 0.00110 0.00003 -0.00155 -0.00048 -0.00150 69 5D+1 -0.00027 0.00042 0.00025 -0.00163 0.00213 70 5D-1 0.00038 -0.00130 0.00015 -0.00068 0.00128 71 5D+2 0.00003 0.00040 0.00008 -0.00021 -0.00031 72 5D-2 0.00045 0.00008 -0.00008 -0.00015 -0.00064 73 5 Cl 1S 0.00354 -0.00855 0.00000 -0.00192 0.00000 74 2S -0.00800 0.02390 0.00000 0.00869 0.00000 75 2PX -0.03843 -0.00400 0.00000 -0.00444 0.00000 76 2PY 0.00478 -0.01720 0.00000 -0.01779 0.00000 77 2PZ 0.00000 0.00000 -0.02402 0.00000 -0.00530 78 3S 0.00127 -0.01849 0.00000 -0.01665 0.00000 79 3PX 0.14141 0.01793 0.00000 0.01021 0.00000 80 3PY -0.01259 0.04455 0.00000 0.03896 0.00000 81 3PZ 0.00000 0.00000 0.08025 0.00000 0.01315 82 4S -0.00317 -0.01168 0.00000 -0.00196 0.00000 83 4PX 0.06867 0.00555 0.00000 0.00486 0.00000 84 4PY -0.00566 0.01890 0.00000 0.01388 0.00000 85 4PZ 0.00000 0.00000 0.03912 0.00000 0.00583 86 5D 0 -0.00009 0.00061 0.00000 0.00133 0.00000 87 5D+1 0.00000 0.00000 -0.00007 0.00000 0.00038 88 5D-1 0.00000 0.00000 -0.00285 0.00000 0.00003 89 5D+2 -0.00139 0.00125 0.00000 0.00206 0.00000 90 5D-2 -0.00474 -0.00164 0.00000 -0.00026 0.00000 91 6 Cl 1S -0.00123 -0.00280 0.00000 0.00020 0.00000 92 2S 0.00287 0.00718 0.00000 -0.00082 0.00000 93 2PX -0.00911 -0.00055 0.00000 -0.00182 0.00000 94 2PY -0.00035 0.00137 0.00000 -0.00342 0.00000 95 2PZ 0.00000 0.00000 0.00037 0.00000 0.00174 96 3S -0.00030 -0.00395 0.00000 0.00173 0.00000 97 3PX 0.04154 0.00724 0.00000 0.00582 0.00000 98 3PY 0.00050 -0.00235 0.00000 0.00895 0.00000 99 3PZ 0.00000 0.00000 -0.00262 0.00000 -0.00411 100 4S -0.00031 0.00140 0.00000 0.00062 0.00000 101 4PX 0.01847 0.00327 0.00000 0.00356 0.00000 102 4PY -0.00020 0.00060 0.00000 0.00410 0.00000 103 4PZ 0.00000 0.00000 -0.00167 0.00000 -0.00326 104 5D 0 -0.00002 0.00017 0.00000 -0.00012 0.00000 105 5D+1 0.00000 0.00000 -0.00001 0.00000 0.00012 106 5D-1 0.00000 0.00000 -0.00001 0.00000 0.00023 107 5D+2 0.00038 0.00018 0.00000 -0.00010 0.00000 108 5D-2 0.00159 -0.00006 0.00000 -0.00014 0.00000 109 7 Br 1S -0.00566 -0.00098 0.00000 0.00050 0.00000 110 2S -0.01257 -0.00429 0.00000 0.00154 0.00000 111 3PX 0.01266 0.01554 0.00000 0.00841 0.00000 112 3PY 0.02502 0.00645 0.00000 -0.00276 0.00000 113 3PZ 0.00000 0.00000 -0.00244 0.00000 -0.00072 114 4PX 0.01205 0.01124 0.00000 0.00760 0.00000 115 4PY 0.01913 0.00617 0.00000 -0.00176 0.00000 116 4PZ 0.00000 0.00000 -0.00258 0.00000 -0.00163 117 8 Br 1S 0.00305 0.00393 0.00000 -0.00453 0.00000 118 2S 0.00684 0.00816 0.00000 -0.00973 0.00000 119 3PX 0.08608 0.02245 0.00000 0.02713 0.00000 120 3PY 0.05226 0.09668 0.00000 -0.01686 0.00000 121 3PZ 0.00000 0.00000 0.07774 0.00000 0.04717 122 4PX 0.07159 0.02556 0.00000 0.01992 0.00000 123 4PY 0.04737 0.08197 0.00000 -0.01094 0.00000 124 4PZ 0.00000 0.00000 0.07000 0.00000 0.04415 16 17 18 19 20 16 5D-1 0.01221 17 5D+2 0.00000 0.01970 18 5D-2 0.00000 -0.00028 0.02172 19 2 Al 1S 0.00000 0.00002 0.00010 2.13084 20 2S 0.00000 -0.00096 -0.00102 -0.53673 2.20079 21 2PX 0.00000 -0.00354 -0.00437 0.00171 -0.00656 22 2PY 0.00000 -0.00277 -0.00017 0.00025 -0.00111 23 2PZ -0.00131 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00352 0.00450 0.02663 -0.17176 25 3PX 0.00000 0.00850 0.01038 -0.00547 0.01893 26 3PY 0.00000 0.00671 0.00031 0.00095 -0.00272 27 3PZ 0.00324 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.00365 0.00203 -0.00075 0.00037 29 4PX 0.00000 0.00175 0.00170 -0.00089 -0.00260 30 4PY 0.00000 0.00279 -0.00004 -0.00002 0.00150 31 4PZ 0.00103 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.00260 -0.00278 -0.00207 0.01089 33 5D+1 -0.00035 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00114 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00097 0.00466 -0.00053 0.00383 36 5D-2 0.00000 0.00466 0.00083 -0.00201 0.00830 37 3 Cl 1S 0.00098 0.00070 0.00066 0.00006 -0.00050 38 2S -0.00488 -0.00386 -0.00374 -0.00101 0.00428 39 2PX -0.01309 -0.00356 -0.01172 0.00512 -0.02371 40 2PY 0.00712 -0.01374 0.00769 0.00210 -0.00973 41 2PZ -0.00895 -0.01369 -0.01318 -0.00462 0.02188 42 3S 0.00998 0.00794 0.00900 -0.00208 0.00275 43 3PX 0.03272 0.00702 0.02947 -0.01258 0.05980 44 3PY -0.01895 0.03476 -0.02065 -0.00517 0.02481 45 3PZ 0.02202 0.03364 0.03248 0.01116 -0.05229 46 4S 0.00555 0.00559 0.00473 0.00590 -0.01023 47 4PX 0.01584 0.00466 0.01525 -0.00622 0.02523 48 4PY -0.01182 0.01776 -0.00984 -0.00277 0.01050 49 4PZ 0.01044 0.01524 0.01462 0.00766 -0.02639 50 5D 0 0.00062 0.00205 0.00204 0.00087 -0.00319 51 5D+1 0.00133 0.00014 0.00055 -0.00180 0.00704 52 5D-1 -0.00050 0.00102 -0.00072 -0.00073 0.00278 53 5D+2 0.00063 0.00034 -0.00018 0.00058 -0.00202 54 5D-2 -0.00024 0.00000 0.00032 0.00054 -0.00172 55 4 Cl 1S -0.00098 0.00070 0.00066 0.00006 -0.00050 56 2S 0.00488 -0.00385 -0.00374 -0.00101 0.00428 57 2PX 0.01309 -0.00356 -0.01172 0.00512 -0.02372 58 2PY -0.00712 -0.01374 0.00769 0.00210 -0.00973 59 2PZ -0.00895 0.01369 0.01318 0.00463 -0.02188 60 3S -0.00998 0.00793 0.00900 -0.00208 0.00275 61 3PX -0.03272 0.00702 0.02947 -0.01259 0.05981 62 3PY 0.01894 0.03475 -0.02064 -0.00517 0.02481 63 3PZ 0.02202 -0.03363 -0.03247 -0.01117 0.05230 64 4S -0.00555 0.00559 0.00473 0.00590 -0.01023 65 4PX -0.01584 0.00466 0.01525 -0.00622 0.02523 66 4PY 0.01182 0.01776 -0.00983 -0.00277 0.01050 67 4PZ 0.01044 -0.01524 -0.01462 -0.00766 0.02639 68 5D 0 -0.00062 0.00205 0.00204 0.00087 -0.00319 69 5D+1 0.00133 -0.00014 -0.00055 0.00180 -0.00704 70 5D-1 -0.00050 -0.00102 0.00072 0.00073 -0.00278 71 5D+2 -0.00063 0.00034 -0.00018 0.00058 -0.00202 72 5D-2 0.00024 0.00000 0.00032 0.00054 -0.00172 73 5 Cl 1S 0.00000 -0.00395 0.00090 0.00002 -0.00024 74 2S 0.00000 0.01764 -0.00434 -0.00007 0.00071 75 2PX 0.00000 -0.01073 -0.03186 -0.00015 0.00060 76 2PY 0.00000 -0.03664 0.01238 0.00022 -0.00145 77 2PZ -0.03173 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 -0.03425 0.00923 0.00036 -0.00163 79 3PX 0.00000 0.02584 0.08084 0.00032 -0.00249 80 3PY -0.00001 0.08249 -0.02939 -0.00059 0.00378 81 3PZ 0.08036 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 -0.00739 0.00331 -0.00032 0.00094 83 4PX 0.00000 0.01082 0.04209 0.00007 -0.00094 84 4PY 0.00000 0.03052 -0.01280 -0.00008 0.00131 85 4PZ 0.04453 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00188 -0.00020 0.00000 0.00010 87 5D+1 -0.00040 0.00000 0.00000 0.00000 0.00000 88 5D-1 -0.00236 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00337 -0.00124 0.00004 -0.00002 90 5D-2 0.00000 -0.00160 -0.00182 -0.00001 0.00016 91 6 Cl 1S 0.00000 0.00024 -0.00001 0.00045 -0.00224 92 2S 0.00000 -0.00102 0.00017 -0.00239 0.01100 93 2PX 0.00000 0.00059 0.00161 -0.00149 0.00817 94 2PY 0.00000 0.00004 0.00134 -0.01168 0.05392 95 2PZ -0.00075 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00169 -0.00084 0.00205 -0.01521 97 3PX 0.00000 -0.00132 -0.00478 0.00365 -0.02197 98 3PY 0.00000 -0.00004 -0.00375 0.02910 -0.13224 99 3PZ 0.00254 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00353 0.00012 0.00243 0.00272 101 4PX 0.00000 -0.00068 -0.00345 0.00202 -0.00900 102 4PY 0.00000 0.00140 -0.00149 0.01302 -0.05075 103 4PZ 0.00106 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 -0.00003 -0.00005 -0.00149 0.00549 105 5D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00007 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 -0.00002 0.00014 -0.00245 0.00902 108 5D-2 0.00000 -0.00018 0.00007 0.00060 -0.00223 109 7 Br 1S 0.00000 -0.00040 0.00089 0.00056 -0.00333 110 2S 0.00000 -0.00124 0.00368 -0.00014 0.00196 111 3PX 0.00000 -0.00547 -0.00052 0.01814 -0.08555 112 3PY 0.00000 0.00015 -0.00097 -0.01410 0.06139 113 3PZ -0.00397 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 -0.00543 0.00034 0.01351 -0.06052 115 4PY 0.00000 -0.00116 -0.00159 -0.01033 0.04230 116 4PZ -0.00423 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00236 -0.00941 0.00005 -0.00059 118 2S 0.00000 0.00593 -0.02232 0.00005 -0.00162 119 3PX 0.00000 0.02326 0.06311 -0.00019 0.00174 120 3PY 0.00000 0.05634 -0.03651 0.00058 -0.00388 121 3PZ -0.03391 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.02313 0.04634 -0.00023 0.00153 123 4PY 0.00000 0.04963 -0.02565 0.00026 -0.00266 124 4PZ -0.03370 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PX 2.00091 22 2PY -0.00379 2.00858 23 2PZ 0.00000 0.00000 1.99271 24 3S 0.02351 0.00329 0.00000 0.57554 25 3PX -0.01391 0.01116 0.00000 -0.05750 0.21045 26 3PY 0.01131 -0.03239 0.00000 0.00434 -0.03124 27 3PZ 0.00000 0.00000 0.00812 0.00000 0.00001 28 4S -0.01079 -0.00300 0.00000 -0.03427 0.03606 29 4PX -0.01699 -0.00787 0.00000 -0.00027 0.00588 30 4PY -0.00891 -0.00721 0.00000 -0.01569 0.02517 31 4PZ 0.00000 0.00000 -0.01903 0.00000 0.00000 32 5D 0 -0.00693 -0.00273 0.00000 -0.03139 0.02224 33 5D+1 0.00000 0.00000 -0.00408 0.00000 0.00000 34 5D-1 0.00000 0.00000 -0.00132 0.00000 0.00000 35 5D+2 0.00004 -0.01115 0.00000 -0.00705 0.00617 36 5D-2 -0.00798 0.00826 0.00000 -0.01810 0.03300 37 3 Cl 1S -0.00176 -0.00066 0.00242 -0.00160 0.00117 38 2S 0.00838 0.00319 -0.01121 0.00245 -0.00902 39 2PX -0.01707 -0.01040 0.02445 0.05798 0.04359 40 2PY -0.00997 0.00393 0.00977 0.02439 0.02520 41 2PZ 0.02229 0.00918 -0.01807 -0.05059 -0.05665 42 3S -0.01555 -0.00519 0.02046 -0.01838 0.02767 43 3PX 0.04428 0.02631 -0.06250 -0.13531 -0.11175 44 3PY 0.02542 -0.00958 -0.02497 -0.05710 -0.06383 45 3PZ -0.05637 -0.02313 0.04639 0.12959 0.14502 46 4S -0.00522 -0.00214 0.00979 -0.00753 -0.01562 47 4PX 0.01807 0.01215 -0.02843 -0.05433 -0.04117 48 4PY 0.01193 -0.00596 -0.01120 -0.02168 -0.02522 49 4PZ -0.02747 -0.01130 0.02651 0.05024 0.05340 50 5D 0 -0.00404 -0.00159 0.00047 0.00662 0.00882 51 5D+1 0.00206 0.00199 -0.00354 -0.01523 -0.00482 52 5D-1 0.00183 -0.00161 -0.00142 -0.00583 -0.00394 53 5D+2 0.00053 -0.00139 0.00129 0.00403 -0.00144 54 5D-2 -0.00062 0.00126 0.00122 0.00317 0.00109 55 4 Cl 1S -0.00176 -0.00066 -0.00242 -0.00160 0.00117 56 2S 0.00838 0.00319 0.01122 0.00245 -0.00902 57 2PX -0.01707 -0.01040 -0.02446 0.05799 0.04359 58 2PY -0.00997 0.00393 -0.00977 0.02440 0.02520 59 2PZ -0.02229 -0.00918 -0.01807 0.05059 0.05666 60 3S -0.01556 -0.00519 -0.02047 -0.01837 0.02768 61 3PX 0.04429 0.02631 0.06251 -0.13533 -0.11176 62 3PY 0.02542 -0.00959 0.02497 -0.05711 -0.06383 63 3PZ 0.05638 0.02313 0.04639 -0.12961 -0.14504 64 4S -0.00522 -0.00214 -0.00979 -0.00754 -0.01562 65 4PX 0.01807 0.01215 0.02844 -0.05433 -0.04117 66 4PY 0.01193 -0.00596 0.01120 -0.02168 -0.02522 67 4PZ 0.02748 0.01130 0.02651 -0.05025 -0.05340 68 5D 0 -0.00404 -0.00159 -0.00047 0.00662 0.00882 69 5D+1 -0.00206 -0.00199 -0.00354 0.01523 0.00482 70 5D-1 -0.00183 0.00161 -0.00142 0.00583 0.00394 71 5D+2 0.00053 -0.00139 -0.00129 0.00403 -0.00144 72 5D-2 -0.00062 0.00126 -0.00122 0.00317 0.00109 73 5 Cl 1S -0.00019 0.00003 0.00000 -0.00048 0.00073 74 2S 0.00077 -0.00020 0.00000 0.00099 -0.00289 75 2PX 0.00077 0.00117 0.00000 -0.00272 -0.00353 76 2PY -0.00022 0.00062 0.00000 0.00057 -0.00011 77 2PZ 0.00000 0.00000 0.00275 0.00000 0.00000 78 3S -0.00136 0.00001 0.00000 0.00242 0.00158 79 3PX -0.00195 -0.00304 0.00000 0.00089 0.01002 80 3PY 0.00070 -0.00154 0.00000 -0.00162 0.00036 81 3PZ 0.00000 0.00000 -0.00709 0.00000 0.00000 82 4S -0.00356 0.00040 0.00000 -0.00306 0.01486 83 4PX -0.00146 -0.00230 0.00000 0.00155 0.00335 84 4PY 0.00157 -0.00105 0.00000 -0.00061 -0.00499 85 4PZ 0.00000 0.00000 -0.00415 0.00000 0.00000 86 5D 0 0.00012 -0.00003 0.00000 -0.00006 -0.00029 87 5D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 88 5D-1 0.00000 0.00000 -0.00011 0.00000 0.00000 89 5D+2 -0.00008 -0.00012 0.00000 0.00038 0.00032 90 5D-2 0.00008 0.00006 0.00000 -0.00028 -0.00041 91 6 Cl 1S 0.00053 0.00493 0.00000 0.00162 -0.00056 92 2S -0.00221 -0.02160 0.00000 -0.00731 0.00273 93 2PX 0.01732 -0.00789 0.00000 -0.01248 -0.04399 94 2PY -0.00692 -0.05382 0.00000 -0.13707 0.01713 95 2PZ 0.00000 0.00000 0.02096 0.00000 0.00000 96 3S 0.00457 0.04415 0.00000 0.00200 -0.00554 97 3PX -0.04392 0.01977 0.00000 0.02254 0.10965 98 3PY 0.01735 0.13646 0.00001 0.34175 -0.04147 99 3PZ 0.00000 0.00001 -0.05338 0.00001 0.00000 100 4S -0.00116 0.00351 0.00000 -0.04875 0.00606 101 4PX -0.02136 0.01081 0.00000 0.00414 0.04975 102 4PY 0.00857 0.05824 0.00000 0.11611 -0.01714 103 4PZ 0.00000 0.00000 -0.02664 0.00000 0.00000 104 5D 0 -0.00054 -0.00261 0.00000 -0.01292 0.00138 105 5D+1 0.00000 0.00000 -0.00057 0.00000 0.00000 106 5D-1 0.00000 0.00000 -0.00314 0.00000 0.00000 107 5D+2 -0.00142 -0.00441 0.00000 -0.02152 0.00345 108 5D-2 -0.00314 0.00181 0.00000 0.00350 0.00715 109 7 Br 1S 0.00948 -0.00735 0.00000 -0.00698 -0.01037 110 2S 0.02026 -0.01564 0.00000 -0.05015 -0.00594 111 3PX 0.05160 -0.07068 0.00000 0.20791 -0.13808 112 3PY -0.06755 0.02315 0.00000 -0.18518 0.17712 113 3PZ 0.00000 0.00000 -0.03898 0.00001 -0.00001 114 4PX 0.04071 -0.05624 0.00000 0.13893 -0.09616 115 4PY -0.05284 0.01587 0.00000 -0.12608 0.12737 116 4PZ 0.00000 0.00000 -0.03451 0.00000 -0.00001 117 8 Br 1S -0.00036 -0.00043 0.00000 -0.00150 0.00053 118 2S -0.00221 -0.00181 0.00000 -0.00278 0.00332 119 3PX -0.00201 0.00136 0.00000 0.00217 0.01213 120 3PY -0.00158 -0.00051 0.00000 0.00088 0.00604 121 3PZ 0.00000 0.00000 -0.00591 0.00000 0.00000 122 4PX -0.00201 0.00181 0.00000 0.00196 0.00720 123 4PY -0.00257 -0.00057 0.00000 0.00218 0.00778 124 4PZ 0.00000 0.00000 -0.00583 0.00000 0.00000 26 27 28 29 30 26 3PY 0.26029 27 3PZ 0.00000 0.13690 28 4S -0.00970 0.00000 0.04267 29 4PX 0.01526 0.00000 0.03580 0.04337 30 4PY -0.01857 0.00000 0.01709 0.01463 0.02292 31 4PZ 0.00000 0.01513 0.00000 0.00000 0.00000 32 5D 0 0.00787 0.00000 0.00211 -0.00461 -0.00048 33 5D+1 0.00000 0.02090 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00829 0.00000 0.00000 0.00000 35 5D+2 0.03738 0.00000 -0.01048 -0.01166 -0.01653 36 5D-2 -0.02423 0.00000 -0.00721 -0.01942 0.00582 37 3 Cl 1S 0.00045 -0.00287 -0.00773 -0.00516 -0.00094 38 2S -0.00344 0.01553 0.02172 0.01625 0.00342 39 2PX 0.02733 -0.05983 -0.02558 -0.02152 -0.00319 40 2PY -0.01038 -0.02379 -0.00744 -0.00499 -0.01060 41 2PZ -0.02375 0.04194 0.00523 0.00681 0.00093 42 3S 0.00707 -0.03279 -0.01686 -0.01853 -0.00382 43 3PX -0.06701 0.15398 0.00417 0.02859 -0.00464 44 3PY 0.02724 0.06113 -0.01209 -0.00405 0.03447 45 3PZ 0.06054 -0.10990 -0.01246 -0.01550 -0.00038 46 4S -0.00389 -0.00146 -0.01170 -0.01623 -0.00830 47 4PX -0.02947 0.05669 0.01199 0.02142 0.00137 48 4PY 0.01006 0.02213 -0.00190 0.00074 0.01752 49 4PZ 0.02260 -0.04913 -0.00640 -0.00960 -0.00225 50 5D 0 0.00348 -0.00144 -0.00084 -0.00110 -0.00003 51 5D+1 -0.00467 0.00798 -0.00016 0.00027 -0.00042 52 5D-1 0.00301 0.00319 -0.00095 -0.00038 0.00130 53 5D+2 0.00284 -0.00216 -0.00043 -0.00003 -0.00040 54 5D-2 -0.00256 -0.00202 -0.00019 -0.00045 -0.00008 55 4 Cl 1S 0.00045 0.00287 -0.00774 -0.00516 -0.00094 56 2S -0.00344 -0.01553 0.02172 0.01626 0.00342 57 2PX 0.02733 0.05984 -0.02558 -0.02152 -0.00319 58 2PY -0.01038 0.02379 -0.00744 -0.00499 -0.01060 59 2PZ 0.02375 0.04194 -0.00523 -0.00681 -0.00093 60 3S 0.00708 0.03280 -0.01686 -0.01853 -0.00382 61 3PX -0.06701 -0.15400 0.00416 0.02859 -0.00464 62 3PY 0.02725 -0.06114 -0.01209 -0.00405 0.03447 63 3PZ -0.06055 -0.10990 0.01247 0.01550 0.00038 64 4S -0.00389 0.00146 -0.01171 -0.01624 -0.00830 65 4PX -0.02947 -0.05669 0.01199 0.02142 0.00137 66 4PY 0.01007 -0.02213 -0.00190 0.00074 0.01752 67 4PZ -0.02260 -0.04913 0.00641 0.00960 0.00225 68 5D 0 0.00348 0.00144 -0.00084 -0.00110 -0.00003 69 5D+1 0.00467 0.00798 0.00016 -0.00027 0.00042 70 5D-1 -0.00301 0.00319 0.00095 0.00038 -0.00130 71 5D+2 0.00284 0.00216 -0.00043 -0.00003 -0.00040 72 5D-2 -0.00256 0.00202 -0.00019 -0.00045 -0.00008 73 5 Cl 1S -0.00022 0.00000 0.00355 0.00123 0.00280 74 2S 0.00102 0.00000 -0.00836 -0.00287 -0.00718 75 2PX -0.00463 0.00000 -0.01327 -0.00911 -0.00056 76 2PY -0.00252 0.00000 0.00484 -0.00035 0.00137 77 2PZ 0.00000 -0.00774 0.00000 0.00000 0.00000 78 3S 0.00009 0.00000 0.00166 0.00030 0.00395 79 3PX 0.01247 0.00000 0.06958 0.04154 0.00724 80 3PY 0.00696 0.00000 -0.01217 0.00049 -0.00235 81 3PZ 0.00000 0.01882 0.00000 0.00000 0.00000 82 4S -0.00578 0.00000 0.00004 0.00032 -0.00140 83 4PX 0.00662 0.00000 0.03185 0.01847 0.00327 84 4PY 0.00296 0.00000 -0.00550 -0.00020 0.00060 85 4PZ 0.00000 0.01253 0.00000 0.00000 0.00000 86 5D 0 0.00002 0.00000 -0.00037 0.00002 -0.00017 87 5D+1 0.00000 0.00023 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00012 0.00000 0.00000 0.00000 89 5D+2 0.00040 0.00000 -0.00118 -0.00038 -0.00018 90 5D-2 -0.00028 0.00000 -0.00280 -0.00159 0.00006 91 6 Cl 1S -0.00672 0.00000 -0.01569 -0.00354 0.00855 92 2S 0.03256 0.00000 0.04048 0.00801 -0.02390 93 2PX 0.02128 0.00000 -0.02799 -0.03843 -0.00400 94 2PY 0.14392 0.00001 0.00409 0.00478 -0.01720 95 2PZ 0.00001 -0.05475 0.00000 0.00000 0.00000 96 3S -0.07316 0.00000 -0.02158 -0.00127 0.01849 97 3PX -0.05370 0.00000 0.11791 0.14141 0.01794 98 3PY -0.35615 -0.00002 -0.00142 -0.01258 0.04455 99 3PZ -0.00002 0.13829 0.00000 0.00000 0.00000 100 4S 0.03916 0.00000 -0.01044 0.00316 0.01168 101 4PX -0.02274 0.00000 0.05590 0.06867 0.00556 102 4PY -0.11952 -0.00001 -0.00168 -0.00565 0.01890 103 4PZ -0.00001 0.06565 0.00000 0.00000 0.00000 104 5D 0 0.00867 0.00000 0.00036 0.00009 -0.00061 105 5D+1 0.00000 0.00124 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00712 0.00000 0.00000 0.00000 107 5D+2 0.01461 0.00000 0.00152 0.00139 -0.00125 108 5D-2 -0.00532 0.00000 0.00446 0.00474 0.00164 109 7 Br 1S 0.00770 0.00000 -0.01150 -0.00305 -0.00392 110 2S 0.00235 0.00000 -0.02479 -0.00684 -0.00816 111 3PX 0.19109 -0.00001 0.02560 0.08607 0.02245 112 3PY -0.06407 0.00000 0.07649 0.05227 0.09669 113 3PZ 0.00000 0.10377 0.00000 0.00000 0.00000 114 4PX 0.14089 -0.00001 0.02633 0.07159 0.02556 115 4PY -0.03695 0.00000 0.06132 0.04737 0.08197 116 4PZ 0.00000 0.09036 0.00000 0.00000 0.00000 117 8 Br 1S 0.00117 0.00000 0.00897 0.00566 0.00098 118 2S 0.00631 0.00000 0.01974 0.01257 0.00429 119 3PX -0.00386 0.00000 0.01439 0.01266 0.01554 120 3PY 0.00126 0.00000 0.05088 0.02502 0.00645 121 3PZ 0.00000 0.01584 0.00000 0.00000 0.00000 122 4PX -0.00372 0.00000 0.01494 0.01205 0.01124 123 4PY 0.00096 0.00000 0.03996 0.01912 0.00617 124 4PZ 0.00000 0.01730 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PZ 0.02012 32 5D 0 0.00000 0.00891 33 5D+1 -0.01189 0.00000 0.01534 34 5D-1 -0.00376 0.00000 0.00220 0.01221 35 5D+2 0.00000 0.00420 0.00000 0.00000 0.01970 36 5D-2 0.00000 0.00484 0.00000 0.00000 -0.00028 37 3 Cl 1S 0.00385 0.00165 -0.00227 -0.00098 0.00070 38 2S -0.01238 -0.00738 0.01161 0.00489 -0.00385 39 2PX 0.01006 0.01545 -0.01856 -0.01309 0.00356 40 2PY 0.00410 0.00618 -0.01264 0.00712 0.01374 41 2PZ -0.01293 0.00368 0.02131 0.00895 -0.01369 42 3S 0.01377 0.01629 -0.02385 -0.00998 0.00793 43 3PX -0.01311 -0.03970 0.04531 0.03272 -0.00701 44 3PY -0.00565 -0.01559 0.03166 -0.01894 -0.03476 45 3PZ 0.03969 -0.01096 -0.05209 -0.02202 0.03362 46 4S 0.01457 0.00709 -0.01419 -0.00555 0.00559 47 4PX -0.00997 -0.01729 0.01971 0.01584 -0.00465 48 4PY -0.00447 -0.00706 0.01550 -0.01182 -0.01776 49 4PZ 0.01965 -0.00450 -0.02477 -0.01044 0.01523 50 5D 0 0.00155 -0.00048 -0.00150 -0.00062 0.00205 51 5D+1 -0.00025 -0.00163 0.00213 0.00133 -0.00014 52 5D-1 -0.00015 -0.00068 0.00128 -0.00050 -0.00102 53 5D+2 -0.00008 -0.00021 -0.00031 -0.00063 0.00034 54 5D-2 0.00008 -0.00015 -0.00064 0.00024 0.00000 55 4 Cl 1S -0.00385 0.00165 0.00227 0.00098 0.00070 56 2S 0.01238 -0.00738 -0.01161 -0.00489 -0.00385 57 2PX -0.01006 0.01545 0.01856 0.01309 0.00356 58 2PY -0.00410 0.00618 0.01265 -0.00712 0.01374 59 2PZ -0.01293 -0.00368 0.02131 0.00895 0.01369 60 3S -0.01377 0.01630 0.02385 0.00998 0.00793 61 3PX 0.01311 -0.03971 -0.04531 -0.03272 -0.00701 62 3PY 0.00565 -0.01560 -0.03166 0.01894 -0.03476 63 3PZ 0.03969 0.01096 -0.05209 -0.02202 -0.03363 64 4S -0.01457 0.00709 0.01419 0.00555 0.00559 65 4PX 0.00997 -0.01729 -0.01971 -0.01584 -0.00465 66 4PY 0.00447 -0.00706 -0.01550 0.01182 -0.01776 67 4PZ 0.01965 0.00450 -0.02477 -0.01044 -0.01524 68 5D 0 -0.00155 -0.00048 0.00150 0.00062 0.00205 69 5D+1 -0.00025 0.00163 0.00213 0.00133 0.00014 70 5D-1 -0.00015 0.00068 0.00128 -0.00050 0.00102 71 5D+2 0.00008 -0.00021 0.00031 0.00063 0.00034 72 5D-2 -0.00008 -0.00015 0.00064 -0.00024 0.00000 73 5 Cl 1S 0.00000 0.00020 0.00000 0.00000 0.00024 74 2S 0.00000 -0.00082 0.00000 0.00000 -0.00102 75 2PX 0.00000 0.00182 0.00000 0.00000 -0.00059 76 2PY 0.00000 0.00342 0.00000 0.00000 -0.00004 77 2PZ 0.00037 0.00000 -0.00174 0.00075 0.00000 78 3S 0.00000 0.00173 0.00000 0.00000 0.00169 79 3PX 0.00000 -0.00582 0.00000 0.00000 0.00132 80 3PY 0.00000 -0.00895 0.00000 0.00000 0.00004 81 3PZ -0.00262 0.00000 0.00411 -0.00254 0.00000 82 4S 0.00000 0.00062 0.00000 0.00000 0.00353 83 4PX 0.00000 -0.00356 0.00000 0.00000 0.00068 84 4PY 0.00000 -0.00410 0.00000 0.00000 -0.00140 85 4PZ -0.00167 0.00000 0.00326 -0.00106 0.00000 86 5D 0 0.00000 -0.00012 0.00000 0.00000 -0.00003 87 5D+1 0.00000 0.00000 0.00012 -0.00006 0.00000 88 5D-1 0.00001 0.00000 0.00023 0.00007 0.00000 89 5D+2 0.00000 -0.00010 0.00000 0.00000 -0.00002 90 5D-2 0.00000 -0.00014 0.00000 0.00000 -0.00018 91 6 Cl 1S 0.00000 -0.00192 0.00000 0.00000 -0.00395 92 2S 0.00000 0.00869 0.00000 0.00000 0.01764 93 2PX 0.00000 0.00444 0.00000 0.00000 0.01072 94 2PY 0.00000 0.01779 0.00000 0.00000 0.03664 95 2PZ -0.02402 0.00000 0.00530 0.03173 0.00000 96 3S 0.00000 -0.01665 0.00000 0.00000 -0.03425 97 3PX 0.00000 -0.01020 0.00000 0.00000 -0.02581 98 3PY 0.00000 -0.03896 0.00000 0.00001 -0.08250 99 3PZ 0.08026 -0.00001 -0.01314 -0.08036 -0.00001 100 4S 0.00000 -0.00196 0.00000 0.00000 -0.00739 101 4PX 0.00000 -0.00486 0.00000 0.00000 -0.01081 102 4PY 0.00000 -0.01388 0.00000 0.00000 -0.03053 103 4PZ 0.03912 0.00000 -0.00582 -0.04453 0.00000 104 5D 0 0.00000 0.00133 0.00000 0.00000 0.00188 105 5D+1 0.00007 0.00000 0.00038 -0.00040 0.00000 106 5D-1 0.00285 0.00000 0.00003 -0.00236 0.00000 107 5D+2 0.00000 0.00206 0.00000 0.00000 0.00337 108 5D-2 0.00000 -0.00026 0.00000 0.00000 -0.00160 109 7 Br 1S 0.00000 -0.00453 0.00000 0.00000 0.00236 110 2S 0.00000 -0.00972 0.00000 0.00000 0.00594 111 3PX 0.00000 -0.02713 0.00000 0.00000 -0.02324 112 3PY 0.00000 0.01686 0.00000 0.00000 -0.05635 113 3PZ 0.07774 0.00000 -0.04717 0.03391 0.00000 114 4PX 0.00000 -0.01992 0.00000 0.00000 -0.02311 115 4PY 0.00000 0.01094 0.00000 0.00000 -0.04964 116 4PZ 0.07001 0.00000 -0.04415 0.03369 0.00000 117 8 Br 1S 0.00000 0.00050 0.00000 0.00000 -0.00041 118 2S 0.00000 0.00154 0.00000 0.00000 -0.00124 119 3PX 0.00000 -0.00841 0.00000 0.00000 0.00547 120 3PY 0.00000 0.00276 0.00000 0.00000 -0.00015 121 3PZ -0.00244 0.00000 0.00072 0.00397 0.00000 122 4PX 0.00000 -0.00759 0.00000 0.00000 0.00544 123 4PY 0.00000 0.00176 0.00000 0.00000 0.00116 124 4PZ -0.00258 0.00000 0.00163 0.00423 0.00000 36 37 38 39 40 36 5D-2 0.02172 37 3 Cl 1S 0.00066 2.16354 38 2S -0.00374 -0.62724 2.40803 39 2PX 0.01172 0.00000 0.00000 2.10519 40 2PY -0.00768 0.00000 0.00000 -0.00762 2.12148 41 2PZ -0.01318 0.00370 -0.01508 0.00000 0.00000 42 3S 0.00900 0.09398 -0.49524 0.00000 0.00000 43 3PX -0.02947 0.00000 0.00000 -0.30391 0.02008 44 3PY 0.02063 0.00000 0.00000 0.02024 -0.34713 45 3PZ 0.03248 -0.01024 0.04121 0.00000 0.00000 46 4S 0.00473 0.08367 -0.31618 0.00001 0.00000 47 4PX -0.01525 0.00000 0.00000 -0.18586 0.01922 48 4PY 0.00983 0.00000 0.00000 0.01784 -0.22547 49 4PZ 0.01463 0.00022 0.01150 0.00001 0.00000 50 5D 0 0.00204 0.00045 -0.00155 0.00000 0.00000 51 5D+1 -0.00055 0.00000 0.00000 -0.01744 -0.00236 52 5D-1 0.00072 0.00000 0.00000 -0.00239 -0.01268 53 5D+2 -0.00018 0.00113 -0.00468 0.00000 0.00000 54 5D-2 0.00032 0.00114 -0.00463 0.00000 0.00000 55 4 Cl 1S 0.00066 -0.00012 0.00016 0.00000 0.00000 56 2S -0.00374 0.00016 -0.00028 0.00000 0.00000 57 2PX 0.01172 0.00000 0.00000 -0.00644 -0.00031 58 2PY -0.00769 0.00000 0.00000 -0.00031 -0.00606 59 2PZ 0.01318 -0.00212 0.00976 0.00000 0.00000 60 3S 0.00900 -0.00168 0.00430 0.00000 0.00000 61 3PX -0.02947 0.00000 0.00000 0.01716 0.00107 62 3PY 0.02064 0.00000 0.00000 0.00122 0.01546 63 3PZ -0.03248 0.00547 -0.02513 0.00000 0.00000 64 4S 0.00473 0.00586 -0.01548 0.00000 0.00000 65 4PX -0.01525 0.00000 0.00000 0.00369 -0.00323 66 4PY 0.00983 0.00000 0.00000 -0.00469 0.01130 67 4PZ -0.01463 0.00031 -0.00620 0.00000 0.00000 68 5D 0 0.00204 -0.00025 0.00130 0.00000 0.00000 69 5D+1 0.00055 0.00000 0.00000 0.00127 -0.00011 70 5D-1 -0.00072 0.00000 0.00000 -0.00005 0.00162 71 5D+2 -0.00018 -0.00008 0.00021 0.00000 0.00000 72 5D-2 0.00032 -0.00003 0.00005 0.00000 0.00000 73 5 Cl 1S -0.00001 -0.00006 0.00010 0.00054 0.00104 74 2S 0.00017 0.00010 -0.00022 -0.00192 -0.00445 75 2PX -0.00161 -0.00087 0.00391 0.00237 0.00720 76 2PY -0.00134 -0.00103 0.00420 0.00735 0.00796 77 2PZ 0.00000 -0.00110 0.00499 0.00519 0.00628 78 3S -0.00083 -0.00089 0.00251 0.00629 0.00990 79 3PX 0.00478 0.00232 -0.01076 -0.00628 -0.01904 80 3PY 0.00375 0.00252 -0.01036 -0.01882 -0.02087 81 3PZ 0.00000 0.00288 -0.01314 -0.01356 -0.01689 82 4S 0.00012 0.00265 -0.00738 -0.00701 0.00862 83 4PX 0.00345 -0.00042 -0.00100 -0.00135 -0.01211 84 4PY 0.00149 0.00029 -0.00192 -0.00585 -0.01302 85 4PZ 0.00000 0.00090 -0.00554 -0.00872 -0.01025 86 5D 0 -0.00005 0.00006 -0.00026 -0.00018 -0.00010 87 5D+1 0.00000 0.00000 -0.00005 -0.00022 -0.00086 88 5D-1 0.00000 -0.00002 0.00022 -0.00073 -0.00098 89 5D+2 0.00014 0.00009 -0.00029 0.00026 -0.00040 90 5D-2 0.00007 0.00003 0.00014 -0.00058 -0.00096 91 6 Cl 1S 0.00090 -0.00006 0.00010 -0.00054 -0.00104 92 2S -0.00433 0.00010 -0.00022 0.00192 0.00445 93 2PX 0.03186 0.00087 -0.00391 0.00236 0.00720 94 2PY -0.01237 0.00103 -0.00420 0.00735 0.00796 95 2PZ 0.00000 -0.00110 0.00499 -0.00519 -0.00628 96 3S 0.00923 -0.00089 0.00251 -0.00629 -0.00990 97 3PX -0.08085 -0.00232 0.01076 -0.00628 -0.01903 98 3PY 0.02937 -0.00252 0.01036 -0.01881 -0.02087 99 3PZ 0.00000 0.00288 -0.01314 0.01356 0.01689 100 4S 0.00331 0.00265 -0.00738 0.00701 -0.00862 101 4PX -0.04210 0.00042 0.00100 -0.00135 -0.01211 102 4PY 0.01279 -0.00029 0.00192 -0.00585 -0.01302 103 4PZ 0.00000 0.00090 -0.00554 0.00872 0.01025 104 5D 0 -0.00020 0.00006 -0.00026 0.00018 0.00010 105 5D+1 0.00000 0.00000 0.00005 -0.00022 -0.00086 106 5D-1 0.00000 0.00002 -0.00022 -0.00073 -0.00098 107 5D+2 -0.00124 0.00009 -0.00029 -0.00026 0.00040 108 5D-2 -0.00182 0.00003 0.00014 0.00058 0.00096 109 7 Br 1S -0.00941 -0.00004 -0.00005 -0.00318 0.00157 110 2S -0.02232 0.00060 -0.00193 -0.00939 0.00799 111 3PX -0.06312 -0.00294 0.01235 -0.02671 0.00648 112 3PY 0.03649 0.00029 -0.00029 0.00758 0.00409 113 3PZ 0.00000 0.00232 -0.01058 0.01611 -0.00205 114 4PX -0.04635 -0.00115 0.00650 -0.02422 0.00959 115 4PY 0.02563 0.00085 -0.00152 0.00602 0.00396 116 4PZ 0.00000 0.00138 -0.00801 0.01635 -0.00198 117 8 Br 1S 0.00089 -0.00004 -0.00005 0.00318 -0.00157 118 2S 0.00368 0.00060 -0.00193 0.00939 -0.00800 119 3PX 0.00052 0.00294 -0.01235 -0.02671 0.00648 120 3PY 0.00097 -0.00029 0.00029 0.00758 0.00409 121 3PZ 0.00000 0.00232 -0.01058 -0.01611 0.00206 122 4PX -0.00034 0.00115 -0.00650 -0.02422 0.00959 123 4PY 0.00159 -0.00085 0.00152 0.00602 0.00396 124 4PZ 0.00000 0.00138 -0.00801 -0.01635 0.00198 41 42 43 44 45 41 2PZ 2.10842 42 3S 0.03994 1.16554 43 3PX 0.00000 -0.00001 0.93348 44 3PY 0.00000 0.00000 -0.05045 1.04305 45 3PZ -0.31216 -0.09794 -0.00001 0.00000 0.95002 46 4S 0.01998 0.50557 -0.00002 -0.00001 -0.05846 47 4PX 0.00001 -0.00001 0.40630 -0.05888 -0.00002 48 4PY 0.00000 0.00000 -0.05541 0.52401 0.00000 49 4PZ -0.18479 -0.05780 -0.00002 0.00000 0.42128 50 5D 0 -0.01295 0.00157 0.00000 0.00000 0.03432 51 5D+1 0.00000 0.00000 0.04581 0.00610 0.00000 52 5D-1 0.00000 0.00000 0.00610 0.03340 0.00000 53 5D+2 -0.00241 0.00855 0.00000 0.00000 0.00627 54 5D-2 -0.00234 0.00840 0.00000 0.00000 0.00613 55 4 Cl 1S 0.00212 -0.00168 0.00000 0.00000 -0.00547 56 2S -0.00976 0.00430 0.00000 0.00000 0.02513 57 2PX 0.00000 0.00000 0.01716 0.00122 0.00000 58 2PY 0.00000 0.00000 0.00107 0.01546 0.00000 59 2PZ 0.02492 -0.01973 0.00000 0.00000 -0.06733 60 3S 0.01973 -0.00134 0.00000 0.00000 -0.04921 61 3PX 0.00000 0.00000 -0.04398 -0.00371 -0.00001 62 3PY 0.00000 0.00000 -0.00371 -0.03701 0.00000 63 3PZ -0.06733 0.04921 -0.00001 0.00000 0.18307 64 4S 0.02333 0.01028 0.00000 0.00000 -0.06446 65 4PX 0.00000 0.00000 -0.01804 0.00580 -0.00001 66 4PY 0.00000 0.00000 0.00970 -0.03700 0.00000 67 4PZ -0.04460 0.02001 0.00000 0.00000 0.11386 68 5D 0 -0.00343 -0.00319 0.00000 0.00000 0.00930 69 5D+1 0.00000 0.00000 -0.00257 0.00050 0.00000 70 5D-1 0.00000 0.00000 0.00041 -0.00379 0.00000 71 5D+2 0.00120 -0.00042 0.00000 0.00000 -0.00330 72 5D-2 0.00109 -0.00011 0.00000 0.00000 -0.00296 73 5 Cl 1S 0.00033 -0.00094 -0.00140 -0.00275 -0.00078 74 2S -0.00137 0.00238 0.00524 0.01204 0.00315 75 2PX 0.00457 -0.00786 -0.00610 -0.01922 -0.01243 76 2PY 0.00585 -0.01182 -0.01944 -0.02133 -0.01563 77 2PZ 0.00242 -0.01060 -0.01365 -0.01738 -0.00696 78 3S 0.00403 -0.00189 -0.01347 -0.02213 -0.01110 79 3PX -0.01190 0.01801 0.01511 0.05055 0.03248 80 3PY -0.01493 0.02899 0.04995 0.05683 0.04056 81 3PZ -0.00658 0.02619 0.03483 0.04735 0.01977 82 4S -0.00374 0.00784 0.00914 -0.03507 0.01188 83 4PX -0.00793 0.00518 0.00821 0.03455 0.02116 84 4PY -0.00494 0.00851 0.01906 0.03563 0.01231 85 4PZ -0.00394 0.01382 0.02574 0.02697 0.00873 86 5D 0 0.00028 0.00096 0.00072 0.00038 -0.00047 87 5D+1 -0.00036 0.00013 0.00070 0.00239 0.00106 88 5D-1 -0.00051 -0.00073 0.00157 0.00242 0.00126 89 5D+2 0.00000 0.00111 -0.00020 0.00120 0.00035 90 5D-2 -0.00054 -0.00068 0.00109 0.00222 0.00108 91 6 Cl 1S 0.00033 -0.00094 0.00140 0.00275 -0.00078 92 2S -0.00137 0.00238 -0.00524 -0.01204 0.00315 93 2PX -0.00457 0.00786 -0.00610 -0.01922 0.01243 94 2PY -0.00585 0.01182 -0.01944 -0.02134 0.01563 95 2PZ 0.00242 -0.01060 0.01365 0.01738 -0.00696 96 3S 0.00403 -0.00189 0.01347 0.02213 -0.01110 97 3PX 0.01190 -0.01801 0.01511 0.05055 -0.03248 98 3PY 0.01493 -0.02899 0.04994 0.05684 -0.04056 99 3PZ -0.00658 0.02619 -0.03482 -0.04735 0.01977 100 4S -0.00374 0.00784 -0.00914 0.03507 0.01188 101 4PX 0.00793 -0.00518 0.00821 0.03455 -0.02116 102 4PY 0.00494 -0.00851 0.01906 0.03564 -0.01231 103 4PZ -0.00394 0.01382 -0.02574 -0.02697 0.00873 104 5D 0 0.00028 0.00096 -0.00072 -0.00038 -0.00047 105 5D+1 0.00036 -0.00013 0.00070 0.00239 -0.00106 106 5D-1 0.00051 0.00073 0.00157 0.00242 -0.00126 107 5D+2 0.00000 0.00111 0.00020 -0.00120 0.00035 108 5D-2 -0.00054 -0.00068 -0.00109 -0.00222 0.00108 109 7 Br 1S 0.00076 -0.00014 0.00845 -0.00410 -0.00189 110 2S 0.00101 0.00284 0.02956 -0.02236 -0.00237 111 3PX 0.01531 -0.02993 0.07172 -0.01856 -0.04147 112 3PY -0.00271 0.00979 -0.02189 -0.01045 0.00741 113 3PZ -0.00463 0.02009 -0.04320 0.00785 0.01421 114 4PX 0.01388 -0.01942 0.06740 -0.02335 -0.03684 115 4PY 0.00021 0.00688 -0.01395 -0.01124 -0.00126 116 4PZ -0.00433 0.01824 -0.04541 0.00392 0.01007 117 8 Br 1S 0.00076 -0.00013 -0.00845 0.00411 -0.00189 118 2S 0.00101 0.00284 -0.02956 0.02236 -0.00236 119 3PX -0.01531 0.02993 0.07172 -0.01857 0.04147 120 3PY 0.00272 -0.00979 -0.02190 -0.01045 -0.00741 121 3PZ -0.00463 0.02009 0.04320 -0.00785 0.01421 122 4PX -0.01388 0.01942 0.06740 -0.02336 0.03684 123 4PY -0.00021 -0.00689 -0.01396 -0.01124 0.00126 124 4PZ -0.00433 0.01824 0.04541 -0.00393 0.01007 46 47 48 49 50 46 4S 0.24639 47 4PX -0.00001 0.18464 48 4PY 0.00000 -0.04071 0.26741 49 4PZ -0.02431 -0.00001 0.00000 0.19127 50 5D 0 -0.00006 0.00000 0.00000 0.01473 0.00160 51 5D+1 0.00000 0.01909 0.00143 0.00000 0.00000 52 5D-1 0.00000 0.00126 0.01623 0.00000 0.00000 53 5D+2 0.00355 0.00000 0.00000 0.00269 0.00019 54 5D-2 0.00352 0.00000 0.00000 0.00267 0.00020 55 4 Cl 1S 0.00586 0.00000 0.00000 -0.00031 -0.00025 56 2S -0.01548 0.00000 0.00000 0.00620 0.00130 57 2PX 0.00000 0.00369 -0.00469 0.00000 0.00000 58 2PY 0.00000 -0.00323 0.01130 0.00000 0.00000 59 2PZ -0.02333 0.00000 0.00000 -0.04460 0.00343 60 3S 0.01028 0.00000 0.00000 -0.02001 -0.00319 61 3PX 0.00000 -0.01805 0.00970 -0.00001 0.00000 62 3PY 0.00000 0.00580 -0.03700 0.00000 0.00000 63 3PZ 0.06446 -0.00001 0.00000 0.11386 -0.00930 64 4S 0.01681 0.00000 0.00000 -0.02360 -0.00388 65 4PX 0.00000 -0.00736 0.00860 0.00000 0.00000 66 4PY 0.00000 0.00860 -0.02817 0.00000 0.00000 67 4PZ 0.02360 0.00000 0.00000 0.06335 -0.00278 68 5D 0 -0.00388 0.00000 0.00000 0.00277 0.00093 69 5D+1 0.00000 -0.00100 -0.00001 0.00000 0.00000 70 5D-1 0.00000 0.00018 -0.00111 0.00000 0.00000 71 5D+2 0.00050 0.00000 0.00000 -0.00158 0.00001 72 5D-2 0.00039 0.00000 0.00000 -0.00142 0.00002 73 5 Cl 1S 0.00292 0.00115 0.00044 0.00008 -0.00005 74 2S -0.00734 -0.00250 0.00209 -0.00008 0.00015 75 2PX -0.01665 -0.00814 -0.01483 -0.01109 -0.00081 76 2PY -0.00030 -0.00918 -0.01360 -0.00629 -0.00111 77 2PZ -0.01711 -0.01330 -0.00984 -0.00651 -0.00149 78 3S 0.00409 -0.00222 -0.01136 -0.00231 -0.00048 79 3PX 0.05444 0.02789 0.04184 0.03116 0.00229 80 3PY 0.00294 0.02444 0.03310 0.01642 0.00300 81 3PZ 0.04987 0.03827 0.02536 0.01495 0.00369 82 4S 0.00072 0.00634 -0.01532 0.00460 0.00088 83 4PX 0.02471 0.01302 0.02525 0.01745 0.00140 84 4PY 0.00068 0.00877 0.01863 0.00511 0.00093 85 4PZ 0.02468 0.02254 0.01357 0.00691 0.00180 86 5D 0 0.00020 0.00041 0.00041 -0.00018 -0.00001 87 5D+1 -0.00004 0.00014 0.00123 0.00048 0.00001 88 5D-1 -0.00181 -0.00032 0.00105 0.00037 -0.00010 89 5D+2 -0.00040 -0.00011 0.00083 0.00000 0.00005 90 5D-2 -0.00227 -0.00048 0.00041 -0.00026 0.00005 91 6 Cl 1S 0.00292 -0.00115 -0.00044 0.00008 -0.00005 92 2S -0.00734 0.00250 -0.00209 -0.00008 0.00015 93 2PX 0.01665 -0.00814 -0.01483 0.01109 0.00081 94 2PY 0.00030 -0.00918 -0.01360 0.00629 0.00111 95 2PZ -0.01711 0.01330 0.00984 -0.00651 -0.00149 96 3S 0.00408 0.00222 0.01136 -0.00231 -0.00048 97 3PX -0.05443 0.02788 0.04183 -0.03115 -0.00229 98 3PY -0.00295 0.02445 0.03311 -0.01643 -0.00300 99 3PZ 0.04987 -0.03827 -0.02536 0.01495 0.00369 100 4S 0.00073 -0.00634 0.01531 0.00460 0.00088 101 4PX -0.02471 0.01302 0.02524 -0.01745 -0.00140 102 4PY -0.00068 0.00877 0.01863 -0.00511 -0.00093 103 4PZ 0.02468 -0.02254 -0.01357 0.00692 0.00180 104 5D 0 0.00020 -0.00041 -0.00041 -0.00018 -0.00001 105 5D+1 0.00004 0.00014 0.00123 -0.00048 -0.00001 106 5D-1 0.00181 -0.00032 0.00105 -0.00037 0.00010 107 5D+2 -0.00040 0.00011 -0.00083 0.00000 0.00005 108 5D-2 -0.00227 0.00048 -0.00041 -0.00026 0.00005 109 7 Br 1S 0.00216 0.00024 -0.00335 0.00049 -0.00004 110 2S 0.00492 0.00434 -0.01396 0.00202 0.00012 111 3PX -0.02814 0.04543 -0.01173 -0.02664 -0.00321 112 3PY -0.03384 0.00535 -0.00363 -0.00837 0.00074 113 3PZ 0.04356 -0.03601 -0.00765 0.01149 0.00307 114 4PX -0.02346 0.04180 -0.01380 -0.02373 -0.00271 115 4PY -0.02849 0.00669 -0.00496 -0.01049 0.00011 116 4PZ 0.03908 -0.03487 -0.00853 0.00906 0.00269 117 8 Br 1S 0.00217 -0.00024 0.00335 0.00049 -0.00004 118 2S 0.00493 -0.00434 0.01396 0.00202 0.00012 119 3PX 0.02815 0.04543 -0.01173 0.02664 0.00321 120 3PY 0.03385 0.00534 -0.00363 0.00837 -0.00074 121 3PZ 0.04355 0.03601 0.00764 0.01149 0.00307 122 4PX 0.02347 0.04180 -0.01381 0.02373 0.00271 123 4PY 0.02849 0.00668 -0.00496 0.01049 -0.00012 124 4PZ 0.03908 0.03487 0.00852 0.00905 0.00269 51 52 53 54 55 51 5D+1 0.00265 52 5D-1 0.00063 0.00131 53 5D+2 0.00000 0.00000 0.00033 54 5D-2 0.00000 0.00000 0.00005 0.00030 55 4 Cl 1S 0.00000 0.00000 -0.00008 -0.00003 2.16354 56 2S 0.00000 0.00000 0.00021 0.00005 -0.62724 57 2PX -0.00127 0.00005 0.00000 0.00000 0.00000 58 2PY 0.00011 -0.00162 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 -0.00120 -0.00109 -0.00370 60 3S 0.00000 0.00000 -0.00042 -0.00011 0.09398 61 3PX 0.00257 -0.00041 0.00000 0.00000 0.00000 62 3PY -0.00050 0.00379 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00330 0.00296 0.01024 64 4S 0.00000 0.00000 0.00050 0.00039 0.08367 65 4PX 0.00100 -0.00018 0.00000 0.00000 0.00000 66 4PY 0.00001 0.00111 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00158 0.00142 -0.00022 68 5D 0 0.00000 0.00000 0.00001 0.00002 0.00045 69 5D+1 -0.00063 -0.00009 0.00000 0.00000 0.00000 70 5D-1 -0.00009 -0.00040 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00003 -0.00006 0.00113 72 5D-2 0.00000 0.00000 -0.00006 0.00002 0.00114 73 5 Cl 1S -0.00004 -0.00003 -0.00009 0.00007 -0.00006 74 2S 0.00028 0.00045 0.00024 -0.00002 0.00010 75 2PX 0.00051 0.00144 -0.00152 0.00094 -0.00087 76 2PY 0.00052 0.00092 -0.00018 0.00192 -0.00103 77 2PZ -0.00020 0.00038 -0.00039 0.00205 0.00110 78 3S -0.00121 -0.00141 -0.00033 -0.00050 -0.00089 79 3PX -0.00101 -0.00350 0.00380 -0.00251 0.00232 80 3PY -0.00077 -0.00209 0.00077 -0.00473 0.00252 81 3PZ 0.00066 -0.00099 0.00115 -0.00534 -0.00288 82 4S -0.00002 -0.00254 0.00017 -0.00113 0.00265 83 4PX -0.00024 -0.00142 0.00197 -0.00128 -0.00042 84 4PY -0.00016 0.00004 0.00016 -0.00155 0.00029 85 4PZ 0.00077 -0.00044 0.00080 -0.00287 -0.00090 86 5D 0 -0.00011 -0.00013 0.00000 -0.00015 0.00006 87 5D+1 0.00005 0.00008 0.00000 0.00004 0.00000 88 5D-1 0.00014 0.00016 0.00001 0.00020 0.00002 89 5D+2 -0.00024 -0.00015 -0.00004 -0.00023 0.00009 90 5D-2 0.00017 0.00030 -0.00014 0.00012 0.00003 91 6 Cl 1S 0.00004 0.00003 -0.00009 0.00007 -0.00006 92 2S -0.00028 -0.00045 0.00024 -0.00002 0.00010 93 2PX 0.00051 0.00144 0.00152 -0.00094 0.00087 94 2PY 0.00052 0.00092 0.00018 -0.00192 0.00103 95 2PZ 0.00020 -0.00038 -0.00039 0.00205 0.00110 96 3S 0.00121 0.00141 -0.00033 -0.00050 -0.00089 97 3PX -0.00101 -0.00350 -0.00380 0.00251 -0.00232 98 3PY -0.00077 -0.00209 -0.00077 0.00473 -0.00252 99 3PZ -0.00066 0.00099 0.00115 -0.00534 -0.00288 100 4S 0.00002 0.00254 0.00017 -0.00113 0.00265 101 4PX -0.00024 -0.00142 -0.00197 0.00128 0.00042 102 4PY -0.00016 0.00004 -0.00016 0.00155 -0.00029 103 4PZ -0.00077 0.00044 0.00080 -0.00287 -0.00090 104 5D 0 0.00011 0.00013 0.00000 -0.00015 0.00006 105 5D+1 0.00005 0.00008 0.00000 -0.00004 0.00000 106 5D-1 0.00014 0.00016 -0.00001 -0.00020 -0.00002 107 5D+2 0.00024 0.00015 -0.00004 -0.00023 0.00009 108 5D-2 -0.00017 -0.00030 -0.00014 0.00012 0.00003 109 7 Br 1S 0.00072 -0.00020 -0.00029 -0.00008 -0.00004 110 2S 0.00276 -0.00109 -0.00128 -0.00009 0.00060 111 3PX -0.00328 0.00150 0.00430 -0.00286 -0.00294 112 3PY -0.00048 0.00059 -0.00157 -0.00186 0.00029 113 3PZ 0.00017 -0.00087 -0.00430 0.00097 -0.00232 114 4PX -0.00192 0.00112 0.00323 -0.00245 -0.00115 115 4PY -0.00087 0.00066 -0.00077 -0.00183 0.00085 116 4PZ -0.00014 -0.00102 -0.00406 0.00104 -0.00138 117 8 Br 1S -0.00072 0.00020 -0.00029 -0.00008 -0.00004 118 2S -0.00276 0.00109 -0.00128 -0.00009 0.00060 119 3PX -0.00328 0.00150 -0.00430 0.00286 0.00294 120 3PY -0.00048 0.00059 0.00157 0.00186 -0.00029 121 3PZ -0.00017 0.00087 -0.00430 0.00097 -0.00232 122 4PX -0.00192 0.00112 -0.00322 0.00245 0.00115 123 4PY -0.00087 0.00066 0.00078 0.00183 -0.00085 124 4PZ 0.00014 0.00102 -0.00406 0.00104 -0.00138 56 57 58 59 60 56 2S 2.40803 57 2PX 0.00000 