Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286692/Gau-9568.inp" -scrdir="/scratch/webmo-13362/286692/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9569. 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: EM64L-G09RevD.01 24-Apr-2013 1-Sep-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------------ C5H7O2(-1) pentandione enolate ------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 5 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 O 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.55792 B2 1.42289 B3 1.42289 B4 1.55792 B5 1.09479 B6 1.09979 B7 1.09979 B8 1.24534 B9 1.09173 B10 1.24534 B11 1.09479 B12 1.09979 B13 1.09979 A1 114.23873 A2 127.84562 A3 114.23873 A4 108.74472 A5 111.70551 A6 111.70551 A7 116.80933 A8 116.07719 A9 116.80933 A10 108.74472 A11 111.70551 A12 111.70551 D1 180. D2 180. D3 180. D4 -59.78731 D5 59.78731 D6 0. D7 0. D8 180. D9 180. D10 -59.78731 D11 59.78731 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.557918 3 6 0 1.297456 0.000000 2.142072 4 6 0 1.632204 0.000000 3.525029 5 6 0 3.163378 0.000000 3.812461 6 1 0 3.317879 0.000000 4.896299 7 1 0 3.658004 -0.883013 3.382144 8 1 0 3.658004 0.883013 3.382144 9 8 0 0.875105 0.000000 4.513801 10 1 0 2.137624 0.000000 1.444946 11 8 0 -1.111480 0.000000 2.119594 12 1 0 -1.036726 0.000000 -0.351814 13 1 0 0.514188 0.883013 -0.406742 14 1 0 0.514188 -0.883013 -0.406742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557918 0.000000 3 C 2.504369 1.422894 0.000000 4 C 3.884575 2.556094 1.422894 0.000000 5 C 4.953970 3.884575 2.504369 1.557918 0.000000 6 H 5.914564 4.706709 3.415827 2.172989 1.094794 7 H 5.059605 4.181926 2.808857 2.214496 1.099791 8 H 5.059605 4.181926 2.808857 2.214496 1.099791 9 O 4.597848 3.082702 2.409040 1.245338 2.393338 10 H 2.580175 2.140607 1.091727 2.140607 2.580175 11 O 2.393338 1.245338 2.409040 3.082702 4.597848 12 H 1.094794 2.172989 3.415827 4.706709 5.914564 13 H 1.099791 2.214496 2.808857 4.181926 5.059605 14 H 1.099791 2.214496 2.808857 4.181926 5.059605 6 7 8 9 10 6 H 0.000000 7 H 1.785515 0.000000 8 H 1.785515 1.766026 0.000000 9 O 2.472539 3.131275 3.131275 0.000000 10 H 3.647580 2.616105 2.616105 3.318407 0.000000 11 O 5.227744 5.012157 5.012157 3.111068 3.318407 12 H 6.819478 6.063221 6.063221 5.227744 3.647580 13 H 6.063221 5.230496 4.923336 5.012157 2.616105 14 H 6.063221 4.923336 5.230496 5.012157 2.616105 11 12 13 14 11 O 0.000000 12 H 2.472539 0.000000 13 H 3.131275 1.785515 0.000000 14 H 3.131275 1.785515 1.766026 0.000000 Stoichiometry C5H7O2(1-) Framework group C2V[C2(CH),SGV(C4H2O2),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -2.476985 0.892407 2 6 0 0.000000 -1.278047 -0.102408 3 6 0 0.000000 0.000000 0.523070 4 6 0 0.000000 1.278047 -0.102408 5 6 0 0.000000 2.476985 0.892407 6 1 0 0.000000 3.409739 0.319219 7 1 0 -0.883013 2.461668 1.547841 8 1 0 0.883013 2.461668 1.547841 9 8 0 0.000000 1.555534 -1.316438 10 1 0 0.000000 0.000000 1.614797 11 8 0 0.000000 -1.555534 -1.316438 12 1 0 0.000000 -3.409739 0.319219 13 1 0 0.883013 -2.461668 1.547841 14 1 0 -0.883013 -2.461668 1.547841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4332886 1.6050672 1.2584342 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 47 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 40 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 277.8761733368 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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. NBasis= 119 RedAO= T EigKep= 2.90D-03 NBF= 47 15 17 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 47 15 17 40 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32260199. 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) = -345.213140086 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.90033 -18.90033 -10.05534 -10.05534 -10.01747 Alpha occ. eigenvalues -- -10.01747 -9.95662 -0.79969 -0.79107 -0.57571 Alpha occ. eigenvalues -- -0.55637 -0.50316 -0.37952 -0.29098 -0.26435 Alpha occ. eigenvalues -- -0.26433 -0.26034 -0.25482 -0.23345 -0.20127 Alpha occ. eigenvalues -- -0.18979 -0.17265 -0.16064 -0.13286 -0.04194 Alpha occ. eigenvalues -- -0.01630 -0.00039 Alpha virt. eigenvalues -- 0.18782 0.25623 0.26581 0.26742 0.31188 Alpha virt. eigenvalues -- 0.31208 0.32360 0.32616 0.37207 0.40286 Alpha virt. eigenvalues -- 0.41180 0.48416 0.49742 0.58575 0.60991 Alpha virt. eigenvalues -- 0.70907 0.72364 0.73943 0.74279 0.75880 Alpha virt. eigenvalues -- 0.77483 0.78707 0.82776 0.85536 0.88790 Alpha virt. eigenvalues -- 0.89550 0.90810 0.91402 0.92710 1.01954 Alpha virt. eigenvalues -- 1.02374 1.02746 1.05266 1.06588 1.07856 Alpha virt. eigenvalues -- 1.09099 1.10141 1.11657 1.17917 1.21876 Alpha virt. eigenvalues -- 1.24076 1.24439 1.32325 1.36536 1.37021 Alpha virt. eigenvalues -- 1.38325 1.49702 1.54822 1.58766 1.61588 Alpha virt. eigenvalues -- 1.63094 1.72293 1.84860 1.89919 1.93021 Alpha virt. eigenvalues -- 1.97959 1.98052 2.01010 2.02217 2.05220 Alpha virt. eigenvalues -- 2.08585 2.12247 2.12363 2.15749 2.17095 Alpha virt. eigenvalues -- 2.18694 2.31223 2.31263 2.33622 2.36165 Alpha virt. eigenvalues -- 2.42446 2.51469 2.54654 2.56673 2.57586 Alpha virt. eigenvalues -- 2.62001 2.75694 2.83486 2.91087 2.92985 Alpha virt. eigenvalues -- 2.95109 3.13689 3.15789 3.18722 3.44164 Alpha virt. eigenvalues -- 4.14985 4.20449 4.36769 4.42013 4.45496 Alpha virt. eigenvalues -- 4.63353 4.81503 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -18.90033 -18.90033 -10.05534 -10.05534 -10.01747 1 1 C 1S 0.00000 0.00001 0.00158 0.00165 0.70212 2 2S -0.00004 0.00010 -0.00007 0.00010 0.03557 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00005 -0.00002 -0.00005 0.00002 -0.00009 5 2PZ 0.00000 0.00001 0.00012 0.00016 0.00025 6 3S 0.00050 -0.00083 0.00344 0.00258 -0.01298 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00048 -0.00067 0.00172 0.00109 -0.00088 9 3PZ 0.00020 -0.00010 -0.00067 -0.00066 0.00061 10 4XX 0.00003 0.00000 -0.00005 0.00000 -0.00639 11 4YY 0.00008 -0.00006 -0.00016 -0.00013 -0.00649 12 4ZZ -0.00001 0.00000 -0.00034 -0.00030 -0.00653 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 0.00003 0.00014 0.00016 0.00011 16 2 C 1S 0.00003 -0.00003 0.70215 0.70215 -0.00175 17 2S -0.00025 0.00027 0.03440 0.03451 -0.00012 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00003 -0.00004 -0.00028 -0.00034 0.00013 20 2PZ 0.00006 -0.00009 -0.00033 -0.00037 -0.00005 21 3S 0.00048 -0.00254 -0.00722 -0.00973 0.00128 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00125 -0.00001 -0.00004 -0.00176 -0.00339 24 3PZ -0.00372 0.00344 -0.00491 -0.00525 0.00039 25 4XX 0.00007 -0.00007 -0.00659 -0.00657 -0.00003 26 4YY 0.00007 -0.00011 -0.00632 -0.00645 -0.00017 27 4ZZ 0.00054 -0.00058 -0.00572 -0.00580 -0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00010 -0.00018 0.00033 0.00024 0.00004 31 3 C 1S 0.00000 -0.00002 0.00296 0.00000 0.00000 32 2S 0.00000 -0.00006 -0.00025 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00011 0.00000 0.00000 0.00054 0.00017 35 2PZ 0.00000 0.00008 0.00011 0.00000 0.00000 36 3S 0.00000 -0.00072 0.00739 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00286 0.00000 0.00000 -0.00658 -0.00303 39 3PZ 0.00000 -0.00211 0.00185 0.00000 0.00000 40 4XX 0.00000 -0.00004 -0.00018 0.00000 0.00000 41 4YY 0.00000 0.00011 -0.00064 0.00000 0.00000 42 4ZZ 0.00000 -0.00006 -0.00039 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00000 0.00000 -0.00014 0.00013 46 4 C 1S -0.00003 -0.00003 0.70215 -0.70215 0.00175 47 2S 0.00025 0.00027 0.03440 -0.03451 0.00012 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00003 0.00004 0.00028 -0.00034 0.00013 50 2PZ -0.00006 -0.00009 -0.00033 0.00037 0.00005 51 3S -0.00048 -0.00254 -0.00722 0.00973 -0.00128 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00125 0.00001 0.00004 -0.00176 -0.00339 54 3PZ 0.00372 0.00344 -0.00491 0.00525 -0.00039 55 4XX -0.00007 -0.00007 -0.00659 0.00657 0.00003 56 4YY -0.00007 -0.00011 -0.00632 0.00645 0.00017 57 4ZZ -0.00054 -0.00058 -0.00572 0.00580 0.00012 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00010 0.00018 -0.00033 0.00024 0.00004 61 5 C 1S 0.00000 0.00001 0.00158 -0.00165 -0.70212 62 2S 0.00004 0.00010 -0.00007 -0.00010 -0.03557 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 0.00002 0.00005 0.00002 -0.00009 65 2PZ 0.00000 0.00001 0.00012 -0.00016 -0.00025 66 3S -0.00050 -0.00083 0.00344 -0.00258 0.01298 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00048 0.00067 -0.00172 0.00109 -0.00088 69 3PZ -0.00020 -0.00010 -0.00067 0.00066 -0.00061 70 4XX -0.00003 0.00000 -0.00005 0.00000 0.00639 71 4YY -0.00008 -0.00006 -0.00016 0.00013 0.00649 72 4ZZ 0.00001 0.00000 -0.00034 0.00030 0.00653 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00002 -0.00003 -0.00014 0.00016 0.00011 76 6 H 1S 0.00003 0.00003 -0.00007 0.00008 0.00002 77 2S -0.00017 -0.00027 0.00014 0.00013 -0.00182 78 7 H 1S 0.00000 0.00003 -0.00017 0.00009 0.00000 79 2S 0.00008 0.00007 0.00011 -0.00014 -0.00198 80 8 H 1S 0.00000 0.00003 -0.00017 0.00009 0.00000 81 2S 0.00008 0.00007 0.00011 -0.00014 -0.00198 82 9 O 1S 0.70194 0.70195 0.00002 -0.00001 -0.00001 83 2S 0.01795 0.01795 0.00064 -0.00062 -0.00001 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.00014 -0.00014 0.00000 -0.00002 -0.00003 86 2PZ 0.00069 0.00070 -0.00005 0.00002 0.00001 87 3S 0.01095 0.01095 -0.00418 0.00408 0.00048 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00027 -0.00042 0.00053 -0.00023 0.00047 90 3PZ 0.00139 0.00143 -0.00185 0.00184 0.00013 91 4XX -0.00589 -0.00585 0.00055 -0.00054 0.00003 92 4YY -0.00587 -0.00583 0.00042 -0.00043 -0.00008 93 4ZZ -0.00554 -0.00549 -0.00012 0.00011 -0.00005 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ -0.00008 -0.00010 0.00011 -0.00007 0.00006 97 10 H 1S 0.00000 0.00022 -0.00035 0.00000 0.00000 98 2S 0.00000 0.00091 -0.00173 0.00000 0.00000 99 11 O 1S -0.70194 0.70195 0.00002 0.00001 0.00001 100 2S -0.01795 0.01795 0.00064 0.00062 0.00001 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY -0.00014 0.00014 0.00000 -0.00002 -0.00003 103 2PZ -0.00069 0.00070 -0.00005 -0.00002 -0.00001 104 3S -0.01095 0.01095 -0.00418 -0.00408 -0.00048 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY -0.00027 0.00042 -0.00053 -0.00023 0.00047 107 3PZ -0.00139 0.00143 -0.00185 -0.00184 -0.00013 108 4XX 0.00589 -0.00585 0.00055 0.00054 -0.00003 109 4YY 0.00587 -0.00583 0.00042 0.00043 0.00008 110 4ZZ 0.00554 -0.00549 -0.00012 -0.00011 0.00005 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00008 0.00010 -0.00011 -0.00007 0.00006 114 12 H 1S -0.00003 0.00003 -0.00007 -0.00008 -0.00002 115 2S 0.00017 -0.00027 0.00014 -0.00013 0.00182 116 13 H 1S 0.00000 0.00003 -0.00017 -0.00009 0.00000 117 2S -0.00008 0.00007 0.00011 0.00014 0.00198 118 14 H 1S 0.00000 0.00003 -0.00017 -0.00009 0.00000 119 2S -0.00008 0.00007 0.00011 0.00014 0.00198 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.01747 -9.95662 -0.79969 -0.79107 -0.57571 1 1 C 1S 0.70208 0.00003 -0.01667 0.01683 -0.10033 2 2S 0.03539 -0.00011 0.03079 -0.03107 0.19183 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00014 0.00000 0.01175 -0.01080 0.02252 5 2PZ 0.00022 0.00002 -0.01659 0.01710 0.00267 6 3S -0.01191 0.00062 0.00653 -0.00608 0.17114 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00047 0.00019 -0.00634 0.00709 0.00225 9 3PZ 0.00029 -0.00049 -0.00378 0.00536 0.00794 10 4XX -0.00647 -0.00003 -0.00093 0.00102 0.00033 11 4YY -0.00654 0.00005 0.00136 -0.00102 0.00122 12 4ZZ -0.00653 0.00006 0.00290 -0.00320 -0.00101 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00008 -0.00001 -0.00306 0.00288 -0.00005 16 2 C 1S -0.00176 -0.00242 -0.08619 0.08264 -0.05899 17 2S -0.00031 -0.00050 0.16564 -0.15815 0.11790 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00007 -0.00034 -0.02321 0.03528 0.02914 20 2PZ 0.00000 -0.00015 -0.11108 0.11760 0.13156 21 3S 0.00328 0.00606 0.05266 -0.08331 0.08647 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00120 0.00357 -0.00666 -0.00937 0.00626 24 3PZ 0.00086 -0.00036 0.03508 -0.04327 0.02720 25 4XX -0.00014 -0.00013 -0.01416 0.01385 -0.00466 26 4YY -0.00018 -0.00034 -0.01045 0.01191 0.00920 27 4ZZ -0.00015 -0.00030 0.01288 -0.01388 -0.00815 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00009 -0.00019 0.00705 -0.00702 -0.00398 31 3 C 1S -0.00007 0.99279 -0.02882 0.00000 -0.10707 32 2S -0.00017 0.04982 0.05197 0.00000 0.20342 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.03406 0.00000 35 2PZ -0.00006 -0.00004 -0.02489 0.00000 0.00274 36 3S -0.00024 -0.01753 0.01880 0.00000 0.13776 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.03705 0.00000 39 3PZ 0.00016 0.00349 -0.03329 0.00000 0.01345 40 4XX -0.00009 -0.00951 -0.00355 0.00000 -0.01103 41 4YY 0.00006 -0.00908 0.00512 0.00000 0.00524 42 4ZZ 0.00009 -0.00940 0.00273 0.00000 -0.00134 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00702 0.00000 46 4 C 1S -0.00176 -0.00242 -0.08619 -0.08264 -0.05899 47 2S -0.00031 -0.00050 0.16564 0.15815 0.11790 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00007 0.00034 0.02321 0.03528 -0.02914 50 2PZ 0.00000 -0.00015 -0.11108 -0.11760 0.13156 51 3S 0.00328 0.00606 0.05266 0.08331 0.08647 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00120 -0.00357 0.00666 -0.00937 -0.00626 54 3PZ 0.00086 -0.00036 0.03508 0.04327 0.02720 55 4XX -0.00014 -0.00013 -0.01416 -0.01385 -0.00466 56 4YY -0.00018 -0.00034 -0.01045 -0.01191 0.00920 57 4ZZ -0.00015 -0.00030 0.01288 0.01388 -0.00815 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00009 0.00019 -0.00705 -0.00702 0.00398 61 5 C 1S 0.70208 0.00003 -0.01667 -0.01683 -0.10033 62 2S 0.03539 -0.00011 0.03079 0.03107 0.19183 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00014 0.00000 -0.01175 -0.01080 -0.02252 65 2PZ 0.00022 0.00002 -0.01659 -0.01710 0.00267 66 3S -0.01191 0.00062 0.00653 0.00608 0.17114 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00047 -0.00019 0.00634 0.00709 -0.00225 69 3PZ 0.00029 -0.00049 -0.00378 -0.00536 0.00794 70 4XX -0.00647 -0.00003 -0.00093 -0.00102 0.00033 71 4YY -0.00654 0.00005 0.00136 0.00102 0.00122 72 4ZZ -0.00653 0.00006 0.00290 0.00320 -0.00101 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00008 0.00001 0.00306 0.00288 0.00005 76 6 H 1S -0.00006 -0.00003 0.00857 0.00890 0.05690 77 2S 0.00191 0.00003 0.00062 0.00142 0.01308 78 7 H 1S -0.00005 -0.00002 0.00614 0.00614 0.06659 79 2S 0.00194 0.00012 0.00099 0.00174 0.01815 80 8 H 1S -0.00005 -0.00002 0.00614 0.00614 0.06659 81 2S 0.00194 0.00012 0.00099 0.00174 0.01815 82 9 O 1S -0.00001 0.00005 -0.13442 -0.13810 0.05199 83 2S -0.00008 0.00020 0.28677 0.29628 -0.11608 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00002 -0.00004 -0.02226 -0.02011 0.00290 86 2PZ -0.00002 0.00004 0.10422 0.10636 -0.00615 87 3S -0.00003 -0.00153 0.29749 0.30498 -0.12283 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00018 0.00060 -0.00995 -0.00433 -0.00081 90 3PZ -0.00001 -0.00030 0.04083 0.04179 0.00442 91 4XX -0.00013 0.00007 -0.00657 -0.00591 0.00051 92 4YY 0.00000 0.00016 -0.00803 -0.00835 0.00161 93 4ZZ 0.00000 0.00024 0.00526 0.00595 0.00269 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ -0.00001 0.00006 -0.00380 -0.00326 -0.00012 97 10 H 1S -0.00012 -0.00043 0.00999 0.00000 0.07068 98 2S 0.00024 0.00130 0.01376 0.00000 0.02109 99 11 O 1S -0.00001 0.00005 -0.13442 0.13810 0.05199 100 2S -0.00008 0.00020 0.28677 -0.29628 -0.11608 