2.10519 58 2PY 0.00000 -0.00762 2.12148 59 2PZ 0.01508 0.00000 0.00000 2.10842 60 3S -0.49524 0.00000 0.00000 -0.03994 1.16554 61 3PX 0.00000 -0.30391 0.02008 0.00000 0.00000 62 3PY 0.00000 0.02024 -0.34713 0.00000 0.00000 63 3PZ -0.04121 0.00000 0.00000 -0.31215 0.09794 64 4S -0.31618 -0.00001 -0.00001 -0.01998 0.50557 65 4PX 0.00000 -0.18586 0.01922 0.00000 0.00000 66 4PY 0.00000 0.01784 -0.22547 0.00000 0.00000 67 4PZ -0.01150 0.00001 0.00001 -0.18479 0.05780 68 5D 0 -0.00155 0.00000 0.00000 0.01295 0.00157 69 5D+1 0.00000 0.01744 0.00236 0.00000 0.00000 70 5D-1 0.00000 0.00239 0.01268 0.00000 0.00000 71 5D+2 -0.00468 0.00000 0.00000 0.00241 0.00855 72 5D-2 -0.00463 0.00000 0.00000 0.00234 0.00840 73 5 Cl 1S 0.00010 0.00054 0.00104 -0.00033 -0.00094 74 2S -0.00022 -0.00192 -0.00445 0.00137 0.00238 75 2PX 0.00391 0.00237 0.00720 -0.00457 -0.00786 76 2PY 0.00420 0.00735 0.00796 -0.00585 -0.01182 77 2PZ -0.00499 -0.00519 -0.00628 0.00242 0.01060 78 3S 0.00251 0.00629 0.00990 -0.00403 -0.00189 79 3PX -0.01076 -0.00628 -0.01904 0.01190 0.01801 80 3PY -0.01036 -0.01882 -0.02087 0.01493 0.02899 81 3PZ 0.01314 0.01356 0.01689 -0.00658 -0.02619 82 4S -0.00738 -0.00701 0.00862 0.00374 0.00784 83 4PX -0.00100 -0.00135 -0.01211 0.00793 0.00518 84 4PY -0.00192 -0.00585 -0.01302 0.00494 0.00851 85 4PZ 0.00554 0.00872 0.01025 -0.00394 -0.01382 86 5D 0 -0.00026 -0.00018 -0.00010 -0.00028 0.00096 87 5D+1 0.00005 0.00022 0.00086 -0.00036 -0.00013 88 5D-1 -0.00022 0.00073 0.00098 -0.00051 0.00073 89 5D+2 -0.00029 0.00026 -0.00040 0.00000 0.00111 90 5D-2 0.00014 -0.00058 -0.00096 0.00054 -0.00068 91 6 Cl 1S 0.00010 -0.00054 -0.00104 -0.00033 -0.00094 92 2S -0.00022 0.00192 0.00445 0.00137 0.00238 93 2PX -0.00391 0.00236 0.00720 0.00457 0.00786 94 2PY -0.00420 0.00735 0.00796 0.00585 0.01182 95 2PZ -0.00499 0.00519 0.00629 0.00242 0.01060 96 3S 0.00251 -0.00629 -0.00990 -0.00403 -0.00189 97 3PX 0.01076 -0.00628 -0.01903 -0.01190 -0.01801 98 3PY 0.01036 -0.01881 -0.02087 -0.01493 -0.02899 99 3PZ 0.01314 -0.01356 -0.01689 -0.00658 -0.02619 100 4S -0.00738 0.00701 -0.00862 0.00374 0.00784 101 4PX 0.00100 -0.00135 -0.01211 -0.00793 -0.00518 102 4PY 0.00192 -0.00585 -0.01302 -0.00494 -0.00850 103 4PZ 0.00554 -0.00872 -0.01025 -0.00394 -0.01382 104 5D 0 -0.00026 0.00018 0.00010 -0.00028 0.00096 105 5D+1 -0.00005 0.00022 0.00086 0.00036 0.00013 106 5D-1 0.00022 0.00073 0.00098 0.00051 -0.00073 107 5D+2 -0.00029 -0.00026 0.00040 0.00000 0.00111 108 5D-2 0.00014 0.00058 0.00096 0.00054 -0.00068 109 7 Br 1S -0.00005 -0.00318 0.00157 -0.00076 -0.00014 110 2S -0.00193 -0.00939 0.00800 -0.00101 0.00284 111 3PX 0.01235 -0.02671 0.00648 -0.01531 -0.02993 112 3PY -0.00029 0.00758 0.00409 0.00271 0.00979 113 3PZ 0.01058 -0.01611 0.00205 -0.00463 -0.02009 114 4PX 0.00650 -0.02422 0.00959 -0.01388 -0.01942 115 4PY -0.00152 0.00602 0.00396 -0.00021 0.00689 116 4PZ 0.00801 -0.01635 0.00198 -0.00433 -0.01824 117 8 Br 1S -0.00005 0.00318 -0.00157 -0.00076 -0.00014 118 2S -0.00193 0.00939 -0.00800 -0.00101 0.00284 119 3PX -0.01235 -0.02671 0.00648 0.01531 0.02993 120 3PY 0.00029 0.00758 0.00409 -0.00272 -0.00979 121 3PZ 0.01058 0.01611 -0.00206 -0.00463 -0.02009 122 4PX -0.00650 -0.02422 0.00959 0.01388 0.01942 123 4PY 0.00152 0.00602 0.00396 0.00021 -0.00689 124 4PZ 0.00801 0.01635 -0.00198 -0.00433 -0.01824 61 62 63 64 65 61 3PX 0.93348 62 3PY -0.05045 1.04305 63 3PZ 0.00000 -0.00001 0.95002 64 4S 0.00003 0.00001 0.05845 0.24640 65 4PX 0.40630 -0.05888 -0.00001 0.00001 0.18465 66 4PY -0.05541 0.52402 -0.00001 0.00001 -0.04071 67 4PZ -0.00002 -0.00001 0.42128 0.02431 -0.00001 68 5D 0 0.00000 0.00000 -0.03432 -0.00006 0.00000 69 5D+1 -0.04581 -0.00610 0.00000 0.00000 -0.01909 70 5D-1 -0.00610 -0.03340 0.00000 0.00000 -0.00126 71 5D+2 0.00000 0.00000 -0.00627 0.00355 0.00000 72 5D-2 0.00000 0.00000 -0.00613 0.00352 0.00000 73 5 Cl 1S -0.00140 -0.00275 0.00078 0.00292 0.00115 74 2S 0.00524 0.01204 -0.00315 -0.00734 -0.00250 75 2PX -0.00610 -0.01922 0.01243 -0.01665 -0.00814 76 2PY -0.01944 -0.02133 0.01563 -0.00030 -0.00918 77 2PZ 0.01365 0.01738 -0.00696 0.01711 0.01330 78 3S -0.01347 -0.02213 0.01110 0.00408 -0.00222 79 3PX 0.01511 0.05055 -0.03248 0.05443 0.02789 80 3PY 0.04994 0.05683 -0.04056 0.00294 0.02445 81 3PZ -0.03483 -0.04734 0.01977 -0.04987 -0.03827 82 4S 0.00914 -0.03507 -0.01188 0.00072 0.00634 83 4PX 0.00821 0.03455 -0.02116 0.02471 0.01303 84 4PY 0.01906 0.03563 -0.01231 0.00068 0.00877 85 4PZ -0.02574 -0.02697 0.00873 -0.02468 -0.02254 86 5D 0 0.00072 0.00038 0.00047 0.00020 0.00041 87 5D+1 -0.00070 -0.00239 0.00106 0.00004 -0.00014 88 5D-1 -0.00157 -0.00242 0.00126 0.00181 0.00032 89 5D+2 -0.00020 0.00120 -0.00035 -0.00040 -0.00011 90 5D-2 0.00109 0.00222 -0.00108 -0.00227 -0.00048 91 6 Cl 1S 0.00140 0.00275 0.00078 0.00292 -0.00115 92 2S -0.00524 -0.01204 -0.00315 -0.00734 0.00250 93 2PX -0.00610 -0.01922 -0.01243 0.01665 -0.00814 94 2PY -0.01944 -0.02134 -0.01563 0.00030 -0.00918 95 2PZ -0.01365 -0.01738 -0.00696 0.01711 -0.01330 96 3S 0.01347 0.02213 0.01110 0.00409 0.00222 97 3PX 0.01510 0.05055 0.03248 -0.05444 0.02788 98 3PY 0.04994 0.05684 0.04056 -0.00294 0.02444 99 3PZ 0.03483 0.04735 0.01977 -0.04987 0.03827 100 4S -0.00914 0.03508 -0.01188 0.00073 -0.00634 101 4PX 0.00820 0.03455 0.02116 -0.02471 0.01302 102 4PY 0.01906 0.03564 0.01231 -0.00068 0.00877 103 4PZ 0.02574 0.02698 0.00873 -0.02468 0.02254 104 5D 0 -0.00072 -0.00038 0.00047 0.00020 -0.00041 105 5D+1 -0.00070 -0.00239 -0.00106 -0.00004 -0.00014 106 5D-1 -0.00157 -0.00242 -0.00126 -0.00181 0.00032 107 5D+2 0.00020 -0.00120 -0.00035 -0.00040 0.00011 108 5D-2 -0.00109 -0.00222 -0.00108 -0.00227 0.00048 109 7 Br 1S 0.00845 -0.00410 0.00189 0.00217 0.00024 110 2S 0.02957 -0.02236 0.00237 0.00492 0.00435 111 3PX 0.07172 -0.01856 0.04147 -0.02815 0.04543 112 3PY -0.02189 -0.01045 -0.00741 -0.03385 0.00535 113 3PZ 0.04320 -0.00785 0.01421 -0.04356 0.03601 114 4PX 0.06740 -0.02336 0.03684 -0.02346 0.04180 115 4PY -0.01395 -0.01124 0.00127 -0.02850 0.00669 116 4PZ 0.04541 -0.00392 0.01007 -0.03908 0.03487 117 8 Br 1S -0.00845 0.00410 0.00189 0.00216 -0.00024 118 2S -0.02956 0.02236 0.00237 0.00492 -0.00434 119 3PX 0.07171 -0.01856 -0.04147 0.02815 0.04543 120 3PY -0.02190 -0.01045 0.00741 0.03384 0.00535 121 3PZ -0.04320 0.00785 0.01421 -0.04355 -0.03601 122 4PX 0.06739 -0.02336 -0.03684 0.02347 0.04180 123 4PY -0.01396 -0.01124 -0.00126 0.02849 0.00668 124 4PZ -0.04541 0.00393 0.01007 -0.03908 -0.03487 66 67 68 69 70 66 4PY 0.26741 67 4PZ -0.00001 0.19127 68 5D 0 0.00000 -0.01473 0.00160 69 5D+1 -0.00143 0.00000 0.00000 0.00265 70 5D-1 -0.01623 0.00000 0.00000 0.00063 0.00131 71 5D+2 0.00000 -0.00269 0.00019 0.00000 0.00000 72 5D-2 0.00000 -0.00267 0.00020 0.00000 0.00000 73 5 Cl 1S 0.00044 -0.00008 -0.00005 0.00004 0.00003 74 2S 0.00209 0.00008 0.00015 -0.00028 -0.00045 75 2PX -0.01483 0.01109 -0.00081 -0.00051 -0.00144 76 2PY -0.01359 0.00629 -0.00111 -0.00052 -0.00092 77 2PZ 0.00984 -0.00651 0.00149 -0.00020 0.00038 78 3S -0.01136 0.00231 -0.00048 0.00121 0.00141 79 3PX 0.04183 -0.03116 0.00229 0.00101 0.00350 80 3PY 0.03310 -0.01643 0.00300 0.00077 0.00209 81 3PZ -0.02535 0.01495 -0.00369 0.00066 -0.00099 82 4S -0.01531 -0.00460 0.00088 0.00002 0.00254 83 4PX 0.02524 -0.01745 0.00140 0.00024 0.00142 84 4PY 0.01863 -0.00511 0.00093 0.00016 -0.00004 85 4PZ -0.01356 0.00692 -0.00180 0.00077 -0.00044 86 5D 0 0.00041 0.00018 -0.00001 0.00011 0.00013 87 5D+1 -0.00123 0.00048 -0.00001 0.00005 0.00008 88 5D-1 -0.00105 0.00037 0.00010 0.00014 0.00016 89 5D+2 0.00083 0.00000 0.00005 0.00024 0.00015 90 5D-2 0.00041 0.00026 0.00005 -0.00017 -0.00030 91 6 Cl 1S -0.00044 -0.00008 -0.00005 -0.00004 -0.00003 92 2S -0.00209 0.00008 0.00015 0.00028 0.00045 93 2PX -0.01483 -0.01109 0.00081 -0.00051 -0.00144 94 2PY -0.01360 -0.00629 0.00111 -0.00052 -0.00092 95 2PZ -0.00984 -0.00651 0.00149 0.00020 -0.00038 96 3S 0.01136 0.00231 -0.00048 -0.00121 -0.00141 97 3PX 0.04183 0.03115 -0.00229 0.00101 0.00350 98 3PY 0.03311 0.01643 -0.00300 0.00077 0.00209 99 3PZ 0.02536 0.01495 -0.00369 -0.00066 0.00099 100 4S 0.01532 -0.00460 0.00088 -0.00002 -0.00254 101 4PX 0.02525 0.01745 -0.00140 0.00024 0.00142 102 4PY 0.01863 0.00511 -0.00093 0.00016 -0.00004 103 4PZ 0.01357 0.00691 -0.00180 -0.00077 0.00044 104 5D 0 -0.00041 0.00018 -0.00001 -0.00011 -0.00013 105 5D+1 -0.00123 -0.00048 0.00001 0.00005 0.00008 106 5D-1 -0.00105 -0.00037 -0.00010 0.00014 0.00016 107 5D+2 -0.00083 0.00000 0.00005 -0.00024 -0.00015 108 5D-2 -0.00041 0.00026 0.00005 0.00017 0.00030 109 7 Br 1S -0.00335 -0.00049 -0.00004 -0.00072 0.00020 110 2S -0.01396 -0.00202 0.00012 -0.00276 0.00109 111 3PX -0.01173 0.02664 -0.00321 0.00328 -0.00150 112 3PY -0.00363 0.00838 0.00074 0.00048 -0.00059 113 3PZ 0.00764 0.01149 -0.00307 0.00017 -0.00087 114 4PX -0.01380 0.02373 -0.00271 0.00192 -0.00112 115 4PY -0.00496 0.01049 0.00011 0.00087 -0.00066 116 4PZ 0.00852 0.00905 -0.00269 -0.00014 -0.00102 117 8 Br 1S 0.00335 -0.00049 -0.00004 0.00072 -0.00020 118 2S 0.01396 -0.00202 0.00012 0.00276 -0.00109 119 3PX -0.01173 -0.02664 0.00321 0.00328 -0.00150 120 3PY -0.00363 -0.00837 -0.00074 0.00048 -0.00059 121 3PZ -0.00764 0.01149 -0.00307 -0.00017 0.00087 122 4PX -0.01380 -0.02373 0.00271 0.00192 -0.00112 123 4PY -0.00496 -0.01049 -0.00012 0.00087 -0.00066 124 4PZ -0.00852 0.00906 -0.00269 0.00014 0.00102 71 72 73 74 75 71 5D+2 0.00033 72 5D-2 0.00005 0.00030 73 5 Cl 1S -0.00009 0.00007 2.16355 74 2S 0.00024 -0.00002 -0.62706 2.40727 75 2PX -0.00152 0.00094 -0.00059 0.00253 2.11869 76 2PY -0.00018 0.00192 -0.00397 0.01790 -0.00290 77 2PZ 0.00039 -0.00205 0.00000 0.00000 0.00000 78 3S -0.00033 -0.00050 0.09414 -0.49424 -0.00527 79 3PX 0.00380 -0.00251 0.00173 -0.00746 -0.33858 80 3PY 0.00077 -0.00473 0.01113 -0.04908 0.00794 81 3PZ -0.00115 0.00534 0.00000 0.00000 0.00000 82 4S 0.00017 -0.00113 0.08015 -0.30546 -0.00971 83 4PX 0.00197 -0.00128 -0.00086 -0.00024 -0.22412 84 4PY 0.00016 -0.00155 0.00214 -0.02234 0.01151 85 4PZ -0.00080 0.00287 0.00000 0.00000 0.00000 86 5D 0 0.00000 -0.00015 -0.00067 0.00271 -0.00120 87 5D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 88 5D-1 -0.00001 -0.00020 0.00000 0.00000 0.00000 89 5D+2 -0.00004 -0.00023 -0.00123 0.00499 0.00174 90 5D-2 -0.00014 0.00012 0.00039 -0.00144 0.01231 91 6 Cl 1S -0.00009 0.00007 -0.00003 0.00006 -0.00012 92 2S 0.00024 -0.00002 0.00006 -0.00012 0.00040 93 2PX 0.00152 -0.00094 0.00012 -0.00040 0.00035 94 2PY 0.00018 -0.00192 0.00017 -0.00075 0.00068 95 2PZ 0.00039 -0.00205 0.00000 0.00000 0.00000 96 3S -0.00033 -0.00050 -0.00049 0.00133 -0.00193 97 3PX -0.00380 0.00251 -0.00028 0.00080 -0.00115 98 3PY -0.00077 0.00473 -0.00045 0.00196 -0.00192 99 3PZ -0.00115 0.00534 0.00000 0.00000 0.00000 100 4S 0.00017 -0.00113 0.00103 -0.00254 0.00118 101 4PX -0.00197 0.00128 -0.00061 0.00177 0.00047 102 4PY -0.00016 0.00155 -0.00009 0.00075 -0.00090 103 4PZ -0.00080 0.00287 0.00000 0.00000 0.00000 104 5D 0 0.00000 -0.00015 0.00001 -0.00004 0.00002 105 5D+1 0.00000 0.00004 0.00000 0.00000 0.00000 106 5D-1 0.00001 0.00020 0.00000 0.00000 0.00000 107 5D+2 -0.00004 -0.00023 0.00000 -0.00003 0.00008 108 5D-2 -0.00014 0.00012 -0.00001 -0.00001 0.00006 109 7 Br 1S -0.00029 -0.00008 0.00006 0.00000 -0.00020 110 2S -0.00128 -0.00009 -0.00066 0.00156 -0.00129 111 3PX 0.00430 -0.00286 -0.00017 0.00106 -0.00140 112 3PY -0.00157 -0.00186 -0.00002 -0.00012 -0.00137 113 3PZ 0.00430 -0.00097 0.00000 0.00000 0.00000 114 4PX 0.00323 -0.00245 -0.00017 0.00079 -0.00015 115 4PY -0.00077 -0.00183 -0.00018 0.00049 -0.00042 116 4PZ 0.00406 -0.00104 0.00000 0.00000 0.00000 117 8 Br 1S -0.00029 -0.00008 0.00009 -0.00050 0.00323 118 2S -0.00128 -0.00009 0.00054 -0.00305 0.01720 119 3PX -0.00430 0.00286 0.00054 -0.00140 -0.00267 120 3PY 0.00157 0.00186 -0.00304 0.01316 0.01745 121 3PZ 0.00430 -0.00097 0.00000 0.00000 0.00000 122 4PX -0.00323 0.00245 -0.00002 0.00128 -0.00050 123 4PY 0.00078 0.00183 -0.00080 0.00678 0.02299 124 4PZ 0.00406 -0.00104 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 2.09584 77 2PZ 0.00000 2.11783 78 3S -0.03749 0.00000 1.15284 79 3PX 0.00807 0.00000 0.01100 1.01693 80 3PY -0.27558 0.00000 0.09517 -0.02113 0.84547 81 3PZ 0.00000 -0.33556 0.00000 0.00000 0.00000 82 4S -0.06243 0.00000 0.49074 0.03254 0.16224 83 4PX 0.00962 0.00000 0.00640 0.51981 -0.02528 84 4PY -0.13802 0.00000 0.06844 -0.03281 0.30516 85 4PZ 0.00000 -0.22714 0.00000 0.00000 -0.00001 86 5D 0 -0.00739 0.00000 -0.00513 0.00329 0.02063 87 5D+1 0.00000 0.00155 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.01252 0.00000 0.00000 0.00000 89 5D+2 -0.01304 0.00000 -0.00947 -0.00445 0.03633 90 5D-2 0.00202 0.00000 0.00258 -0.03224 -0.00578 91 6 Cl 1S -0.00017 0.00000 -0.00049 0.00028 0.00045 92 2S 0.00075 0.00000 0.00133 -0.00080 -0.00196 93 2PX 0.00068 0.00000 0.00193 -0.00115 -0.00192 94 2PY 0.00154 0.00000 0.00170 -0.00174 -0.00402 95 2PZ 0.00000 -0.00174 0.00000 0.00000 0.00000 96 3S -0.00170 0.00000 -0.00174 0.00606 0.00396 97 3PX -0.00174 0.00000 -0.00606 0.00432 0.00493 98 3PY -0.00402 0.00000 -0.00396 0.00493 0.01057 99 3PZ 0.00000 0.00470 0.00000 0.00000 0.00000 100 4S -0.00169 0.00000 0.00130 -0.00743 0.00540 101 4PX -0.00159 0.00000 -0.00431 -0.00374 0.00464 102 4PY -0.00303 0.00000 -0.00195 0.00097 0.00801 103 4PZ 0.00000 0.00260 0.00000 0.00000 0.00000 104 5D 0 0.00010 0.00000 0.00008 -0.00010 -0.00029 105 5D+1 0.00000 -0.00016 0.00000 0.00000 0.00000 106 5D-1 0.00000 -0.00028 0.00000 0.00000 0.00000 107 5D+2 0.00006 0.00000 0.00008 -0.00013 -0.00018 108 5D-2 0.00019 0.00000 -0.00009 -0.00028 -0.00042 109 7 Br 1S -0.00016 0.00000 0.00068 0.00033 0.00033 110 2S -0.00120 0.00000 0.00105 0.00210 0.00250 111 3PX -0.00137 0.00000 0.00053 0.00403 0.00329 112 3PY 0.00146 0.00000 -0.00098 0.00402 -0.00379 113 3PZ 0.00000 0.00238 0.00000 0.00000 0.00000 114 4PX -0.00082 0.00000 0.00054 -0.00067 0.00213 115 4PY 0.00161 0.00000 -0.00108 0.00060 -0.00422 116 4PZ 0.00000 0.00277 0.00000 0.00000 0.00000 117 8 Br 1S -0.00326 0.00000 0.00083 -0.00833 0.00816 118 2S -0.00892 0.00000 0.00740 -0.04767 0.02481 119 3PX 0.01634 0.00000 0.01018 0.01074 -0.04278 120 3PY -0.03242 0.00000 -0.02524 -0.04508 0.08629 121 3PZ 0.00000 0.01125 0.00000 0.00000 0.00000 122 4PX 0.01016 0.00000 0.00219 -0.00421 -0.02728 123 4PY -0.03149 0.00000 -0.01856 -0.06316 0.08096 124 4PZ 0.00000 0.01842 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 1.00517 82 4S 0.00000 0.24045 83 4PX 0.00000 0.01563 0.26827 84 4PY -0.00001 0.06834 -0.02212 0.11398 85 4PZ 0.53244 0.00000 0.00000 0.00000 0.28446 86 5D 0 0.00000 0.00121 0.00136 0.00700 0.00000 87 5D+1 -0.00410 0.00000 0.00000 0.00000 -0.00220 88 5D-1 -0.03298 0.00000 0.00000 0.00000 -0.01731 89 5D+2 0.00000 0.00145 -0.00287 0.01264 0.00000 90 5D-2 0.00000 -0.00060 -0.01613 -0.00116 0.00000 91 6 Cl 1S 0.00000 0.00103 0.00061 0.00009 0.00000 92 2S 0.00000 -0.00254 -0.00177 -0.00075 0.00000 93 2PX 0.00000 -0.00118 0.00047 -0.00090 0.00000 94 2PY 0.00000 0.00169 -0.00159 -0.00303 0.00000 95 2PZ 0.00470 0.00000 0.00000 0.00000 0.00260 96 3S 0.00000 0.00130 0.00431 0.00194 0.00000 97 3PX 0.00000 0.00744 -0.00374 0.00097 0.00000 98 3PY 0.00000 -0.00540 0.00464 0.00801 0.00000 99 3PZ -0.01279 0.00000 0.00000 0.00000 -0.00657 100 4S 0.00000 -0.00081 -0.00294 0.00311 0.00000 101 4PX 0.00000 0.00294 -0.00461 0.00157 0.00000 102 4PY 0.00000 -0.00311 0.00157 0.00499 0.00000 103 4PZ -0.00657 0.00000 0.00000 0.00000 -0.00343 104 5D 0 0.00000 0.00003 -0.00010 -0.00017 0.00000 105 5D+1 0.00040 0.00000 0.00000 0.00000 0.00024 106 5D-1 0.00072 0.00000 0.00000 0.00000 0.00043 107 5D+2 0.00000 0.00031 -0.00019 -0.00024 0.00000 108 5D-2 0.00000 0.00057 -0.00039 -0.00031 0.00000 109 7 Br 1S 0.00000 -0.00155 0.00142 0.00055 0.00000 110 2S 0.00000 -0.00158 0.00407 0.00124 0.00000 111 3PX 0.00000 -0.00941 -0.00058 0.00340 0.00000 112 3PY 0.00000 0.00480 -0.00061 -0.00319 0.00000 113 3PZ -0.00599 0.00000 0.00000 0.00000 -0.00457 114 4PX 0.00000 -0.00601 -0.00271 0.00213 0.00000 115 4PY 0.00000 0.00226 -0.00181 -0.00272 0.00000 116 4PZ -0.00711 0.00000 0.00000 0.00000 -0.00521 117 8 Br 1S 0.00000 0.00400 -0.00536 0.00081 0.00000 118 2S 0.00000 0.01092 -0.02698 0.00438 0.00000 119 3PX 0.00000 -0.03397 -0.00317 -0.00585 0.00000 120 3PY 0.00000 -0.03987 -0.04154 0.04656 0.00000 121 3PZ -0.02543 0.00000 0.00000 0.00000 -0.03787 122 4PX 0.00000 -0.03112 -0.01049 -0.00120 0.00000 123 4PY 0.00000 -0.03471 -0.04854 0.04375 0.00000 124 4PZ -0.05188 0.00000 0.00000 0.00000 -0.05001 86 87 88 89 90 86 5D 0 0.00062 87 5D+1 0.00000 0.00004 88 5D-1 0.00000 0.00016 0.00116 89 5D+2 0.00103 0.00000 0.00000 0.00184 90 5D-2 -0.00027 0.00000 0.00000 -0.00016 0.00120 91 6 Cl 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 92 2S -0.00004 0.00000 0.00000 -0.00003 -0.00001 93 2PX -0.00002 0.00000 0.00000 -0.00008 -0.00006 94 2PY -0.00010 0.00000 0.00000 -0.00006 -0.00019 95 2PZ 0.00000 0.00016 0.00028 0.00000 0.00000 96 3S 0.00008 0.00000 0.00000 0.00008 -0.00009 97 3PX 0.00010 0.00000 0.00000 0.00013 0.00028 98 3PY 0.00029 0.00000 0.00000 0.00018 0.00042 99 3PZ 0.00000 -0.00040 -0.00072 0.00000 0.00000 100 4S 0.00003 0.00000 0.00000 0.00031 0.00057 101 4PX 0.00010 0.00000 0.00000 0.00019 0.00039 102 4PY 0.00017 0.00000 0.00000 0.00024 0.00031 103 4PZ 0.00000 -0.00024 -0.00043 0.00000 0.00000 104 5D 0 -0.00001 0.00000 0.00000 -0.00001 -0.00001 105 5D+1 0.00000 0.00001 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 107 5D+2 -0.00001 0.00000 0.00000 0.00000 -0.00001 108 5D-2 -0.00001 0.00000 0.00000 -0.00001 0.00000 109 7 Br 1S 0.00002 0.00000 0.00000 0.00002 -0.00005 110 2S 0.00011 0.00000 0.00000 0.00013 -0.00021 111 3PX 0.00028 0.00000 0.00000 0.00014 -0.00032 112 3PY -0.00018 0.00000 0.00000 0.00023 -0.00018 113 3PZ 0.00000 -0.00013 -0.00036 0.00000 0.00000 114 4PX 0.00024 0.00000 0.00000 0.00014 -0.00012 115 4PY -0.00014 0.00000 0.00000 0.00019 -0.00010 116 4PZ 0.00000 -0.00014 -0.00034 0.00000 0.00000 117 8 Br 1S 0.00026 0.00000 0.00000 0.00062 0.00036 118 2S 0.00090 0.00000 0.00000 0.00227 0.00211 119 3PX -0.00013 0.00000 0.00000 0.00002 0.00047 120 3PY -0.00173 0.00000 0.00000 -0.00099 -0.00472 121 3PZ 0.00000 0.00124 -0.00212 0.00000 0.00000 122 4PX -0.00033 0.00000 0.00000 -0.00014 0.00026 123 4PY -0.00121 0.00000 0.00000 -0.00012 -0.00310 124 4PZ 0.00000 0.00130 -0.00098 0.00000 0.00000 91 92 93 94 95 91 6 Cl 1S 2.16355 92 2S -0.62706 2.40727 93 2PX 0.00059 -0.00253 2.11869 94 2PY 0.00397 -0.01790 -0.00290 2.09584 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.11783 96 3S 0.09414 -0.49424 0.00527 0.03749 0.00000 97 3PX -0.00173 0.00745 -0.33859 0.00806 0.00000 98 3PY -0.01113 0.04908 0.00793 -0.27557 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.33556 100 4S 0.08015 -0.30546 0.00970 0.06243 0.00000 101 4PX 0.00086 0.00024 -0.22412 0.00961 0.00000 102 4PY -0.00214 0.02234 0.01150 -0.13802 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.22714 104 5D 0 -0.00067 0.00271 0.00120 0.00739 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00154 106 5D-1 0.00000 0.00000 0.00000 0.00000 -0.01252 107 5D+2 -0.00123 0.00499 -0.00174 0.01304 0.00000 108 5D-2 0.00039 -0.00144 -0.01231 -0.00202 0.00000 109 7 Br 1S 0.00009 -0.00050 -0.00323 0.00326 0.00000 110 2S 0.00054 -0.00305 -0.01720 0.00892 0.00000 111 3PX -0.00054 0.00140 -0.00267 0.01635 0.00000 112 3PY 0.00304 -0.01316 