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY -0.00002 0.00004 0.02226 -0.02011 -0.00290 103 2PZ -0.00002 0.00004 0.10422 -0.10636 -0.00615 104 3S -0.00003 -0.00153 0.29749 -0.30498 -0.12283 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00018 -0.00060 0.00995 -0.00433 0.00081 107 3PZ -0.00001 -0.00030 0.04083 -0.04179 0.00442 108 4XX -0.00013 0.00007 -0.00657 0.00591 0.00051 109 4YY 0.00000 0.00016 -0.00803 0.00835 0.00161 110 4ZZ 0.00000 0.00024 0.00526 -0.00595 0.00269 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00001 -0.00006 0.00380 -0.00326 0.00012 114 12 H 1S -0.00006 -0.00003 0.00857 -0.00890 0.05690 115 2S 0.00191 0.00003 0.00062 -0.00142 0.01308 116 13 H 1S -0.00005 -0.00002 0.00614 -0.00614 0.06659 117 2S 0.00194 0.00012 0.00099 -0.00174 0.01815 118 14 H 1S -0.00005 -0.00002 0.00614 -0.00614 0.06659 119 2S 0.00194 0.00012 0.00099 -0.00174 0.01815 11 12 13 14 15 (B2)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -0.55637 -0.50316 -0.37952 -0.29098 -0.26435 1 1 C 1S -0.13044 0.09264 -0.04074 -0.00426 0.00239 2 2S 0.25009 -0.18083 0.08389 0.00784 -0.00378 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00774 0.04798 -0.14274 -0.07337 0.07782 5 2PZ 0.00498 -0.01307 0.06235 0.20352 0.26034 6 3S 0.23241 -0.17672 0.08340 -0.00761 -0.03140 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00115 0.02198 -0.06268 -0.02179 0.03605 9 3PZ 0.00972 -0.00498 0.02288 0.10125 0.13162 10 4XX 0.00095 -0.00199 0.00424 0.00880 0.01203 11 4YY -0.00004 0.00394 -0.00610 -0.00661 -0.01034 12 4ZZ -0.00063 -0.00135 0.00182 -0.00064 0.00039 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00109 -0.00433 0.00972 0.00610 -0.00273 16 2 C 1S -0.04365 -0.04041 0.10571 0.07522 0.01932 17 2S 0.08758 0.08444 -0.22799 -0.16940 -0.04317 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.03677 0.15396 -0.08151 0.13385 0.15535 20 2PZ 0.10656 0.03984 -0.12221 -0.01336 0.03330 21 3S 0.05813 0.05720 -0.17709 -0.13965 -0.04746 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00741 0.02437 -0.01799 0.02158 0.00873 24 3PZ 0.01878 0.00781 -0.05041 -0.03921 -0.00688 25 4XX -0.00331 -0.00332 0.00768 0.00549 0.00263 26 4YY 0.00568 0.00305 0.00465 0.00019 -0.00633 27 4ZZ -0.00480 -0.00654 0.00978 0.01248 0.00860 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00800 0.00888 -0.00239 0.00501 -0.00029 31 3 C 1S 0.00000 -0.14300 0.00000 -0.04866 0.00000 32 2S 0.00000 0.27446 0.00000 0.09546 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.07124 0.00000 0.27163 0.00000 -0.10382 35 2PZ 0.00000 -0.02688 0.00000 0.10446 0.00000 36 3S 0.00000 0.23469 0.00000 0.13347 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.01642 0.00000 0.06002 0.00000 -0.07026 39 3PZ 0.00000 0.00990 0.00000 0.03163 0.00000 40 4XX 0.00000 -0.01391 0.00000 -0.00407 0.00000 41 4YY 0.00000 0.00074 0.00000 -0.01184 0.00000 42 4ZZ 0.00000 0.00148 0.00000 0.00977 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00046 0.00000 -0.01013 0.00000 0.00221 46 4 C 1S 0.04365 -0.04041 -0.10571 0.07522 -0.01932 47 2S -0.08758 0.08444 0.22799 -0.16940 0.04317 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.03677 -0.15396 -0.08151 -0.13385 0.15535 50 2PZ -0.10656 0.03984 0.12221 -0.01336 -0.03330 51 3S -0.05813 0.05720 0.17709 -0.13965 0.04746 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00741 -0.02437 -0.01799 -0.02158 0.00873 54 3PZ -0.01878 0.00781 0.05041 -0.03921 0.00688 55 4XX 0.00331 -0.00332 -0.00768 0.00549 -0.00263 56 4YY -0.00568 0.00305 -0.00465 0.00019 0.00633 57 4ZZ 0.00480 -0.00654 -0.00978 0.01248 -0.00860 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00800 -0.00888 -0.00239 -0.00501 -0.00029 61 5 C 1S 0.13044 0.09264 0.04074 -0.00426 -0.00239 62 2S -0.25009 -0.18083 -0.08389 0.00784 0.00378 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00774 -0.04798 -0.14274 0.07337 0.07782 65 2PZ -0.00498 -0.01307 -0.06235 0.20352 -0.26034 66 3S -0.23241 -0.17672 -0.08340 -0.00761 0.03140 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00115 -0.02198 -0.06268 0.02179 0.03605 69 3PZ -0.00972 -0.00498 -0.02288 0.10125 -0.13162 70 4XX -0.00095 -0.00199 -0.00424 0.00880 -0.01203 71 4YY 0.00004 0.00394 0.00610 -0.00661 0.01034 72 4ZZ 0.00063 -0.00135 -0.00182 -0.00064 -0.00039 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00109 0.00433 0.00972 -0.00610 -0.00273 76 6 H 1S -0.08269 -0.08013 -0.08083 -0.01982 0.12782 77 2S -0.02245 -0.02810 -0.04840 -0.00095 0.10044 78 7 H 1S -0.08841 -0.06938 -0.05400 0.07851 -0.09804 79 2S -0.02538 -0.02476 -0.03237 0.06612 -0.08581 80 8 H 1S -0.08841 -0.06938 -0.05400 0.07851 -0.09804 81 2S -0.02538 -0.02476 -0.03237 0.06612 -0.08581 82 9 O 1S -0.03888 0.01891 0.04499 -0.05787 0.03561 83 2S 0.08759 -0.04193 -0.10254 0.12630 -0.07940 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.01385 -0.03584 -0.03111 -0.03121 0.06485 86 2PZ -0.00026 -0.00150 0.05798 -0.17063 0.12278 87 3S 0.09359 -0.04941 -0.12516 0.19874 -0.12725 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00267 -0.01789 -0.02198 -0.01832 0.04071 90 3PZ -0.00498 0.00311 0.04031 -0.09988 0.06843 91 4XX 0.00004 0.00017 -0.00112 0.00017 -0.00128 92 4YY -0.00061 0.00197 0.00039 0.00022 -0.00081 93 4ZZ -0.00250 0.00095 0.00813 -0.01780 0.01011 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ -0.00122 -0.00437 -0.00418 -0.00214 0.00583 97 10 H 1S 0.00000 0.08643 0.00000 0.11541 0.00000 98 2S 0.00000 0.01959 0.00000 0.10327 0.00000 99 11 O 1S 0.03888 0.01891 -0.04499 -0.05787 -0.03561 100 2S -0.08759 -0.04193 0.10254 0.12630 0.07940 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY -0.01385 0.03584 -0.03111 0.03121 0.06485 103 2PZ 0.00026 -0.00150 -0.05798 -0.17063 -0.12278 104 3S -0.09359 -0.04941 0.12516 0.19874 0.12725 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY -0.00267 0.01789 -0.02198 0.01832 0.04071 107 3PZ 0.00498 0.00311 -0.04031 -0.09988 -0.06843 108 4XX -0.00004 0.00017 0.00112 0.00017 0.00128 109 4YY 0.00061 0.00197 -0.00039 0.00022 0.00081 110 4ZZ 0.00250 0.00095 -0.00813 -0.01780 -0.01011 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00122 0.00437 -0.00418 0.00214 0.00583 114 12 H 1S 0.08269 -0.08013 0.08083 -0.01982 -0.12782 115 2S 0.02245 -0.02810 0.04840 -0.00095 -0.10044 116 13 H 1S 0.08841 -0.06938 0.05400 0.07851 0.09804 117 2S 0.02538 -0.02476 0.03237 0.06612 0.08581 118 14 H 1S 0.08841 -0.06938 0.05400 0.07851 0.09804 119 2S 0.02538 -0.02476 0.03237 0.06612 0.08581 16 17 18 19 20 (A1)--O (B1)--O (A2)--O (A1)--O (B2)--O Eigenvalues -- -0.26433 -0.26034 -0.25482 -0.23345 -0.20127 1 1 C 1S 0.00707 0.00000 0.00000 -0.00164 -0.00803 2 2S -0.01682 0.00000 0.00000 0.00344 0.01353 3 2PX 0.00000 0.28266 0.29709 0.00000 0.00000 4 2PY 0.12244 0.00000 0.00000 0.24379 0.11528 5 2PZ -0.08192 0.00000 0.00000 0.17608 -0.10715 6 3S 0.00038 0.00000 0.00000 0.01134 0.07978 7 3PX 0.00000 0.12910 0.13544 0.00000 0.00000 8 3PY 0.08513 0.00000 0.00000 0.10966 0.10177 9 3PZ -0.04573 0.00000 0.00000 0.07292 -0.06565 10 4XX -0.00446 0.00000 0.00000 0.00918 -0.00438 11 4YY 0.00073 0.00000 0.00000 -0.01388 0.00439 12 4ZZ 0.00008 0.00000 0.00000 0.00401 -0.00340 13 4XY 0.00000 0.00190 0.00114 0.00000 0.00000 14 4XZ 0.00000 0.01500 0.01642 0.00000 0.00000 15 4YZ -0.00420 0.00000 0.00000 -0.01271 -0.00312 16 2 C 1S 0.01910 0.00000 0.00000 -0.02784 0.02853 17 2S -0.04013 0.00000 0.00000 0.06491 -0.06257 18 2PX 0.00000 0.12653 0.09893 0.00000 0.00000 19 2PY -0.19384 0.00000 0.00000 -0.05335 -0.09029 20 2PZ 0.10398 0.00000 0.00000 0.00756 0.23910 21 3S -0.06580 0.00000 0.00000 0.04912 -0.13038 22 3PX 0.00000 0.05263 0.04417 0.00000 0.00000 23 3PY -0.05150 0.00000 0.00000 -0.02460 -0.04348 24 3PZ 0.02034 0.00000 0.00000 0.01319 -0.03865 25 4XX 0.00224 0.00000 0.00000 -0.00158 0.00540 26 4YY -0.00312 0.00000 0.00000 -0.01085 0.01076 27 4ZZ 0.00726 0.00000 0.00000 0.00448 -0.00198 28 4XY 0.00000 -0.00366 -0.00583 0.00000 0.00000 29 4XZ 0.00000 0.00236 0.00233 0.00000 0.00000 30 4YZ 0.00517 0.00000 0.00000 -0.00688 -0.00240 31 3 C 1S -0.00340 0.00000 0.00000 0.05243 0.00000 32 2S 0.00213 0.00000 0.00000 -0.10855 0.00000 33 2PX 0.00000 0.07788 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00645 35 2PZ 0.31840 0.00000 0.00000 -0.05824 0.00000 36 3S 0.01446 0.00000 0.00000 -0.12258 0.00000 37 3PX 0.00000 0.04932 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.11052 39 3PZ 0.10710 0.00000 0.00000 -0.04149 0.00000 40 4XX -0.00123 0.00000 0.00000 0.00352 0.00000 41 4YY -0.00317 0.00000 0.00000 0.01007 0.00000 42 4ZZ 0.01088 0.00000 0.00000 -0.00615 0.00000 43 4XY 0.00000 0.00000 -0.00588 0.00000 0.00000 44 4XZ 0.00000 -0.00146 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01065 46 4 C 1S 0.01910 0.00000 0.00000 -0.02784 -0.02853 47 2S -0.04013 0.00000 0.00000 0.06491 0.06257 48 2PX 0.00000 0.12653 -0.09893 0.00000 0.00000 49 2PY 0.19384 0.00000 0.00000 0.05335 -0.09029 50 2PZ 0.10398 0.00000 0.00000 0.00756 -0.23910 51 3S -0.06580 0.00000 0.00000 0.04912 0.13038 52 3PX 0.00000 0.05263 -0.04417 0.00000 0.00000 53 3PY 0.05150 0.00000 0.00000 0.02460 -0.04348 54 3PZ 0.02034 0.00000 0.00000 0.01319 0.03865 55 4XX 0.00224 0.00000 0.00000 -0.00158 -0.00540 56 4YY -0.00312 0.00000 0.00000 -0.01085 -0.01076 57 4ZZ 0.00726 0.00000 0.00000 0.00448 0.00198 58 4XY 0.00000 0.00366 -0.00583 0.00000 0.00000 59 4XZ 0.00000 0.00236 -0.00233 0.00000 0.00000 60 4YZ -0.00517 0.00000 0.00000 0.00688 -0.00240 61 5 C 1S 0.00707 0.00000 0.00000 -0.00164 0.00803 62 2S -0.01682 0.00000 0.00000 0.00344 -0.01353 63 2PX 0.00000 0.28266 -0.29709 0.00000 0.00000 64 2PY -0.12244 0.00000 0.00000 -0.24379 0.11528 65 2PZ -0.08192 0.00000 0.00000 0.17608 0.10715 66 3S 0.00038 0.00000 0.00000 0.01134 -0.07978 67 3PX 0.00000 0.12910 -0.13544 0.00000 0.00000 68 3PY -0.08513 0.00000 0.00000 -0.10966 0.10177 69 3PZ -0.04573 0.00000 0.00000 0.07292 0.06565 70 4XX -0.00446 0.00000 0.00000 0.00918 0.00438 71 4YY 0.00073 0.00000 0.00000 -0.01388 -0.00439 72 4ZZ 0.00008 0.00000 0.00000 0.00401 0.00340 73 4XY 0.00000 -0.00190 0.00114 0.00000 0.00000 74 4XZ 0.00000 0.01500 -0.01642 0.00000 0.00000 75 4YZ 0.00420 0.00000 0.00000 0.01271 -0.00312 76 6 H 1S -0.04411 0.00000 0.00000 -0.20000 0.01606 77 2S -0.01846 0.00000 0.00000 -0.19284 -0.00500 78 7 H 1S -0.03569 -0.14825 0.15750 0.07539 0.03780 79 2S -0.02426 -0.13580 0.14496 0.06908 0.04144 80 8 H 1S -0.03569 0.14825 -0.15750 0.07539 0.03780 81 2S -0.02426 0.13580 -0.14496 0.06908 0.04144 82 9 O 1S -0.02843 0.00000 0.00000 0.01036 0.04994 83 2S 0.05742 0.00000 0.00000 -0.01879 -0.10265 84 2PX 0.00000 0.08025 -0.06576 0.00000 0.00000 85 2PY 0.14429 0.00000 0.00000 -0.02272 -0.17506 86 2PZ -0.06212 0.00000 0.00000 0.06257 0.28345 87 3S 0.12168 0.00000 0.00000 -0.04584 -0.19306 88 3PX 0.00000 0.04756 -0.03813 0.00000 0.00000 89 3PY 0.08551 0.00000 0.00000 -0.01769 -0.11138 90 3PZ -0.02808 0.00000 0.00000 0.03513 0.16756 91 4XX -0.00112 0.00000 0.00000 0.00100 -0.00053 92 4YY -0.00636 0.00000 0.00000 -0.00030 0.00322 93 4ZZ -0.00541 0.00000 0.00000 0.00620 0.01810 94 4XY 0.00000 -0.00087 0.00032 0.00000 0.00000 95 4XZ 0.00000 0.00670 -0.00539 0.00000 0.00000 96 4YZ 0.01064 0.00000 0.00000 -0.00138 -0.01194 97 10 H 1S 0.19453 0.00000 0.00000 -0.08299 0.00000 98 2S 0.17434 0.00000 0.00000 -0.04477 0.00000 99 11 O 1S -0.02843 0.00000 0.00000 0.01036 -0.04994 100 2S 0.05742 0.00000 0.00000 -0.01879 0.10265 101 2PX 0.00000 0.08025 0.06576 0.00000 0.00000 102 2PY -0.14429 0.00000 0.00000 0.02272 -0.17506 103 2PZ -0.06212 0.00000 0.00000 0.06257 -0.28345 104 3S 0.12168 0.00000 0.00000 -0.04584 0.19306 105 3PX 0.00000 0.04756 0.03813 0.00000 0.00000 106 3PY -0.08551 0.00000 0.00000 0.01769 -0.11138 107 3PZ -0.02808 0.00000 0.00000 0.03513 -0.16756 108 4XX -0.00112 0.00000 0.00000 0.00100 0.00053 109 4YY -0.00636 0.00000 0.00000 -0.00030 -0.00322 110 4ZZ -0.00541 0.00000 0.00000 0.00620 -0.01810 111 4XY 0.00000 0.00087 0.00032 0.00000 0.00000 112 4XZ 0.00000 0.00670 0.00539 0.00000 0.00000 113 4YZ -0.01064 0.00000 0.00000 0.00138 -0.01194 114 12 H 1S -0.04411 0.00000 0.00000 -0.20000 -0.01606 115 2S -0.01846 0.00000 0.00000 -0.19284 0.00500 116 13 H 1S -0.03569 0.14825 0.15750 0.07539 -0.03780 117 2S -0.02426 0.13580 0.14496 0.06908 -0.04144 118 14 H 1S -0.03569 -0.14825 -0.15750 0.07539 -0.03780 119 2S -0.02426 -0.13580 -0.14496 0.06908 -0.04144 21 22 23 24 25 (B2)--O (A1)--O (B1)--O (A2)--O (A1)--O Eigenvalues -- -0.18979 -0.17265 -0.16064 -0.13286 -0.04194 1 1 C 1S 0.00833 0.01382 0.00000 0.00000 0.02622 2 2S -0.01533 -0.02676 0.00000 0.00000 -0.04565 3 2PX 0.00000 0.00000 -0.12443 0.08417 0.00000 4 2PY -0.22043 -0.08959 0.00000 0.00000 -0.07748 5 2PZ -0.05603 0.07811 0.00000 0.00000 0.11581 6 3S -0.07232 -0.09558 0.00000 0.00000 -0.23134 7 3PX 0.00000 0.00000 -0.05153 0.01622 0.00000 8 3PY -0.11928 -0.06998 0.00000 0.00000 -0.07456 9 3PZ 0.00707 0.05196 0.00000 0.00000 0.10180 10 4XX -0.00413 0.00232 0.00000 0.00000 0.00360 11 4YY 0.01369 -0.00451 0.00000 0.00000 -0.00444 12 4ZZ -0.00665 0.00460 0.00000 0.00000 0.00468 13 4XY 0.00000 0.00000 0.00525 -0.00486 0.00000 14 4XZ 0.00000 0.00000 -0.01356 0.01163 0.00000 15 4YZ 0.01142 0.00311 0.00000 0.00000 0.00062 16 2 C 1S -0.00516 0.00261 0.00000 0.00000 0.00042 17 2S 0.00527 -0.00103 0.00000 0.00000 0.00331 18 2PX 0.00000 0.00000 0.23325 -0.23309 0.00000 19 2PY 0.26020 -0.05029 0.00000 0.00000 0.05899 20 2PZ 0.06125 -0.24165 0.00000 0.00000 -0.01509 21 3S 0.05626 -0.06931 0.00000 0.00000 -0.03776 22 3PX 0.00000 0.00000 0.14743 -0.14399 0.00000 23 3PY 0.06715 -0.05210 0.00000 0.00000 -0.14046 24 3PZ 0.05639 0.01130 0.00000 0.00000 0.01381 25 4XX 0.00090 -0.00364 0.00000 0.00000 0.00120 26 4YY 0.00293 -0.01337 0.00000 0.00000 0.01085 27 4ZZ -0.00495 0.00919 0.00000 0.00000 -0.01194 28 4XY 0.00000 0.00000 0.00412 0.00391 0.00000 29 4XZ 0.00000 0.00000 -0.01277 0.01815 0.00000 30 4YZ 0.00322 0.00900 0.00000 0.00000 0.02661 31 3 C 1S 0.00000 -0.00371 0.00000 0.00000 -0.05059 32 2S 0.00000 0.00124 0.00000 0.00000 0.09652 33 2PX 0.00000 0.00000 0.17862 0.00000 0.00000 34 2PY -0.25734 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.22885 0.00000 0.00000 -0.13775 36 3S 0.00000 0.00677 0.00000 0.00000 0.39884 37 3PX 0.00000 0.00000 0.09634 0.00000 0.00000 38 3PY -0.05539 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.02060 0.00000 0.00000 -0.14038 40 4XX 0.00000 -0.00139 0.00000 0.00000 -0.00227 41 4YY 0.00000 -0.01339 0.00000 0.00000 -0.00034 42 4ZZ 0.00000 0.02179 0.00000 0.00000 -0.00869 43 4XY 0.00000 0.00000 0.00000 0.01066 0.00000 44 4XZ 0.00000 0.00000 -0.00664 0.00000 0.00000 45 4YZ 0.01089 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00516 0.00261 0.00000 0.00000 0.00042 47 2S -0.00527 -0.00103 0.00000 0.00000 0.00331 48 2PX 0.00000 0.00000 0.23325 0.23309 0.00000 49 2PY 0.26020 0.05029 0.00000 0.00000 -0.05899 50 2PZ -0.06125 -0.24165 0.00000 0.00000 -0.01509 51 3S -0.05626 -0.06931 0.00000 0.00000 -0.03776 52 3PX 0.00000 0.00000 0.14743 0.14399 0.00000 53 3PY 0.06715 0.05210 0.00000 0.00000 0.14046 54 3PZ -0.05639 0.01130 0.00000 0.00000 0.01381 55 4XX -0.00090 -0.00364 0.00000 0.00000 0.00120 56 4YY -0.00293 -0.01337 0.00000 0.00000 0.01085 57 4ZZ 0.00495 0.00919 0.00000 0.00000 -0.01194 58 4XY 0.00000 0.00000 -0.00412 0.00391 0.00000 59 4XZ 0.00000 0.00000 -0.01277 -0.01815 0.00000 60 4YZ 0.00322 -0.00900 0.00000 0.00000 -0.02661 61 5 C 1S -0.00833 0.01382 0.00000 0.00000 0.02622 62 2S 0.01533 -0.02676 0.00000 0.00000 -0.04565 63 2PX 0.00000 0.00000 -0.12443 -0.08417 0.00000 