0.01745 -0.03241 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.01125 114 4PX 0.00002 -0.00128 -0.00050 0.01016 0.00000 115 4PY 0.00080 -0.00678 0.02299 -0.03148 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.01842 117 8 Br 1S 0.00006 0.00000 0.00020 0.00016 0.00000 118 2S -0.00066 0.00156 0.00129 0.00120 0.00000 119 3PX 0.00017 -0.00106 -0.00140 -0.00137 0.00000 120 3PY 0.00002 0.00012 -0.00137 0.00146 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00238 122 4PX 0.00017 -0.00079 -0.00015 -0.00082 0.00000 123 4PY 0.00018 -0.00049 -0.00042 0.00161 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00277 96 97 98 99 100 96 3S 1.15284 97 3PX -0.01099 1.01694 98 3PY -0.09517 -0.02111 0.84546 99 3PZ 0.00000 0.00000 -0.00001 1.00518 100 4S 0.49074 -0.03252 -0.16224 -0.00001 0.24045 101 4PX -0.00640 0.51981 -0.02525 0.00000 -0.01562 102 4PY -0.06844 -0.03278 0.30515 -0.00001 -0.06834 103 4PZ 0.00000 0.00000 -0.00001 0.53244 0.00000 104 5D 0 -0.00513 -0.00329 -0.02063 0.00000 0.00121 105 5D+1 0.00000 0.00000 0.00000 0.00410 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.03298 0.00000 107 5D+2 -0.00947 0.00445 -0.03633 0.00000 0.00145 108 5D-2 0.00257 0.03224 0.00578 0.00000 -0.00060 109 7 Br 1S 0.00083 0.00833 -0.00816 0.00000 0.00400 110 2S 0.00740 0.04768 -0.02481 0.00000 0.01092 111 3PX -0.01019 0.01075 -0.04279 0.00000 0.03396 112 3PY 0.02524 -0.04509 0.08628 0.00000 0.03987 113 3PZ 0.00000 0.00000 0.00000 -0.02543 0.00000 114 4PX -0.00219 -0.00420 -0.02729 0.00000 0.03111 115 4PY 0.01856 -0.06317 0.08095 0.00000 0.03471 116 4PZ 0.00000 0.00000 0.00000 -0.05188 0.00000 117 8 Br 1S 0.00068 -0.00033 -0.00033 0.00000 -0.00155 118 2S 0.00105 -0.00211 -0.00250 0.00000 -0.00158 119 3PX -0.00053 0.00403 0.00329 0.00000 0.00941 120 3PY 0.00099 0.00402 -0.00379 0.00000 -0.00480 121 3PZ 0.00000 0.00000 0.00000 -0.00599 0.00000 122 4PX -0.00054 -0.00067 0.00212 0.00000 0.00601 123 4PY 0.00108 0.00060 -0.00422 0.00000 -0.00225 124 4PZ 0.00000 0.00000 0.00000 -0.00711 0.00000 101 102 103 104 105 101 4PX 0.26828 102 4PY -0.02210 0.11397 103 4PZ 0.00000 -0.00001 0.28446 104 5D 0 -0.00136 -0.00700 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00220 0.00000 0.00004 106 5D-1 0.00000 0.00000 0.01731 0.00000 0.00016 107 5D+2 0.00287 -0.01264 0.00000 0.00103 0.00000 108 5D-2 0.01613 0.00116 0.00000 -0.00027 0.00000 109 7 Br 1S 0.00536 -0.00081 0.00000 0.00026 0.00000 110 2S 0.02698 -0.00437 0.00000 0.00090 0.00000 111 3PX -0.00316 -0.00585 0.00000 0.00013 0.00000 112 3PY -0.04155 0.04656 0.00000 0.00173 0.00000 113 3PZ 0.00000 0.00000 -0.03787 0.00000 -0.00124 114 4PX -0.01048 -0.00121 0.00000 0.00033 0.00000 115 4PY -0.04854 0.04375 0.00000 0.00121 0.00000 116 4PZ 0.00000 0.00000 -0.05001 0.00000 -0.00130 117 8 Br 1S -0.00142 -0.00055 0.00000 0.00002 0.00000 118 2S -0.00408 -0.00124 0.00000 0.00011 0.00000 119 3PX -0.00058 0.00340 0.00000 -0.00028 0.00000 120 3PY -0.00061 -0.00319 0.00000 0.00018 0.00000 121 3PZ 0.00000 0.00000 -0.00457 0.00000 0.00013 122 4PX -0.00271 0.00213 0.00000 -0.00024 0.00000 123 4PY -0.00181 -0.00272 0.00000 0.00014 0.00000 124 4PZ 0.00000 0.00000 -0.00520 0.00000 0.00014 106 107 108 109 110 106 5D-1 0.00116 107 5D+2 0.00000 0.00184 108 5D-2 0.00000 -0.00016 0.00120 109 7 Br 1S 0.00000 0.00062 0.00036 0.16371 110 2S 0.00000 0.00227 0.00211 0.43781 1.17566 111 3PX 0.00000 -0.00002 -0.00047 -0.02186 -0.09072 112 3PY 0.00000 0.00099 0.00472 0.01606 0.06353 113 3PZ 0.00212 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00014 -0.00026 -0.02703 -0.09540 115 4PY 0.00000 0.00012 0.00310 0.02163 0.07067 116 4PZ 0.00098 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00002 -0.00005 -0.00005 -0.00012 118 2S 0.00000 0.00013 -0.00021 -0.00012 -0.00070 119 3PX 0.00000 -0.00014 0.00032 0.00121 0.00415 120 3PY 0.00000 -0.00023 0.00018 -0.00051 -0.00243 121 3PZ 0.00036 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 -0.00014 0.00012 0.00217 0.00649 123 4PY 0.00000 -0.00019 0.00010 0.00029 -0.00003 124 4PZ 0.00034 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PX 0.51260 112 3PY 0.05926 0.54528 113 3PZ 0.00000 0.00000 0.57945 114 4PX 0.40962 0.09359 0.00000 0.33285 115 4PY 0.09905 0.46010 0.00000 0.11708 0.39474 116 4PZ 0.00000 0.00000 0.53998 0.00000 0.00000 117 8 Br 1S -0.00121 0.00051 0.00000 -0.00217 -0.00029 118 2S -0.00415 0.00243 0.00000 -0.00649 0.00003 119 3PX 0.00936 -0.00266 0.00000 0.00863 -0.00510 120 3PY -0.00266 0.00234 0.00000 -0.00645 -0.00016 121 3PZ 0.00000 0.00000 -0.00814 0.00000 0.00000 122 4PX 0.00863 -0.00645 0.00000 0.00730 -0.00761 123 4PY -0.00510 -0.00015 0.00000 -0.00761 -0.00234 124 4PZ 0.00000 0.00000 -0.00724 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50414 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.43782 1.17567 119 3PX 0.00000 0.02186 0.09072 0.51261 120 3PY 0.00000 -0.01606 -0.06354 0.05926 0.54527 121 3PZ -0.00724 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.02702 0.09539 0.40964 0.09359 123 4PY 0.00000 -0.02163 -0.07068 0.09906 0.46008 124 4PZ -0.00644 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57945 122 4PX 0.00000 0.33288 123 4PY 0.00000 0.11709 0.39472 124 4PZ 0.53998 0.00000 0.00000 0.50414 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.13084 2 2S -0.13203 2.20079 3 2PX 0.00000 0.00000 2.00091 4 2PY 0.00000 0.00000 0.00000 2.00858 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99271 6 3S 0.00014 -0.04507 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00354 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00825 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00207 10 4S -0.00002 0.00008 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00109 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00046 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00122 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00002 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00003 -0.00005 -0.00001 0.00000 26 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 28 4S 0.00000 0.00004 0.00017 0.00002 0.00000 29 4PX 0.00000 0.00008 0.00011 0.00002 0.00000 30 4PY 0.00000 0.00005 0.00001 -0.00001 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00001 -0.00003 0.00000 -0.00005 43 3PX 0.00000 -0.00022 -0.00015 -0.00005 -0.00029 44 3PY 0.00000 -0.00004 -0.00004 0.00000 -0.00005 45 3PZ 0.00000 -0.00021 -0.00026 -0.00004 -0.00019 46 4S 0.00002 -0.00037 -0.00009 -0.00001 -0.00018 47 4PX 0.00005 -0.00178 -0.00030 -0.00016 -0.00100 48 4PY 0.00001 -0.00030 -0.00016 -0.00006 -0.00016 49 4PZ 0.00006 -0.00201 -0.00097 -0.00016 -0.00059 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 -0.00001 0.00000 0.00000 -0.00001 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00001 -0.00003 0.00000 -0.00005 61 3PX 0.00000 -0.00022 -0.00015 -0.00005 -0.00029 62 3PY 0.00000 -0.00004 -0.00004 0.00000 -0.00005 63 3PZ 0.00000 -0.00021 -0.00026 -0.00004 -0.00019 64 4S 0.00002 -0.00037 -0.00009 -0.00001 -0.00018 65 4PX 0.00005 -0.00178 -0.00030 -0.00016 -0.00100 66 4PY 0.00001 -0.00030 -0.00016 -0.00006 -0.00016 67 4PZ 0.00006 -0.00201 -0.00097 -0.00016 -0.00059 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 -0.00001 0.00000 0.00000 -0.00001 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 -0.00008 0.00000 -0.00037 0.00000 79 3PX 0.00000 -0.00004 -0.00009 -0.00005 0.00000 80 3PY 0.00002 -0.00187 -0.00005 -0.00273 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 82 4S 0.00001 0.00015 0.00000 -0.00012 0.00000 83 4PX 0.00000 -0.00016 -0.00048 -0.00012 0.00000 84 4PY 0.00022 -0.00747 -0.00009 -0.00410 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00063 86 5D 0 0.00000 -0.00002 0.00000 -0.00001 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 89 5D+2 0.00000 -0.00004 0.00000 -0.00004 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 118 2S 0.00000 0.00004 -0.00032 -0.00020 0.00000 119 3PX 0.00000 -0.00049 -0.00035 -0.00044 0.00000 120 3PY 0.00000 -0.00027 -0.00042 -0.00009 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 122 4PX 0.00014 -0.00553 -0.00128 -0.00215 0.00000 123 4PY 0.00008 -0.00304 -0.00202 -0.00021 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00059 6 7 8 9 10 6 3S 0.57554 7 3PX 0.00000 0.21044 8 3PY 0.00000 0.00000 0.26030 9 3PZ 0.00000 0.00000 0.00000 0.13690 10 4S -0.02871 0.00000 0.00000 0.00000 0.04267 11 4PX 0.00000 0.00389 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.01226 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00999 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00002 0.00003 0.00000 0.00000 0.00004 21 2PX 0.00000 -0.00005 -0.00001 0.00000 0.00017 22 2PY 0.00000 -0.00001 0.00000 0.00000 0.00002 23 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 24 3S -0.00127 0.00034 0.00000 0.00000 0.00319 25 3PX 0.00034 0.00388 0.00069 0.00000 -0.00626 26 3PY 0.00000 0.00069 -0.00001 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 28 4S 0.00319 -0.00626 0.00000 0.00000 -0.01258 29 4PX 0.00340 -0.00392 0.00045 0.00000 -0.01264 30 4PY -0.00004 0.00054 0.00086 0.00000 -0.00226 31 4PZ 0.00000 0.00000 0.00000 -0.00040 0.00000 32 5D 0 0.00040 0.00074 0.00012 0.00000 0.00005 33 5D+1 0.00000 0.00000 0.00000 -0.00020 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 35 5D+2 0.00012 0.00045 0.00029 0.00000 0.00014 36 5D-2 0.00015 0.00070 0.00000 0.00000 0.00007 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00001 -0.00005 38 2S 0.00004 -0.00025 -0.00004 -0.00047 0.00102 39 2PX -0.00033 -0.00025 -0.00011 -0.00062 0.00014 40 2PY -0.00006 -0.00010 -0.00002 -0.00010 0.00002 41 2PZ -0.00031 -0.00058 -0.00010 -0.00031 0.00003 42 3S -0.00198 0.00388 0.00040 0.00498 -0.00355 43 3PX 0.01181 0.00692 0.00334 0.02051 -0.00031 44 3PY 0.00202 0.00318 0.00112 0.00330 0.00036 45 3PZ 0.01224 0.01932 0.00327 0.00912 -0.00100 46 4S -0.00191 -0.00365 -0.00037 0.00037 -0.00469 47 4PX 0.01524 0.00243 0.00330 0.01695 -0.00289 48 4PY 0.00246 0.00282 0.00173 0.00268 0.00019 49 4PZ 0.01524 0.01597 0.00274 0.00521 -0.00167 50 5D 0 0.00010 0.00038 0.00006 -0.00002 0.00000 51 5D+1 0.00074 0.00022 0.00015 0.00043 0.00000 52 5D-1 0.00011 0.00013 0.00006 0.00007 0.00001 53 5D+2 0.00008 0.00000 0.00007 0.00007 0.00000 54 5D-2 0.00006 0.00002 0.00005 0.00007 0.00000 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00001 -0.00005 56 2S 0.00004 -0.00025 -0.00004 -0.00047 0.00102 57 2PX -0.00033 -0.00025 -0.00011 -0.00061 0.00014 58 2PY -0.00006 -0.00010 -0.00002 -0.00010 0.00002 59 2PZ -0.00031 -0.00058 -0.00010 -0.00031 0.00003 60 3S -0.00198 0.00388 0.00040 0.00498 -0.00355 61 3PX 0.01181 0.00692 0.00334 0.02051 -0.00031 62 3PY 0.00202 0.00318 0.00112 0.00330 0.00036 63 3PZ 0.01223 0.01932 0.00327 0.00912 -0.00100 64 4S -0.00191 -0.00365 -0.00037 0.00037 -0.00469 65 4PX 0.01523 0.00243 0.00330 0.01695 -0.00289 66 4PY 0.00246 0.00282 0.00173 0.00268 0.00019 67 4PZ 0.01524 0.01597 0.00274 0.00521 -0.00167 68 5D 0 0.00010 0.00038 0.00006 -0.00002 0.00000 69 5D+1 0.00074 0.00022 0.00015 0.00043 0.00000 70 5D-1 0.00011 0.00013 0.00006 0.00007 0.00001 71 5D+2 0.00008 0.00000 0.00007 0.00007 0.00000 72 5D-2 0.00006 0.00002 0.00005 0.00007 0.00000 73 5 Cl 1S 0.00001 0.00000 0.00005 0.00000 -0.00011 74 2S -0.00021 -0.00002 -0.00208 0.00000 0.00227 75 2PX -0.00002 -0.00026 -0.00008 0.00000 -0.00003 76 2PY -0.00177 -0.00006 -0.00351 0.00000 0.00004 77 2PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 78 3S 0.00031 0.00019 0.02096 0.00000 -0.00531 79 3PX 0.00046 0.00949 0.00226 0.00000 0.00167 80 3PY 0.05973 0.00174 0.09489 0.00000 -0.00017 81 3PZ 0.00000 0.00000 0.00000 0.01265 0.00000 82 4S -0.01563 -0.00030 -0.01627 0.00000 -0.00475 83 4PX 0.00024 0.01346 0.00182 0.00000 0.00249 84 4PY 0.05664 0.00137 0.04813 0.00000 -0.00064 85 4PZ 0.00000 0.00000 0.00000 0.01838 0.00000 86 5D 0 0.00049 0.00001 0.00046 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00050 0.00000 89 5D+2 0.00138 0.00009 0.00128 0.00000 -0.00003 90 5D-2 0.00005 0.00047 0.00016 0.00000 0.00002 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00002 97 3PX 0.00000 -0.00001 -0.00001 0.00000 -0.00064 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S -0.00001 0.00009 -0.00003 0.00000 0.00000 101 4PX -0.00001 -0.00004 -0.00010 0.00000 -0.00165 102 4PY 0.00001 0.00007 -0.00004 0.00000 0.00029 103 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00007 110 2S 0.00000 0.00001 0.00000 0.00000 0.00044 111 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00017 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX -0.00002 -0.00015 0.00000 0.00000 -0.00096 115 4PY 0.00000 0.00001 0.00000 0.00000 0.00010 116 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 117 8 Br 1S -0.00066 0.00154 0.00090 0.00000 -0.00204 118 2S -0.01064 0.00157 0.00049 0.00000 -0.00856 119 3PX 0.02600 0.01867 0.03146 0.00000 0.00264 120 3PY 0.01821 0.02916 0.00355 0.00000 -0.00620 121 3PZ 0.00000 0.00000 0.00000 0.00769 0.00000 122 4PX 0.04866 0.01682 0.04480 0.00000 0.00787 123 4PY 0.03473 0.04050 0.00076 0.00000 -0.01442 124 4PZ 0.00000 0.00000 0.00000 0.02074 0.00000 11 12 13 14 15 11 4PX 0.04337 12 4PY 0.00000 0.02292 13 4PZ 0.00000 0.00000 0.02012 14 5D 0 0.00000 0.00000 0.00000 0.00891 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.01534 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00008 0.00005 0.00000 0.00000 0.00000 21 2PX 0.00011 0.00001 0.00000 0.00000 0.00000 22 2PY 0.00002 -0.00001 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00340 -0.00004 0.00000 0.00040 0.00000 25 3PX -0.00392 0.00054 0.00000 0.00074 0.00000 26 3PY 0.00045 0.00086 0.00000 0.00012 0.00000 27 3PZ 0.00000 0.00000 -0.00040 0.00000 -0.00020 28 4S -0.01264 -0.00226 0.00000 0.00005 0.00000 29 4PX -0.00574 -0.00231 0.00000 -0.00007 0.00000 30 4PY -0.00231 0.00129 0.00000 -0.00001 0.00000 31 4PZ 0.00000 0.00000 0.00061 0.00000 -0.00017 32 5D 0 -0.00007 -0.00001 0.00000 -0.00008 0.00000 33 5D+1 0.00000 0.00000 -0.00017 0.00000 -0.00001 34 5D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 35 5D+2 0.00003 0.00017 0.00000 0.00006 0.00000 36 5D-2 0.00010 0.00000 0.00000 0.00006 0.00000 37 3 Cl 1S -0.00004 0.00000 -0.00003 0.00000 0.00000 38 2S 0.00101 0.00009 0.00083 -0.00004 -0.00019 39 2PX -0.00002 0.00001 0.00008 -0.00007 -0.00015 40 2PY 0.00001 -0.00008 0.00001 -0.00001 -0.00005 41 2PZ 0.00005 0.00000 0.00000 0.00000 -0.00019 42 3S -0.00460 -0.00038 -0.00370 0.00060 0.00282 43 3PX 0.00063 0.00017 -0.00126 0.00297 0.00469 44 3PY 0.00015 0.00332 -0.00022 0.00047 0.00197 45 3PZ -0.00149 -0.00001 0.00027 0.00006 0.00624 46 4S -0.00627 -0.00130 -0.00609 0.00032 0.00204 47 4PX 0.00272 -0.00013 -0.00251 0.00241 0.00159 48 4PY -0.00007 0.00563 -0.00046 0.00040 0.00135 49 4PZ -0.00242 -0.00023 0.00172 0.00037 0.00269 50 5D 0 -0.00002 0.00000 0.00003 0.00002 0.00004 51 5D+1 0.00000 0.00000 0.00000 0.00004 0.00019 52 5D-1 0.00000 0.00003 0.00000 0.00001 0.00006 53 5D+2 0.00000 -0.00001 0.00000 -0.00001 0.00001 54 5D-2 0.00000 0.00000 0.00000 -0.00001 0.00003 55 4 Cl 1S -0.00004 0.00000 -0.00003 0.00000 0.00000 56 2S 0.00101 0.00009 0.00083 -0.00004 -0.00019 57 2PX -0.00002 0.00001 0.00008 -0.00007 -0.00015 58 2PY 0.00001 -0.00008 0.00001 -0.00001 -0.00005 59 2PZ 0.00005 0.00000 0.00000 0.00000 -0.00019 60 3S -0.00460 -0.00038 -0.00370 0.00060 0.00281 61 3PX 0.00063 0.00017 -0.00126 0.00297 0.00468 62 3PY 0.00015 0.00332 -0.00022 0.00047 0.00197 63 3PZ -0.00149 -0.00001 0.00027 0.00006 0.00624 64 4S -0.00627 -0.00130 -0.00609 0.00032 0.00204 65 4PX 0.00272 -0.00013 -0.00251 0.00240 0.00159 66 4PY -0.00007 0.00563 -0.00046 0.00040 0.00135 67 4PZ -0.00242 -0.00023 0.00172 0.00037 0.00269 68 5D 0 -0.00002 0.00000 0.00003 0.00002 0.00004 69 5D+1 0.00000 0.00000 0.00000 0.00004 0.00019 70 5D-1 0.00000 0.00003 0.00000 0.00001 0.00006 71 5D+2 0.00000 -0.00001 0.00000 -0.00001 0.00001 72 5D-2 0.00000 0.00000 0.00000 -0.00001 0.00003 73 5 Cl 1S 0.00001 -0.00011 0.00000 0.00000 0.00000 74 2S -0.00010 0.00244 0.00000 -0.00018 0.00000 75 2PX -0.00038 0.00001 0.00000 -0.00001 0.00000 76 2PY -0.00001 0.00012 0.00000 -0.00026 0.00000 77 2PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 78 3S 0.00006 -0.00742 0.00000 0.00181 0.00000 79 3PX 0.01800 -0.00042 0.00000 0.00016 0.00000 80 3PY 0.00029 -0.00309 0.00000 0.00528 0.00000 81 3PZ 0.00000 0.00000 0.01043 0.00000 0.00018 82 4S -0.00023 -0.00709 0.00000 0.00020 0.00000 83 4PX 0.02761 -0.00033 0.00000 0.00004 0.00000 84 4PY 0.00034 -0.00183 0.00000 0.00104 0.00000 85 4PZ 0.00000 0.00000 0.01600 0.00000 0.00016 86 5D 0 0.00000 0.00000 0.00000 0.00008 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00001 88 5D-1 0.00000 0.00000 0.00011 0.00000 0.00000 89 5D+2 0.00001 0.00001 0.00000 0.00014 0.00000 90 5D-2 0.00018 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 -0.00004 0.00000 0.00000 0.00000 93 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00013 0.00000 0.00000 0.00000 97 3PX -0.00072 -0.00017 0.00000 0.00000 0.00000 98 3PY -0.00001 0.00004 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 100 4S 0.00003 -0.00012 0.00000 0.00000 0.00000 101 4PX -0.00133 -0.00036 0.00000 -0.00001 0.00000 102 4PY 0.00002 -0.00004 0.00000 -0.00001 0.00000 103 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00016 0.00000 0.00000 0.00000 0.00000 110 2S 0.00092 -0.00001 0.00000 0.00000 0.00000 111 3PX -0.00050 0.00003 0.00000 0.00000 0.00000 112 3PY 0.00004 0.00004 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 114 4PX -0.00199 0.00009 0.00000 -0.00003 0.00000 115 4PY 0.00015 0.00018 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 117 8 Br 1S 0.00076 -0.00077 0.00000 0.00032 0.00000 118 2S 0.00292 -0.00273 0.00000 0.00095 0.00000 119 3PX -0.00142 0.00257 0.00000 0.00267 0.00000 120 3PY 0.00599 0.00378 0.00000 0.00131 0.00000 121 3PZ 0.00000 0.00000 0.01005 0.00000 0.00328 122 4PX 0.00255 0.00682 0.00000 0.00139 0.00000 123 4PY 0.01265 0.01354 0.00000 0.00060 0.00000 124 4PZ 0.00000 0.00000 0.02626 0.00000 0.00678 16 17 18 19 20 16 5D-1 0.01221 17 5D+2 0.00000 0.01970 18 5D-2 0.00000 0.00000 0.02172 19 2 Al 1S 0.00000 0.00000 0.00000 2.13084 20 2S 0.00000 0.00000 0.00000 -0.13203 2.20079 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00012 0.00015 0.00014 -0.04507 25 3PX 0.00000 0.00045 0.00070 0.00000 0.00000 26 3PY 0.00000 0.00029 0.00000 0.00000 0.00000 27 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.00014 0.00007 -0.00002 0.00008 29 4PX 0.00000 0.00003 0.00010 0.00000 0.00000 30 4PY 0.00000 0.00017 0.00000 0.00000 0.00000 31 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00006 0.00006 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00002 0.00019 0.00000 0.00000 36 5D-2 0.00000 0.00019 0.00001 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S -0.00003 -0.00002 -0.00002 0.00000 0.00000 39 2PX -0.00005 -0.00001 -0.00004 0.00000 0.00000 40 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 41 2PZ -0.00003 -0.00006 -0.00005 0.00000 0.00000 42 3S 0.00048 0.00036 0.00040 0.00000 0.00001 43 3PX 0.00203 0.00009 0.00114 0.00000 -0.00022 44 3PY 0.00047 0.00149 0.00047 0.00000 -0.00004 45 3PZ 0.00107 0.00216 0.00202 0.00000 -0.00021 46 4S 0.00032 0.00031 0.00025 0.00002 -0.00037 47 4PX 0.00138 -0.00019 0.00046 0.00005 -0.00178 48 4PY 0.00117 0.00149 0.00090 0.00001 -0.00030 49 4PZ 0.00046 0.00137 0.00127 0.00006 -0.00201 50 5D 0 0.00001 0.00008 0.00007 0.00000 0.00000 51 5D+1 