64 2PY -0.22043 0.08959 0.00000 0.00000 0.07748 65 2PZ 0.05603 0.07811 0.00000 0.00000 0.11581 66 3S 0.07232 -0.09558 0.00000 0.00000 -0.23134 67 3PX 0.00000 0.00000 -0.05153 -0.01622 0.00000 68 3PY -0.11928 0.06998 0.00000 0.00000 0.07456 69 3PZ -0.00707 0.05196 0.00000 0.00000 0.10180 70 4XX 0.00413 0.00232 0.00000 0.00000 0.00360 71 4YY -0.01369 -0.00451 0.00000 0.00000 -0.00444 72 4ZZ 0.00665 0.00460 0.00000 0.00000 0.00468 73 4XY 0.00000 0.00000 -0.00525 -0.00486 0.00000 74 4XZ 0.00000 0.00000 -0.01356 -0.01163 0.00000 75 4YZ 0.01142 -0.00311 0.00000 0.00000 -0.00062 76 6 H 1S -0.15138 0.00788 0.00000 0.00000 -0.01812 77 2S -0.16633 0.00064 0.00000 0.00000 0.04101 78 7 H 1S 0.03836 0.02413 0.08368 0.06315 0.03052 79 2S 0.04222 0.03849 0.09737 0.09069 0.06182 80 8 H 1S 0.03836 0.02413 -0.08368 -0.06315 0.03052 81 2S 0.04222 0.03849 -0.09737 -0.09069 0.06182 82 9 O 1S 0.01951 0.03623 0.00000 0.00000 -0.00038 83 2S -0.03267 -0.07153 0.00000 0.00000 0.00399 84 2PX 0.00000 0.00000 0.27763 0.35142 0.00000 85 2PY 0.10180 -0.06750 0.00000 0.00000 0.40373 86 2PZ 0.15381 0.30277 0.00000 0.00000 0.09476 87 3S -0.11754 -0.14184 0.00000 0.00000 -0.00490 88 3PX 0.00000 0.00000 0.17910 0.23511 0.00000 89 3PY 0.06544 -0.04917 0.00000 0.00000 0.29298 90 3PZ 0.07831 0.18837 0.00000 0.00000 0.06982 91 4XX 0.00195 -0.00026 0.00000 0.00000 0.00129 92 4YY -0.00091 0.00034 0.00000 0.00000 -0.00377 93 4ZZ 0.01250 0.01837 0.00000 0.00000 0.00663 94 4XY 0.00000 0.00000 -0.00369 -0.00290 0.00000 95 4XZ 0.00000 0.00000 0.01698 0.02064 0.00000 96 4YZ 0.00884 -0.00509 0.00000 0.00000 0.01118 97 10 H 1S 0.00000 0.18622 0.00000 0.00000 -0.06349 98 2S 0.00000 0.26799 0.00000 0.00000 -0.10313 99 11 O 1S -0.01951 0.03623 0.00000 0.00000 -0.00038 100 2S 0.03267 -0.07153 0.00000 0.00000 0.00399 101 2PX 0.00000 0.00000 0.27763 -0.35142 0.00000 102 2PY 0.10180 0.06750 0.00000 0.00000 -0.40373 103 2PZ -0.15381 0.30277 0.00000 0.00000 0.09476 104 3S 0.11754 -0.14184 0.00000 0.00000 -0.00490 105 3PX 0.00000 0.00000 0.17910 -0.23511 0.00000 106 3PY 0.06544 0.04917 0.00000 0.00000 -0.29298 107 3PZ -0.07831 0.18837 0.00000 0.00000 0.06982 108 4XX -0.00195 -0.00026 0.00000 0.00000 0.00129 109 4YY 0.00091 0.00034 0.00000 0.00000 -0.00377 110 4ZZ -0.01250 0.01837 0.00000 0.00000 0.00663 111 4XY 0.00000 0.00000 0.00369 -0.00290 0.00000 112 4XZ 0.00000 0.00000 0.01698 -0.02064 0.00000 113 4YZ 0.00884 0.00509 0.00000 0.00000 -0.01118 114 12 H 1S 0.15138 0.00788 0.00000 0.00000 -0.01812 115 2S 0.16633 0.00064 0.00000 0.00000 0.04101 116 13 H 1S -0.03836 0.02413 -0.08368 0.06315 0.03052 117 2S -0.04222 0.03849 -0.09737 0.09069 0.06182 118 14 H 1S -0.03836 0.02413 0.08368 -0.06315 0.03052 119 2S -0.04222 0.03849 0.09737 -0.09069 0.06182 26 27 28 29 30 (B2)--O (B1)--O (A2)--V (A1)--V (B1)--V Eigenvalues -- -0.01630 -0.00039 0.18782 0.25623 0.26581 1 1 C 1S -0.03722 0.00000 0.00000 -0.09072 0.00000 2 2S 0.07103 0.00000 0.00000 0.07863 0.00000 3 2PX 0.00000 -0.03397 0.01576 0.00000 0.18082 4 2PY 0.11946 0.00000 0.00000 -0.08088 0.00000 5 2PZ -0.12377 0.00000 0.00000 0.13431 0.00000 6 3S 0.26878 0.00000 0.00000 1.58089 0.00000 7 3PX 0.00000 -0.03484 0.13288 0.00000 0.61191 8 3PY 0.08363 0.00000 0.00000 -0.17951 0.00000 9 3PZ -0.11233 0.00000 0.00000 0.30282 0.00000 10 4XX -0.00176 0.00000 0.00000 -0.01170 0.00000 11 4YY -0.00047 0.00000 0.00000 -0.00819 0.00000 12 4ZZ -0.00325 0.00000 0.00000 -0.00778 0.00000 13 4XY 0.00000 0.00621 0.01510 0.00000 0.00651 14 4XZ 0.00000 -0.00336 -0.01694 0.00000 -0.01646 15 4YZ -0.00216 0.00000 0.00000 -0.00548 0.00000 16 2 C 1S 0.00820 0.00000 0.00000 0.00852 0.00000 17 2S -0.01869 0.00000 0.00000 0.01303 0.00000 18 2PX 0.00000 0.09799 0.36431 0.00000 0.24790 19 2PY -0.09564 0.00000 0.00000 -0.00930 0.00000 20 2PZ 0.00735 0.00000 0.00000 0.00959 0.00000 21 3S -0.01045 0.00000 0.00000 -0.12206 0.00000 22 3PX 0.00000 0.03896 0.36141 0.00000 0.23560 23 3PY 0.09299 0.00000 0.00000 0.16640 0.00000 24 3PZ 0.05210 0.00000 0.00000 -0.02452 0.00000 25 4XX 0.00091 0.00000 0.00000 -0.00266 0.00000 26 4YY -0.00511 0.00000 0.00000 0.00077 0.00000 27 4ZZ 0.00625 0.00000 0.00000 0.00644 0.00000 28 4XY 0.00000 0.01955 0.00194 0.00000 -0.01644 29 4XZ 0.00000 0.02461 0.02224 0.00000 0.00687 30 4YZ -0.03233 0.00000 0.00000 0.00494 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 -0.04140 0.00000 32 2S 0.00000 0.00000 0.00000 0.09562 0.00000 33 2PX 0.00000 0.41324 0.00000 0.00000 -0.22392 34 2PY 0.19940 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.12737 0.00000 36 3S 0.00000 0.00000 0.00000 0.37732 0.00000 37 3PX 0.00000 0.40052 0.00000 0.00000 -0.39631 38 3PY 0.22017 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.50917 0.00000 40 4XX 0.00000 0.00000 0.00000 -0.00447 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00283 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00546 0.00000 43 4XY 0.00000 0.00000 -0.03236 0.00000 0.00000 44 4XZ 0.00000 -0.00010 0.00000 0.00000 -0.01378 45 4YZ -0.00499 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00820 0.00000 0.00000 0.00852 0.00000 47 2S 0.01869 0.00000 0.00000 0.01303 0.00000 48 2PX 0.00000 0.09799 -0.36431 0.00000 0.24790 49 2PY -0.09564 0.00000 0.00000 0.00930 0.00000 50 2PZ -0.00735 0.00000 0.00000 0.00959 0.00000 51 3S 0.01045 0.00000 0.00000 -0.12206 0.00000 52 3PX 0.00000 0.03896 -0.36141 0.00000 0.23560 53 3PY 0.09299 0.00000 0.00000 -0.16640 0.00000 54 3PZ -0.05210 0.00000 0.00000 -0.02452 0.00000 55 4XX -0.00091 0.00000 0.00000 -0.00266 0.00000 56 4YY 0.00511 0.00000 0.00000 0.00077 0.00000 57 4ZZ -0.00625 0.00000 0.00000 0.00644 0.00000 58 4XY 0.00000 -0.01955 0.00194 0.00000 0.01644 59 4XZ 0.00000 0.02461 -0.02224 0.00000 0.00687 60 4YZ -0.03233 0.00000 0.00000 -0.00494 0.00000 61 5 C 1S 0.03722 0.00000 0.00000 -0.09072 0.00000 62 2S -0.07103 0.00000 0.00000 0.07863 0.00000 63 2PX 0.00000 -0.03397 -0.01576 0.00000 0.18082 64 2PY 0.11946 0.00000 0.00000 0.08088 0.00000 65 2PZ 0.12377 0.00000 0.00000 0.13431 0.00000 66 3S -0.26878 0.00000 0.00000 1.58089 0.00000 67 3PX 0.00000 -0.03484 -0.13288 0.00000 0.61191 68 3PY 0.08363 0.00000 0.00000 0.17951 0.00000 69 3PZ 0.11233 0.00000 0.00000 0.30282 0.00000 70 4XX 0.00176 0.00000 0.00000 -0.01170 0.00000 71 4YY 0.00047 0.00000 0.00000 -0.00819 0.00000 72 4ZZ 0.00325 0.00000 0.00000 -0.00778 0.00000 73 4XY 0.00000 -0.00621 0.01510 0.00000 -0.00651 74 4XZ 0.00000 -0.00336 0.01694 0.00000 -0.01646 75 4YZ -0.00216 0.00000 0.00000 0.00548 0.00000 76 6 H 1S 0.00374 0.00000 0.00000 -0.01608 0.00000 77 2S 0.09649 0.00000 0.00000 -0.54114 0.00000 78 7 H 1S 0.02160 0.02464 -0.06764 -0.01261 0.06577 79 2S 0.06475 -0.00061 -0.23742 -0.82150 0.73852 80 8 H 1S 0.02160 -0.02464 0.06764 -0.01261 -0.06577 81 2S 0.06475 0.00061 0.23742 -0.82150 -0.73852 82 9 O 1S 0.00415 0.00000 0.00000 -0.01299 0.00000 83 2S -0.00737 0.00000 0.00000 0.03186 0.00000 84 2PX 0.00000 -0.29845 0.29757 0.00000 -0.16738 85 2PY 0.39761 0.00000 0.00000 0.00747 0.00000 86 2PZ 0.12078 0.00000 0.00000 0.03986 0.00000 87 3S -0.05289 0.00000 0.00000 0.10071 0.00000 88 3PX 0.00000 -0.24354 0.31072 0.00000 -0.17655 89 3PY 0.28565 0.00000 0.00000 0.02310 0.00000 90 3PZ 0.06951 0.00000 0.00000 0.08012 0.00000 91 4XX -0.00116 0.00000 0.00000 -0.00209 0.00000 92 4YY -0.00140 0.00000 0.00000 -0.00491 0.00000 93 4ZZ 0.00337 0.00000 0.00000 0.00670 0.00000 94 4XY 0.00000 -0.00024 0.00056 0.00000 0.00259 95 4XZ 0.00000 -0.00937 -0.00115 0.00000 0.00565 96 4YZ 0.01156 0.00000 0.00000 0.00177 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.01789 0.00000 98 2S 0.00000 0.00000 0.00000 -0.79742 0.00000 99 11 O 1S -0.00415 0.00000 0.00000 -0.01299 0.00000 100 2S 0.00737 0.00000 0.00000 0.03186 0.00000 101 2PX 0.00000 -0.29845 -0.29757 0.00000 -0.16738 102 2PY 0.39761 0.00000 0.00000 -0.00747 0.00000 103 2PZ -0.12078 0.00000 0.00000 0.03986 0.00000 104 3S 0.05289 0.00000 0.00000 0.10071 0.00000 105 3PX 0.00000 -0.24354 -0.31072 0.00000 -0.17655 106 3PY 0.28565 0.00000 0.00000 -0.02310 0.00000 107 3PZ -0.06951 0.00000 0.00000 0.08012 0.00000 108 4XX 0.00116 0.00000 0.00000 -0.00209 0.00000 109 4YY 0.00140 0.00000 0.00000 -0.00491 0.00000 110 4ZZ -0.00337 0.00000 0.00000 0.00670 0.00000 111 4XY 0.00000 0.00024 0.00056 0.00000 -0.00259 112 4XZ 0.00000 -0.00937 0.00115 0.00000 0.00565 113 4YZ 0.01156 0.00000 0.00000 -0.00177 0.00000 114 12 H 1S -0.00374 0.00000 0.00000 -0.01608 0.00000 115 2S -0.09649 0.00000 0.00000 -0.54114 0.00000 116 13 H 1S -0.02160 -0.02464 -0.06764 -0.01261 -0.06577 117 2S -0.06475 0.00061 -0.23742 -0.82150 -0.73852 118 14 H 1S -0.02160 0.02464 0.06764 -0.01261 0.06577 119 2S -0.06475 -0.00061 0.23742 -0.82150 0.73852 31 32 33 34 35 (B2)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.26742 0.31188 0.31208 0.32360 0.32616 1 1 C 1S -0.10192 -0.00403 0.01396 0.00000 -0.06997 2 2S 0.10010 0.00603 -0.01456 0.00000 0.08819 3 2PX 0.00000 0.00000 0.00000 -0.30680 0.00000 4 2PY -0.08994 -0.20745 0.19243 0.00000 0.00499 5 2PZ 0.13184 -0.16705 0.19330 0.00000 -0.05004 6 3S 1.69526 0.05996 -0.27593 0.00000 1.00633 7 3PX 0.00000 0.00000 0.00000 -0.97172 0.00000 8 3PY -0.22391 -0.75999 0.63060 0.00000 0.27041 9 3PZ 0.32088 -0.62515 0.73405 0.00000 -0.09276 10 4XX -0.01249 0.00638 -0.00648 0.00000 -0.00352 11 4YY -0.00905 -0.00729 0.00872 0.00000 -0.01179 12 4ZZ -0.00663 -0.00201 0.00126 0.00000 0.00116 13 4XY 0.00000 0.00000 0.00000 0.01012 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 15 4YZ -0.00298 -0.01062 0.00755 0.00000 0.01481 16 2 C 1S 0.00031 -0.03012 -0.00259 0.00000 0.03602 17 2S 0.02618 0.02751 0.03463 0.00000 -0.02099 18 2PX 0.00000 0.00000 0.00000 0.11784 0.00000 19 2PY 0.03588 0.00244 0.05685 0.00000 0.11214 20 2PZ 0.00567 0.01351 0.03345 0.00000 -0.11877 21 3S -0.05226 0.52977 -0.10214 0.00000 -0.78709 22 3PX 0.00000 0.00000 0.00000 0.27699 0.00000 23 3PY 0.14688 0.11734 -0.12637 0.00000 -0.03492 24 3PZ 0.07264 0.22722 0.01544 0.00000 -0.20916 25 4XX -0.00254 0.00383 -0.00294 0.00000 0.00419 26 4YY 0.00495 0.00753 -0.01329 0.00000 0.01718 27 4ZZ 0.00035 -0.02427 0.01923 0.00000 -0.01353 28 4XY 0.00000 0.00000 0.00000 0.01076 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00202 0.00000 30 4YZ 0.00308 -0.00034 -0.00200 0.00000 -0.01238 31 3 C 1S 0.00000 0.00000 0.03453 0.00000 0.04545 32 2S 0.00000 0.00000 -0.05642 0.00000 -0.05933 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.04724 -0.01690 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.02133 0.00000 -0.30656 36 3S 0.00000 0.00000 -0.10743 0.00000 -0.48016 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.16600 0.35143 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.22842 0.00000 -1.08591 40 4XX 0.00000 0.00000 -0.00312 0.00000 0.00211 41 4YY 0.00000 0.00000 0.02202 0.00000 -0.00371 42 4ZZ 0.00000 0.00000 -0.00240 0.00000 0.02055 43 4XY 0.00000 0.00000 0.00000 -0.01604 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00360 0.01504 0.00000 0.00000 0.00000 46 4 C 1S -0.00031 0.03012 -0.00259 0.00000 0.03602 47 2S -0.02618 -0.02751 0.03463 0.00000 -0.02099 48 2PX 0.00000 0.00000 0.00000 -0.11784 0.00000 49 2PY 0.03588 0.00244 -0.05685 0.00000 -0.11214 50 2PZ -0.00567 -0.01351 0.03345 0.00000 -0.11877 51 3S 0.05226 -0.52977 -0.10214 0.00000 -0.78709 52 3PX 0.00000 0.00000 0.00000 -0.27699 0.00000 53 3PY 0.14688 0.11734 0.12637 0.00000 0.03492 54 3PZ -0.07264 -0.22722 0.01544 0.00000 -0.20916 55 4XX 0.00254 -0.00383 -0.00294 0.00000 0.00419 56 4YY -0.00495 -0.00753 -0.01329 0.00000 0.01718 57 4ZZ -0.00035 0.02427 0.01923 0.00000 -0.01353 58 4XY 0.00000 0.00000 0.00000 0.01076 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00202 0.00000 60 4YZ 0.00308 -0.00034 0.00200 0.00000 0.01238 61 5 C 1S 0.10192 0.00403 0.01396 0.00000 -0.06997 62 2S -0.10010 -0.00603 -0.01456 0.00000 0.08819 63 2PX 0.00000 0.00000 0.00000 0.30680 0.00000 64 2PY -0.08994 -0.20745 -0.19243 0.00000 -0.00499 65 2PZ -0.13184 0.16705 0.19330 0.00000 -0.05004 66 3S -1.69526 -0.05996 -0.27593 0.00000 1.00633 67 3PX 0.00000 0.00000 0.00000 0.97172 0.00000 68 3PY -0.22391 -0.75999 -0.63060 0.00000 -0.27041 69 3PZ -0.32088 0.62515 0.73405 0.00000 -0.09276 70 4XX 0.01249 -0.00638 -0.00648 0.00000 -0.00352 71 4YY 0.00905 0.00729 0.00872 0.00000 -0.01179 72 4ZZ 0.00663 0.00201 0.00126 0.00000 0.00116 73 4XY 0.00000 0.00000 0.00000 0.01012 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00131 0.00000 75 4YZ -0.00298 -0.01062 -0.00755 0.00000 -0.01481 76 6 H 1S 0.01521 0.08151 0.07665 0.00000 0.02105 77 2S 0.63829 1.31491 1.35487 0.00000 -0.30334 78 7 H 1S 0.01688 -0.03090 -0.03194 0.03214 -0.01017 79 2S 0.89920 -0.49217 -0.49787 1.06709 -0.34581 80 8 H 1S 0.01688 -0.03090 -0.03194 -0.03214 -0.01017 81 2S 0.89920 -0.49217 -0.49787 -1.06709 -0.34581 82 9 O 1S 0.00950 -0.00637 -0.00489 0.00000 0.00691 83 2S -0.00952 0.02779 0.00844 0.00000 -0.03437 84 2PX 0.00000 0.00000 0.00000 0.04361 0.00000 85 2PY -0.05620 -0.03265 -0.00887 0.00000 0.09740 86 2PZ -0.02080 0.07449 0.04845 0.00000 -0.01781 87 3S -0.13567 -0.01561 0.04793 0.00000 0.01610 88 3PX 0.00000 0.00000 0.00000 0.09570 0.00000 89 3PY -0.05473 -0.02051 -0.00986 0.00000 0.08564 90 3PZ -0.06899 0.06103 0.05138 0.00000 0.01251 91 4XX 0.00628 0.00105 -0.00281 0.00000 -0.00716 92 4YY 0.00689 0.00596 0.00144 0.00000 0.00078 93 4ZZ -0.00123 -0.00051 -0.00488 0.00000 -0.00449 94 4XY 0.00000 0.00000 0.00000 0.00404 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00046 0.00000 96 4YZ -0.00062 -0.00055 -0.00333 0.00000 -0.00362 97 10 H 1S 0.00000 0.00000 -0.01925 0.00000 0.08599 98 2S 0.00000 0.00000 0.20711 0.00000 1.68316 99 11 O 1S -0.00950 0.00637 -0.00489 0.00000 0.00691 100 2S 0.00952 -0.02779 0.00844 0.00000 -0.03437 101 2PX 0.00000 0.00000 0.00000 -0.04361 0.00000 102 2PY -0.05620 -0.03265 0.00887 0.00000 -0.09740 103 2PZ 0.02080 -0.07449 0.04845 0.00000 -0.01781 104 3S 0.13567 0.01561 0.04793 0.00000 0.01610 105 3PX 0.00000 0.00000 0.00000 -0.09570 0.00000 106 3PY -0.05473 -0.02051 0.00986 0.00000 -0.08564 107 3PZ 0.06899 -0.06103 0.05138 0.00000 0.01251 108 4XX -0.00628 -0.00105 -0.00281 0.00000 -0.00716 109 4YY -0.00689 -0.00596 0.00144 0.00000 0.00078 110 4ZZ 0.00123 0.00051 -0.00488 0.00000 -0.00449 111 4XY 0.00000 0.00000 0.00000 0.00404 0.00000 112 4XZ 0.00000 0.00000 0.00000 -0.00046 0.00000 113 4YZ -0.00062 -0.00055 0.00333 0.00000 0.00362 114 12 H 1S -0.01521 -0.08151 0.07665 0.00000 0.02105 115 2S -0.63829 -1.31491 1.35487 0.00000 -0.30334 116 13 H 1S -0.01688 0.03090 -0.03194 0.03214 -0.01017 117 2S -0.89920 0.49217 -0.49787 1.06709 -0.34581 118 14 H 1S -0.01688 0.03090 -0.03194 -0.03214 -0.01017 119 2S -0.89920 0.49217 -0.49787 -1.06709 -0.34581 36 37 38 39 40 (B1)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 0.37207 0.40286 0.41180 0.48416 0.49742 1 1 C 1S 0.00000 0.03606 0.06011 -0.01654 -0.01002 2 2S 0.00000 -0.02696 -0.02029 0.03454 0.03268 3 2PX 0.24793 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.17034 -0.00032 0.13053 0.00362 5 2PZ 0.00000 0.05331 0.12400 0.11195 -0.11816 6 3S 0.00000 -0.68308 -1.28960 0.23614 -0.12299 7 3PX 0.76984 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.91137 -0.88461 0.41200 -0.18083 9 3PZ 0.00000 0.74159 0.97174 -0.15476 -0.52957 10 4XX 0.00000 -0.01562 -0.00548 0.02204 -0.00298 11 4YY 0.00000 0.02327 0.00840 -0.03125 0.01976 12 4ZZ 0.00000 0.00133 0.00978 0.00374 -0.01305 13 4XY -0.01558 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01107 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02031 -0.03142 -0.00163 0.01888 16 2 C 1S 0.00000 -0.09590 -0.08977 -0.06177 0.03215 17 2S 0.00000 0.16731 0.07028 0.05276 0.08837 18 2PX -0.29839 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.08576 -0.23487 0.25987 0.18467 20 2PZ 0.00000 0.18779 0.16461 -0.14835 0.11629 21 3S 0.00000 1.14899 2.17829 1.52708 -1.44918 22 3PX -0.51863 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.64463 -0.56079 0.65017 0.51255 24 3PZ 0.00000 0.83956 0.92068 -0.64925 1.64826 25 4XX 0.00000 0.00204 -0.00508 0.01317 -0.00591 26 4YY 0.00000 -0.01400 0.00585 -0.00072 -0.00326 27 4ZZ 0.00000 -0.00914 -0.00907 -0.02197 -0.00364 28 4XY 0.00887 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00285 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00503 -0.01185 -0.01091 -0.00098 31 3 C 1S 0.00000 0.08517 0.00000 0.00000 0.00351 32 2S 0.00000 -0.12961 0.00000 0.00000 0.11068 33 2PX 0.33366 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.12810 0.21299 0.00000 35 2PZ 0.00000 -0.05210 0.00000 0.00000 -0.08889 36 3S 0.00000 -1.25010 0.00000 0.00000 -1.30764 37 3PX 0.51700 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 1.08783 1.32156 0.00000 39 3PZ 0.00000 -1.00909 0.00000 0.00000 -0.75454 40 4XX 0.00000 -0.00175 0.00000 0.00000 -0.00430 41 4YY 0.00000 0.02959 0.00000 0.00000 0.04566 42 4ZZ 0.00000 -0.01634 0.00000 0.00000 -0.01103 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.01799 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00042 0.05028 0.00000 46 4 C 1S 0.00000 -0.09590 0.08977 0.06177 0.03215 47 2S 0.00000 0.16731 -0.07028 -0.05276 0.08837 48 2PX -0.29839 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.08576 -0.23487 0.25987 -0.18467 50 2PZ 0.00000 0.18779 -0.16461 0.14835 0.11629 51 3S 0.00000 1.14899 -2.17829 -1.52708 -1.44918 52 3PX -0.51863 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.64463 -0.56079 0.65017 -0.51255 54 3PZ 0.00000 0.83956 -0.92068 0.64925 1.64826 55 4XX 0.00000 0.00204 0.00508 -0.01317 -0.00591 56 4YY 0.00000 -0.01400 -0.00585 0.00072 -0.00326 57 4ZZ 0.00000 -0.00914 0.00907 0.02197 -0.00364 58 4XY -0.00887 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00285 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00503 -0.01185 -0.01091 0.00098 61 5 C 1S 0.00000 0.03606 -0.06011 0.01654 -0.01002 62 2S 0.00000 -0.02696 0.02029 -0.03454 0.03268 63 2PX 0.24793 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.17034 -0.00032 0.13053 -0.00362 65 2PZ 0.00000 0.05331 -0.12400 -0.11195 -0.11816 66 3S 0.00000 -0.68308 1.28960 -0.23614 -0.12299 67 3PX 0.76984 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.91137 -0.88461 0.41200 0.18083 69 3PZ 0.00000 0.74159 -0.97174 0.15476 -0.52957 70 4XX 0.00000 -0.01562 0.00548 -0.02204 -0.00298 71 4YY 0.00000 0.02327 -0.00840 0.03125 0.01976 72 4ZZ 0.00000 0.00133 -0.00978 -0.00374 -0.01305 73 4XY 0.01558 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.01107 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.02031 -0.03142 -0.00163 -0.01888 76 6 H 1S 0.00000 -0.00780 0.07033 0.06379 0.08865 77 2S 0.00000 -0.24153 -0.31833 -0.35749 -0.31949 78 7 H 1S -0.00010 -0.07217 0.04070 -0.06805 -0.00562 79 2S 0.81433 -0.20857 0.16737 0.06273 0.25710 80 8 H 1S 0.00010 -0.07217 0.04070 -0.06805 -0.00562 81 2S -0.81433 -0.20857 0.16737 0.06273 0.25710 82 9 O 1S 0.00000 -0.00345 -0.00765 -0.05720 -0.08679 83 2S 0.00000 -0.02341 0.04424 0.09176 0.09629 84 2PX 0.14367 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00220 0.03263 -0.07621 -0.03356 86 2PZ 0.00000 -0.07152 0.08564 0.13308 0.10234 87 3S 0.00000 0.20376 -0.03120 0.87546 1.70705 88 3PX 0.20870 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.12719 0.13620 -0.28419 -0.12456 90 3PZ 0.00000 -0.03435 0.12930 0.42959 0.74223 91 4XX 0.00000 -0.00686 0.00501 -0.02328 -0.04471 92 4YY 0.00000 -0.01640 0.00958 -0.01915 -0.04367 93 4ZZ 0.00000 -0.00239 0.00721 0.00628 0.01261 94 4XY 0.00369 0.00000 0.00000 0.00000 0.00000 95 4XZ -0.00668 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 -0.00785 -0.00029 0.00126 -0.01936 97 10 H 1S 0.00000 0.01127 0.00000 0.00000 -0.10746 98 2S 0.00000 1.49694 0.00000 0.00000 0.72447 99 11 O 1S 0.00000 -0.00345 0.00765 0.05720 -0.08679 100 2S 0.00000 -0.02341 -0.04424 -0.09176 0.09629 101 2PX 0.14367 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00220 0.03263 -0.07621 0.03356 103 2PZ 0.00000 -0.07152 -0.08564 -0.13308 0.10234 104 3S 0.00000 0.20376 0.03120 -0.87546 1.70705 105 3PX 0.20870 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.12719 0.13620 -0.28419 0.12456 107 3PZ 0.00000 -0.03435 -0.12930 -0.42959 0.74223 108 4XX 0.00000 -0.00686 -0.00501 0.02328 -0.04471 109 4YY 0.00000 -0.01640 -0.00958 0.01915 -0.04367 110 4ZZ 0.00000 -0.00239 -0.00721 -0.00628 0.01261 111 4XY -0.00369 0.00000 0.00000 0.00000 0.00000 112 4XZ -0.00668 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00785 -0.00029 0.00126 0.01936 114 12 H 1S 0.00000 -0.00780 -0.07033 -0.06379 0.08865 115 2S 0.00000 -0.24153 0.31833 0.35749 -0.31949 116 13 H 1S 0.00010 -0.07217 -0.04070 0.06805 -0.00562 117 2S -0.81433 -0.20857 -0.16737 -0.06273 0.25710 118 14 H 1S -0.00010 -0.07217 -0.04070 0.06805 -0.00562 119 2S 0.81433 -0.20857 -0.16737 -0.06273 0.25710 41 42 43 44 45 (B2)--V (A1)--V (B1)--V (A2)--V (A1)--V Eigenvalues -- 0.58575 0.60991 0.70907 0.72364 0.73943 1 1 C 1S -0.01056 0.00247 0.00000 0.00000 0.02066 2 2S 0.10560 0.10516 0.00000 0.00000 -0.12930 3 2PX 0.00000 0.00000 -0.32370 -0.42193 0.00000 4 2PY 0.29789 0.22008 0.00000 0.00000 -0.52389 5 2PZ -0.05550 -0.15864 0.00000 0.00000 0.27899 6 3S -0.53044 -0.77061 0.00000 0.00000 -0.12283 7 3PX 0.00000 0.00000 0.72496 0.89804 0.00000 8 3PY -0.57566 -0.42187 0.00000 0.00000 0.87932 9 3PZ -0.58489 0.85561 0.00000 0.00000 -0.04934 10 4XX 0.02349 -0.00415 0.00000 0.00000 -0.01900 11 4YY -0.00605 -0.02065 0.00000 0.00000 -0.00587 12 4ZZ -0.01616 0.03846 0.00000 0.00000 0.01965 13 4XY 0.00000 0.00000 -0.01388 -0.02014 0.00000 14 4XZ 0.00000 0.00000 -0.05648 -0.06711 0.00000 15 4YZ -0.00490 -0.01824 0.00000 0.00000 0.01643 16 2 C 1S -0.00330 0.06890 0.00000 0.00000 0.01872 17 2S -0.01008 -0.05074 0.00000 0.00000 -0.01098 18 2PX 0.00000 0.00000 -0.45854 -0.40977 0.00000 19 2PY 0.16757 -0.33023 0.00000 0.00000 -0.19375 20 2PZ 0.09250 -0.04232 0.00000 0.00000 0.11382 21 3S 1.17888 -1.44323 0.00000 0.00000 -1.20110 22 3PX 0.00000 0.00000 0.24453 0.21181 0.00000 23 3PY 1.73078 -1.85282 0.00000 0.00000 -0.96000 24 3PZ 2.63139 0.41514 0.00000 0.00000 -0.43667 25 4XX -0.02429 -0.02256 0.00000 0.00000 0.02321 26 4YY 0.03639 0.06402 0.00000 0.00000 -0.04025 27 4ZZ -0.02009 -0.01531 0.00000 0.00000 -0.01019 28 4XY 0.00000 0.00000 -0.02683 -0.01893 0.00000 29 4XZ 0.00000 0.00000 0.00138 0.00762 0.00000 30 4YZ -0.01923 -0.01540 0.00000 0.00000 0.06592 31 3 C 1S 0.00000 -0.15014 0.00000 0.00000 -0.06214 32 2S 0.00000 0.25235 0.00000 0.00000 -0.05478 33 2PX 0.00000 0.00000 -0.36449 0.00000 0.00000 34 2PY -0.02887 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.24657 0.00000 0.00000 -0.22386 36 3S 0.00000 3.10201 0.00000 0.00000 2.33100 37 3PX 0.00000 0.00000 0.27668 0.00000 0.00000 38 3PY 3.49587 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 -2.20983 0.00000 0.00000 -0.66529 40 4XX 0.00000 0.01690 0.00000 0.00000 0.02917 41 4YY 0.00000 -0.03276 0.00000 0.00000 0.04562 42 4ZZ 0.00000 0.01057 0.00000 0.00000 -0.09491 43 4XY 0.00000 0.00000 0.00000 0.02138 0.00000 44 4XZ 0.00000 0.00000 0.03764 0.00000 0.00000 45 4YZ 0.01582 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00330 0.06890 0.00000 0.00000 0.01872 47 2S 0.01008 -0.05074 0.00000 0.00000 -0.01098 48 2PX 0.00000 0.00000 -0.45854 0.40977 0.00000 49 2PY 0.16757 0.33023 0.00000 0.00000 0.19375 50 2PZ -0.09250 -0.04232 0.00000 0.00000 0.11382 51 3S -1.17888 -1.44323 0.00000 0.00000 -1.20110 52 3PX 0.00000 0.00000 0.24453 -0.21181 0.00000 53 3PY 1.73078 1.85282 0.00000 0.00000 0.96000 54 3PZ -2.63139 0.41514 0.00000 0.00000 -0.43667 55 4XX 0.02429 -0.02256 0.00000 0.00000 0.02321 56 4YY -0.03639 0.06402 0.00000 0.00000 -0.04025 57 4ZZ 0.02009 -0.01531 0.00000 0.00000 -0.01019 58 4XY 0.00000 0.00000 0.02683 -0.01893 0.00000 59 4XZ 0.00000 0.00000 0.00138 -0.00762 0.00000 60 4YZ -0.01923 0.01540 0.00000 0.00000 -0.06592 61 5 C 1S 0.01056 0.00247 0.00000 0.00000 0.02066 62 2S -0.10560 0.10516 0.00000 0.00000 -0.12930 63 2PX 0.00000 0.00000 -0.32370 0.42193 0.00000 64 2PY 0.29789 -0.22008 0.00000 0.00000 0.52389 65 2PZ 0.05550 -0.15864 0.00000 0.00000 0.27899 66 3S 0.53044 -0.77061 0.00000 0.00000 -0.12283 67 3PX 0.00000 0.00000 0.72496 -0.89804 0.00000 68 3PY -0.57566 0.42187 0.00000 0.00000 -0.87932 69 3PZ 0.58489 0.85561 0.00000 0.00000 -0.04934 70 4XX -0.02349 -0.00415 0.00000 0.00000 -0.01900 71 4YY 0.00605 -0.02065 0.00000 0.00000 -0.00587 72 4ZZ 0.01616 0.03846 0.00000 0.00000 0.01965 73 4XY 0.00000 0.00000 0.01388 -0.02014 0.00000 74 4XZ 0.00000 0.00000 -0.05648 0.06711 0.00000 75 4YZ -0.00490 0.01824 0.00000 0.00000 -0.01643 76 6 H 1S 0.05169 -0.09452 0.00000 0.00000 0.12661 77 2S 0.05473 0.26291 0.00000 0.00000 0.25855 78 7 H 1S -0.05454 -0.02531 0.24540 -0.27466 0.03623 79 2S -0.29879 -0.18838 0.13574 -0.14859 -0.02118 80 8 H 1S -0.05454 -0.02531 -0.24540 0.27466 0.03623 81 2S -0.29879 -0.18838 -0.13574 0.14859 -0.02118 82 9 O 1S 0.07687 -0.02160 0.00000 0.00000 0.00066 83 2S -0.01659 0.03909 0.00000 0.00000 0.00546 84 2PX 0.00000 0.00000 -0.05412 0.03747 0.00000 85 2PY -0.09870 -0.10244 0.00000 0.00000 -0.15867 86 2PZ -0.05606 -0.01491 0.00000 0.00000 0.02568 87 3S -1.92921 0.36936 0.00000 0.00000 -0.12425 88 3PX 0.00000 0.00000 0.01389 -0.01398 0.00000 89 3PY -0.02244 -0.36856 0.00000 0.00000 -0.17954 90 3PZ -0.72714 0.12759 0.00000 0.00000 -0.03567 91 4XX 0.06688 -0.01726 0.00000 0.00000 0.00756 92 4YY 0.04492 -0.00476 0.00000 0.00000 -0.00380 93 4ZZ 0.00785 0.01488 0.00000 0.00000 -0.00473 94 4XY 0.00000 0.00000 0.01277 -0.02008 0.00000 95 4XZ 0.00000 0.00000 -0.02274 0.02004 0.00000 96 4YZ 0.01305 -0.00132 0.00000 0.00000 0.02506 97 10 H 1S 0.00000 -0.01126 0.00000 0.00000 -0.36165 98 2S 0.00000 0.87560 0.00000 0.00000 0.25811 99 11 O 1S -0.07687 -0.02160 0.00000 0.00000 0.00066 100 2S 0.01659 0.03909 0.00000 0.00000 0.00546 101 2PX 0.00000 0.00000 -0.05412 -0.03747 0.00000 102 2PY -0.09870 0.10244 0.00000 0.00000 0.15867 103 2PZ 0.05606 -0.01491 0.00000 0.00000 0.02568 104 3S 1.92921 0.36936 0.00000 0.00000 -0.12425 105 3PX 0.00000 0.00000 0.01389 0.01398 0.00000 106 3PY -0.02244 0.36856 0.00000 0.00000 0.17954 107 3PZ 0.72714 0.12759 0.00000 0.00000 -0.03567 108 4XX -0.06688 -0.01726 0.00000 0.00000 0.00756 109 4YY -0.04492 -0.00476 0.00000 0.00000 -0.00380 110 4ZZ -0.00785 0.01488 0.00000 0.00000 -0.00473 111 4XY 0.00000 0.00000 -0.01277 -0.02008 0.00000 112 4XZ 0.00000 0.00000 -0.02274 -0.02004 0.00000 113 4YZ 0.01305 0.00132 0.00000 0.00000 -0.02506 114 12 H 1S -0.05169 -0.09452 0.00000 0.00000 0.12661 115 2S -0.05473 0.26291 0.00000 0.00000 0.25855 116 13 H 1S 0.05454 -0.02531 -0.24540 -0.27466 0.03623 117 2S 0.29879 -0.18838 -0.13574 -0.14859 -0.02118 118 14 H 1S 0.05454 -0.02531 0.24540 0.27466 0.03623 119 2S 0.29879 -0.18838 0.13574 0.14859 -0.02118 46 47 48 49 50 (B2)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.74279 0.75880 0.77483 0.78707 0.82776 1 1 C 1S -0.01348 0.02030 -0.00471 0.00000 -0.00607 2 2S 0.12290 -0.13114 0.02148 0.00000 0.03676 3 2PX 0.00000 0.00000 0.00000 -0.43437 0.00000 4 2PY 0.10020 -0.38617 -0.03791 0.00000 -0.17158 5 2PZ -0.51653 0.28947 -0.32339 0.00000 -0.47529 6 3S -0.10986 0.15195 0.29284 0.00000 -0.30222 7 3PX 0.00000 0.00000 0.00000 1.05667 0.00000 8 3PY -0.07187 0.54332 0.22874 0.00000 0.67102 9 3PZ 1.13471 -0.77810 0.60942 0.00000 1.47647 10 4XX -0.04407 -0.01527 -0.05553 0.00000 -0.03327 11 4YY 0.05245 0.05087 0.07156 0.00000 -0.02269 12 4ZZ 0.00509 -0.03447 -0.00560 0.00000 0.04170 13 4XY 0.00000 0.00000 0.00000 -0.02617 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.05178 0.00000 15 4YZ 0.03402 0.00811 0.02718 0.00000 0.03886 16 2 C 1S -0.01044 -0.06926 0.02683 0.00000 0.01468 17 2S 0.05874 0.11679 -0.38242 0.00000 0.22965 18 2PX 0.00000 0.00000 0.00000 0.33068 0.00000 19 2PY 0.18675 -0.12085 -0.25427 0.00000 0.44050 20 2PZ -0.15655 0.06668 0.05663 0.00000 0.02368 21 3S 0.21268 0.21254 0.76157 0.00000 -0.44243 22 3PX 0.00000 0.00000 0.00000 -0.66766 0.00000 23 3PY -0.55871 1.47408 0.56600 0.00000 -2.03910 24 3PZ -0.31704 0.86640 -0.44544 0.00000 -1.13295 25 4XX 0.00343 0.05520 -0.02809 0.00000 -0.00700 26 4YY 0.01189 -0.08706 -0.01799 0.00000 -0.00189 27 4ZZ 0.00520 -0.05278 0.03357 0.00000 0.07083 28 4XY 0.00000 0.00000 0.00000 0.00006 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01431 0.00000 30 4YZ -0.06734 -0.00220 0.00192 0.00000 0.00885 31 3 C 1S 0.00000 0.00000 -0.02840 0.00000 0.00624 32 2S 0.00000 0.00000 -0.35400 0.00000 0.22989 33 2PX 0.00000 0.00000 0.00000 0.57656 0.00000 34 2PY 0.38956 0.61805 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.03397 0.00000 0.15780 36 3S 0.00000 0.00000 0.22476 0.00000 2.81655 37 3PX 0.00000 0.00000 0.00000 -0.28586 0.00000 38 3PY -0.76266 1.14649 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.83002 0.00000 -0.75490 40 4XX 0.00000 0.00000 0.02720 0.00000 -0.04434 41 4YY 0.00000 0.00000 -0.08245 0.00000 0.14889 42 4ZZ 0.00000 0.00000 -0.07269 0.00000 0.02286 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01275 0.00000 45 4YZ 0.03941 -0.00747 0.00000 0.00000 0.00000 46 4 C 1S 0.01044 0.06926 0.02683 0.00000 0.01468 47 2S -0.05874 -0.11679 -0.38242 0.00000 0.22965 48 2PX 0.00000 0.00000 0.00000 0.33068 0.00000 49 2PY 0.18675 -0.12085 0.25427 0.00000 -0.44050 50 2PZ 0.15655 -0.06668 0.05663 0.00000 0.02368 51 3S -0.21268 -0.21254 0.76157 0.00000 -0.44243 52 3PX 0.00000 0.00000 0.00000 -0.66766 0.00000 53 3PY -0.55871 1.47408 -0.56600 0.00000 2.03910 54 3PZ 0.31704 -0.86640 -0.44544 0.00000 -1.13295 55 4XX -0.00343 -0.05520 -0.02809 0.00000 -0.00700 56 4YY -0.01189 0.08706 -0.01799 0.00000 -0.00189 57 4ZZ -0.00520 0.05278 0.03357 0.00000 0.07083 58 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01431 0.00000 60 4YZ -0.06734 -0.00220 -0.00192 0.00000 -0.00885 61 5 C 1S 0.01348 -0.02030 -0.00471 0.00000 -0.00607 62 2S -0.12290 0.13114 0.02148 0.00000 0.03676 63 2PX 0.00000 0.00000 0.00000 -0.43437 0.00000 64 2PY 0.10020 -0.38617 0.03791 0.00000 0.17158 65 2PZ 0.51653 -0.28947 -0.32339 0.00000 -0.47529 66 3S 0.10986 -0.15195 0.29284 0.00000 -0.30222 67 3PX 0.00000 0.00000 0.00000 1.05667 0.00000 68 3PY -0.07187 0.54332 -0.22874 0.00000 -0.67102 69 3PZ -1.13471 0.77810 0.60942 0.00000 1.47647 70 4XX 0.04407 0.01527 -0.05553 0.00000 -0.03327 71 4YY -0.05245 -0.05087 0.07156 0.00000 -0.02269 72 4ZZ -0.00509 0.03447 -0.00560 0.00000 0.04170 73 4XY 0.00000 0.00000 0.00000 0.02617 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.05178 0.00000 75 4YZ 0.03402 0.00811 -0.02718 0.00000 -0.03886 76 6 H 1S -0.19083 -0.24249 0.24006 0.00000 0.09384 77 2S -0.02941 0.07287 -0.00338 0.00000 0.54502 78 7 H 1S 0.20216 -0.00024 -0.18218 0.16805 -0.03713 79 2S 0.19160 -0.26573 -0.06050 0.22470 -0.37657 80 8 H 1S 0.20216 -0.00024 -0.18218 -0.16805 -0.03713 81 2S 0.19160 -0.26573 -0.06050 -0.22470 -0.37657 82 9 O 1S -0.01230 0.01399 -0.00167 0.00000 0.02054 83 2S -0.01568 -0.00699 0.04679 0.00000 -0.01635 84 2PX 0.00000 0.00000 0.00000 0.06589 0.00000 85 2PY -0.15587 -0.08202 0.16360 0.00000 -0.09152 86 2PZ 0.01503 0.06515 0.14238 0.00000 0.06686 87 3S 0.37133 -0.64639 -0.33931 0.00000 -0.82759 88 3PX 0.00000 0.00000 0.00000 0.08659 0.00000 89 3PY -0.02268 -0.11745 0.07798 0.00000 -0.09895 90 3PZ 0.14503 -0.26364 -0.08423 0.00000 -0.37087 91 4XX -0.01131 0.00383 0.02033 0.00000 0.01616 92 4YY -0.01265 0.02121 0.01415 0.00000 0.00763 93 4ZZ -0.01541 -0.04247 -0.02342 0.00000 -0.04946 94 4XY 0.00000 0.00000 0.00000 0.01834 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.02351 0.00000 96 4YZ 0.03772 0.00569 0.01228 0.00000 -0.01897 97 10 H 1S 0.00000 0.00000 -0.29627 0.00000 -0.03579 98 2S 0.00000 0.00000 -0.62977 0.00000 -0.11042 99 11 O 1S 0.01230 -0.01399 -0.00167 0.00000 0.02054 100 2S 0.01568 0.00699 0.04679 0.00000 -0.01635 101 2PX 0.00000 0.00000 0.00000 0.06589 0.00000 102 2PY -0.15587 -0.08202 -0.16360 0.00000 0.09152 103 2PZ -0.01503 -0.06515 0.14238 0.00000 0.06686 104 3S -0.37133 0.64639 -0.33931 0.00000 -0.82759 105 3PX 0.00000 0.00000 0.00000 0.08659 0.00000 106 3PY -0.02268 -0.11745 -0.07798 0.00000 0.09895 107 3PZ -0.14503 0.26364 -0.08423 0.00000 -0.37087 108 4XX 0.01131 -0.00383 0.02033 0.00000 0.01616 109 4YY 0.01265 -0.02121 0.01415 0.00000 0.00763 110 4ZZ 0.01541 0.04247 -0.02342 0.00000 -0.04946 111 4XY 0.00000 0.00000 0.00000 -0.01834 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.02351 0.00000 113 4YZ 0.03772 0.00569 -0.01228 0.00000 0.01897 114 12 H 1S 0.19083 0.24249 0.24006 0.00000 0.09384 115 2S 0.02941 -0.07287 -0.00338 0.00000 0.54502 116 13 H 1S -0.20216 0.00024 -0.18218 -0.16805 -0.03713 117 2S -0.19160 0.26573 -0.06050 -0.22470 -0.37657 118 14 H 1S -0.20216 0.00024 -0.18218 0.16805 -0.03713 119 2S -0.19160 0.26573 -0.06050 0.22470 -0.37657 51 52 53 54 55 (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.85536 0.88790 0.89550 0.90810 0.91402 1 1 C 1S 0.00270 0.00000 0.00000 0.00619 -0.03662 2 2S 0.06508 0.00000 0.00000 -0.01179 0.09451 3 2PX 0.00000 -0.40031 0.02267 0.00000 0.00000 4 2PY -0.05811 0.00000 0.00000 -0.00442 0.18821 5 2PZ -0.04754 0.00000 0.00000 -0.04659 0.14404 6 3S -0.61972 0.00000 0.00000 -0.08864 -0.47577 7 3PX 0.00000 1.15059 0.46952 0.00000 0.00000 8 3PY -0.00923 0.00000 0.00000 0.05609 -0.89526 9 3PZ 0.34548 0.00000 0.00000 -0.08681 0.16791 10 4XX -0.00226 0.00000 0.00000 0.01376 0.02205 11 4YY -0.00937 0.00000 0.00000 -0.04572 -0.00675 12 4ZZ 0.01808 0.00000 0.00000 0.03232 -0.04498 13 4XY 0.00000 -0.03970 0.00576 0.00000 0.00000 14 4XZ 0.00000 -0.03558 -0.02179 0.00000 0.00000 15 4YZ 0.04020 0.00000 0.00000 -0.00772 0.03160 16 2 C 1S -0.04717 0.00000 0.00000 -0.02163 0.01032 17 2S 0.17812 0.00000 0.00000 0.36893 -0.64569 18 2PX 0.00000 0.60889 0.42738 0.00000 0.00000 19 2PY -0.02536 0.00000 0.00000 -0.32025 0.36720 20 2PZ -0.68384 0.00000 0.00000 -0.62253 -0.12151 21 3S 0.09562 0.00000 0.00000 -0.18982 1.30864 22 3PX 0.00000 -1.14844 -1.16589 0.00000 0.00000 23 3PY -0.47336 0.00000 0.00000 0.50321 -1.06666 24 3PZ 0.81522 0.00000 0.00000 0.88877 0.27576 25 4XX 0.05557 0.00000 0.00000 0.02107 -0.01537 26 4YY 0.00708 0.00000 0.00000 0.09569 -0.08891 27 4ZZ -0.09621 0.00000 0.00000 -0.09777 0.02497 28 4XY 0.00000 -0.00981 -0.04312 0.00000 0.00000 29 4XZ 0.00000 -0.01863 -0.00013 0.00000 0.00000 30 4YZ -0.03036 0.00000 0.00000 0.00167 0.00279 31 3 C 1S -0.02968 0.00000 0.00000 0.00000 -0.02280 32 2S -0.24316 0.00000 0.00000 0.00000 -0.40459 33 2PX 0.00000 0.00000 -0.80366 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.37607 0.00000 35 2PZ 0.06830 0.00000 0.00000 0.00000 -0.05467 36 3S 0.68922 0.00000 0.00000 0.00000 1.10692 37 3PX 0.00000 0.00000 1.63796 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.64419 0.00000 39 3PZ -0.51786 0.00000 0.00000 0.00000 -0.15287 40 4XX 0.02799 0.00000 0.00000 0.00000 0.03214 41 4YY -0.07797 0.00000 0.00000 0.00000 -0.02910 42 4ZZ -0.01442 0.00000 0.00000 0.00000 -0.10956 43 4XY 0.00000 -0.01411 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.05379 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.03378 0.00000 46 4 C 1S -0.04717 0.00000 0.00000 0.02163 0.01032 47 2S 0.17812 0.00000 0.00000 -0.36893 -0.64569 48 2PX 0.00000 -0.60889 0.42738 0.00000 0.00000 49 2PY 0.02536 0.00000 0.00000 -0.32025 -0.36720 50 2PZ -0.68384 0.00000 0.00000 0.62253 -0.12151 51 3S 0.09562 0.00000 0.00000 0.18982 1.30864 52 3PX 0.00000 1.14844 -1.16589 0.00000 0.00000 53 3PY 0.47336 0.00000 0.00000 0.50321 1.06666 54 3PZ 0.81522 0.00000 0.00000 -0.88877 0.27576 55 4XX 0.05557 0.00000 0.00000 -0.02107 -0.01537 56 4YY 0.00708 0.00000 0.00000 -0.09569 -0.08891 57 4ZZ -0.09621 0.00000 0.00000 0.09777 0.02497 58 4XY 0.00000 -0.00981 0.04312 0.00000 0.00000 59 4XZ 0.00000 0.01863 -0.00013 0.00000 0.00000 60 4YZ 0.03036 0.00000 0.00000 0.00167 -0.00279 61 5 C 1S 0.00270 0.00000 0.00000 -0.00619 -0.03662 62 2S 0.06508 0.00000 0.00000 0.01179 0.09451 63 2PX 0.00000 0.40031 0.02267 0.00000 0.00000 64 2PY 0.05811 0.00000 0.00000 -0.00442 -0.18821 65 2PZ -0.04754 0.00000 0.00000 0.04659 0.14404 66 3S -0.61972 0.00000 0.00000 0.08864 -0.47577 67 3PX 0.00000 -1.15059 0.46952 0.00000 0.00000 68 3PY 0.00923 0.00000 0.00000 0.05609 0.89526 69 3PZ 0.34548 0.00000 0.00000 0.08681 0.16791 70 4XX -0.00226 0.00000 0.00000 -0.01376 0.02205 71 4YY -0.00937 0.00000 0.00000 0.04572 -0.00675 72 4ZZ 0.01808 0.00000 0.00000 -0.03232 -0.04498 73 4XY 0.00000 -0.03970 -0.00576 0.00000 0.00000 74 4XZ 0.00000 0.03558 -0.02179 0.00000 0.00000 75 4YZ -0.04020 0.00000 0.00000 -0.00772 -0.03160 76 6 H 1S 0.14100 0.00000 0.00000 -0.00166 -0.21203 77 2S 0.10930 0.00000 0.00000 -0.19478 -0.39082 78 7 H 1S -0.03739 -0.08100 0.11740 -0.10414 -0.21522 79 2S -0.04376 -0.36626 0.14488 0.05934 0.01826 80 8 H 1S -0.03739 0.08100 -0.11740 -0.10414 -0.21522 81 2S -0.04376 0.36626 -0.14488 0.05934 0.01826 82 9 O 1S 0.02858 0.00000 0.00000 -0.01902 0.00184 83 2S -0.03556 0.00000 0.00000 0.10599 0.03935 84 2PX 0.00000 -0.07745 0.16860 0.00000 0.00000 85 2PY -0.01274 0.00000 0.00000 -0.08379 -0.15969 86 2PZ -0.27841 0.00000 0.00000 0.26440 0.10342 87 3S 0.07027 0.00000 0.00000 -0.48080 -0.33461 88 3PX 0.00000 -0.13478 0.07726 0.00000 0.00000 89 3PY 0.01110 0.00000 0.00000 0.01065 -0.02337 90 3PZ -0.15872 0.00000 0.00000 0.03004 -0.19173 91 4XX -0.00668 0.00000 0.00000 0.06632 0.04468 92 4YY -0.01602 0.00000 0.00000 0.03947 0.01916 93 4ZZ 0.12395 0.00000 0.00000 -0.11857 -0.04698 94 4XY 0.00000 -0.00226 -0.00952 0.00000 0.00000 95 4XZ 0.00000 -0.04248 0.02460 0.00000 0.00000 96 4YZ -0.05591 0.00000 0.00000 0.02412 -0.01077 97 10 H 1S -0.13824 0.00000 0.00000 0.00000 -0.33925 98 2S -0.01221 0.00000 0.00000 0.00000 0.29841 99 11 O 1S 0.02858 0.00000 0.00000 0.01902 0.00184 100 2S -0.03556 0.00000 0.00000 -0.10599 0.03935 101 2PX 0.00000 0.07745 0.16860 0.00000 0.00000 102 2PY 0.01274 0.00000 0.00000 -0.08379 0.15969 103 2PZ -0.27841 0.00000 0.00000 -0.26440 0.10342 104 3S 0.07027 0.00000 0.00000 0.48080 -0.33461 105 3PX 0.00000 0.13478 0.07726 0.00000 0.00000 106 3PY -0.01110 0.00000 0.00000 0.01065 0.02337 107 3PZ -0.15872 0.00000 0.00000 -0.03004 -0.19173 108 4XX -0.00668 0.00000 0.00000 -0.06632 0.04468 109 4YY -0.01602 0.00000 0.00000 -0.03947 0.01916 110 4ZZ 0.12395 0.00000 0.00000 0.11857 -0.04698 111 4XY 0.00000 -0.00226 0.00952 0.00000 0.00000 112 4XZ 0.00000 0.04248 0.02460 0.00000 0.00000 113 4YZ 0.05591 0.00000 0.00000 0.02412 0.01077 114 12 H 1S 0.14100 0.00000 0.00000 0.00166 -0.21203 115 2S 0.10930 0.00000 0.00000 0.19478 -0.39082 116 13 H 1S -0.03739 -0.08100 -0.11740 0.10414 -0.21522 117 2S -0.04376 -0.36626 -0.14488 -0.05934 0.01826 118 14 H 1S -0.03739 0.08100 0.11740 0.10414 -0.21522 119 2S -0.04376 0.36626 0.14488 -0.05934 0.01826 56 57 58 59 60 (B2)--V (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.92710 1.01954 1.02374 1.02746 1.05266 1 1 C 1S 0.03352 0.00000 0.00000 0.00168 0.01576 2 2S 0.02760 0.00000 0.00000 -0.03090 0.00195 3 2PX 0.00000 0.55914 -0.59974 0.00000 0.00000 4 2PY -0.30869 0.00000 0.00000 0.19698 0.35396 5 2PZ -0.31524 0.00000 0.00000 0.14289 0.25012 6 3S 0.09117 0.00000 0.00000 0.48313 0.18702 7 3PX 0.00000 -0.77205 0.99722 0.00000 0.00000 8 3PY 1.23616 0.00000 0.00000 -0.20271 -0.25839 9 3PZ 0.50900 0.00000 0.00000 -0.48283 -0.46180 10 4XX -0.02160 0.00000 0.00000 -0.03763 -0.07607 11 4YY -0.00872 0.00000 0.00000 0.06620 0.08885 12 4ZZ 0.07734 0.00000 0.00000 -0.02970 0.00180 13 4XY 0.00000 0.00377 -0.00858 0.00000 0.00000 14 4XZ 0.00000 -0.14270 0.13985 0.00000 0.00000 15 4YZ -0.01730 0.00000 0.00000 0.02612 0.06510 16 2 C 1S 0.00823 0.00000 0.00000 0.02295 0.02143 17 2S 0.53652 0.00000 0.00000 0.21116 0.08459 18 2PX 0.00000 0.09961 0.02746 0.00000 0.00000 19 2PY -0.07500 0.00000 0.00000 -0.08899 -0.21508 20 2PZ 0.37431 0.00000 0.00000 -0.14730 -0.02794 21 3S -0.59078 0.00000 0.00000 1.16101 0.35948 22 3PX 0.00000 -0.08583 -0.25833 0.00000 0.00000 23 3PY 0.27694 0.00000 0.00000 1.01003 0.37098 24 3PZ -0.89227 0.00000 0.00000 -0.62981 -0.47060 25 4XX -0.00547 0.00000 0.00000 -0.04579 -0.02733 26 4YY 0.08955 0.00000 0.00000 0.05077 -0.01119 27 4ZZ 0.04304 0.00000 0.00000 0.12736 0.12141 28 4XY 0.00000 -0.04385 0.03513 0.00000 0.00000 29 4XZ 0.00000 0.02761 -0.03355 0.00000 0.00000 30 4YZ 0.03615 0.00000 0.00000 0.05145 0.04926 31 3 C 1S 0.00000 0.00000 0.00000 0.01823 0.00000 32 2S 0.00000 0.00000 0.00000 0.30486 0.00000 33 2PX 0.00000 0.00000 -0.22704 0.00000 0.00000 34 2PY -0.29458 0.00000 0.00000 0.00000 -0.28373 35 2PZ 0.00000 0.00000 0.00000 -0.72413 0.00000 36 3S 0.00000 0.00000 0.00000 -1.34030 0.00000 37 3PX 0.00000 0.00000 0.42111 0.00000 0.00000 38 3PY 0.84102 0.00000 0.00000 0.00000 0.29594 39 3PZ 0.00000 0.00000 0.00000 2.59421 0.00000 40 4XX 0.00000 0.00000 0.00000 -0.01806 0.00000 41 4YY 0.00000 0.00000 0.00000 -0.03057 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.03916 0.00000 43 4XY 0.00000 0.00116 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00267 0.00000 0.00000 45 4YZ 0.03038 0.00000 0.00000 0.00000 -0.02596 46 4 C 1S -0.00823 0.00000 0.00000 0.02295 -0.02143 47 2S -0.53652 0.00000 0.00000 0.21116 -0.08459 48 2PX 0.00000 -0.09961 0.02746 0.00000 0.00000 49 2PY -0.07500 0.00000 0.00000 0.08899 -0.21508 50 2PZ -0.37431 0.00000 0.00000 -0.14730 0.02794 51 3S 0.59078 0.00000 0.00000 1.16101 -0.35948 52 3PX 0.00000 0.08583 -0.25833 0.00000 0.00000 53 3PY 0.27694 0.00000 0.00000 -1.01003 0.37098 54 3PZ 0.89227 0.00000 0.00000 -0.62981 0.47060 55 4XX 0.00547 0.00000 0.00000 -0.04579 0.02733 56 4YY -0.08955 0.00000 0.00000 0.05077 0.01119 57 4ZZ -0.04304 0.00000 0.00000 0.12736 -0.12141 58 4XY 0.00000 -0.04385 -0.03513 0.00000 0.00000 59 4XZ 0.00000 -0.02761 -0.03355 0.00000 0.00000 60 4YZ 0.03615 0.00000 0.00000 -0.05145 0.04926 61 5 C 1S -0.03352 0.00000 0.00000 0.00168 -0.01576 62 2S -0.02760 0.00000 0.00000 -0.03090 -0.00195 63 2PX 0.00000 -0.55914 -0.59974 0.00000 0.00000 64 2PY -0.30869 0.00000 0.00000 -0.19698 0.35396 65 2PZ 0.31524 0.00000 0.00000 0.14289 -0.25012 66 3S -0.09117 0.00000 0.00000 0.48313 -0.18702 67 3PX 0.00000 0.77205 0.99722 0.00000 0.00000 68 3PY 1.23616 0.00000 0.00000 0.20271 -0.25839 69 3PZ -0.50900 0.00000 0.00000 -0.48283 0.46180 70 4XX 0.02160 0.00000 0.00000 -0.03763 0.07607 71 4YY 0.00872 0.00000 0.00000 0.06620 -0.08885 72 4ZZ -0.07734 0.00000 0.00000 -0.02970 -0.00180 73 4XY 0.00000 0.00377 0.00858 0.00000 0.00000 74 4XZ 0.00000 0.14270 0.13985 0.00000 0.00000 75 4YZ -0.01730 0.00000 0.00000 -0.02612 0.06510 76 6 H 1S -0.17540 0.00000 0.00000 0.23878 -0.60769 77 2S -0.77557 0.00000 0.00000 -0.56513 0.86566 78 7 H 1S -0.22108 -0.50114 -0.48290 -0.09476 0.08753 79 2S 0.19227 0.93541 1.03374 0.25086 -0.35483 80 8 H 1S -0.22108 0.50114 0.48290 -0.09476 0.08753 81 2S 0.19227 -0.93541 -1.03374 0.25086 -0.35483 82 9 O 1S 0.00209 0.00000 0.00000 0.01662 -0.01379 83 2S -0.06576 0.00000 0.00000 -0.18395 0.16566 84 2PX 0.00000 -0.14168 -0.06444 0.00000 0.00000 85 2PY 0.02967 0.00000 0.00000 -0.06731 0.00681 86 2PZ -0.02646 0.00000 0.00000 0.31811 -0.24858 87 3S 0.31869 0.00000 0.00000 -0.28146 0.17038 88 3PX 0.00000 0.10144 0.08780 0.00000 0.00000 89 3PY -0.08041 0.00000 0.00000 0.25241 -0.14205 90 3PZ -0.00605 0.00000 0.00000 -0.73306 0.55626 91 4XX -0.01271 0.00000 0.00000 -0.05515 0.03310 92 4YY -0.01105 0.00000 0.00000 -0.09411 0.07361 93 4ZZ 0.00321 0.00000 0.00000 -0.08679 0.08662 94 4XY 0.00000 0.00614 0.00273 0.00000 0.00000 95 4XZ 0.00000 0.00409 0.01138 0.00000 0.00000 96 4YZ -0.01857 0.00000 0.00000 0.03399 -0.02513 97 10 H 1S 0.00000 0.00000 0.00000 0.17631 0.00000 98 2S 0.00000 0.00000 0.00000 -1.36221 0.00000 99 11 O 1S -0.00209 0.00000 0.00000 0.01662 0.01379 100 2S 0.06576 0.00000 0.00000 -0.18395 -0.16566 101 2PX 0.00000 0.14168 -0.06444 0.00000 0.00000 102 2PY 0.02967 0.00000 0.00000 0.06731 0.00681 103 2PZ 0.02646 0.00000 0.00000 0.31811 0.24858 104 3S -0.31869 0.00000 0.00000 -0.28146 -0.17038 105 3PX 0.00000 -0.10144 0.08780 0.00000 0.00000 106 3PY -0.08041 0.00000 0.00000 -0.25241 -0.14205 107 3PZ 0.00605 0.00000 0.00000 -0.73306 -0.55626 108 4XX 0.01271 0.00000 0.00000 -0.05515 -0.03310 109 4YY 0.01105 0.00000 0.00000 -0.09411 -0.07361 110 4ZZ -0.00321 0.00000 0.00000 -0.08679 -0.08662 111 4XY 0.00000 0.00614 -0.00273 0.00000 0.00000 112 4XZ 0.00000 -0.00409 0.01138 0.00000 0.00000 113 4YZ -0.01857 0.00000 0.00000 -0.03399 -0.02513 114 12 H 1S 0.17540 0.00000 0.00000 0.23878 0.60769 115 2S 0.77557 0.00000 0.00000 -0.56513 -0.86566 116 13 H 1S 0.22108 -0.50114 0.48290 -0.09476 -0.08753 117 2S -0.19227 0.93541 -1.03374 0.25086 0.35483 118 14 H 1S 0.22108 0.50114 -0.48290 -0.09476 -0.08753 119 2S -0.19227 -0.93541 1.03374 0.25086 0.35483 61 62 63 64 65 (A1)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 1.06588 1.07856 1.09099 1.10141 1.11657 1 1 C 1S 0.00609 0.01317 0.01935 0.01735 0.02285 2 2S -0.35457 -0.33146 -0.68014 -0.55837 -0.76186 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.13419 0.26947 0.30332 0.04944 0.28533 5 2PZ -0.32818 0.21647 0.02157 -0.34147 -0.14599 6 3S 0.98018 0.45721 1.35868 1.18535 1.43957 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.20881 -0.25330 -0.44834 -0.29019 -0.71376 9 3PZ 0.42451 0.11107 0.20348 0.30162 0.19045 10 4XX 0.03422 -0.11064 -0.05771 0.08764 0.04209 11 4YY -0.05327 0.02266 -0.05199 -0.06459 -0.08348 12 4ZZ -0.02962 0.03586 0.01619 -0.10556 -0.06431 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.02167 0.09037 0.06809 0.00167 0.04517 16 2 C 1S -0.00836 -0.01534 -0.01935 -0.00770 -0.00454 17 2S -0.22605 -0.15744 -0.12681 -0.37898 -0.11140 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.01308 0.12861 0.11480 -0.11987 0.02735 20 2PZ 0.04086 0.14376 0.09959 -0.07855 -0.07909 21 3S 0.87775 -0.17316 -0.61994 1.25135 0.18896 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.63303 -0.86440 -0.76412 0.70201 -0.30752 24 3PZ -0.49721 -0.39218 -0.37947 0.34909 0.42596 25 4XX 0.00651 0.02496 0.03621 0.00756 0.01455 26 4YY 0.01703 -0.01884 0.00183 -0.09229 -0.05249 27 4ZZ -0.06392 -0.08203 -0.13080 0.05349 0.01865 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.02390 -0.02296 -0.01202 0.03484 0.05551 31 3 C 1S 0.02711 -0.00064 0.00000 0.00000 -0.01583 32 2S -0.64168 -0.05237 0.00000 0.00000 0.02046 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.01111 0.21062 0.00000 35 2PZ -0.79519 -0.11134 0.00000 0.00000 0.24191 36 3S 0.59967 1.52108 0.00000 0.00000 -0.33076 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.98406 0.49828 0.00000 39 3PZ 2.39022 -0.25390 0.00000 0.00000 -0.86309 40 4XX -0.04474 -0.04220 0.00000 0.00000 0.06293 41 4YY -0.08676 0.01303 0.00000 0.00000 0.03495 42 4ZZ 0.02505 0.06892 0.00000 0.00000 -0.11072 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.04185 -0.09204 0.00000 46 4 C 1S -0.00836 -0.01534 0.01935 0.00770 -0.00454 47 2S -0.22605 -0.15744 0.12681 0.37898 -0.11140 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.01308 -0.12861 0.11480 -0.11987 -0.02735 50 2PZ 0.04086 0.14376 -0.09959 0.07855 -0.07909 51 3S 0.87775 -0.17316 0.61994 -1.25135 0.18896 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.63303 0.86440 -0.76412 0.70201 0.30752 54 3PZ -0.49721 -0.39218 0.37947 -0.34909 0.42596 55 4XX 0.00651 0.02496 -0.03621 -0.00756 0.01455 56 4YY 0.01703 -0.01884 -0.00183 0.09229 -0.05249 57 4ZZ -0.06392 -0.08203 0.13080 -0.05349 0.01865 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.02390 0.02296 -0.01202 0.03484 -0.05551 61 5 C 1S 0.00609 0.01317 -0.01935 -0.01735 0.02285 62 2S -0.35457 -0.33146 0.68014 0.55837 -0.76186 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.13419 -0.26947 0.30332 0.04944 -0.28533 65 2PZ -0.32818 0.21647 -0.02157 0.34147 -0.14599 66 3S 0.98018 0.45721 -1.35868 -1.18535 1.43957 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.20881 0.25330 -0.44834 -0.29019 0.71376 69 3PZ 0.42451 0.11107 -0.20348 -0.30162 0.19045 70 4XX 0.03422 -0.11064 0.05771 -0.08764 0.04209 71 4YY -0.05327 0.02266 0.05199 0.06459 -0.08348 72 4ZZ -0.02962 0.03586 -0.01619 0.10556 -0.06431 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.02167 -0.09037 0.06809 0.00167 -0.04517 76 6 H 1S -0.20920 0.60267 -0.40761 0.04661 0.21517 77 2S 0.30125 -0.85626 0.84645 0.11137 -0.73559 78 7 H 1S 0.19459 -0.11135 -0.14685 -0.40696 0.40162 79 2S -0.49705 0.04395 0.43337 0.69258 -0.72000 80 8 H 1S 0.19459 -0.11135 -0.14685 -0.40696 0.40162 81 2S -0.49705 0.04395 0.43337 0.69258 -0.72000 82 9 O 1S 0.00158 0.00266 -0.00168 -0.00008 -0.00119 83 2S 0.18054 0.16899 -0.18815 0.11803 -0.11161 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.09205 -0.02421 -0.06463 -0.02246 0.03655 86 2PZ -0.07802 -0.25277 0.34191 -0.26044 0.11443 87 3S -0.55542 -0.49772 0.40765 -0.15753 0.28873 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.16730 -0.13798 0.23897 -0.14219 -0.09185 90 3PZ 0.12917 0.34731 -0.51036 0.35948 -0.17818 91 4XX 0.07340 0.08854 -0.08256 0.01699 -0.03362 92 4YY 0.04716 0.05620 -0.07130 0.05392 -0.04185 93 4ZZ 0.06516 0.06904 -0.10428 0.07664 -0.04015 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00260 0.00558 -0.00878 -0.00296 0.00990 97 10 H 1S 0.41314 0.29748 0.00000 0.00000 -0.40843 98 2S -2.00863 -0.35289 0.00000 0.00000 1.18720 99 11 O 1S 0.00158 0.00266 0.00168 0.00008 -0.00119 100 2S 0.18054 0.16899 0.18815 -0.11803 -0.11161 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.09205 0.02421 -0.06463 -0.02246 -0.03655 103 2PZ -0.07802 -0.25277 -0.34191 0.26044 0.11443 104 3S -0.55542 -0.49772 -0.40765 0.15753 0.28873 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY -0.16730 0.13798 0.23897 -0.14219 0.09185 107 3PZ 0.12917 0.34731 0.51036 -0.35948 -0.17818 108 4XX 0.07340 0.08854 0.08256 -0.01699 -0.03362 109 4YY 0.04716 0.05620 0.07130 -0.05392 -0.04185 110 4ZZ 0.06516 0.06904 0.10428 -0.07664 -0.04015 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00260 -0.00558 -0.00878 -0.00296 -0.00990 114 12 H 1S -0.20920 0.60267 0.40761 -0.04661 0.21517 115 2S 0.30125 -0.85626 -0.84645 -0.11137 -0.73559 116 13 H 1S 0.19459 -0.11135 0.14685 0.40696 0.40162 117 2S -0.49705 0.04395 -0.43337 -0.69258 -0.72000 118 14 H 1S 0.19459 -0.11135 0.14685 0.40696 0.40162 119 2S -0.49705 0.04395 -0.43337 -0.69258 -0.72000 66 67 68 69 70 (B2)--V (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 1.17917 1.21876 1.24076 1.24439 1.32325 1 1 C 1S 0.00414 0.00000 0.00000 0.03604 -0.00056 2 2S 0.49417 0.00000 0.00000 0.33454 -0.13545 3 2PX 0.00000 -0.09978 0.05556 0.00000 0.00000 4 2PY -0.14046 0.00000 0.00000 0.07749 -0.27928 5 2PZ -0.07888 0.00000 0.00000 -0.02580 -0.03730 6 3S -1.44421 0.00000 0.00000 -0.60354 -1.40784 7 3PX 0.00000 0.05943 0.16409 0.00000 0.00000 8 3PY 0.37620 0.00000 0.00000 -0.05874 -0.03810 9 3PZ 0.40814 0.00000 0.00000 -0.14183 1.06782 10 4XX 0.04072 0.00000 0.00000 -0.01794 0.01262 11 4YY -0.01031 0.00000 0.00000 0.06286 -0.06293 12 4ZZ 0.01787 0.00000 0.00000 0.04542 -0.01728 13 4XY 0.00000 0.04429 -0.04862 0.00000 0.00000 14 4XZ 0.00000 0.03817 -0.01794 0.00000 0.00000 15 4YZ 0.02140 0.00000 0.00000 -0.01626 0.11285 16 2 C 1S -0.02301 0.00000 0.00000 0.01253 -0.03066 17 2S -0.97575 0.00000 0.00000 0.18769 -0.43525 18 2PX 0.00000 -0.12993 0.18793 0.00000 0.00000 19 2PY -0.29929 0.00000 0.00000 -0.12641 0.41956 20 2PZ -0.01341 0.00000 0.00000 0.14978 -0.29192 21 3S 3.56406 0.00000 0.00000 -0.63019 3.93806 22 3PX 0.00000 0.47330 -0.80726 0.00000 0.00000 23 3PY 1.00510 0.00000 0.00000 0.25598 -0.87561 24 3PZ 0.41483 0.00000 0.00000 -0.08983 1.99246 25 4XX 0.01387 0.00000 0.00000 0.00329 0.00969 26 4YY -0.03713 0.00000 0.00000 -0.03621 -0.06718 27 4ZZ -0.08089 0.00000 0.00000 0.08953 0.00967 28 4XY 0.00000 0.01345 0.01074 0.00000 0.00000 29 4XZ 0.00000 -0.00364 0.03894 0.00000 0.00000 30 4YZ 0.06116 0.00000 0.00000 -0.10351 0.11113 31 3 C 1S 0.00000 0.00000 0.00000 -0.01937 0.00000 32 2S 0.00000 0.00000 0.00000 -0.59053 0.00000 33 2PX 0.00000 0.00000 -0.09854 0.00000 0.00000 34 2PY -0.45812 0.00000 0.00000 0.00000 -0.32852 35 2PZ 0.00000 0.00000 0.00000 0.21619 0.00000 36 3S 0.00000 0.00000 0.00000 0.96064 0.00000 37 3PX 0.00000 0.00000 0.60740 0.00000 0.00000 38 3PY 2.68963 0.00000 0.00000 0.00000 3.62553 39 3PZ 0.00000 0.00000 0.00000 -0.62024 0.00000 40 4XX 0.00000 0.00000 0.00000 0.03659 0.00000 41 4YY 0.00000 0.00000 0.00000 -0.05833 0.00000 42 4ZZ 0.00000 0.00000 0.00000 -0.05774 0.00000 43 4XY 0.00000 -0.06214 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.03708 0.00000 0.00000 45 4YZ -0.09245 0.00000 0.00000 0.00000 0.02232 46 4 C 1S 0.02301 0.00000 0.00000 0.01253 0.03066 47 2S 0.97575 0.00000 0.00000 0.18769 0.43525 48 2PX 0.00000 0.12993 0.18793 0.00000 0.00000 49 2PY -0.29929 0.00000 0.00000 0.12641 0.41956 50 2PZ 0.01341 0.00000 0.00000 0.14978 0.29192 51 3S -3.56406 0.00000 0.00000 -0.63019 -3.93806 52 3PX 0.00000 -0.47330 -0.80726 0.00000 0.00000 53 3PY 1.00510 0.00000 0.00000 -0.25598 -0.87561 54 3PZ -0.41483 0.00000 0.00000 -0.08983 -1.99246 55 4XX -0.01387 0.00000 0.00000 0.00329 -0.00969 56 4YY 0.03713 0.00000 0.00000 -0.03621 0.06718 57 4ZZ 0.08089 0.00000 0.00000 0.08953 -0.00967 58 4XY 0.00000 0.01345 -0.01074 0.00000 0.00000 59 4XZ 0.00000 0.00364 0.03894 0.00000 0.00000 60 4YZ 0.06116 0.00000 0.00000 0.10351 0.11113 61 5 C 1S -0.00414 0.00000 0.00000 0.03604 0.00056 62 2S -0.49417 0.00000 0.00000 0.33454 0.13545 63 2PX 0.00000 0.09978 0.05556 0.00000 0.00000 64 2PY -0.14046 0.00000 0.00000 -0.07749 -0.27928 65 2PZ 0.07888 0.00000 0.00000 -0.02580 0.03730 66 3S 1.44421 0.00000 0.00000 -0.60354 1.40784 67 3PX 0.00000 -0.05943 0.16409 0.00000 0.00000 68 3PY 0.37620 0.00000 0.00000 0.05874 -0.03810 69 3PZ -0.40814 0.00000 0.00000 -0.14183 -1.06782 70 4XX -0.04072 0.00000 0.00000 -0.01794 -0.01262 71 4YY 0.01031 0.00000 0.00000 0.06286 0.06293 72 4ZZ -0.01787 0.00000 0.00000 0.04542 0.01728 73 4XY 0.00000 0.04429 0.04862 0.00000 0.00000 74 4XZ 0.00000 -0.03817 -0.01794 0.00000 0.00000 75 4YZ 0.02140 0.00000 0.00000 0.01626 0.11285 76 6 H 1S -0.06370 0.00000 0.00000 0.20442 -0.15974 77 2S -0.70710 0.00000 0.00000 -0.12072 -0.34300 78 7 H 1S 0.03592 0.09090 0.06892 0.14390 0.05662 79 2S -0.16429 -0.19161 -0.02665 0.17511 0.20648 80 8 H 1S 0.03592 -0.09090 -0.06892 0.14390 0.05662 81 2S -0.16429 0.19161 0.02665 0.17511 0.20648 82 9 O 1S -0.01102 0.00000 0.00000 -0.00379 -0.00171 83 2S -0.21784 0.00000 0.00000 -0.05135 -0.24611 84 2PX 0.00000 -0.65859 -0.64307 0.00000 0.00000 85 2PY -0.24055 0.00000 0.00000 -0.50582 0.25876 86 2PZ 0.04631 0.00000 0.00000 0.03549 -0.09070 87 3S 0.79314 0.00000 0.00000 0.20905 0.27926 88 3PX 0.00000 0.88232 0.96611 0.00000 0.00000 89 3PY 0.11913 0.00000 0.00000 0.78511 -0.08319 90 3PZ 0.03653 0.00000 0.00000 0.04789 0.38804 91 4XX -0.15632 0.00000 0.00000 -0.02335 -0.05736 92 4YY -0.04269 0.00000 0.00000 0.01744 -0.01862 93 4ZZ -0.04086 0.00000 0.00000 -0.06437 -0.08100 94 4XY 0.00000 0.00826 0.00618 0.00000 0.00000 95 4XZ 0.00000 -0.02024 -0.03925 0.00000 0.00000 96 4YZ -0.02611 0.00000 0.00000 -0.06911 0.01049 97 10 H 1S 0.00000 0.00000 0.00000 0.03427 0.00000 98 2S 0.00000 0.00000 0.00000 0.21093 0.00000 99 11 O 1S 0.01102 0.00000 0.00000 -0.00379 0.00171 100 2S 0.21784 0.00000 0.00000 -0.05135 0.24611 101 2PX 0.00000 0.65859 -0.64307 0.00000 0.00000 102 2PY -0.24055 0.00000 0.00000 0.50582 0.25876 103 2PZ -0.04631 0.00000 0.00000 0.03549 0.09070 104 3S -0.79314 0.00000 0.00000 0.20905 -0.27926 105 3PX 0.00000 -0.88232 0.96611 0.00000 0.00000 106 3PY 0.11913 0.00000 0.00000 -0.78511 -0.08319 107 3PZ -0.03653 0.00000 0.00000 0.04789 -0.38804 108 4XX 0.15632 0.00000 0.00000 -0.02335 0.05736 109 4YY 0.04269 0.00000 0.00000 0.01744 0.01862 110 4ZZ 0.04086 0.00000 0.00000 -0.06437 0.08100 111 4XY 0.00000 0.00826 -0.00618 0.00000 0.00000 112 4XZ 0.00000 0.02024 -0.03925 0.00000 0.00000 113 4YZ -0.02611 0.00000 0.00000 0.06911 0.01049 114 12 H 1S 0.06370 0.00000 0.00000 0.20442 0.15974 115 2S 0.70710 0.00000 0.00000 -0.12072 0.34300 116 13 H 1S -0.03592 0.09090 -0.06892 0.14390 -0.05662 117 2S 0.16429 -0.19161 0.02665 0.17511 -0.20648 118 14 H 1S -0.03592 -0.09090 0.06892 0.14390 -0.05662 119 2S 0.16429 0.19161 -0.02665 0.17511 -0.20648 71 72 73 74 75 (B2)--V (A1)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 1.36536 1.37021 1.38325 1.49702 1.54822 1 1 C 1S 0.01730 0.02767 -0.07296 -0.03013 0.00000 2 2S 0.31440 0.54607 -0.98929 -0.60333 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00831 4 2PY 0.10061 0.20604 0.07020 -0.15194 0.00000 5 2PZ -0.09505 0.03571 0.00401 0.09210 0.00000 6 3S -0.09857 -1.10417 4.04406 0.64382 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.21962 8 3PY -0.02630 -0.07621 0.43527 0.23086 0.00000 9 3PZ -0.22558 -0.02309 -0.85584 0.35548 0.00000 10 4XX -0.01390 -0.03645 -0.12579 -0.07868 0.00000 11 4YY 0.05390 0.00088 0.01180 -0.04638 0.00000 12 4ZZ 0.02314 0.13815 -0.00894 0.04305 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.16355 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.04749 15 4YZ -0.02315 -0.01876 -0.05870 0.01366 0.00000 16 2 C 1S -0.01171 0.01622 0.02603 0.03595 0.00000 17 2S -0.25776 0.67658 0.59351 0.37179 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.01910 19 2PY -0.29352 0.18250 -0.08835 0.14220 0.00000 20 2PZ 0.00650 0.17207 0.05237 0.01290 0.00000 21 3S 0.67564 -2.27992 -2.19943 -3.63996 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.20080 23 3PY 1.52185 -1.55168 2.05664 -2.61127 0.00000 24 3PZ -0.11931 -0.99381 -0.95004 0.60003 0.00000 25 4XX 0.01519 0.00730 -0.08805 -0.02816 0.00000 26 4YY -0.05996 0.05275 0.09466 -0.02531 0.00000 27 4ZZ 0.01653 -0.00773 0.01465 0.03811 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.38759 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.17834 30 4YZ -0.08428 -0.01573 -0.04462 -0.02009 0.00000 31 3 C 1S 0.00000 -0.05703 -0.00390 -0.04616 0.00000 32 2S 0.00000 -1.27155 0.03064 -1.28465 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00753 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.18921 -0.05103 0.40402 0.00000 36 3S 0.00000 6.04916 -0.45567 6.17059 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.44910 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.27518 1.95650 -4.27440 0.00000 40 4XX 0.00000 0.03310 -0.08223 -0.05875 0.00000 41 4YY 0.00000 -0.00287 0.08678 -0.06197 0.00000 42 4ZZ 0.00000 -0.19998 0.00951 0.05592 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.49002 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.07617 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01171 0.01622 0.02603 0.03595 0.00000 47 2S 0.25776 0.67658 0.59351 0.37179 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.01910 49 2PY -0.29352 -0.18250 0.08835 -0.14220 0.00000 50 2PZ -0.00650 0.17207 0.05237 0.01290 0.00000 51 3S -0.67564 -2.27992 -2.19943 -3.63996 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.20080 53 3PY 1.52185 1.55168 -2.05664 2.61127 0.00000 54 3PZ 0.11931 -0.99381 -0.95004 0.60003 0.00000 55 4XX -0.01519 0.00730 -0.08805 -0.02816 0.00000 56 4YY 0.05996 0.05275 0.09466 -0.02531 0.00000 57 4ZZ -0.01653 -0.00773 0.01465 0.03811 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.38759 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.17834 60 4YZ -0.08428 0.01573 0.04462 0.02009 0.00000 61 5 C 1S -0.01730 0.02767 -0.07296 -0.03013 0.00000 62 2S -0.31440 0.54607 -0.98929 -0.60333 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00831 64 2PY 0.10061 -0.20604 -0.07020 0.15194 0.00000 65 2PZ 0.09505 0.03571 0.00401 0.09210 0.00000 66 3S 0.09857 -1.10417 4.04406 0.64382 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.21962 68 3PY -0.02630 0.07621 -0.43527 -0.23086 0.00000 69 3PZ 0.22558 -0.02309 -0.85584 0.35548 0.00000 70 4XX 0.01390 -0.03645 -0.12579 -0.07868 0.00000 71 4YY -0.05390 0.00088 0.01180 -0.04638 0.00000 72 4ZZ -0.02314 0.13815 -0.00894 0.04305 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.16355 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.04749 75 4YZ -0.02315 0.01876 0.05870 -0.01366 0.00000 76 6 H 1S -0.10112 0.09666 -0.28002 -0.04237 0.00000 77 2S 0.07225 0.05117 -0.62228 -0.06869 0.00000 78 7 H 1S -0.07653 0.10023 -0.26200 -0.14586 0.07078 79 2S -0.14308 0.25153 -0.24011 -0.21184 0.07278 80 8 H 1S -0.07653 0.10023 -0.26200 -0.14586 -0.07078 81 2S -0.14308 0.25153 -0.24011 -0.21184 -0.07278 82 9 O 1S 0.00188 0.00059 -0.01135 -0.01562 0.00000 83 2S -0.02570 -0.04857 -0.32297 0.08115 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00726 85 2PY 0.51572 0.23574 -0.11696 0.07704 0.00000 86 2PZ 0.19180 -0.05100 -0.21574 0.26624 0.00000 87 3S 0.05236 -0.08824 0.84680 0.60837 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.15250 89 3PY -1.02029 -0.55000 0.45225 -0.53171 0.00000 90 3PZ -0.32037 0.08067 0.55239 -0.20668 0.00000 91 4XX -0.02640 -0.03247 -0.17276 -0.15976 0.00000 92 4YY -0.03378 -0.00192 -0.00481 0.07859 0.00000 93 4ZZ 0.04286 0.00398 -0.07483 0.06956 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 -0.05101 95 4XZ 0.00000 0.00000 0.00000 0.00000 -0.17459 96 4YZ 0.09389 0.02041 -0.00908 0.02696 0.00000 97 10 H 1S 0.00000 -0.42025 -0.49993 0.58258 0.00000 98 2S 0.00000 -0.79415 -0.82964 0.75010 0.00000 99 11 O 1S -0.00188 0.00059 -0.01135 -0.01562 0.00000 100 2S 0.02570 -0.04857 -0.32297 0.08115 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 -0.00726 102 2PY 0.51572 -0.23574 0.11696 -0.07704 0.00000 103 2PZ -0.19180 -0.05100 -0.21574 0.26624 0.00000 104 3S -0.05236 -0.08824 0.84680 0.60837 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 -0.15250 106 3PY -1.02029 0.55000 -0.45225 0.53171 0.00000 107 3PZ 0.32037 0.08067 0.55239 -0.20668 0.00000 108 4XX 0.02640 -0.03247 -0.17276 -0.15976 0.00000 109 4YY 0.03378 -0.00192 -0.00481 0.07859 0.00000 110 4ZZ -0.04286 0.00398 -0.07483 0.06956 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 -0.05101 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.17459 113 4YZ 0.09389 -0.02041 0.00908 -0.02696 0.00000 114 12 H 1S 0.10112 0.09666 -0.28002 -0.04237 0.00000 115 2S -0.07225 0.05117 -0.62228 -0.06869 0.00000 116 13 H 1S 0.07653 0.10023 -0.26200 -0.14586 0.07078 117 2S 0.14308 0.25153 -0.24011 -0.21184 0.07278 118 14 H 1S 0.07653 