0.00007 0.00000 0.00002 0.00000 -0.00001 52 5D-1 0.00001 0.00004 0.00001 0.00000 0.00000 53 5D+2 0.00003 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S -0.00003 -0.00002 -0.00002 0.00000 0.00000 57 2PX -0.00005 -0.00001 -0.00004 0.00000 0.00000 58 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 59 2PZ -0.00003 -0.00006 -0.00005 0.00000 0.00000 60 3S 0.00048 0.00036 0.00040 0.00000 0.00001 61 3PX 0.00203 0.00009 0.00114 0.00000 -0.00022 62 3PY 0.00047 0.00149 0.00047 0.00000 -0.00004 63 3PZ 0.00107 0.00216 0.00202 0.00000 -0.00021 64 4S 0.00032 0.00031 0.00025 0.00002 -0.00037 65 4PX 0.00138 -0.00019 0.00046 0.00005 -0.00178 66 4PY 0.00117 0.00149 0.00090 0.00001 -0.00030 67 4PZ 0.00046 0.00137 0.00127 0.00006 -0.00201 68 5D 0 0.00001 0.00008 0.00007 0.00000 0.00000 69 5D+1 0.00007 0.00000 0.00002 0.00000 -0.00001 70 5D-1 0.00001 0.00004 0.00001 0.00000 0.00000 71 5D+2 0.00003 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00002 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00063 -0.00004 0.00000 0.00000 75 2PX 0.00000 -0.00005 -0.00020 0.00000 0.00000 76 2PY 0.00000 -0.00090 -0.00008 0.00000 0.00000 77 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00628 0.00040 0.00000 0.00000 79 3PX 0.00000 0.00139 0.00875 0.00000 0.00000 80 3PY 0.00000 0.01856 0.00199 0.00000 0.00000 81 3PZ 0.00946 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00127 0.00014 0.00000 0.00000 83 4PX 0.00000 0.00075 0.00950 0.00000 0.00000 84 4PY 0.00000 0.00367 0.00073 0.00000 0.00000 85 4PZ 0.01049 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00012 0.00000 0.00000 0.00000 87 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00030 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00042 0.00008 0.00000 0.00000 90 5D-2 0.00000 0.00010 0.00021 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 -0.00008 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.00004 98 3PY 0.00000 0.00000 0.00000 0.00002 -0.00187 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00001 0.00015 101 4PX 0.00000 0.00000 -0.00002 0.00000 -0.00016 102 4PY 0.00000 0.00000 -0.00001 0.00022 -0.00747 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00002 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 -0.00004 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00004 111 3PX 0.00000 0.00000 0.00000 0.00000 -0.00049 112 3PY 0.00000 0.00000 0.00000 0.00000 -0.00027 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 -0.00003 0.00000 0.00014 -0.00553 115 4PY 0.00000 0.00000 0.00000 0.00008 -0.00304 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00007 0.00112 0.00000 0.00000 118 2S 0.00000 0.00024 0.00367 0.00000 0.00000 119 3PX 0.00000 0.00030 0.01127 0.00000 0.00000 120 3PY 0.00000 0.00559 0.00416 0.00000 0.00000 121 3PZ 0.00185 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00205 0.00676 0.00000 0.00000 123 4PY 0.00000 0.00852 0.00144 0.00000 0.00000 124 4PZ 0.00407 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PX 2.00091 22 2PY 0.00000 2.00858 23 2PZ 0.00000 0.00000 1.99271 24 3S 0.00000 0.00000 0.00000 0.57554 25 3PX -0.00355 0.00000 0.00000 0.00000 0.21045 26 3PY 0.00000 -0.00825 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00207 0.00000 0.00000 28 4S 0.00000 0.00000 0.00000 -0.02871 0.00000 29 4PX -0.00109 0.00000 0.00000 0.00000 0.00388 30 4PY 0.00000 -0.00046 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 -0.00122 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00004 -0.00025 39 2PX 0.00000 0.00000 0.00000 -0.00033 -0.00025 40 2PY 0.00000 0.00000 0.00000 -0.00006 -0.00010 41 2PZ 0.00000 0.00000 0.00000 -0.00031 -0.00058 42 3S -0.00003 0.00000 -0.00005 -0.00198 0.00388 43 3PX -0.00015 -0.00005 -0.00029 0.01181 0.00692 44 3PY -0.00004 0.00000 -0.00005 0.00202 0.00318 45 3PZ -0.00026 -0.00004 -0.00019 0.01223 0.01931 46 4S -0.00009 -0.00001 -0.00018 -0.00191 -0.00364 47 4PX -0.00030 -0.00016 -0.00100 0.01523 0.00243 48 4PY -0.00016 -0.00006 -0.00016 0.00246 0.00282 49 4PZ -0.00097 -0.00016 -0.00059 0.01524 0.01597 50 5D 0 0.00000 0.00000 0.00000 0.00010 0.00038 51 5D+1 0.00000 0.00000 -0.00001 0.00074 0.00022 52 5D-1 0.00000 0.00000 0.00000 0.00011 0.00013 53 5D+2 0.00000 0.00000 0.00000 0.00008 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00006 0.00002 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00004 -0.00025 57 2PX 0.00000 0.00000 0.00000 -0.00033 -0.00025 58 2PY 0.00000 0.00000 0.00000 -0.00006 -0.00010 59 2PZ 0.00000 0.00000 0.00000 -0.00031 -0.00058 60 3S -0.00003 0.00000 -0.00005 -0.00198 0.00388 61 3PX -0.00015 -0.00005 -0.00029 0.01181 0.00692 62 3PY -0.00004 0.00000 -0.00005 0.00202 0.00318 63 3PZ -0.00026 -0.00004 -0.00019 0.01224 0.01932 64 4S -0.00009 -0.00001 -0.00018 -0.00191 -0.00365 65 4PX -0.00030 -0.00016 -0.00100 0.01523 0.00243 66 4PY -0.00016 -0.00006 -0.00016 0.00246 0.00282 67 4PZ -0.00097 -0.00016 -0.00059 0.01524 0.01597 68 5D 0 0.00000 0.00000 0.00000 0.00010 0.00038 69 5D+1 0.00000 0.00000 -0.00001 0.00074 0.00022 70 5D-1 0.00000 0.00000 0.00000 0.00011 0.00013 71 5D+2 0.00000 0.00000 0.00000 0.00008 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00006 0.00002 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 -0.00001 0.00009 83 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00004 84 4PY 0.00000 0.00000 0.00000 0.00001 0.00007 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00021 -0.00002 93 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00026 94 2PY 0.00000 0.00000 0.00000 -0.00177 -0.00006 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00037 0.00000 0.00031 0.00019 97 3PX -0.00009 -0.00005 0.00000 0.00046 0.00949 98 3PY -0.00005 -0.00273 0.00000 0.05973 0.00174 99 3PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 100 4S 0.00000 -0.00012 0.00000 -0.01563 -0.00030 101 4PX -0.00048 -0.00012 0.00000 0.00024 0.01346 102 4PY -0.00009 -0.00410 0.00000 0.05664 0.00137 103 4PZ 0.00000 0.00000 -0.00063 0.00000 0.00000 104 5D 0 0.00000 -0.00001 0.00000 0.00049 0.00001 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 107 5D+2 0.00000 -0.00004 0.00000 0.00138 0.00009 108 5D-2 0.00000 0.00000 0.00000 0.00005 0.00047 109 7 Br 1S -0.00001 -0.00001 0.00000 -0.00066 0.00154 110 2S -0.00032 -0.00020 0.00000 -0.01064 0.00157 111 3PX -0.00035 -0.00044 0.00000 0.02600 0.01868 112 3PY -0.00042 -0.00009 0.00000 0.01821 0.02915 113 3PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 114 4PX -0.00128 -0.00215 0.00000 0.04867 0.01683 115 4PY -0.00202 -0.00021 0.00000 0.03472 0.04050 116 4PZ 0.00000 0.00000 -0.00059 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00001 119 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 -0.00002 -0.00015 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.26029 27 3PZ 0.00000 0.13690 28 4S 0.00000 0.00000 0.04267 29 4PX 0.00000 0.00000 0.00000 0.04337 30 4PY -0.01226 0.00000 0.00000 0.00000 0.02292 31 4PZ 0.00000 0.00999 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00001 -0.00005 -0.00004 0.00000 38 2S -0.00004 -0.00047 0.00102 0.00101 0.00009 39 2PX -0.00011 -0.00061 0.00014 -0.00002 0.00001 40 2PY -0.00002 -0.00010 0.00002 0.00001 -0.00008 41 2PZ -0.00010 -0.00031 0.00003 0.00005 0.00000 42 3S 0.00040 0.00498 -0.00355 -0.00460 -0.00038 43 3PX 0.00334 0.02051 -0.00031 0.00063 0.00017 44 3PY 0.00112 0.00330 0.00036 0.00015 0.00332 45 3PZ 0.00327 0.00912 -0.00100 -0.00149 -0.00001 46 4S -0.00037 0.00037 -0.00469 -0.00627 -0.00130 47 4PX 0.00330 0.01695 -0.00289 0.00272 -0.00013 48 4PY 0.00173 0.00268 0.00019 -0.00007 0.00563 49 4PZ 0.00274 0.00521 -0.00167 -0.00242 -0.00023 50 5D 0 0.00006 -0.00002 0.00000 -0.00002 0.00000 51 5D+1 0.00015 0.00043 0.00000 0.00000 0.00000 52 5D-1 0.00006 0.00007 0.00001 0.00000 0.00003 53 5D+2 0.00007 0.00007 0.00000 0.00000 -0.00001 54 5D-2 0.00005 0.00007 0.00000 0.00000 0.00000 55 4 Cl 1S 0.00000 0.00001 -0.00005 -0.00004 0.00000 56 2S -0.00004 -0.00047 0.00102 0.00101 0.00009 57 2PX -0.00011 -0.00061 0.00014 -0.00002 0.00001 58 2PY -0.00002 -0.00010 0.00002 0.00001 -0.00008 59 2PZ -0.00010 -0.00031 0.00003 0.00005 0.00000 60 3S 0.00040 0.00498 -0.00355 -0.00460 -0.00038 61 3PX 0.00334 0.02051 -0.00031 0.00063 0.00017 62 3PY 0.00112 0.00330 0.00036 0.00015 0.00332 63 3PZ 0.00327 0.00912 -0.00100 -0.00149 -0.00001 64 4S -0.00037 0.00037 -0.00469 -0.00627 -0.00130 65 4PX 0.00330 0.01695 -0.00289 0.00272 -0.00013 66 4PY 0.00173 0.00268 0.00019 -0.00007 0.00563 67 4PZ 0.00274 0.00521 -0.00167 -0.00242 -0.00023 68 5D 0 0.00006 -0.00002 0.00000 -0.00002 0.00000 69 5D+1 0.00015 0.00043 0.00000 0.00000 0.00000 70 5D-1 0.00006 0.00007 0.00001 0.00000 0.00003 71 5D+2 0.00007 0.00007 0.00000 0.00000 -0.00001 72 5D-2 0.00005 0.00007 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00004 75 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00002 0.00001 0.00013 79 3PX -0.00001 0.00000 -0.00064 -0.00072 -0.00017 80 3PY 0.00000 0.00000 0.00011 -0.00001 0.00004 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S -0.00003 0.00000 0.00000 0.00003 -0.00012 83 4PX -0.00010 0.00000 -0.00165 -0.00133 -0.00036 84 4PY -0.00004 0.00000 0.00029 0.00002 -0.00004 85 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 -0.00001 -0.00001 0.00000 91 6 Cl 1S 0.00005 0.00000 -0.00011 0.00001 -0.00011 92 2S -0.00208 0.00000 0.00227 -0.00010 0.00244 93 2PX -0.00008 0.00000 -0.00003 -0.00038 0.00001 94 2PY -0.00351 0.00000 0.00004 -0.00001 0.00012 95 2PZ 0.00000 -0.00034 0.00000 0.00000 0.00000 96 3S 0.02096 0.00000 -0.00531 0.00006 -0.00742 97 3PX 0.00225 0.00000 0.00166 0.01800 -0.00042 98 3PY 0.09490 0.00000 -0.00017 0.00029 -0.00309 99 3PZ 0.00000 0.01265 0.00000 0.00000 0.00000 100 4S -0.01627 0.00000 -0.00475 -0.00022 -0.00709 101 4PX 0.00182 0.00000 0.00248 0.02761 -0.00033 102 4PY 0.04813 0.00000 -0.00064 0.00033 -0.00183 103 4PZ 0.00000 0.01838 0.00000 0.00000 0.00000 104 5D 0 0.00046 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00001 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00050 0.00000 0.00000 0.00000 107 5D+2 0.00129 0.00000 -0.00003 0.00001 0.00001 108 5D-2 0.00016 0.00000 0.00002 0.00018 0.00000 109 7 Br 1S 0.00090 0.00000 -0.00204 0.00076 -0.00077 110 2S 0.00049 0.00000 -0.00856 0.00291 -0.00273 111 3PX 0.03145 0.00000 0.00264 -0.00143 0.00257 112 3PY 0.00354 0.00000 -0.00620 0.00599 0.00379 113 3PZ 0.00000 0.00769 0.00000 0.00000 0.00000 114 4PX 0.04480 0.00000 0.00787 0.00254 0.00682 115 4PY 0.00076 0.00000 -0.01442 0.01265 0.01355 116 4PZ 0.00000 0.02074 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00007 0.00016 0.00000 118 2S 0.00000 0.00000 0.00044 0.00092 -0.00001 119 3PX 0.00000 0.00000 -0.00017 -0.00050 0.00003 120 3PY 0.00000 0.00000 0.00002 0.00004 0.00004 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 -0.00096 -0.00199 0.00009 123 4PY 0.00000 0.00000 0.00010 0.00015 0.00018 124 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PZ 0.02012 32 5D 0 0.00000 0.00891 33 5D+1 0.00000 0.00000 0.01534 34 5D-1 0.00000 0.00000 0.00000 0.01221 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.01970 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00003 0.00000 0.00000 0.00000 0.00000 38 2S 0.00083 -0.00004 -0.00019 -0.00003 -0.00002 39 2PX 0.00008 -0.00007 -0.00015 -0.00005 -0.00001 40 2PY 0.00001 -0.00001 -0.00005 0.00000 -0.00003 41 2PZ 0.00000 0.00000 -0.00019 -0.00003 -0.00006 42 3S -0.00370 0.00060 0.00281 0.00048 0.00036 43 3PX -0.00126 0.00297 0.00468 0.00203 0.00009 44 3PY -0.00022 0.00047 0.00197 0.00047 0.00149 45 3PZ 0.00027 0.00006 0.00624 0.00107 0.00216 46 4S -0.00609 0.00032 0.00204 0.00032 0.00031 47 4PX -0.00251 0.00240 0.00159 0.00138 -0.00019 48 4PY -0.00046 0.00040 0.00135 0.00117 0.00149 49 4PZ 0.00172 0.00037 0.00269 0.00046 0.00137 50 5D 0 0.00003 0.00002 0.00004 0.00001 0.00008 51 5D+1 0.00000 0.00004 0.00019 0.00007 0.00000 52 5D-1 0.00000 0.00001 0.00006 0.00001 0.00004 53 5D+2 0.00000 -0.00001 0.00001 0.00003 0.00000 54 5D-2 0.00000 -0.00001 0.00003 0.00000 0.00000 55 4 Cl 1S -0.00003 0.00000 0.00000 0.00000 0.00000 56 2S 0.00083 -0.00004 -0.00019 -0.00003 -0.00002 57 2PX 0.00008 -0.00007 -0.00015 -0.00005 -0.00001 58 2PY 0.00001 -0.00001 -0.00005 0.00000 -0.00003 59 2PZ 0.00000 0.00000 -0.00019 -0.00003 -0.00006 60 3S -0.00370 0.00060 0.00282 0.00048 0.00036 61 3PX -0.00126 0.00297 0.00468 0.00203 0.00009 62 3PY -0.00022 0.00047 0.00197 0.00047 0.00149 63 3PZ 0.00027 0.00006 0.00624 0.00107 0.00216 64 4S -0.00609 0.00032 0.00204 0.00032 0.00031 65 4PX -0.00251 0.00241 0.00159 0.00138 -0.00019 66 4PY -0.00046 0.00040 0.00135 0.00117 0.00149 67 4PZ 0.00172 0.00037 0.00269 0.00046 0.00137 68 5D 0 0.00003 0.00002 0.00004 0.00001 0.00008 69 5D+1 0.00000 0.00004 0.00019 0.00007 0.00000 70 5D-1 0.00000 0.00001 0.00006 0.00001 0.00004 71 5D+2 0.00000 -0.00001 0.00001 0.00003 0.00000 72 5D-2 0.00000 -0.00001 0.00003 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 84 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 92 2S 0.00000 -0.00018 0.00000 0.00000 -0.00063 93 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00005 94 2PY 0.00000 -0.00026 0.00000 0.00000 -0.00090 95 2PZ -0.00024 0.00000 0.00000 -0.00022 0.00000 96 3S 0.00000 0.00181 0.00000 0.00000 0.00628 97 3PX 0.00000 0.00016 0.00000 0.00000 0.00139 98 3PY 0.00000 0.00528 0.00000 0.00000 0.01857 99 3PZ 0.01043 0.00000 0.00018 0.00946 0.00000 100 4S 0.00000 0.00020 0.00000 0.00000 0.00127 101 4PX 0.00000 0.00004 0.00000 0.00000 0.00075 102 4PY 0.00000 0.00104 0.00000 0.00000 0.00367 103 4PZ 0.01600 0.00000 0.00016 0.01049 0.00000 104 5D 0 0.00000 0.00008 0.00000 0.00000 0.00012 105 5D+1 0.00000 0.00000 0.00001 0.00001 0.00000 106 5D-1 0.00011 0.00000 0.00000 0.00030 0.00000 107 5D+2 0.00000 0.00014 0.00000 0.00000 0.00042 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00010 109 7 Br 1S 0.00000 0.00032 0.00000 0.00000 0.00007 110 2S 0.00000 0.00095 0.00000 0.00000 0.00024 111 3PX 0.00000 0.00267 0.00000 0.00000 0.00030 112 3PY 0.00000 0.00131 0.00000 0.00000 0.00559 113 3PZ 0.01005 0.00000 0.00328 0.00185 0.00000 114 4PX 0.00000 0.00139 0.00000 0.00000 0.00205 115 4PY 0.00000 0.00060 0.00000 0.00000 0.00852 116 4PZ 0.02626 0.00000 0.00678 0.00407 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 -0.00003 0.00000 0.00000 -0.00003 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D-2 0.02172 37 3 Cl 1S 0.00000 2.16354 38 2S -0.00002 -0.16760 2.40803 39 2PX -0.00004 0.00000 0.00000 2.10519 40 2PY 0.00000 0.00000 0.00000 0.00000 2.12148 41 2PZ -0.00005 0.00000 0.00000 0.00000 0.00000 42 3S 0.00040 0.00105 -0.16631 0.00000 0.00000 43 3PX 0.00114 0.00000 0.00000 -0.09890 0.00000 44 3PY 0.00047 0.00000 0.00000 0.00000 -0.11297 45 3PZ 0.00202 0.00000 0.00000 0.00000 0.00000 46 4S 0.00025 0.00285 -0.08083 0.00000 0.00000 47 4PX 0.00046 0.00000 0.00000 -0.01327 0.00000 48 4PY 0.00090 0.00000 0.00000 0.00000 -0.01610 49 4PZ 0.00127 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00007 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00002 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00001 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S -0.00002 0.00000 0.00000 0.00000 0.00000 57 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00005 0.00000 0.00000 0.00000 0.00000 60 3S 0.00040 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00114 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00047 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00202 0.00000 0.00000 0.00000 0.00000 64 4S 0.00026 0.00000 -0.00002 0.00000 0.00000 65 4PX 0.00046 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00090 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00127 0.00000 0.00004 0.00000 0.00000 68 5D 0 0.00007 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00002 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00001 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PX -0.00002 0.00000 0.00000 0.00000 0.00001 84 4PY -0.00001 0.00000 0.00000 0.00000 0.00001 85 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00004 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00020 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00008 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00040 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00875 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00199 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00014 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00950 0.00000 0.00000 0.00000 0.00001 102 4PY 0.00073 0.00000 0.00000 0.00000 0.00001 103 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00008 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00021 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00112 0.00000 0.00000 0.00000 0.00000 110 2S 0.00367 0.00000 0.00000 0.00000 0.00000 111 3PX 0.01127 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00416 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00676 0.00000 0.00001 0.00002 0.00000 115 4PY 0.00144 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00001 0.00001 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00001 0.00002 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00001 0.00001 0.00000 41 42 43 44 45 41 2PZ 2.10842 42 3S 0.00000 1.16554 43 3PX 0.00000 0.00000 0.93348 44 3PY 0.00000 0.00000 0.00000 1.04305 45 3PZ -0.10159 0.00000 0.00000 0.00000 0.95002 46 4S 0.00000 0.41754 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.25366 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.32716 0.00000 49 4PZ -0.01319 0.00000 0.00000 0.00000 0.26301 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 -0.00006 61 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 63 3PZ 0.00000 -0.00006 0.00000 0.00000 -0.00054 64 4S 0.00002 0.00016 0.00000 0.00000 -0.00152 65 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 -0.00038 0.00000 67 4PZ 0.00017 -0.00105 0.00000 0.00000 -0.00831 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00001 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 81 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 82 4S 0.00000 0.00005 0.00005 -0.00028 0.00006 83 4PX 0.00000 -0.00006 -0.00005 -0.00052 -0.00019 84 4PY 0.00000 -0.00015 -0.00028 -0.00067 -0.00017 85 4PZ 0.00000 -0.00015 -0.00023 -0.00037 -0.00004 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 98 3PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 99 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 100 4S 0.00000 0.00005 0.00005 -0.00028 0.00006 101 4PX 0.00000 -0.00006 -0.00005 -0.00052 -0.00019 102 4PY 0.00000 -0.00015 -0.00028 -0.00067 -0.00017 103 4PZ 0.00000 -0.00015 -0.00023 -0.00037 -0.00004 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 -0.00007 -0.00001 0.00000 111 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 114 4PX 0.00001 -0.00030 -0.00141 -0.00014 -0.00044 115 4PY 0.00000 -0.00003 -0.00008 -0.00002 0.00000 116 4PZ 0.00000 -0.00014 -0.00054 -0.00001 -0.00003 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 -0.00007 -0.00001 0.00000 119 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 4PX 0.00001 -0.00030 -0.00141 -0.00014 -0.00044 123 4PY 0.00000 -0.00003 -0.00008 -0.00002 0.00000 124 4PZ 0.00000 -0.00014 -0.00054 -0.00001 -0.00003 46 47 48 49 50 46 4S 0.24639 47 4PX 0.00000 0.18464 48 4PY 0.00000 0.00000 0.26741 49 4PZ 0.00000 0.00000 0.00000 0.19127 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00160 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S -0.00002 0.00000 0.00000 0.00004 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00002 0.00000 0.00000 0.00017 0.00000 60 3S 0.00016 0.00000 0.00000 -0.00105 0.00000 61 3PX 0.00000 -0.00018 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 -0.00038 0.00000 0.00000 63 3PZ -0.00152 0.00000 0.00000 -0.00831 0.00001 64 4S 0.00113 0.00000 0.00000 -0.00369 -0.00004 65 4PX 0.00000 -0.00050 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 -0.00190 0.00000 0.00000 67 4PZ -0.00369 0.00000 0.00000 -0.01875 0.00010 68 5D 0 -0.00004 0.00000 0.00000 0.00010 0.00000 69 5D+1 0.00000 0.00001 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00001 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 76 2PY 0.00000 0.00001 0.00001 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 78 3S 0.00003 -0.00003 -0.00020 -0.00002 0.00000 79 3PX -0.00028 -0.00016 -0.00062 -0.00028 0.00000 80 3PY -0.00002 -0.00036 -0.00062 -0.00023 0.00000 81 3PZ -0.00024 -0.00035 -0.00035 -0.00006 0.00000 82 4S 0.00003 0.00029 -0.00109 0.00020 0.00000 83 4PX -0.00114 -0.00027 -0.00224 -0.00094 0.00000 84 4PY -0.00005 -0.00078 -0.00185 -0.00042 0.00000 85 4PZ -0.00106 -0.00121 -0.00112 -0.00009 0.00001 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00001 0.00000 0.00000 88 5D-1 -0.00001 0.00000 0.00001 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S 0.00003 -0.00003 -0.00020 -0.00002 0.00000 97 3PX -0.00028 -0.00016 -0.00062 -0.00028 0.00000 98 3PY -0.00002 -0.00036 -0.00062 -0.00023 0.00000 99 3PZ -0.00024 -0.00035 -0.00035 -0.00006 0.00000 100 4S 0.00003 0.00029 -0.00109 0.00020 0.00000 101 4PX -0.00114 -0.00027 -0.00224 -0.00094 0.00000 102 4PY -0.00005 -0.00078 -0.00185 -0.00042 0.00000 103 4PZ -0.00106 -0.00121 -0.00112 -0.00009 0.00001 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00001 0.00000 0.00000 106 5D-1 -0.00001 0.00000 0.00001 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 110 2S 0.00008 -0.00019 -0.00015 0.00004 0.00000 111 3PX -0.00020 -0.00102 -0.00007 -0.00033 0.00000 112 3PY 0.00006 0.00003 -0.00001 0.00003 0.00000 113 3PZ -0.00015 -0.00045 0.00002 -0.00004 0.00000 114 4PX -0.00161 -0.00540 -0.00053 -0.00186 0.00001 115 4PY 0.00047 0.00026 -0.00010 0.00020 0.00000 116 4PZ -0.00133 -0.00273 0.00016 -0.00009 0.00001 117 8 Br 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 118 2S 0.00008 -0.00019 -0.00015 0.00004 0.00000 119 3PX -0.00020 -0.00102 -0.00007 -0.00033 0.00000 120 3PY 0.00006 0.00003 -0.00001 0.00003 0.00000 121 3PZ -0.00015 -0.00045 0.00002 -0.00004 0.00000 122 4PX -0.00161 -0.00540 -0.00053 -0.00186 0.00001 123 4PY 0.00047 0.00026 -0.00010 0.00020 0.00000 124 4PZ -0.00133 -0.00273 0.00016 -0.00009 0.00001 51 52 53 54 55 51 5D+1 0.00265 52 5D-1 0.00000 0.00131 53 5D+2 0.00000 0.00000 0.00033 54 5D-2 0.00000 0.00000 0.00000 0.00030 55 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16354 56 2S 0.00000 0.00000 0.00000 0.00000 -0.16760 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00105 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00000 0.00000 0.00285 65 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 -0.00001 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00001 0.00001 0.00001 0.00000 84 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00001 0.00001 0.00001 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00002 0.00000 0.00002 0.00001 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00002 0.00000 0.00002 0.00001 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 56 57 58 59 60 56 2S 2.40803 57 2PX 0.00000 2.10519 58 2PY 0.00000 0.00000 2.12148 59 2PZ 0.00000 0.00000 0.00000 2.10842 60 3S -0.16631 0.00000 0.00000 0.00000 1.16554 61 3PX 0.00000 -0.09890 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 -0.11297 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 -0.10159 0.00000 64 4S -0.08083 0.00000 0.00000 0.00000 0.41754 65 4PX 0.00000 -0.01327 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 -0.01610 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 -0.01319 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00000 0.00005 83 4PX 0.00000 0.00000 0.00001 0.00000 -0.00006 84 4PY 0.00000 0.00000 0.00001 0.00000 -0.00015 85 4PZ 0.00001 0.00000 0.00001 0.00000 -0.00015 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00005 101 4PX 0.00000 0.00000 0.00001 0.00000 -0.00006 102 4PY 0.00000 0.00000 0.00001 0.00000 -0.00015 103 4PZ 0.00001 0.00000 0.00001 0.00000 -0.00015 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00001 0.00002 0.00000 0.00001 -0.00030 115 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 116 4PZ 0.00001 0.00001 0.00000 0.00000 -0.00014 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00001 0.00002 0.00000 0.00001 -0.00030 123 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 124 4PZ 0.00001 0.00001 0.00000 0.00000 -0.00014 61 62 63 64 65 61 3PX 0.93348 62 3PY 0.00000 1.04305 63 3PZ 0.00000 0.00000 0.95002 64 4S 0.00000 0.00000 0.00000 0.24640 65 4PX 0.25367 0.00000 0.00000 0.00000 0.18465 66 4PY 0.00000 0.32716 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.26302 0.00000 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00003 -0.00003 79 3PX 0.00000 -0.00001 0.00000 -0.00028 -0.00016 80 3PY -0.00001 -0.00002 -0.00001 -0.00002 -0.00036 81 3PZ -0.00001 -0.00001 0.00000 -0.00024 -0.00035 82 4S 0.00005 -0.00028 0.00006 0.00003 0.00029 83 4PX -0.00005 -0.00052 -0.00019 -0.00114 -0.00027 84 4PY -0.00028 -0.00067 -0.00017 -0.00005 -0.00078 85 4PZ -0.00023 -0.00037 -0.00004 -0.00106 -0.00121 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00003 -0.00003 97 3PX 0.00000 -0.00001 0.00000 -0.00028 -0.00016 98 3PY -0.00001 -0.00002 -0.00001 -0.00002 -0.00036 99 3PZ -0.00001 -0.00001 0.00000 -0.00024 -0.00035 100 4S 0.00005 -0.00028 0.00006 0.00003 0.00029 101 4PX -0.00005 -0.00052 -0.00019 -0.00114 -0.00027 102 4PY -0.00028 -0.00067 -0.00017 -0.00005 -0.00078 103 4PZ -0.00023 -0.00037 -0.00004 -0.00106 -0.00121 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00001 0.00000 110 2S -0.00007 -0.00001 0.00000 0.00008 -0.00019 111 3PX -0.00002 0.00000 0.00000 -0.00020 -0.00102 112 3PY 0.00000 0.00000 0.00000 0.00006 0.00003 113 3PZ -0.00001 0.00000 0.00000 -0.00015 -0.00045 114 4PX -0.00141 -0.00014 -0.00044 -0.00161 -0.00540 115 4PY -0.00008 -0.00002 0.00000 0.00047 0.00026 116 4PZ -0.00054 -0.00001 -0.00003 -0.00133 -0.00273 117 8 Br 1S 0.00000 0.00000 0.00000 0.00001 0.00000 118 2S -0.00007 -0.00001 0.00000 0.00008 -0.00019 119 3PX -0.00002 0.00000 0.00000 -0.00020 -0.00102 120 3PY 0.00000 0.00000 0.00000 0.00006 0.00003 121 3PZ -0.00001 0.00000 0.00000 -0.00015 -0.00045 122 4PX -0.00141 -0.00014 -0.00044 -0.00161 -0.00540 123 4PY -0.00008 -0.00002 0.00000 0.00047 0.00026 124 4PZ -0.00054 -0.00001 -0.00003 -0.00133 -0.00273 66 67 68 69 70 66 4PY 0.26741 67 4PZ 0.00000 0.19127 68 5D 0 0.00000 0.00000 0.00160 69 5D+1 0.00000 0.00000 0.00000 0.00265 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00131 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 78 3S -0.00020 -0.00002 0.00000 0.00000 0.00000 79 3PX -0.00062 -0.00028 0.00000 0.00000 0.00000 80 3PY -0.00062 -0.00023 0.00000 0.00000 0.00000 81 3PZ -0.00035 -0.00006 0.00000 0.00000 0.00000 82 4S -0.00109 0.00020 0.00000 0.00000 -0.00001 83 4PX -0.00224 -0.00094 0.00000 0.00000 0.00001 84 4PY -0.00185 -0.00042 0.00000 0.00000 0.00000 85 4PZ -0.00112 -0.00009 0.00001 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00001 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 3S -0.00020 -0.00002 0.00000 0.00000 0.00000 97 3PX -0.00062 -0.00028 0.00000 0.00000 0.00000 98 3PY -0.00062 -0.00023 0.00000 0.00000 0.00000 99 3PZ -0.00035 -0.00006 0.00000 0.00000 0.00000 100 4S -0.00109 0.00020 0.00000 0.00000 -0.00001 101 4PX -0.00224 -0.00094 0.00000 0.00000 0.00001 102 4PY -0.00186 -0.00042 0.00000 0.00000 0.00000 103 4PZ -0.00112 -0.00009 0.00001 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00001 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 110 2S -0.00015 0.00004 0.00000 0.00000 0.00000 111 3PX -0.00007 -0.00033 0.00000 0.00000 0.00000 112 3PY -0.00001 0.00003 0.00000 0.00000 0.00000 113 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 114 4PX -0.00053 -0.00186 0.00001 0.00002 0.00000 115 4PY -0.00010 0.00020 0.00000 0.00000 0.00000 116 4PZ 0.00016 -0.00009 0.00001 0.00000 0.00000 117 8 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 118 2S -0.00015 0.00004 0.00000 0.00000 0.00000 119 3PX -0.00007 -0.00033 0.00000 0.00000 0.00000 120 3PY -0.00001 0.00003 0.00000 0.00000 0.00000 121 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 122 4PX -0.00053 -0.00186 0.00001 0.00002 0.00000 123 4PY -0.00010 0.00020 0.00000 0.00000 0.00000 124 4PZ 0.00016 -0.00009 0.00001 0.00000 0.00000 71 72 73 74 75 71 5D+2 0.00033 72 5D-2 0.00000 0.00030 73 5 Cl 1S 0.00000 0.00000 2.16355 74 2S 0.00000 0.00000 -0.16755 2.40727 75 2PX 0.00000 0.00000 0.00000 0.00000 2.11869 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00105 -0.16597 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.11019 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00273 -0.07809 0.00000 83 4PX 0.00001 0.00001 0.00000 0.00000 -0.01600 84 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00001 0.00001 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00002 0.00001 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00002 0.00001 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00001 0.00001 124 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 2.09584 77 2PZ 0.00000 2.11783 78 3S 0.00000 0.00000 1.15284 79 3PX 0.00000 0.00000 0.00000 1.01693 80 3PY -0.08968 0.00000 0.00000 0.00000 0.84547 81 3PZ 0.00000 -0.10920 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.40529 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.32453 0.00000 84 4PY -0.00985 0.00000 0.00000 0.00000 0.19052 85 4PZ 0.00000 -0.01622 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00001 -0.00004 -0.00005 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 -0.00001 0.00001 -0.00028 123 4PY 0.00002 0.00000 -0.00026 -0.00064 -0.00166 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 1.00517 82 4S 0.00000 0.24045 83 4PX 0.00000 0.00000 0.26827 84 4PY 0.00000 0.00000 0.00000 0.11398 85 4PZ 0.33242 0.00000 0.00000 0.00000 0.28446 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 -0.00002 0.00002 -0.00001 0.00000 115 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00001 -0.00002 -0.00001 0.00000 118 2S 0.00000 0.00016 -0.00049 -0.00018 0.00000 119 3PX 0.00000 0.00010 0.00001 -0.00006 0.00000 120 3PY 0.00000 -0.00026 -0.00045 -0.00101 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 122 4PX 0.00000 0.00090 0.00005 -0.00009 0.00000 123 4PY 0.00000 -0.00227 -0.00344 -0.00585 0.00000 124 4PZ -0.00013 0.00000 0.00000 0.00000 -0.00132 86 87 88 89 90 86 5D 0 0.00062 87 5D+1 0.00000 0.00004 88 5D-1 0.00000 0.00000 0.00116 89 5D+2 0.00000 0.00000 0.00000 0.00184 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00120 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00001 0.00000 0.00000 0.00000 0.00002 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 6 Cl 1S 2.16355 92 2S -0.16755 2.40727 93 2PX 0.00000 0.00000 2.11869 94 2PY 0.00000 0.00000 0.00000 2.09584 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.11783 96 3S 0.00105 -0.16597 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.11019 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.08968 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10920 100 4S 0.00273 -0.07809 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01600 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00985 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01622 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00001 0.00001 0.00002 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.15284 97 3PX 0.00000 1.01694 98 3PY 0.00000 0.00000 0.84546 99 3PZ 0.00000 0.00000 0.00000 1.00518 100 4S 0.40529 0.00000 0.00000 0.00000 0.24045 101 4PX 0.00000 0.32453 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.19051 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.33242 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 110 2S 0.00001 -0.00004 -0.00005 0.00000 0.00016 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00010 112 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00026 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX -0.00001 0.00001 -0.00028 0.00000 0.00090 115 4PY -0.00026 -0.00064 -0.00165 0.00000 -0.00227 116 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.26828 102 4PY 0.00000 0.11397 103 4PZ 0.00000 0.00000 0.28446 104 5D 0 0.00000 0.00000 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00004 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00002 -0.00001 0.00000 0.00000 0.00000 110 2S -0.00049 -0.00018 0.00000 0.00000 0.00000 111 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 112 3PY -0.00045 -0.00101 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 114 4PX 0.00005 -0.00009 0.00000 0.00000 0.00000 115 4PY -0.00344 -0.00585 0.00000 0.00001 0.00000 116 4PZ 0.00000 0.00000 -0.00132 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00002 -0.00001 0.00000 0.00000 0.00000 123 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00116 107 5D+2 0.00000 0.00184 108 5D-2 0.00000 0.00000 0.00120 109 7 Br 1S 0.00000 0.00000 0.00000 0.16371 110 2S 0.00000 0.00000 0.00000 0.31594 1.17566 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00002 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PX 0.51260 112 3PY 0.00000 0.54528 113 3PZ 0.00000 0.00000 0.57945 114 4PX 0.27837 0.00000 0.00000 0.33285 115 4PY 0.00000 0.31268 0.00000 0.00000 0.39474 116 4PZ 0.00000 0.00000 0.36697 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50414 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31594 1.17567 119 3PX 0.00000 0.00000 0.00000 0.51261 120 3PY 0.00000 0.00000 0.00000 0.00000 0.54527 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.27839 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.31267 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57945 122 4PX 0.00000 0.33288 123 4PY 0.00000 0.00000 0.39472 124 4PZ 0.36697 0.00000 0.00000 0.50414 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98734 4 2PY 1.98828 5 2PZ 1.98714 6 3S 0.83723 7 3PX 0.44323 8 3PY 0.50334 9 3PZ 0.33156 10 4S -0.06849 11 4PX 0.07097 12 4PY 0.02797 13 4PZ 0.06871 14 5D 0 0.04077 15 5D+1 0.07163 16 5D-1 0.05285 17 5D+2 0.08306 18 5D-2 0.08668 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98734 22 2PY 1.98828 23 2PZ 1.98714 24 3S 0.83722 25 3PX 0.44324 26 3PY 0.50333 27 3PZ 0.33156 28 4S -0.06849 29 4PX 0.07096 30 4PY 0.02798 31 4PZ 0.06871 32 5D 0 0.04077 33 5D+1 0.07163 34 5D-1 0.05285 35 5D+2 0.08306 36 5D-2 0.08668 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99029 40 2PY 1.99166 41 2PZ 1.99077 42 3S 1.41454 43 3PX 1.18678 44 3PY 1.28867 45 3PZ 1.20444 46 4S 0.52857 47 4PX 0.47477 48 4PY 0.59798 49 4PZ 0.47992 50 5D 0 0.00321 51 5D+1 0.00641 52 5D-1 0.00242 53 5D+2 0.00090 54 5D-2 0.00082 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99029 58 2PY 1.99166 59 2PZ 1.99077 60 3S 1.41453 61 3PX 1.18678 62 3PY 1.28866 63 3PZ 1.20444 64 4S 0.52858 65 4PX 0.47478 66 4PY 0.59798 67 4PZ 0.47993 68 5D 0 0.00321 69 5D+1 0.00641 70 5D-1 0.00242 71 5D+2 0.00090 72 5D-2 0.00082 73 5 Cl 1S 1.99965 74 2S 1.99704 75 2PX 1.99156 76 2PY 1.98994 77 2PZ 1.99163 78 3S 1.40945 79 3PX 1.26790 80 3PY 1.11648 81 3PZ 1.25880 82 4S 0.52492 83 4PX 0.61306 84 4PY 0.37703 85 4PZ 0.63514 86 5D 0 0.00176 87 5D+1 0.00008 88 5D-1 0.00207 89 5D+2 0.00513 90 5D-2 0.00236 91 6 Cl 1S 1.99965 92 2S 1.99704 93 2PX 1.99156 94 2PY 1.98994 95 2PZ 1.99163 96 3S 1.40945 97 3PX 1.26790 98 3PY 1.11648 99 3PZ 1.25880 100 4S 0.52492 101 4PX 0.61307 102 4PY 0.37702 103 4PZ 0.63514 104 5D 0 0.00176 105 5D+1 0.00008 106 5D-1 0.00207 107 5D+2 0.00513 108 5D-2 0.00236 109 7 Br 1S 0.48107 110 2S 1.47918 111 3PX 0.87994 112 3PY 0.92130 113 3PZ 0.96788 114 4PX 0.71445 115 4PY 0.78837 116 4PZ 0.91756 117 8 Br 1S 0.48107 118 2S 1.47918 119 3PX 0.87995 120 3PY 0.92128 121 3PZ 0.96788 122 4PX 0.71448 123 4PY 0.78833 124 4PZ 0.91756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291021 -0.044004 0.199195 0.199152 0.419848 -0.004646 2 Al -0.044004 11.291022 0.199156 0.199192 -0.004646 0.419847 3 Cl 0.199195 0.199156 16.883710 -0.050041 -0.018517 -0.018516 4 Cl 0.199152 0.199192 -0.050041 16.883730 -0.018515 -0.018517 5 Cl 0.419848 -0.004646 -0.018517 -0.018515 16.823162 -0.000003 6 Cl -0.004646 0.419847 -0.018516 -0.018517 -0.000003 16.823167 7 Br -0.001672 0.448375 -0.018000 -0.018001 0.000001 -0.017330 8 Br 0.448373 -0.001671 -0.018001 -0.018000 -0.017330 0.000001 7 8 1 Al -0.001672 0.448373 2 Al 0.448375 -0.001671 3 Cl -0.018000 -0.018001 4 Cl -0.018001 -0.018000 5 Cl 0.000001 -0.017330 6 Cl -0.017330 0.000001 7 Br 6.756364 -0.000003 8 Br -0.000003 6.756364 Mulliken charges: 1 1 Al 0.492734 2 Al 0.492728 3 Cl -0.158987 4 Cl -0.159002 5 Cl -0.184001 6 Cl -0.184004 7 Br -0.149735 8 Br -0.149733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492734 2 Al 0.492728 3 Cl -0.158987 4 Cl -0.159002 5 Cl -0.184001 6 Cl -0.184004 7 Br -0.149735 8 Br -0.149733 Electronic spatial extent (au): = 2636.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9630 YY= -114.5757 ZZ= -102.9046 XY= -0.3469 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= -0.3469 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= -0.0050 ZZZ= -0.0003 XYY= -0.0020 XXY= -0.0021 XXZ= 0.0000 XZZ= -0.0012 YZZ= -0.0013 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9547 YYYY= -1434.0191 ZZZZ= -521.3807 XXXY= -194.1658 XXXZ= 0.0005 YYYX= -216.1931 YYYZ= 0.0003 ZZZX= 0.0015 ZZZY= -0.0006 XXYY= -743.5482 XXZZ= -568.9874 YYZZ= -325.7472 XXYZ= -0.0017 YYXZ= 0.0006 ZZXY= -54.2078 N-N= 8.239690458549D+02 E-N=-7.231366016333D+03 KE= 2.329924570362D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591848 137.057728 2 O -101.591827 137.060756 3 O -101.537208 137.060080 4 O -101.537201 137.061006 5 O -56.163470 79.221816 6 O -56.163453 79.224131 7 O -9.527576 21.697827 8 O -9.527519 21.705343 9 O -9.470975 21.704215 10 O -9.470956 21.706693 11 O -7.285548 20.529887 12 O -7.285533 20.532879 13 O -7.284668 20.537449 14 O -7.284660 20.539943 15 O -7.281239 20.542531 16 O -7.281208 20.547690 17 O -7.230593 20.535307 18 O -7.230591 20.535471 19 O -7.225930 20.546450 20 O -7.225927 20.546806 21 O -7.225717 20.544115 22 O -7.225708 20.545549 23 O -4.251311 10.834695 24 O -4.251295 10.838061 25 O -2.805298 9.814133 26 O -2.805296 9.814074 27 O -2.804510 9.805532 28 O -2.804478 9.805799 29 O -2.802799 9.804090 30 O -2.802789 9.805576 31 O -0.910684 2.878628 32 O -0.887781 3.150179 33 O -0.837272 3.022730 34 O -0.835532 3.070289 35 O -0.780313 0.524499 36 O -0.779303 0.532374 37 O -0.511239 1.854228 38 O -0.508477 2.054046 39 O -0.463946 2.082268 40 O -0.433522 1.941545 41 O -0.429975 1.975832 42 O -0.412376 2.468836 43 O -0.408926 2.056246 44 O -0.401425 2.255173 45 O -0.388596 1.284501 46 O -0.371792 1.568432 47 O -0.356631 2.125229 48 O -0.352712 1.983157 49 O -0.349312 2.056043 50 O -0.348233 2.295450 51 O -0.325843 0.731641 52 O -0.320536 0.794612 53 O -0.320364 0.850324 54 O -0.318453 0.900392 55 V -0.063851 1.934967 56 V -0.047685 2.318656 57 V -0.032062 1.323850 58 V 0.014079 1.011459 59 V 0.019711 1.488473 60 V 0.028059 1.484303 61 V 0.030347 1.265351 62 V 0.050564 1.090786 63 V 0.084277 1.049463 64 V 0.115442 1.120794 65 V 0.132421 1.262618 66 V 0.146178 1.227094 67 V 0.151814 1.472921 68 V 0.169567 1.452430 69 V 0.183242 1.455116 70 V 0.196167 0.995003 71 V 0.279017 1.479965 72 V 0.329429 1.758009 73 V 0.330167 2.238548 74 V 0.332462 1.668552 75 V 0.336740 1.487611 76 V 0.351943 1.518602 77 V 0.372585 1.272103 78 V 0.374230 1.341080 79 V 0.378302 2.008457 80 V 0.412332 2.011162 81 V 0.433748 1.719139 82 V 0.441348 1.611923 83 V 0.474253 2.241027 84 V 0.478728 2.156054 85 V 0.493687 2.501138 86 V 0.525235 1.691532 87 V 0.532684 2.206640 88 V 0.533138 2.741438 89 V 0.535848 1.856408 90 V 0.543437 2.414897 91 V 0.552000 2.535162 92 V 0.553771 2.901857 93 V 0.588533 1.640038 94 V 0.617924 2.013481 95 V 0.619412 2.106106 96 V 0.634758 3.017656 97 V 0.639544 2.281789 98 V 0.645677 2.179907 99 V 0.646768 1.888627 100 V 0.670472 3.288177 101 V 0.688836 2.780740 102 V 0.743170 2.605928 103 V 0.798332 2.667762 104 V 0.805407 2.650497 105 V 0.818514 2.694602 106 V 0.844569 2.686103 107 V 0.846834 2.637831 108 V 0.848049 2.657063 109 V 0.855006 2.642696 110 V 0.856550 2.640622 111 V 0.867357 2.667386 112 V 0.898138 2.660189 113 V 0.950961 2.669282 114 V 0.954686 2.688925 115 V 0.968959 2.734213 116 V 0.979931 2.694586 117 V 1.051610 3.076388 118 V 1.065643 3.292065 119 V 1.092002 2.864107 120 V 1.144657 2.931231 121 V 1.255259 3.174448 122 V 1.258472 3.168076 123 V 19.297693 4.376304 124 V 19.409941 4.380303 Total kinetic energy from orbitals= 2.329924570362D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Isomer4MO Storage needed: 46708 in NPA, 61958 in NBO (1703935600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60922 2 Al 1 S Cor( 2S) 1.99944 -4.77037 3 Al 1 S Val( 3S) 0.63384 -0.22834 4 Al 1 S Ryd( 4S) 0.00112 0.18501 5 Al 1 px Cor( 2p) 1.99993 -2.80153 6 Al 1 px Val( 3p) 0.33537 -0.02356 7 Al 1 px Ryd( 4p) 0.00697 0.20403 8 Al 1 py Cor( 2p) 1.99995 -2.79920 9 Al 1 py Val( 3p) 0.34201 -0.02038 10 Al 1 py Ryd( 4p) 0.00827 0.20707 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29872 -0.06806 13 Al 1 pz Ryd( 4p) 0.00416 0.14224 14 Al 1 dxy Ryd( 3d) 0.01550 0.48054 15 Al 1 dxz Ryd( 3d) 0.01047 0.48622 16 Al 1 dyz Ryd( 3d) 0.00894 0.42105 17 Al 1 dx2y2 Ryd( 3d) 0.01400 0.49908 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60922 20 Al 2 S Cor( 2S) 1.99944 -4.77037 21 Al 2 S Val( 3S) 0.63384 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18500 23 Al 2 px Cor( 2p) 1.99993 -2.80153 24 Al 2 px Val( 3p) 0.33537 -0.02355 25 Al 2 px Ryd( 4p) 0.00697 0.20405 26 Al 2 py Cor( 2p) 1.99995 -2.79920 27 Al 2 py Val( 3p) 0.34201 -0.02038 28 Al 2 py Ryd( 4p) 0.00827 0.20706 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29872 -0.06805 31 Al 2 pz Ryd( 4p) 0.00416 0.14224 32 Al 2 dxy Ryd( 3d) 0.01550 0.48053 33 Al 2 dxz Ryd( 3d) 0.01047 0.48621 34 Al 2 dyz Ryd( 3d) 0.00894 0.42106 35 Al 2 dx2y2 Ryd( 3d) 0.01400 0.49909 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46663 37 Cl 3 S Cor( 1S) 2.00000 -100.72240 38 Cl 3 S Cor( 2S) 1.99979 -10.05679 39 Cl 3 S Val( 3S) 1.86629 -1.13332 40 Cl 3 S Ryd( 4S) 0.00066 0.70254 41 Cl 3 px Cor( 2p) 1.99994 -7.28006 42 Cl 3 px Val( 3p) 1.78948 -0.41278 43 Cl 3 px Ryd( 4p) 0.00015 0.62427 44 Cl 3 py Cor( 2p) 1.99998 -7.27719 45 Cl 3 py Val( 3p) 1.92634 -0.39962 46 Cl 3 py Ryd( 4p) 0.00013 0.52809 47 Cl 3 pz Cor( 2p) 1.99997 -7.27991 48 Cl 3 pz Val( 3p) 1.84078 -0.42394 49 Cl 3 pz Ryd( 4p) 0.00024 0.52239 50 Cl 3 dxy Ryd( 3d) 0.00036 0.83425 51 Cl 3 dxz Ryd( 3d) 0.00316 0.93979 52 Cl 3 dyz Ryd( 3d) 0.00151 0.83024 53 Cl 3 dx2y2 Ryd( 3d) 0.00040 0.83588 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83365 55 Cl 4 S Cor( 1S) 2.00000 -100.72240 56 Cl 4 S Cor( 2S) 1.99979 -10.05679 57 Cl 4 S Val( 3S) 1.86629 -1.13332 58 Cl 4 S Ryd( 4S) 0.00066 0.70254 59 Cl 4 px Cor( 2p) 1.99994 -7.28005 60 Cl 4 px Val( 3p) 1.78948 -0.41278 61 Cl 4 px Ryd( 4p) 0.00015 0.62427 62 Cl 4 py Cor( 2p) 1.99998 -7.27719 63 Cl 4 py Val( 3p) 1.92634 -0.39962 64 Cl 4 py Ryd( 4p) 0.00013 0.52810 65 Cl 4 pz Cor( 2p) 1.99997 -7.27991 66 Cl 4 pz Val( 3p) 1.84078 -0.42394 67 Cl 4 pz Ryd( 4p) 0.00024 0.52240 68 Cl 4 dxy Ryd( 3d) 0.00036 0.83425 69 Cl 4 dxz Ryd( 3d) 0.00316 0.93979 70 Cl 4 dyz Ryd( 3d) 0.00151 0.83024 71 Cl 4 dx2y2 Ryd( 3d) 0.00040 0.83588 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83365 73 Cl 5 S Cor( 1S) 2.00000 -100.87470 74 Cl 5 S Cor( 2S) 1.99977 -9.78038 75 Cl 5 S Val( 3S) 1.88587 -1.09761 76 Cl 5 S Ryd( 4S) 0.00018 0.68560 77 Cl 5 px Cor( 2p) 1.99998 -7.22189 78 Cl 5 px Val( 3p) 1.92719 -0.34162 79 Cl 5 px Ryd( 4p) 0.00030 0.56030 80 Cl 5 py Cor( 2p) 1.99994 -7.22621 81 Cl 5 py Val( 3p) 1.74401 -0.37618 82 Cl 5 py Ryd( 4p) 0.00127 0.48546 83 Cl 5 pz Cor( 2p) 1.99999 -7.22206 84 Cl 5 pz Val( 3p) 1.92295 -0.34330 85 Cl 5 pz Ryd( 4p) 0.00035 0.50878 86 Cl 5 dxy Ryd( 3d) 0.00141 0.89584 87 Cl 5 dxz Ryd( 3d) 0.00003 0.85193 88 Cl 5 dyz Ryd( 3d) 0.00127 0.88601 89 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00806 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90602 91 Cl 6 S Cor( 1S) 2.00000 -100.87470 92 Cl 6 S Cor( 2S) 1.99977 -9.78038 93 Cl 6 S Val( 3S) 1.88587 -1.09761 94 Cl 6 S Ryd( 4S) 0.00018 0.68561 95 Cl 6 px Cor( 2p) 1.99998 -7.22189 96 Cl 6 px Val( 3p) 1.92720 -0.34161 97 Cl 6 px Ryd( 4p) 0.00030 0.56030 98 Cl 6 py Cor( 2p) 1.99994 -7.22620 99 Cl 6 py Val( 3p) 1.74401 -0.37617 100 Cl 6 py Ryd( 4p) 0.00127 0.48546 101 Cl 6 pz Cor( 2p) 1.99999 -7.22206 102 Cl 6 pz Val( 3p) 1.92295 -0.34330 103 Cl 6 pz Ryd( 4p) 0.00035 0.50878 104 Cl 6 dxy Ryd( 3d) 0.00141 0.89583 105 Cl 6 dxz Ryd( 3d) 0.00003 0.85193 106 Cl 6 dyz Ryd( 3d) 0.00127 0.88601 107 Cl 6 dx2y2 Ryd( 3d) 0.00248 1.00808 108 Cl 6 dz2 Ryd( 3d) 0.00084 0.90602 109 Br 7 S Val( 4S) 1.89090 -0.71012 110 Br 7 S Ryd( 5S) 0.00002 19.04883 111 Br 7 px Val( 4p) 1.75784 -0.32307 112 Br 7 px Ryd( 5p) 0.00066 0.60299 113 Br 7 py Val( 4p) 1.82772 -0.31836 114 Br 7 py Ryd( 5p) 0.00057 0.57336 115 Br 7 pz Val( 4p) 1.91942 -0.31196 116 Br 7 pz Ryd( 5p) 0.00023 0.55460 117 Br 8 S Val( 4S) 1.89090 -0.71012 118 Br 8 S Ryd( 5S) 0.00002 19.04884 119 Br 8 px Val( 4p) 1.75787 -0.32307 120 Br 8 px Ryd( 5p) 0.00066 0.60299 121 Br 8 py Val( 4p) 1.82769 -0.31836 122 Br 8 py Ryd( 5p) 0.00057 0.57335 123 Br 8 pz Val( 4p) 1.91942 -0.31196 124 Br 8 pz Ryd( 5p) 0.00023 0.55460 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31632 9.99924 1.60994 0.07451 11.68368 Al 2 1.31631 9.99924 1.60994 0.07451 11.68369 Cl 3 -0.43110 9.99969 7.42288 0.00854 17.43110 Cl 4 -0.43111 9.99969 7.42289 0.00854 17.43111 Cl 5 -0.48785 9.99968 7.48003 0.00814 17.48785 Cl 6 -0.48785 9.99968 7.48003 0.00814 17.48785 Br 7 -0.39736 28.00000 7.39589 0.00147 35.39736 Br 8 -0.39736 28.00000 7.39588 0.00147 35.39736 ======================================================================= * Total * 0.00000 115.99721 47.81747 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81747 ( 99.6197% of 48) Natural Minimal Basis 163.81467 ( 99.8870% of 164) Natural Rydberg Basis 0.18533 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.50) Br 8 [core]4S( 1.89)4p( 5.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96695 1.03305 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96976 ( 97.854% of 48) ================== ============================ Total Lewis 162.96695 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84702 ( 0.516% of 164) Rydberg non-Lewis 0.18604 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03305 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96824) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6569 0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 2. (1.96823) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2599 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 3. (1.97671) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.1359 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0235 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0363 0.0212 4. (1.96928) BD ( 1)Al 1 -Br 8 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 -0.0001 -0.6689 -0.0475 0.0000 0.4766 0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 -0.0234 0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7006 0.0182 -0.5404 -0.0170 0.0000 0.0000 5. (1.96823) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 6. (1.96824) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2067 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6568 0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 7. (1.97671) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.1358 -0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0000 0.0000 0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1027 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0363 -0.0212 8. (1.96928) BD ( 1)Al 2 -Br 7 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6689 -0.0475 0.0000 0.4765 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7006 0.0182 -0.5404 -0.0170 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 3 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 40. (1.95287) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3679 -0.0020 -0.0001 0.9296 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0215 0.0000 0.0000 41. (1.98242) LP ( 1)Cl 4 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 42. (1.95287) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3679 -0.0020 -0.0001 0.9296 0.0054 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0215 0.0000 0.0000 43. (1.98350) LP ( 1)Cl 5 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0556 -0.0003 0.0002 0.5356 -0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 44. (1.93152) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.9928 0.0109 0.0000 -0.1167 -0.0012 0.0000 0.0002 0.0000 -0.0239 0.0000 0.0000 -0.0067 0.0004 45. (1.92441) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 -0.0248 0.0000 0.0000 46. (1.98350) LP ( 1)Cl 6 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0555 0.0003 -0.0002 -0.5356 0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 47. (1.93152) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.9928 -0.0109 0.0000 0.1166 0.0012 0.0000 -0.0002 0.0000 -0.0240 0.0000 0.0000 -0.0067 0.0004 48. (1.92442) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 0.0248 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.3540 -0.0014 0.3029 0.0012 0.0000 0.0000 50. (1.92813) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 -0.6192 0.0055 -0.7849 0.0068 -0.0002 0.0000 51. (1.91961) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.3539 0.0014 -0.3029 -0.0012 0.0000 0.0000 53. (1.92813) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 0.6193 -0.0055 0.7848 -0.0068 0.0002 0.0000 54. (1.91961) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.1870 -0.3877 0.0000 0.0679 -0.1182 0.0000 0.0001 -0.0001 0.6209 0.0003 0.0001 0.5703 0.2899 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 -0.0002 0.8177 0.3643 -0.0002 -0.0001 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0162 0.0000 0.0590 -0.2092 0.0000 -0.1649 0.5405 0.0000 0.0000 0.0000 0.5299 0.0000 0.0001 -0.5930 -0.0282 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.72( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.1093 0.0000 -0.3608 0.9262 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.92%)p33.82( 64.83%)d17.35( 33.26%) 0.0000 0.0000 0.0071 0.1383 0.0000 -0.0193 -0.5861 0.0000 0.0347 0.5506 0.0000 0.0000 0.0000 -0.5200 0.0000 0.0000 0.2318 0.0916 60. (0.00311) RY*( 6)Al 1 s( 4.59%)p10.42( 47.86%)d10.35( 47.54%) 0.0000 0.0000 0.0173 0.2137 0.0000 0.0078 -0.4363 0.0000 -0.0148 -0.5366 0.0000 0.0000 -0.0002 -0.1551 -0.0001 0.0000 -0.4851 0.4648 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0240 0.9132 0.0000 0.4037 0.0495 -0.0001 -0.0002 62. (0.00187) RY*( 8)Al 1 s( 8.18%)p 3.04( 24.90%)d 8.18( 66.92%) 0.0000 0.0000 -0.0222 0.2851 0.0000 -0.0506 -0.4033 0.0000 -0.0240 -0.2885 0.0000 0.0000 -0.0004 0.0817 -0.0001 0.0000 0.0006 -0.8139 63. (0.00068) RY*( 9)Al 1 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0271 0.3266 0.0000 0.0237 0.1249 0.0000 0.0000 -0.0001 0.0631 0.0000 0.0000 0.0707 0.1215 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.1870 0.3877 0.0000 -0.0679 0.1183 0.0000 -0.0001 0.0001 0.6209 0.0002 0.0001 0.5702 0.2899 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3870 -0.0002 0.8177 0.3644 -0.0002 -0.0001 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0163 0.0000 -0.0591 0.2093 0.0000 0.1649 -0.5404 0.0000 0.0000 0.0000 0.5298 0.0000 0.0001 -0.5930 -0.0281 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.73( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.1093 0.0000 -0.3609 0.9262 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.92%)p33.83( 64.83%)d17.35( 33.26%) 0.0000 0.0000 0.0071 0.1383 0.0000 0.0193 0.5862 0.0000 -0.0347 -0.5506 0.0000 0.0000 0.0000 -0.5200 0.0000 0.0000 0.2319 0.0916 69. (0.00311) RY*( 6)Al 2 s( 4.59%)p10.42( 47.86%)d10.35( 47.55%) 0.0000 0.0000 0.0173 0.2136 0.0000 -0.0078 0.4362 0.0000 0.0148 0.5367 0.0000 0.0000 0.0002 -0.1552 -0.0001 0.0000 -0.4851 0.4649 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0240 -0.9132 0.0000 0.4037 0.0496 -0.0001 -0.0001 71. (0.00187) RY*( 8)Al 2 s( 8.18%)p 3.04( 24.91%)d 8.18( 66.91%) 0.0000 0.0000 -0.0222 0.2852 0.0000 0.0506 0.4033 0.0000 0.0240 0.2886 0.0000 0.0000 0.0003 0.0817 -0.0001 0.0000 0.0005 -0.8139 72. (0.00068) RY*( 9)Al 2 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0271 -0.3265 0.0000 -0.0237 -0.1249 0.0000 0.0000 0.0001 0.0631 0.0000 0.0000 0.0707 0.1215 73. (0.00039) RY*( 1)Cl 3 s( 0.35%)p25.74( 9.02%)d99.99( 90.63%) 0.0000 0.0000 -0.0006 0.0592 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0216 0.2995 0.2240 0.0000 0.0000 0.4022 -0.8333 74. (0.00035) RY*( 2)Cl 3 s( 67.55%)p 0.22( 14.69%)d 0.26( 17.76%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0105 0.3831 0.2268 -0.0001 0.0000 -0.3433 0.0911 75. (0.00026) RY*( 3)Cl 3 s( 10.71%)p 0.32( 3.44%)d 8.02( 85.85%) 0.0000 0.0000 0.0003 0.3272 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1853 -0.7219 0.0001 -0.0001 0.5570 0.1644 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 9.54%)d 9.48( 90.46%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0393 0.2783 0.0000 -0.0148 0.1273 0.0000 0.0000 0.0001 0.0000 0.8991 0.3102 0.0000 0.0000 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0132 0.6240 0.0000 -0.0124 0.2907 0.0000 0.0000 -0.0001 0.0000 -0.4343 0.5806 0.0002 0.0001 78. (0.00014) RY*( 6)Cl 3 s( 0.00%)p 1.00( 43.61%)d 1.29( 56.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0037 0.5621 0.0000 0.0183 0.3461 0.0000 0.0000 0.0000 0.0000 0.0362 -0.7500 0.0000 -0.0001 79. (0.00014) RY*( 7)Cl 3 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.14%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6085 0.4472 0.0001 -0.0001 0.5196 0.1771 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 81. (0.00002) RY*( 9)Cl 3 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 82. (0.00039) RY*( 1)Cl 4 s( 0.35%)p25.64( 9.02%)d99.99( 90.62%) 0.0000 0.0000 -0.0006 0.0593 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2996 0.2240 0.0000 0.0000 0.4021 -0.8333 83. (0.00035) RY*( 2)Cl 4 s( 67.55%)p 0.22( 14.69%)d 0.26( 17.76%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3831 0.2268 -0.0001 0.0000 -0.3433 0.0913 84. (0.00026) RY*( 3)Cl 4 s( 10.70%)p 0.32( 3.44%)d 8.02( 85.86%) 0.0000 0.0000 0.0003 0.3272 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0073 -0.1853 -0.7220 0.0000 -0.0001 0.5570 0.1644 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0393 -0.2784 0.0000 0.0148 -0.1273 0.0000 0.0000 0.0000 0.0000 0.8990 0.3102 0.0000 0.0000 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0132 -0.6240 0.0000 0.0124 -0.2908 0.0000 0.0000 -0.0001 -0.0001 -0.4344 0.5805 0.0000 -0.0001 87. (0.00014) RY*( 6)Cl 4 s( 0.00%)p 1.00( 43.60%)d 1.29( 56.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.5621 0.0000 0.0183 0.3460 0.0000 0.0000 0.0000 -0.0001 -0.0362 0.7501 0.0000 0.0000 88. (0.00014) RY*( 7)Cl 4 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.14%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0220 0.6085 0.4472 0.0000 0.0000 0.5196 0.1770 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 90. (0.00002) RY*( 9)Cl 4 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 91. (0.00027) RY*( 1)Cl 5 s( 60.64%)p 0.15( 9.09%)d 0.50( 30.27%) 0.0000 0.0000 0.0013 0.7787 0.0000 0.0149 -0.2046 0.0000 -0.0079 -0.2208 0.0000 0.0000 0.0000 0.5342 0.0000 0.0000 0.0732 0.1097 92. (0.00015) RY*( 2)Cl 5 s( 7.95%)p 2.80( 22.24%)d 8.79( 69.82%) 0.0000 0.0000 -0.0082 0.2818 0.0000 -0.0050 -0.4671 0.0000 0.0292 0.0576 0.0000 0.0000 0.0001 -0.4035 0.0000 0.0001 -0.6346 -0.3643 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6786 0.0000 0.0720 0.7309 0.0001 0.0000 94. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.85( 59.28%)d33.93( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 -0.0171 -0.0056 0.0000 -0.0356 -0.7689 0.0000 0.0000 0.0000 -0.5509 0.0000 0.0000 0.1998 0.2282 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.13%)d 0.99( 49.87%) 96. (0.00004) RY*( 6)Cl 5 s( 7.17%)p10.03( 71.90%)d 2.92( 20.93%) 97. (0.00001) RY*( 7)Cl 5 s( 21.09%)p 1.33( 28.04%)d 2.41( 50.88%) 98. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 99. (0.00000) RY*( 9)Cl 5 s( 2.01%)p 4.82( 9.70%)d43.88( 88.29%) 100. (0.00027) RY*( 1)Cl 6 s( 60.64%)p 0.15( 9.08%)d 0.50( 30.28%) 0.0000 0.0000 0.0013 0.7787 0.0000 -0.0149 0.2045 0.0000 0.0079 0.2208 0.0000 0.0000 0.0000 0.5342 0.0000 0.0000 0.0731 0.1097 101. (0.00015) RY*( 2)Cl 6 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.82%) 0.0000 0.0000 -0.0082 0.2818 0.0000 0.0050 0.4671 0.0000 -0.0292 -0.0575 0.0000 0.0000 -0.0001 -0.4036 0.0000 0.0001 -0.6345 -0.3643 102. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6786 0.0000 0.0719 0.7309 0.0001 0.0000 103. (0.00012) RY*( 4)Cl 6 s( 1.17%)p50.84( 59.28%)d33.92( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 0.0171 0.0056 0.0000 0.0356 0.7689 0.0000 0.0000 0.0000 -0.5509 0.0000 0.0000 0.1999 0.2282 104. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 105. (0.00004) RY*( 6)Cl 6 s( 7.17%)p10.03( 71.91%)d 2.92( 20.92%) 106. (0.00001) RY*( 7)Cl 6 s( 21.09%)p 1.33( 28.04%)d 2.41( 50.88%) 107. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 3.87%)d24.82( 96.13%) 108. (0.00000) RY*( 9)Cl 6 s( 2.01%)p 4.83( 9.70%)d43.91( 88.29%) 109. (0.00007) RY*( 1)Br 7 s( 13.24%)p 6.55( 86.76%) 110. (0.00005) RY*( 2)Br 7 s( 2.69%)p36.18( 97.31%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.08%)p 0.19( 15.92%) 113. (0.00007) RY*( 1)Br 8 s( 13.24%)p 6.55( 86.76%) 114. (0.00005) RY*( 2)Br 8 s( 2.69%)p36.14( 97.31%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.08%)p 0.19( 15.92%) 117. (0.13486) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 0.0590 0.0618 0.0447 ( 12.06%) -0.3473*Cl 3 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6569 0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 118. (0.13488) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 0.0590 -0.0618 -0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2599 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 119. (0.07897) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.1359 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0235 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0363 0.0212 120. (0.07480) BD*( 1)Al 1 -Br 8 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 -0.0001 -0.6689 -0.0475 0.0000 0.4766 0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 -0.0234 0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7006 0.0182 -0.5404 -0.0170 0.0000 0.0000 121. (0.13488) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 12.06%) -0.3472*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 122. (0.13486) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2067 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 ( 12.06%) -0.3473*Cl 4 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6568 0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 123. (0.07897) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.1358 -0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0000 0.0000 0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1027 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0363 -0.0212 124. (0.07480) BD*( 1)Al 2 -Br 7 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6689 -0.0475 0.0000 0.4765 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7006 0.0182 -0.5404 -0.0170 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 135.1 202.0 143.1 202.4 8.0 53.8 21.6 8.9 2. BD ( 1)Al 1 -Cl 4 44.9 202.0 36.9 202.4 8.0 126.2 21.6 8.9 3. BD ( 1)Al 1 -Cl 5 90.0 83.3 90.0 80.6 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 8 90.0 321.8 90.0 324.4 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 135.1 22.1 143.1 22.5 8.0 53.8 201.6 8.9 6. BD ( 1)Al 2 -Cl 4 44.9 22.1 36.9 22.5 8.0 126.2 201.6 8.9 7. BD ( 1)Al 2 -Cl 6 90.0 263.3 90.0 260.6 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 7 90.0 141.8 90.0 144.4 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 180.0 0.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 111.6 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 111.6 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 84.0 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 353.3 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 264.0 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 173.3 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 231.7 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 51.7 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 135.1 202.0 143.1 202.4 8.0 53.8 21.6 8.9 118. BD*( 1)Al 1 -Cl 4 44.9 202.0 36.9 202.4 8.0 126.2 21.6 8.9 121. BD*( 1)Al 2 -Cl 3 135.1 22.1 143.1 22.5 8.0 53.8 201.6 8.9 122. BD*( 1)Al 2 -Cl 4 44.9 22.1 36.9 22.5 8.0 126.2 201.6 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 0.91 0.84 0.025 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 3 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.33 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.10 0.028 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 7 0.91 0.84 0.025 8. BD ( 1)Al 2 -Br 7 /121. BD*( 1)Al 2 -Cl 3 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 7 /122. BD*( 1)Al 2 -Cl 4 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 7 /123. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.54 10.17 0.066 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.16 0.128 30. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.54 10.17 0.066 35. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 2.00 10.16 0.128 35. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.01 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.01 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.00 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.95 0.51 0.035 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 43. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.60 1.28 0.025 43. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.50 1.26 0.050 43. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.92 1.17 0.029 43. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Br 8 1.23 1.00 0.032 44. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.50 0.73 0.038 44. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.72 0.72 0.020 44. LP ( 2)Cl 5 /113. RY*( 1)Br 8 0.65 4.03 0.047 44. LP ( 2)Cl 5 /116. RY*( 4)Br 8 0.82 16.07 0.104 44. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 44. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 8 7.37 0.45 0.052 45. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 45. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.92 0.75 0.034 45. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 45. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.60 1.28 0.025 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.50 1.26 0.050 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.92 1.17 0.029 46. LP ( 1)Cl 6 /124. BD*( 1)Al 2 -Br 7 1.23 1.00 0.032 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.50 0.73 0.038 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.72 0.72 0.020 47. LP ( 2)Cl 6 /109. RY*( 1)Br 7 0.65 4.03 0.047 47. LP ( 2)Cl 6 /112. RY*( 4)Br 7 0.82 16.07 0.104 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 7 7.37 0.45 0.052 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.92 0.75 0.034 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 49. LP ( 1)Br 7 / 64. RY*( 1)Al 2 0.59 1.01 0.022 49. LP ( 1)Br 7 / 66. RY*( 3)Al 2 1.42 1.00 0.034 49. LP ( 1)Br 7 / 68. RY*( 5)Al 2 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.31 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.36 0.106 49. LP ( 1)Br 7 /123. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 50. LP ( 2)Br 7 / 64. RY*( 1)Al 2 1.57 0.70 0.030 50. LP ( 2)Br 7 / 69. RY*( 6)Al 2 0.57 0.59 0.017 50. LP ( 2)Br 7 /121. BD*( 1)Al 2 -Cl 3 2.81 0.34 0.028 50. LP ( 2)Br 7 /122. BD*( 1)Al 2 -Cl 4 2.81 0.34 0.028 50. LP ( 2)Br 7 /123. BD*( 1)Al 2 -Cl 6 6.03 0.42 0.045 51. LP ( 3)Br 7 / 65. RY*( 2)Al 2 0.97 0.70 0.024 51. LP ( 3)Br 7 / 67. RY*( 4)Al 2 1.25 0.71 0.027 51. LP ( 3)Br 7 /121. BD*( 1)Al 2 -Cl 3 5.96 0.34 0.041 51. LP ( 3)Br 7 /122. BD*( 1)Al 2 -Cl 4 5.95 0.34 0.041 52. LP ( 1)Br 8 / 55. RY*( 1)Al 1 0.59 1.01 0.022 52. LP ( 1)Br 8 / 57. RY*( 3)Al 1 1.42 1.00 0.034 52. LP ( 1)Br 8 / 59. RY*( 5)Al 1 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.31 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.36 0.106 52. LP ( 1)Br 8 /119. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 53. LP ( 2)Br 8 / 55. RY*( 1)Al 1 1.57 0.70 0.030 53. LP ( 2)Br 8 / 60. RY*( 6)Al 1 0.57 0.59 0.017 53. LP ( 2)Br 8 /117. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 53. LP ( 2)Br 8 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 53. LP ( 2)Br 8 /119. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 54. LP ( 3)Br 8 / 56. RY*( 2)Al 1 0.97 0.70 0.024 54. LP ( 3)Br 8 / 58. RY*( 4)Al 1 1.25 0.71 0.027 54. LP ( 3)Br 8 /117. BD*( 1)Al 1 -Cl 3 5.95 0.34 0.041 54. LP ( 3)Br 8 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.29 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.19 0.37 0.108 117. BD*( 1)Al 1 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.20 0.37 0.109 118. BD*( 1)Al 1 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.28 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.20 0.37 0.109 121. BD*( 1)Al 2 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 7 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.29 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 7 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96824 -0.67355 118(g),122(v),120(g),119(g) 121(g),124(v),56(g),70(v) 123(v) 2. BD ( 1)Al 1 -Cl 4 1.96823 -0.67350 117(g),121(v),120(g),119(g) 122(g),124(v),56(g),70(v) 123(v) 3. BD ( 1)Al 1 -Cl 5 1.97671 -0.72694 118(g),117(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 8 1.96928 -0.55258 118(g),117(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96823 -0.67352 122(g),118(v),124(g),123(g) 117(g),120(v),65(g),61(v) 119(v) 6. BD ( 1)Al 2 -Cl 4 1.96824 -0.67354 121(g),117(v),124(g),123(g) 118(g),120(v),65(g),61(v) 119(v) 7. BD ( 1)Al 2 -Cl 6 1.97671 -0.72694 121(g),122(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 7 1.96928 -0.55258 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60923 10. CR ( 2)Al 1 1.99943 -4.77077 121(v),122(v) 11. CR ( 3)Al 1 1.99993 -2.80154 12. CR ( 4)Al 1 1.99995 -2.79920 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60923 15. CR ( 2)Al 2 1.99943 -4.77077 118(v),117(v) 16. CR ( 3)Al 2 1.99993 -2.80154 17. CR ( 4)Al 2 1.99995 -2.79920 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.72243 20. CR ( 2)Cl 3 1.99979 -10.05789 65(v),56(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99994 -7.28005 22. CR ( 4)Cl 3 1.99998 -7.27721 23. CR ( 5)Cl 3 1.99997 -7.27991 24. CR ( 1)Cl 4 2.00000 -100.72243 25. CR ( 2)Cl 4 1.99979 -10.05789 56(v),65(v),64(v),55(v) 26. CR ( 3)Cl 4 1.99994 -7.28004 27. CR ( 4)Cl 4 1.99998 -7.27721 28. CR ( 5)Cl 4 1.99997 -7.27991 29. CR ( 1)Cl 5 2.00000 -100.87473 30. CR ( 2)Cl 5 1.99977 -9.78147 57(v),60(v),55(v) 31. CR ( 3)Cl 5 1.99998 -7.22190 32. CR ( 4)Cl 5 1.99994 -7.22617 33. CR ( 5)Cl 5 1.99999 -7.22206 34. CR ( 1)Cl 6 2.00000 -100.87473 35. CR ( 2)Cl 6 1.99977 -9.78147 66(v),69(v),64(v) 36. CR ( 3)Cl 6 1.99998 -7.22189 37. CR ( 4)Cl 6 1.99994 -7.22617 38. CR ( 5)Cl 6 1.99999 -7.22205 39. LP ( 1)Cl 3 1.98242 -0.80900 65(v),56(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95287 -0.39716 120(v),124(v),119(v),123(v) 41. LP ( 1)Cl 4 1.98242 -0.80901 56(v),65(v),64(v),55(v) 42. LP ( 2)Cl 4 1.95287 -0.39716 124(v),120(v),123(v),119(v) 43. LP ( 1)Cl 5 1.98350 -0.89058 57(v),120(v),60(v),55(v) 44. LP ( 2)Cl 5 1.93152 -0.34145 120(v),117(v),118(v),55(v) 116(r),57(v),113(r) 45. LP ( 3)Cl 5 1.92441 -0.34350 118(v),117(v),58(v),56(v) 46. LP ( 1)Cl 6 1.98350 -0.89058 66(v),124(v),69(v),64(v) 47. LP ( 2)Cl 6 1.93152 -0.34145 124(v),122(v),121(v),64(v) 112(r),66(v),109(r) 48. LP ( 3)Cl 6 1.92442 -0.34350 121(v),122(v),67(v),65(v) 49. LP ( 1)Br 7 1.97997 -0.62594 68(v),66(v),123(v),112(g) 109(g),64(v) 50. LP ( 2)Br 7 1.92813 -0.31076 123(v),122(v),121(v),64(v) 69(v) 51. LP ( 3)Br 7 1.91961 -0.31209 121(v),122(v),67(v),65(v) 52. LP ( 1)Br 8 1.97997 -0.62595 59(v),57(v),119(v),116(g) 113(g),55(v) 53. LP ( 2)Br 8 1.92813 -0.31077 119(v),117(v),118(v),55(v) 60(v) 54. LP ( 3)Br 8 1.91961 -0.31209 118(v),117(v),58(v),56(v) 55. RY*( 1)Al 1 0.02589 0.38568 56. RY*( 2)Al 1 0.02303 0.39088 57. RY*( 3)Al 1 0.02014 0.37417 58. RY*( 4)Al 1 0.00828 0.40266 59. RY*( 5)Al 1 0.00520 0.34097 60. RY*( 6)Al 1 0.00311 0.28400 61. RY*( 7)Al 1 0.00206 0.20991 62. RY*( 8)Al 1 0.00187 0.36959 63. RY*( 9)Al 1 0.00068 0.19471 64. RY*( 1)Al 2 0.02589 0.38568 65. RY*( 2)Al 2 0.02303 0.39088 66. RY*( 3)Al 2 0.02014 0.37417 67. RY*( 4)Al 2 0.00828 0.40266 68. RY*( 5)Al 2 0.00520 0.34097 69. RY*( 6)Al 2 0.00311 0.28401 70. RY*( 7)Al 2 0.00206 0.20991 71. RY*( 8)Al 2 0.00187 0.36957 72. RY*( 9)Al 2 0.00068 0.19470 73. RY*( 1)Cl 3 0.00039 0.75260 74. RY*( 2)Cl 3 0.00035 0.76796 75. RY*( 3)Cl 3 0.00026 0.80488 76. RY*( 4)Cl 3 0.00026 1.03316 77. RY*( 5)Cl 3 0.00018 0.69487 78. RY*( 6)Cl 3 0.00014 0.67199 79. RY*( 7)Cl 3 0.00014 0.63291 80. RY*( 8)Cl 3 0.00005 0.52105 81. RY*( 9)Cl 3 0.00002 0.77066 82. RY*( 1)Cl 4 0.00039 0.75259 83. RY*( 2)Cl 4 0.00035 0.76798 84. RY*( 3)Cl 4 0.00026 0.80489 85. RY*( 4)Cl 4 0.00026 1.03316 86. RY*( 5)Cl 4 0.00018 0.69485 87. RY*( 6)Cl 4 0.00014 0.67202 88. RY*( 7)Cl 4 0.00014 0.63291 89. RY*( 8)Cl 4 0.00005 0.52104 90. RY*( 9)Cl 4 0.00002 0.77066 91. RY*( 1)Cl 5 0.00027 0.79678 92. RY*( 2)Cl 5 0.00015 0.89369 93. RY*( 3)Cl 5 0.00011 0.64762 94. RY*( 4)Cl 5 0.00012 0.57377 95. RY*( 5)Cl 5 0.00007 0.75576 96. RY*( 6)Cl 5 0.00004 0.71869 97. RY*( 7)Cl 5 0.00001 0.73720 98. RY*( 8)Cl 5 0.00001 0.84353 99. RY*( 9)Cl 5 0.00000 0.81854 100. RY*( 1)Cl 6 0.00027 0.79679 101. RY*( 2)Cl 6 0.00015 0.89371 102. RY*( 3)Cl 6 0.00011 0.64760 103. RY*( 4)Cl 6 0.00012 0.57377 104. RY*( 5)Cl 6 0.00007 0.75578 105. RY*( 6)Cl 6 0.00004 0.71864 106. RY*( 7)Cl 6 0.00001 0.73723 107. RY*( 8)Cl 6 0.00001 0.84354 108. RY*( 9)Cl 6 0.00000 0.81856 109. RY*( 1)Br 7 0.00007 3.68647 110. RY*( 2)Br 7 0.00005 0.80313 111. RY*( 3)Br 7 0.00004 0.55473 112. RY*( 4)Br 7 0.00001 15.73253 113. RY*( 1)Br 8 0.00007 3.68683 114. RY*( 2)Br 8 0.00005 0.80360 115. RY*( 3)Br 8 0.00004 0.55473 116. RY*( 4)Br 8 0.00001 15.73171 117. BD*( 1)Al 1 -Cl 3 0.13486 0.02587 122(v),121(g),118(g),56(g) 120(g),119(g),55(g),76(g) 118. BD*( 1)Al 1 -Cl 4 0.13488 0.02584 122(g),121(v),117(g),56(g) 120(g),119(g),55(g),85(g) 119. BD*( 1)Al 1 -Cl 5 0.07897 0.10884 120. BD*( 1)Al 1 -Br 8 0.07480 0.11262 121. BD*( 1)Al 2 -Cl 3 0.13488 0.02585 117(g),122(g),118(v),65(g) 124(g),123(g),64(g),76(g) 122. BD*( 1)Al 2 -Cl 4 0.13486 0.02587 117(v),118(g),121(g),65(g) 124(g),123(g),64(g),85(g) 123. BD*( 1)Al 2 -Cl 6 0.07897 0.10884 124. BD*( 1)Al 2 -Br 7 0.07480 0.11262 ------------------------------- Total Lewis 162.96695 ( 99.3701%) Valence non-Lewis 0.84702 ( 0.5165%) Rydberg non-Lewis 0.18604 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000005051 -0.000010760 -0.000007044 2 13 0.000003362 0.000010972 0.000003181 3 17 -0.000003733 0.000001860 0.000002969 4 17 0.000005459 -0.000001949 0.000000877 5 17 -0.000000558 -0.000000896 -0.000000010 6 17 0.000000431 0.000000871 -0.000000064 7 35 0.000000340 0.000002549 -0.000000012 8 35 -0.000000250 -0.000002647 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010972 RMS 0.000004128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004832 RMS 0.000002716 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10136 0.11442 0.11443 0.13518 Eigenvalues --- 0.13518 0.13589 0.13589 0.14730 0.14734 Eigenvalues --- 0.14881 0.15711 0.16104 0.16743 0.18102 Eigenvalues --- 0.25000 0.25738 0.25738 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000011D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34264 0.00000 0.00000 0.00003 0.00003 4.34267 R2 4.34286 0.00000 0.00000 -0.00003 -0.00003 4.34283 R3 3.95668 0.00000 0.00000 0.00000 0.00000 3.95667 R4 4.29842 0.00000 0.00000 0.00000 0.00000 4.29842 R5 4.34281 0.00000 0.00000 -0.00001 -0.00001 4.34280 R6 4.34266 0.00000 0.00000 0.00002 0.00002 4.34268 R7 3.95668 0.00000 0.00000 0.00000 0.00000 3.95667 R8 4.29843 0.00000 0.00000 0.00000 0.00000 4.29842 A1 1.57365 0.00000 0.00000 0.00000 0.00000 1.57365 A2 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A3 1.92907 0.00000 0.00000 -0.00003 -0.00003 1.92904 A4 1.91712 0.00000 0.00000 0.00003 0.00003 1.91715 A5 1.92902 0.00000 0.00000 -0.00003 -0.00003 1.92899 A6 2.12042 0.00000 0.00000 -0.00001 -0.00001 2.12042 A7 1.57365 0.00000 0.00000 0.00000 0.00000 1.57365 A8 1.91712 0.00000 0.00000 0.00003 0.00003 1.91715 A9 1.92903 0.00000 0.00000 -0.00003 -0.00003 1.92900 A10 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A11 1.92907 0.00000 0.00000 -0.00003 -0.00003 1.92904 A12 2.12042 0.00000 0.00000 0.00000 0.00000 2.12041 A13 1.56795 0.00000 0.00000 -0.00001 -0.00001 1.56794 A14 1.56793 0.00000 0.00000 0.00000 0.00000 1.56794 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 -1.94118 0.00000 0.00000 0.00003 0.00003 -1.94114 D3 1.95561 0.00000 0.00000 0.00004 0.00004 1.95565 D4 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D5 1.94122 0.00000 0.00000 -0.00003 -0.00003 1.94118 D6 -1.95565 0.00000 0.00000 -0.00004 -0.00004 -1.95569 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 -1.94107 0.00000 0.00000 -0.00011 -0.00011 -1.94118 D9 1.95580 0.00000 0.00000 -0.00011 -0.00011 1.95569 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 1.94103 0.00000 0.00000 0.00011 0.00011 1.94114 D12 -1.95576 0.00000 0.00000 0.00011 0.00011 -1.95566 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.202490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.298 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.298 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1633 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8452 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.5275 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8428 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.5248 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.4912 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1637 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8426 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5252 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8452 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.5273 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.491 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8369 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8361 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0042 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.2213 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 112.0482 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0042 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.2234 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -112.0507 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0042 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -111.2152 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.059 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0042 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 111.2129 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503985 -0.609231 0.000044 2 13 0 -1.503950 0.609175 -0.000039 3 17 0 0.000003 -0.000121 1.627295 4 17 0 -0.000042 -0.000085 -1.627314 5 17 0 1.747783 -2.688771 -0.000014 6 17 0 -1.747532 2.688741 0.000031 7 35 0 -3.292178 -0.796590 0.000006 8 35 0 3.292062 0.796726 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 2.298026 2.298116 0.000000 4 Cl 2.298141 2.298034 3.254609 0.000000 5 Cl 2.093782 4.631438 3.596068 3.596113 0.000000 6 Cl 4.631305 2.093783 3.596088 3.596076 6.413647 7 Br 4.799822 2.274629 3.757778 3.757759 5.383452 8 Br 2.274628 4.799678 3.757756 3.757790 3.812281 6 7 8 6 Cl 0.000000 7 Br 3.812279 0.000000 8 Br 5.383050 6.774281 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 13 0 1.503985 0.609231 -0.000044 2 13 0 -1.503950 -0.609175 0.000039 3 17 0 0.000003 0.000121 -1.627295 4 17 0 -0.000042 0.000085 1.627314 5 17 0 1.747783 2.688771 0.000014 6 17 0 -1.747532 -2.688741 -0.000031 7 35 0 -3.292178 0.796590 -0.000006 8 35 0 3.292062 -0.796726 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238424 0.2263814 0.1891302 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-Mar-2014 \0\\# rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput opt(maxcycle=50)\\Isomer4MO\\0,1\Al,1.50398549,-0.60923095,0.00004432\ Al,-1.50395008,0.60917492,-0.00003939\Cl,0.00000335,-0.00012145,1.6272 9513\Cl,-0.00004183,-0.00008503,-1.62731412\Cl,1.74778288,-2.68877122, -0.00001379\Cl,-1.7475318,2.68874142,0.00003099\Br,-3.29217834,-0.7965 9036,0.00000627\Br,3.29206193,0.79672593,-0.00000723\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-2352.4162986\RMSD=4.783e-09\RMSF=4.128e-06\Dipo le=0.0000101,-0.0000733,0.0000277\Quadrupole=-4.0756715,-2.3007351,6.3 764066,0.2578902,0.0003145,-0.0001782\PG=C01 [X(Al2Br2Cl4)]\\@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 1 minutes 14.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 14:49:43 2014.