0.10023 -0.26200 -0.14586 -0.07078 119 2S 0.14308 0.25153 -0.24011 -0.21184 -0.07278 76 77 78 79 80 (B1)--V (B2)--V (A2)--V (B1)--V (B2)--V Eigenvalues -- 1.58766 1.61588 1.63094 1.72293 1.84860 1 1 C 1S 0.00000 -0.10328 0.00000 0.00000 -0.02249 2 2S 0.00000 -1.36473 0.00000 0.00000 -0.19971 3 2PX -0.03974 0.00000 -0.06941 0.04045 0.00000 4 2PY 0.00000 -0.14917 0.00000 0.00000 0.14742 5 2PZ 0.00000 -0.03283 0.00000 0.00000 0.04235 6 3S 0.00000 4.72062 0.00000 0.00000 1.65818 7 3PX -0.14837 0.00000 0.03111 -0.15648 0.00000 8 3PY 0.00000 1.12127 0.00000 0.00000 0.29940 9 3PZ 0.00000 -0.61562 0.00000 0.00000 -0.38765 10 4XX 0.00000 -0.04907 0.00000 0.00000 -0.10785 11 4YY 0.00000 0.02632 0.00000 0.00000 -0.22373 12 4ZZ 0.00000 -0.11755 0.00000 0.00000 0.32320 13 4XY 0.40638 0.00000 0.40097 -0.09708 0.00000 14 4XZ -0.03296 0.00000 -0.04376 -0.01317 0.00000 15 4YZ 0.00000 -0.02971 0.00000 0.00000 -0.00570 16 2 C 1S 0.00000 0.01856 0.00000 0.00000 0.02667 17 2S 0.00000 -0.01294 0.00000 0.00000 0.17275 18 2PX 0.01224 0.00000 0.08423 -0.06660 0.00000 19 2PY 0.00000 -0.32277 0.00000 0.00000 -0.22114 20 2PZ 0.00000 0.05705 0.00000 0.00000 0.12257 21 3S 0.00000 -0.16228 0.00000 0.00000 -0.47080 22 3PX 0.00824 0.00000 -0.19804 0.07065 0.00000 23 3PY 0.00000 3.03535 0.00000 0.00000 0.35629 24 3PZ 0.00000 -0.48528 0.00000 0.00000 -2.76120 25 4XX 0.00000 -0.03763 0.00000 0.00000 -0.02204 26 4YY 0.00000 0.02486 0.00000 0.00000 -0.01325 27 4ZZ 0.00000 0.01497 0.00000 0.00000 0.01372 28 4XY -0.30192 0.00000 -0.17529 -0.28374 0.00000 29 4XZ 0.27482 0.00000 0.37652 -0.31144 0.00000 30 4YZ 0.00000 -0.00127 0.00000 0.00000 0.05915 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.07857 0.00000 0.00000 0.13432 0.00000 34 2PY 0.00000 -0.44300 0.00000 0.00000 0.28159 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX -0.01932 0.00000 0.00000 0.02494 0.00000 38 3PY 0.00000 2.71275 0.00000 0.00000 -2.25688 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.06731 0.00000 0.00000 44 4XZ 0.32116 0.00000 0.00000 0.44987 0.00000 45 4YZ 0.00000 0.01813 0.00000 0.00000 0.01646 46 4 C 1S 0.00000 -0.01856 0.00000 0.00000 -0.02667 47 2S 0.00000 0.01294 0.00000 0.00000 -0.17275 48 2PX 0.01224 0.00000 -0.08423 -0.06660 0.00000 49 2PY 0.00000 -0.32277 0.00000 0.00000 -0.22114 50 2PZ 0.00000 -0.05705 0.00000 0.00000 -0.12257 51 3S 0.00000 0.16228 0.00000 0.00000 0.47080 52 3PX 0.00824 0.00000 0.19804 0.07065 0.00000 53 3PY 0.00000 3.03535 0.00000 0.00000 0.35629 54 3PZ 0.00000 0.48528 0.00000 0.00000 2.76120 55 4XX 0.00000 0.03763 0.00000 0.00000 0.02204 56 4YY 0.00000 -0.02486 0.00000 0.00000 0.01325 57 4ZZ 0.00000 -0.01497 0.00000 0.00000 -0.01372 58 4XY 0.30192 0.00000 -0.17529 0.28374 0.00000 59 4XZ 0.27482 0.00000 -0.37652 -0.31144 0.00000 60 4YZ 0.00000 -0.00127 0.00000 0.00000 0.05915 61 5 C 1S 0.00000 0.10328 0.00000 0.00000 0.02249 62 2S 0.00000 1.36473 0.00000 0.00000 0.19971 63 2PX -0.03974 0.00000 0.06941 0.04045 0.00000 64 2PY 0.00000 -0.14917 0.00000 0.00000 0.14742 65 2PZ 0.00000 0.03283 0.00000 0.00000 -0.04235 66 3S 0.00000 -4.72062 0.00000 0.00000 -1.65818 67 3PX -0.14837 0.00000 -0.03111 -0.15648 0.00000 68 3PY 0.00000 1.12127 0.00000 0.00000 0.29940 69 3PZ 0.00000 0.61562 0.00000 0.00000 0.38765 70 4XX 0.00000 0.04907 0.00000 0.00000 0.10785 71 4YY 0.00000 -0.02632 0.00000 0.00000 0.22373 72 4ZZ 0.00000 0.11755 0.00000 0.00000 -0.32320 73 4XY -0.40638 0.00000 0.40097 0.09708 0.00000 74 4XZ -0.03296 0.00000 0.04376 -0.01317 0.00000 75 4YZ 0.00000 -0.02971 0.00000 0.00000 -0.00570 76 6 H 1S 0.00000 0.28648 0.00000 0.00000 0.08228 77 2S 0.00000 0.22375 0.00000 0.00000 0.20782 78 7 H 1S -0.09690 0.38394 0.06745 -0.02300 0.07949 79 2S -0.00816 0.39965 -0.04287 -0.06670 0.06451 80 8 H 1S 0.09690 0.38394 -0.06745 0.02300 0.07949 81 2S 0.00816 0.39965 0.04287 0.06670 0.06451 82 9 O 1S 0.00000 0.00293 0.00000 0.00000 -0.05482 83 2S 0.00000 0.07884 0.00000 0.00000 -1.10068 84 2PX 0.00586 0.00000 -0.01309 -0.08236 0.00000 85 2PY 0.00000 0.04707 0.00000 0.00000 0.02291 86 2PZ 0.00000 0.01704 0.00000 0.00000 -0.21902 87 3S 0.00000 -0.27878 0.00000 0.00000 3.51789 88 3PX 0.07344 0.00000 -0.16447 -0.04727 0.00000 89 3PY 0.00000 -0.52950 0.00000 0.00000 -0.37067 90 3PZ 0.00000 -0.18929 0.00000 0.00000 1.05273 91 4XX 0.00000 0.05207 0.00000 0.00000 -0.17791 92 4YY 0.00000 -0.05469 0.00000 0.00000 -0.17119 93 4ZZ 0.00000 0.05426 0.00000 0.00000 -0.37452 94 4XY 0.12822 0.00000 -0.13988 0.01741 0.00000 95 4XZ -0.08185 0.00000 0.20150 0.31860 0.00000 96 4YZ 0.00000 0.04466 0.00000 0.00000 0.08305 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 -0.00293 0.00000 0.00000 0.05482 100 2S 0.00000 -0.07884 0.00000 0.00000 1.10068 101 2PX 0.00586 0.00000 0.01309 -0.08236 0.00000 102 2PY 0.00000 0.04707 0.00000 0.00000 0.02291 103 2PZ 0.00000 -0.01704 0.00000 0.00000 0.21902 104 3S 0.00000 0.27878 0.00000 0.00000 -3.51789 105 3PX 0.07344 0.00000 0.16447 -0.04727 0.00000 106 3PY 0.00000 -0.52950 0.00000 0.00000 -0.37067 107 3PZ 0.00000 0.18929 0.00000 0.00000 -1.05273 108 4XX 0.00000 -0.05207 0.00000 0.00000 0.17791 109 4YY 0.00000 0.05469 0.00000 0.00000 0.17119 110 4ZZ 0.00000 -0.05426 0.00000 0.00000 0.37452 111 4XY -0.12822 0.00000 -0.13988 -0.01741 0.00000 112 4XZ -0.08185 0.00000 -0.20150 0.31860 0.00000 113 4YZ 0.00000 0.04466 0.00000 0.00000 0.08305 114 12 H 1S 0.00000 -0.28648 0.00000 0.00000 -0.08228 115 2S 0.00000 -0.22375 0.00000 0.00000 -0.20782 116 13 H 1S 0.09690 -0.38394 0.06745 0.02300 -0.07949 117 2S 0.00816 -0.39965 -0.04287 0.06670 -0.06451 118 14 H 1S -0.09690 -0.38394 -0.06745 -0.02300 -0.07949 119 2S -0.00816 -0.39965 0.04287 -0.06670 -0.06451 81 82 83 84 85 (A1)--V (B2)--V (B2)--V (A1)--V (A2)--V Eigenvalues -- 1.89919 1.93021 1.97959 1.98052 2.01010 1 1 C 1S 0.02114 0.03259 -0.02816 -0.03007 0.00000 2 2S 0.11086 0.03778 0.02213 0.19485 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.05444 4 2PY -0.11087 -0.15788 0.12024 0.13252 0.00000 5 2PZ -0.01757 0.07389 -0.11345 -0.14085 0.00000 6 3S -1.32850 -1.25634 0.94567 0.34961 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.27987 8 3PY -0.27716 -0.32545 -0.02607 -0.14866 0.00000 9 3PZ 0.29693 0.14481 -0.32437 -0.15431 0.00000 10 4XX 0.06383 -0.20246 0.08703 0.08919 0.00000 11 4YY 0.22877 -0.05562 -0.07051 -0.09299 0.00000 12 4ZZ -0.27599 0.26225 -0.02762 -0.03004 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.31547 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02353 15 4YZ -0.05236 -0.10137 0.17618 0.28712 0.00000 16 2 C 1S -0.00725 -0.01915 0.00049 -0.01305 0.00000 17 2S -0.11674 -0.69336 -0.01902 0.10817 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.01639 19 2PY 0.13210 0.04201 -0.23210 -0.14955 0.00000 20 2PZ -0.03441 -0.12627 0.09068 0.03114 0.00000 21 3S -2.53558 2.06729 -0.62755 -0.65996 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.14563 23 3PY -1.46921 0.30678 1.53702 0.97204 0.00000 24 3PZ 2.36055 1.94819 0.27840 0.57900 0.00000 25 4XX 0.07594 -0.19176 0.09802 0.06850 0.00000 26 4YY 0.03794 0.33237 0.16410 -0.00493 0.00000 27 4ZZ -0.08772 -0.12267 -0.30621 -0.10777 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.12489 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.06785 30 4YZ -0.14875 -0.13261 0.23918 0.35133 0.00000 31 3 C 1S -0.03288 0.00000 0.00000 0.01404 0.00000 32 2S -0.35212 0.00000 0.00000 -0.37632 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.12707 0.37462 0.00000 0.00000 35 2PZ 0.11759 0.00000 0.00000 0.13769 0.00000 36 3S 2.02121 0.00000 0.00000 -0.82910 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 1.83442 0.04331 0.00000 0.00000 39 3PZ -2.93158 0.00000 0.00000 -0.32484 0.00000 40 4XX 0.06246 0.00000 0.00000 -0.08479 0.00000 41 4YY -0.17422 0.00000 0.00000 0.21238 0.00000 42 4ZZ 0.17721 0.00000 0.00000 -0.18889 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.15366 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.14097 0.35582 0.00000 0.00000 46 4 C 1S -0.00725 0.01915 -0.00049 -0.01305 0.00000 47 2S -0.11674 0.69336 0.01902 0.10817 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.01639 49 2PY -0.13210 0.04201 -0.23210 0.14955 0.00000 50 2PZ -0.03441 0.12627 -0.09068 0.03114 0.00000 51 3S -2.53558 -2.06729 0.62755 -0.65996 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.14563 53 3PY 1.46921 0.30678 1.53702 -0.97204 0.00000 54 3PZ 2.36055 -1.94819 -0.27840 0.57900 0.00000 55 4XX 0.07594 0.19176 -0.09802 0.06850 0.00000 56 4YY 0.03794 -0.33237 -0.16410 -0.00493 0.00000 57 4ZZ -0.08772 0.12267 0.30621 -0.10777 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.12489 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.06785 60 4YZ 0.14875 -0.13261 0.23918 -0.35133 0.00000 61 5 C 1S 0.02114 -0.03259 0.02816 -0.03007 0.00000 62 2S 0.11086 -0.03778 -0.02213 0.19485 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.05444 64 2PY 0.11087 -0.15788 0.12024 -0.13252 0.00000 65 2PZ -0.01757 -0.07389 0.11345 -0.14085 0.00000 66 3S -1.32850 1.25634 -0.94567 0.34961 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.27987 68 3PY 0.27716 -0.32545 -0.02607 0.14866 0.00000 69 3PZ 0.29693 -0.14481 0.32437 -0.15431 0.00000 70 4XX 0.06383 0.20246 -0.08703 0.08919 0.00000 71 4YY 0.22877 0.05562 0.07051 -0.09299 0.00000 72 4ZZ -0.27599 -0.26225 0.02762 -0.03004 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.31547 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.02353 75 4YZ 0.05236 -0.10137 0.17618 -0.28712 0.00000 76 6 H 1S 0.06362 -0.14361 0.14397 -0.16792 0.00000 77 2S 0.10050 -0.07540 0.09831 -0.04568 0.00000 78 7 H 1S 0.09257 -0.12535 0.09672 -0.10561 -0.02689 79 2S 0.02172 -0.03149 0.00527 0.06401 -0.12100 80 8 H 1S 0.09257 -0.12535 0.09672 -0.10561 0.02689 81 2S 0.02172 -0.03149 0.00527 0.06401 0.12100 82 9 O 1S -0.06509 0.02590 0.01934 -0.01666 0.00000 83 2S -1.09723 0.21542 0.19927 -0.35988 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.02193 85 2PY 0.08461 0.03066 0.20604 -0.16519 0.00000 86 2PZ -0.07361 -0.11613 -0.05080 -0.11698 0.00000 87 3S 3.80082 -1.21190 -0.97248 1.22217 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.05156 89 3PY -0.62760 0.05120 -0.37486 0.26606 0.00000 90 3PZ 1.04791 -0.19049 -0.35123 0.44365 0.00000 91 4XX -0.20316 0.39115 0.03011 -0.12502 0.00000 92 4YY -0.16465 -0.32109 0.14019 -0.11389 0.00000 93 4ZZ -0.36192 0.08737 -0.05510 0.02002 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.60088 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.10555 96 4YZ 0.14004 -0.08623 -0.31825 0.26862 0.00000 97 10 H 1S 0.22151 0.00000 0.00000 0.30004 0.00000 98 2S 0.92686 0.00000 0.00000 0.06219 0.00000 99 11 O 1S -0.06509 -0.02590 -0.01934 -0.01666 0.00000 100 2S -1.09723 -0.21542 -0.19927 -0.35988 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 -0.02193 102 2PY -0.08461 0.03066 0.20604 0.16519 0.00000 103 2PZ -0.07361 0.11613 0.05080 -0.11698 0.00000 104 3S 3.80082 1.21190 0.97248 1.22217 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.05156 106 3PY 0.62760 0.05120 -0.37486 -0.26606 0.00000 107 3PZ 1.04791 0.19049 0.35123 0.44365 0.00000 108 4XX -0.20316 -0.39115 -0.03011 -0.12502 0.00000 109 4YY -0.16465 0.32109 -0.14019 -0.11389 0.00000 110 4ZZ -0.36192 -0.08737 0.05510 0.02002 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.60088 112 4XZ 0.00000 0.00000 0.00000 0.00000 -0.10555 113 4YZ -0.14004 -0.08623 -0.31825 -0.26862 0.00000 114 12 H 1S 0.06362 0.14361 -0.14397 -0.16792 0.00000 115 2S 0.10050 0.07540 -0.09831 -0.04568 0.00000 116 13 H 1S 0.09257 0.12535 -0.09672 -0.10561 -0.02689 117 2S 0.02172 0.03149 -0.00527 0.06401 -0.12100 118 14 H 1S 0.09257 0.12535 -0.09672 -0.10561 0.02689 119 2S 0.02172 0.03149 -0.00527 0.06401 0.12100 86 87 88 89 90 (B1)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 2.02217 2.05220 2.08585 2.12247 2.12363 1 1 C 1S 0.00000 -0.04155 0.00000 -0.00746 0.02113 2 2S 0.00000 -0.41651 0.00000 -0.13968 0.09626 3 2PX 0.04126 0.00000 0.03133 0.00000 0.00000 4 2PY 0.00000 0.01239 0.00000 -0.01313 0.03115 5 2PZ 0.00000 -0.03153 0.00000 0.04912 0.01485 6 3S 0.00000 1.66403 0.00000 0.15218 -0.07371 7 3PX -0.21899 0.00000 -0.42247 0.00000 0.00000 8 3PY 0.00000 0.59283 0.00000 -0.40934 0.32035 9 3PZ 0.00000 -0.00809 0.00000 -0.57047 0.32980 10 4XX 0.00000 0.20362 0.00000 -0.19726 0.16480 11 4YY 0.00000 0.02659 0.00000 -0.35496 0.35337 12 4ZZ 0.00000 -0.21135 0.00000 0.56824 -0.50942 13 4XY -0.24594 0.00000 -0.48296 0.00000 0.00000 14 4XZ 0.00939 0.00000 0.01353 0.00000 0.00000 15 4YZ 0.00000 0.12135 0.00000 0.05052 -0.26752 16 2 C 1S 0.00000 0.04264 0.00000 0.00007 0.01729 17 2S 0.00000 0.79426 0.00000 -0.23185 -0.06240 18 2PX 0.00679 0.00000 0.04081 0.00000 0.00000 19 2PY 0.00000 -0.01666 0.00000 -0.08542 -0.04394 20 2PZ 0.00000 0.21800 0.00000 0.00656 -0.05359 21 3S 0.00000 -2.81247 0.00000 -0.58217 -0.20799 22 3PX 0.08345 0.00000 0.56447 0.00000 0.00000 23 3PY 0.00000 -0.61820 0.00000 1.21875 -1.19803 24 3PZ 0.00000 -1.09837 0.00000 2.16644 -2.32726 25 4XX 0.00000 0.30585 0.00000 0.18635 -0.20608 26 4YY 0.00000 -0.27803 0.00000 0.13746 0.06382 27 4ZZ 0.00000 -0.01518 0.00000 -0.25112 0.08001 28 4XY -0.10206 0.00000 -0.01226 0.00000 0.00000 29 4XZ 0.06165 0.00000 0.23162 0.00000 0.00000 30 4YZ 0.00000 -0.02552 0.00000 -0.02711 -0.08359 31 3 C 1S 0.00000 -0.01850 0.00000 0.01864 0.00000 32 2S 0.00000 -0.13580 0.00000 0.04558 0.00000 33 2PX -0.04349 0.00000 0.03342 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.01188 35 2PZ 0.00000 -0.05800 0.00000 0.09203 0.00000 36 3S 0.00000 3.06586 0.00000 -2.74744 0.00000 37 3PX 0.05652 0.00000 -0.51385 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -2.45389 39 3PZ 0.00000 -0.78888 0.00000 -0.56110 0.00000 40 4XX 0.00000 0.41696 0.00000 -0.00017 0.00000 41 4YY 0.00000 -0.13742 0.00000 -0.05543 0.00000 42 4ZZ 0.00000 -0.11452 0.00000 0.07513 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.24264 0.00000 0.59465 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.28854 46 4 C 1S 0.00000 0.04264 0.00000 0.00007 -0.01729 47 2S 0.00000 0.79426 0.00000 -0.23185 0.06240 48 2PX 0.00679 0.00000 0.04081 0.00000 0.00000 49 2PY 0.00000 0.01666 0.00000 0.08542 -0.04394 50 2PZ 0.00000 0.21800 0.00000 0.00656 0.05359 51 3S 0.00000 -2.81247 0.00000 -0.58217 0.20799 52 3PX 0.08345 0.00000 0.56447 0.00000 0.00000 53 3PY 0.00000 0.61820 0.00000 -1.21875 -1.19803 54 3PZ 0.00000 -1.09837 0.00000 2.16644 2.32726 55 4XX 0.00000 0.30585 0.00000 0.18635 0.20608 56 4YY 0.00000 -0.27803 0.00000 0.13746 -0.06382 57 4ZZ 0.00000 -0.01518 0.00000 -0.25112 -0.08001 58 4XY 0.10206 0.00000 0.01226 0.00000 0.00000 59 4XZ 0.06165 0.00000 0.23162 0.00000 0.00000 60 4YZ 0.00000 0.02552 0.00000 0.02711 -0.08359 61 5 C 1S 0.00000 -0.04155 0.00000 -0.00746 -0.02113 62 2S 0.00000 -0.41651 0.00000 -0.13968 -0.09626 63 2PX 0.04126 0.00000 0.03133 0.00000 0.00000 64 2PY 0.00000 -0.01239 0.00000 0.01313 0.03115 65 2PZ 0.00000 -0.03153 0.00000 0.04912 -0.01485 66 3S 0.00000 1.66403 0.00000 0.15218 0.07371 67 3PX -0.21899 0.00000 -0.42247 0.00000 0.00000 68 3PY 0.00000 -0.59283 0.00000 0.40934 0.32035 69 3PZ 0.00000 -0.00809 0.00000 -0.57047 -0.32980 70 4XX 0.00000 0.20362 0.00000 -0.19726 -0.16480 71 4YY 0.00000 0.02659 0.00000 -0.35496 -0.35337 72 4ZZ 0.00000 -0.21135 0.00000 0.56824 0.50942 73 4XY 0.24594 0.00000 0.48296 0.00000 0.00000 74 4XZ 0.00939 0.00000 0.01353 0.00000 0.00000 75 4YZ 0.00000 -0.12135 0.00000 -0.05052 -0.26752 76 6 H 1S 0.00000 -0.13376 0.00000 -0.08759 -0.17354 77 2S 0.00000 -0.00116 0.00000 -0.20405 -0.07538 78 7 H 1S -0.02381 -0.21206 -0.07129 -0.02487 -0.08549 79 2S -0.09769 -0.13116 -0.14366 0.09206 0.09074 80 8 H 1S 0.02381 -0.21206 0.07129 -0.02487 -0.08549 81 2S 0.09769 -0.13116 0.14366 0.09206 0.09074 82 9 O 1S 0.00000 0.00681 0.00000 -0.04888 -0.04322 83 2S 0.00000 0.09015 0.00000 -0.60972 -0.71861 84 2PX 0.02394 0.00000 0.10990 0.00000 0.00000 85 2PY 0.00000 0.02840 0.00000 -0.00603 0.01559 86 2PZ 0.00000 0.03476 0.00000 0.13077 -0.02070 87 3S 0.00000 -0.23625 0.00000 2.77385 2.81911 88 3PX -0.04179 0.00000 -0.23034 0.00000 0.00000 89 3PY 0.00000 -0.08755 0.00000 -0.08691 -0.10319 90 3PZ 0.00000 0.00731 0.00000 0.67607 0.74961 91 4XX 0.00000 0.33460 0.00000 0.13257 -0.06042 92 4YY 0.00000 -0.26019 0.00000 -0.21984 -0.06396 93 4ZZ 0.00000 0.01078 0.00000 -0.27262 -0.29076 94 4XY 0.62826 0.00000 -0.07420 0.00000 0.00000 95 4XZ 0.05824 0.00000 -0.25477 0.00000 0.00000 96 4YZ 0.00000 -0.16017 0.00000 -0.12449 -0.11452 97 10 H 1S 0.00000 0.13165 0.00000 0.14054 0.00000 98 2S 0.00000 -0.09820 0.00000 0.49698 0.00000 99 11 O 1S 0.00000 0.00681 0.00000 -0.04888 0.04322 100 2S 0.00000 0.09015 0.00000 -0.60972 0.71861 101 2PX 0.02394 0.00000 0.10990 0.00000 0.00000 102 2PY 0.00000 -0.02840 0.00000 0.00603 0.01559 103 2PZ 0.00000 0.03476 0.00000 0.13077 0.02070 104 3S 0.00000 -0.23625 0.00000 2.77385 -2.81911 105 3PX -0.04179 0.00000 -0.23034 0.00000 0.00000 106 3PY 0.00000 0.08755 0.00000 0.08691 -0.10319 107 3PZ 0.00000 0.00731 0.00000 0.67607 -0.74961 108 4XX 0.00000 0.33460 0.00000 0.13257 0.06042 109 4YY 0.00000 -0.26019 0.00000 -0.21984 0.06396 110 4ZZ 0.00000 0.01078 0.00000 -0.27262 0.29076 111 4XY -0.62826 0.00000 0.07420 0.00000 0.00000 112 4XZ 0.05824 0.00000 -0.25477 0.00000 0.00000 113 4YZ 0.00000 0.16017 0.00000 0.12449 -0.11452 114 12 H 1S 0.00000 -0.13376 0.00000 -0.08759 0.17354 115 2S 0.00000 -0.00116 0.00000 -0.20405 0.07538 116 13 H 1S 0.02381 -0.21206 0.07129 -0.02487 0.08549 117 2S 0.09769 -0.13116 0.14366 0.09206 -0.09074 118 14 H 1S -0.02381 -0.21206 -0.07129 -0.02487 0.08549 119 2S -0.09769 -0.13116 -0.14366 0.09206 -0.09074 91 92 93 94 95 (B2)--V (A2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 2.15749 2.17095 2.18694 2.31223 2.31263 1 1 C 1S -0.00773 0.00000 0.00187 0.00000 -0.00407 2 2S 0.22584 0.00000 -0.06676 0.00000 0.01561 3 2PX 0.00000 0.01210 0.00000 0.09003 0.00000 4 2PY 0.07022 0.00000 0.00121 0.00000 0.07441 5 2PZ -0.08888 0.00000 0.02571 0.00000 0.00753 6 3S 0.01699 0.00000 0.16033 0.00000 0.55882 7 3PX 0.00000 0.38447 0.00000 0.27968 0.00000 8 3PY 0.04497 0.00000 0.08097 0.00000 0.21100 9 3PZ 0.25391 0.00000 -0.09376 0.00000 0.06919 10 4XX 0.11307 0.00000 -0.03519 0.00000 0.36883 11 4YY 0.03470 0.00000 0.11252 0.00000 -0.28557 12 4ZZ -0.18784 0.00000 -0.06986 0.00000 -0.08817 13 4XY 0.00000 0.45237 0.00000 0.15917 0.00000 14 4XZ 0.00000 0.11125 0.00000 0.59797 0.00000 15 4YZ 0.25996 0.00000 -0.12441 0.00000 -0.10954 16 2 C 1S -0.01830 0.00000 0.00398 0.00000 0.01465 17 2S 0.20567 0.00000 0.03985 0.00000 0.20059 18 2PX 0.00000 -0.09046 0.00000 0.01480 0.00000 19 2PY -0.02996 0.00000 0.07791 0.00000 0.08206 20 2PZ 0.11803 0.00000 -0.01767 0.00000 0.20362 21 3S 0.21096 0.00000 -0.52444 0.00000 0.78915 22 3PX 0.00000 -0.38718 0.00000 0.06050 0.00000 23 3PY -0.31459 0.00000 -0.16717 0.00000 0.89904 24 3PZ -1.25793 0.00000 -0.16294 0.00000 -0.79522 25 4XX 0.02798 0.00000 -0.23336 0.00000 0.26558 26 4YY -0.21812 0.00000 0.15009 0.00000 0.23228 27 4ZZ 0.19006 0.00000 0.01835 0.00000 -0.40347 28 4XY 0.00000 0.19964 0.00000 0.35256 0.00000 29 4XZ 0.00000 -0.16502 0.00000 -0.00334 0.00000 30 4YZ 0.13540 0.00000 0.00501 0.00000 -0.05918 31 3 C 1S 0.00000 0.00000 -0.01444 0.00000 0.02125 32 2S 0.00000 0.00000 -0.57575 0.00000 0.12734 33 2PX 0.00000 0.00000 0.00000 -0.01153 0.00000 34 2PY -0.01010 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.27782 0.00000 0.06473 36 3S 0.00000 0.00000 1.27742 0.00000 -1.08128 37 3PX 0.00000 0.00000 0.00000 -0.25046 0.00000 38 3PY -0.62246 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.42002 0.00000 1.87334 40 4XX 0.00000 0.00000 -0.39449 0.00000 -0.08099 41 4YY 0.00000 0.00000 0.00517 0.00000 -0.37055 42 4ZZ 0.00000 0.00000 0.40135 0.00000 0.44485 43 4XY 0.00000 -0.42489 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.39854 0.00000 45 4YZ -0.27414 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01830 0.00000 0.00398 0.00000 0.01465 47 2S -0.20567 0.00000 0.03985 0.00000 0.20059 48 2PX 0.00000 0.09046 0.00000 0.01480 0.00000 49 2PY -0.02996 0.00000 -0.07791 0.00000 -0.08206 50 2PZ -0.11803 0.00000 -0.01767 0.00000 0.20362 51 3S -0.21096 0.00000 -0.52444 0.00000 0.78915 52 3PX 0.00000 0.38718 0.00000 0.06050 0.00000 53 3PY -0.31459 0.00000 0.16717 0.00000 -0.89904 54 3PZ 1.25793 0.00000 -0.16294 0.00000 -0.79522 55 4XX -0.02798 0.00000 -0.23336 0.00000 0.26558 56 4YY 0.21812 0.00000 0.15009 0.00000 0.23228 57 4ZZ -0.19006 0.00000 0.01835 0.00000 -0.40347 58 4XY 0.00000 0.19964 0.00000 -0.35256 0.00000 59 4XZ 0.00000 0.16502 0.00000 -0.00334 0.00000 60 4YZ 0.13540 0.00000 -0.00501 0.00000 0.05918 61 5 C 1S 0.00773 0.00000 0.00187 0.00000 -0.00407 62 2S -0.22584 0.00000 -0.06676 0.00000 0.01561 63 2PX 0.00000 -0.01210 0.00000 0.09003 0.00000 64 2PY 0.07022 0.00000 -0.00121 0.00000 -0.07441 65 2PZ 0.08888 0.00000 0.02571 0.00000 0.00753 66 3S -0.01699 0.00000 0.16033 0.00000 0.55882 67 3PX 0.00000 -0.38447 0.00000 0.27968 0.00000 68 3PY 0.04497 0.00000 -0.08097 0.00000 -0.21100 69 3PZ -0.25391 0.00000 -0.09376 0.00000 0.06919 70 4XX -0.11307 0.00000 -0.03519 0.00000 0.36883 71 4YY -0.03470 0.00000 0.11252 0.00000 -0.28557 72 4ZZ 0.18784 0.00000 -0.06986 0.00000 -0.08817 73 4XY 0.00000 0.45237 0.00000 -0.15917 0.00000 74 4XZ 0.00000 -0.11125 0.00000 0.59797 0.00000 75 4YZ 0.25996 0.00000 0.12441 0.00000 0.10954 76 6 H 1S 0.09246 0.00000 0.01279 0.00000 0.24162 77 2S -0.06337 0.00000 -0.02470 0.00000 -0.03322 78 7 H 1S 0.03535 -0.15560 0.04135 0.39023 -0.17677 79 2S 0.01210 -0.07312 -0.01462 -0.04539 -0.01913 80 8 H 1S 0.03535 0.15560 0.04135 -0.39023 -0.17677 81 2S 0.01210 0.07312 -0.01462 0.04539 -0.01913 82 9 O 1S -0.02689 0.00000 -0.00020 0.00000 0.00522 83 2S -0.22272 0.00000 0.09267 0.00000 0.38198 84 2PX 0.00000 0.09186 0.00000 0.00662 0.00000 85 2PY -0.03235 0.00000 -0.06004 0.00000 -0.13232 86 2PZ 0.11649 0.00000 0.00811 0.00000 0.24297 87 3S 1.34481 0.00000 -0.17112 0.00000 -0.89158 88 3PX 0.00000 -0.20538 0.00000 -0.01030 0.00000 89 3PY -0.06387 0.00000 0.09717 0.00000 0.31945 90 3PZ 0.30490 0.00000 -0.04999 0.00000 -0.25194 91 4XX 0.44571 0.00000 0.40111 0.00000 -0.07217 92 4YY -0.45657 0.00000 -0.52372 0.00000 0.18898 93 4ZZ -0.13103 0.00000 0.13966 0.00000 0.10927 94 4XY 0.00000 -0.15662 0.00000 0.16561 0.00000 95 4XZ 0.00000 -0.38807 0.00000 0.07729 0.00000 96 4YZ -0.12432 0.00000 0.14359 0.00000 0.16380 97 10 H 1S 0.00000 0.00000 -0.35199 0.00000 -0.57621 98 2S 0.00000 0.00000 0.15274 0.00000 -0.62054 99 11 O 1S 0.02689 0.00000 -0.00020 0.00000 0.00522 100 2S 0.22272 0.00000 0.09267 0.00000 0.38198 101 2PX 0.00000 -0.09186 0.00000 0.00662 0.00000 102 2PY -0.03235 0.00000 0.06004 0.00000 0.13232 103 2PZ -0.11649 0.00000 0.00811 0.00000 0.24297 104 3S -1.34481 0.00000 -0.17112 0.00000 -0.89158 105 3PX 0.00000 0.20538 0.00000 -0.01030 0.00000 106 3PY -0.06387 0.00000 -0.09717 0.00000 -0.31945 107 3PZ -0.30490 0.00000 -0.04999 0.00000 -0.25194 108 4XX -0.44571 0.00000 0.40111 0.00000 -0.07217 109 4YY 0.45657 0.00000 -0.52372 0.00000 0.18898 110 4ZZ 0.13103 0.00000 0.13966 0.00000 0.10927 111 4XY 0.00000 -0.15662 0.00000 -0.16561 0.00000 112 4XZ 0.00000 0.38807 0.00000 0.07729 0.00000 113 4YZ -0.12432 0.00000 -0.14359 0.00000 -0.16380 114 12 H 1S -0.09246 0.00000 0.01279 0.00000 0.24162 115 2S 0.06337 0.00000 -0.02470 0.00000 -0.03322 116 13 H 1S -0.03535 -0.15560 0.04135 -0.39023 -0.17677 117 2S -0.01210 -0.07312 -0.01462 0.04539 -0.01913 118 14 H 1S -0.03535 0.15560 0.04135 0.39023 -0.17677 119 2S -0.01210 0.07312 -0.01462 -0.04539 -0.01913 96 97 98 99 100 (B2)--V (A2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 2.33622 2.36165 2.42446 2.51469 2.54654 1 1 C 1S -0.00814 0.00000 0.00204 0.04094 0.00000 2 2S -0.09824 0.00000 -0.02189 0.29435 0.00000 3 2PX 0.00000 0.07042 0.00000 0.00000 0.03205 4 2PY -0.06337 0.00000 0.00245 -0.08517 0.00000 5 2PZ -0.07067 0.00000 0.05960 0.09059 0.00000 6 3S 0.39531 0.00000 -0.36640 -1.82509 0.00000 7 3PX 0.00000 0.29736 0.00000 0.00000 0.10396 8 3PY -0.06866 0.00000 0.26792 -0.65992 0.00000 9 3PZ -0.46195 0.00000 0.49928 0.70505 0.00000 10 4XX -0.57673 0.00000 0.49391 0.30242 0.00000 11 4YY 0.45559 0.00000 -0.38871 -0.19163 0.00000 12 4ZZ 0.12263 0.00000 -0.10031 -0.09107 0.00000 13 4XY 0.00000 0.08032 0.00000 0.00000 -0.15284 14 4XZ 0.00000 0.62093 0.00000 0.00000 0.48334 15 4YZ 0.25133 0.00000 -0.37387 0.49707 0.00000 16 2 C 1S -0.02614 0.00000 0.00076 -0.03691 0.00000 17 2S -0.22534 0.00000 -0.01563 0.00929 0.00000 18 2PX 0.00000 0.13294 0.00000 0.00000 -0.07288 19 2PY 0.00348 0.00000 -0.09479 -0.24728 0.00000 20 2PZ -0.07148 0.00000 -0.12464 0.09362 0.00000 21 3S 0.78075 0.00000 -1.15545 -0.40221 0.00000 22 3PX 0.00000 0.02761 0.00000 0.00000 -0.15762 23 3PY 0.90038 0.00000 -1.08442 -2.21834 0.00000 24 3PZ 0.13999 0.00000 0.28729 0.58106 0.00000 25 4XX -0.28892 0.00000 -0.19439 -0.21347 0.00000 26 4YY -0.03906 0.00000 0.02794 -0.13058 0.00000 27 4ZZ 0.28612 0.00000 0.07422 0.21088 0.00000 28 4XY 0.00000 0.20692 0.00000 0.00000 -0.42462 29 4XZ 0.00000 -0.07822 0.00000 0.00000 0.28086 30 4YZ 0.10738 0.00000 0.06596 -0.19333 0.00000 31 3 C 1S 0.00000 0.00000 -0.02216 -0.07297 0.00000 32 2S 0.00000 0.00000 -0.45560 -0.48144 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.13587 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.01995 -0.06095 0.00000 36 3S 0.00000 0.00000 2.33166 3.62759 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.82236 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -1.57234 -1.70844 0.00000 40 4XX 0.00000 0.00000 -0.04543 -0.59713 0.00000 41 4YY 0.00000 0.00000 0.43191 0.09953 0.00000 42 4ZZ 0.00000 0.00000 -0.35852 0.53701 0.00000 43 4XY 0.00000 0.49578 0.00000 0.00000 -0.41762 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.04139 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.02614 0.00000 0.00076 -0.03691 0.00000 47 2S 0.22534 0.00000 -0.01563 0.00929 0.00000 48 2PX 0.00000 -0.13294 0.00000 0.00000 0.07288 49 2PY 0.00348 0.00000 0.09479 0.24728 0.00000 50 2PZ 0.07148 0.00000 -0.12464 0.09362 0.00000 51 3S -0.78075 0.00000 -1.15545 -0.40221 0.00000 52 3PX 0.00000 -0.02761 0.00000 0.00000 0.15762 53 3PY 0.90038 0.00000 1.08442 2.21834 0.00000 54 3PZ -0.13999 0.00000 0.28729 0.58106 0.00000 55 4XX 0.28892 0.00000 -0.19439 -0.21347 0.00000 56 4YY 0.03906 0.00000 0.02794 -0.13058 0.00000 57 4ZZ -0.28612 0.00000 0.07422 0.21088 0.00000 58 4XY 0.00000 0.20692 0.00000 0.00000 -0.42462 59 4XZ 0.00000 0.07822 0.00000 0.00000 -0.28086 60 4YZ 0.10738 0.00000 -0.06596 0.19333 0.00000 61 5 C 1S 0.00814 0.00000 0.00204 0.04094 0.00000 62 2S 0.09824 0.00000 -0.02189 0.29435 0.00000 63 2PX 0.00000 -0.07042 0.00000 0.00000 -0.03205 64 2PY -0.06337 0.00000 -0.00245 0.08517 0.00000 65 2PZ 0.07067 0.00000 0.05960 0.09059 0.00000 66 3S -0.39531 0.00000 -0.36640 -1.82509 0.00000 67 3PX 0.00000 -0.29736 0.00000 0.00000 -0.10396 68 3PY -0.06866 0.00000 -0.26792 0.65992 0.00000 69 3PZ 0.46195 0.00000 0.49928 0.70505 0.00000 70 4XX 0.57673 0.00000 0.49391 0.30242 0.00000 71 4YY -0.45559 0.00000 -0.38871 -0.19163 0.00000 72 4ZZ -0.12263 0.00000 -0.10031 -0.09107 0.00000 73 4XY 0.00000 0.08032 0.00000 0.00000 -0.15284 74 4XZ 0.00000 -0.62093 0.00000 0.00000 -0.48334 75 4YZ 0.25133 0.00000 0.37387 -0.49707 0.00000 76 6 H 1S 0.47332 0.00000 0.49728 -0.03854 0.00000 77 2S -0.02290 0.00000 0.06278 0.07557 0.00000 78 7 H 1S -0.23103 -0.38545 -0.23262 -0.00190 -0.24478 79 2S -0.00086 0.02127 0.00066 0.01276 0.06954 80 8 H 1S -0.23103 0.38545 -0.23262 -0.00190 0.24478 81 2S -0.00086 -0.02127 0.00066 0.01276 -0.06954 82 9 O 1S -0.00063 0.00000 0.00314 -0.00275 0.00000 83 2S 0.08771 0.00000 -0.23648 -0.18787 0.00000 84 2PX 0.00000 -0.03114 0.00000 0.00000 0.03083 85 2PY -0.02567 0.00000 0.03289 0.12314 0.00000 86 2PZ 0.16523 0.00000 -0.09302 -0.06117 0.00000 87 3S -0.02758 0.00000 0.51682 0.38046 0.00000 88 3PX 0.00000 0.09369 0.00000 0.00000 -0.15830 89 3PY -0.14505 0.00000 -0.21998 -0.53557 0.00000 90 3PZ -0.05289 0.00000 0.14975 0.03012 0.00000 91 4XX -0.03976 0.00000 0.08996 -0.04245 0.00000 92 4YY 0.22593 0.00000 -0.00158 0.07389 0.00000 93 4ZZ -0.07765 0.00000 -0.13049 -0.11512 0.00000 94 4XY 0.00000 -0.15885 0.00000 0.00000 0.27823 95 4XZ 0.00000 0.21495 0.00000 0.00000 -0.24605 96 4YZ -0.11955 0.00000 -0.16629 -0.24928 0.00000 97 10 H 1S 0.00000 0.00000 0.43606 -0.33237 0.00000 98 2S 0.00000 0.00000 0.10358 0.52472 0.00000 99 11 O 1S 0.00063 0.00000 0.00314 -0.00275 0.00000 100 2S -0.08771 0.00000 -0.23648 -0.18787 0.00000 101 2PX 0.00000 0.03114 0.00000 0.00000 -0.03083 102 2PY -0.02567 0.00000 -0.03289 -0.12314 0.00000 103 2PZ -0.16523 0.00000 -0.09302 -0.06117 0.00000 104 3S 0.02758 0.00000 0.51682 0.38046 0.00000 105 3PX 0.00000 -0.09369 0.00000 0.00000 0.15830 106 3PY -0.14505 0.00000 0.21998 0.53557 0.00000 107 3PZ 0.05289 0.00000 0.14975 0.03012 0.00000 108 4XX 0.03976 0.00000 0.08996 -0.04245 0.00000 109 4YY -0.22593 0.00000 -0.00158 0.07389 0.00000 110 4ZZ 0.07765 0.00000 -0.13049 -0.11512 0.00000 111 4XY 0.00000 -0.15885 0.00000 0.00000 0.27823 112 4XZ 0.00000 -0.21495 0.00000 0.00000 0.24605 113 4YZ -0.11955 0.00000 0.16629 0.24928 0.00000 114 12 H 1S -0.47332 0.00000 0.49728 -0.03854 0.00000 115 2S 0.02290 0.00000 0.06278 0.07557 0.00000 116 13 H 1S 0.23103 -0.38545 -0.23262 -0.00190 -0.24478 117 2S 0.00086 0.02127 0.00066 0.01276 0.06954 118 14 H 1S 0.23103 0.38545 -0.23262 -0.00190 0.24478 119 2S 0.00086 -0.02127 0.00066 0.01276 -0.06954 101 102 103 104 105 (B1)--V (B2)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 2.56673 2.57586 2.62001 2.75694 2.83486 1 1 C 1S 0.00000 0.02946 -0.05722 0.00000 -0.04183 2 2S 0.00000 0.11037 -0.34464 0.00000 0.03243 3 2PX 0.03020 0.00000 0.00000 -0.01177 0.00000 4 2PY 0.00000 -0.09872 0.08162 0.00000 0.13005 5 2PZ 0.00000 0.07466 -0.11093 0.00000 -0.09958 6 3S 0.00000 -1.06784 2.09784 0.00000 0.71914 7 3PX 0.12510 0.00000 0.00000 0.00281 0.00000 8 3PY 0.00000 -0.29327 0.85353 0.00000 0.31136 9 3PZ 0.00000 0.47173 -0.56635 0.00000 -0.19036 10 4XX 0.00000 0.39816 -0.09864 0.00000 -0.15815 11 4YY 0.00000 -0.36828 -0.12813 0.00000 -0.08416 12 4ZZ 0.00000 0.01671 0.17115 0.00000 0.08872 13 4XY -0.14806 0.00000 0.00000 -0.09273 0.00000 14 4XZ 0.53195 0.00000 0.00000 -0.01534 0.00000 15 4YZ 0.00000 0.14657 -0.54575 0.00000 -0.35577 16 2 C 1S 0.00000 -0.08832 0.00661 0.00000 0.07752 17 2S 0.00000 -0.26794 -0.03226 0.00000 0.11103 18 2PX 0.01254 0.00000 0.00000 -0.15256 0.00000 19 2PY 0.00000 -0.02853 0.24885 0.00000 -0.07884 20 2PZ 0.00000 0.07231 -0.04120 0.00000 -0.08626 21 3S 0.00000 2.10389 0.28235 0.00000 -2.94138 22 3PX -0.10598 0.00000 0.00000 -0.22545 0.00000 23 3PY 0.00000 0.05523 2.45263 0.00000 -0.69919 24 3PZ 0.00000 0.81130 -0.14439 0.00000 -0.19331 25 4XX 0.00000 -0.73691 0.00869 0.00000 0.56047 26 4YY 0.00000 0.22541 -0.07092 0.00000 -0.71290 27 4ZZ 0.00000 0.31738 0.17137 0.00000 0.29788 28 4XY -0.51532 0.00000 0.00000 0.10779 0.00000 29 4XZ 0.06845 0.00000 0.00000 0.65976 0.00000 30 4YZ 0.00000 0.14319 0.25849 0.00000 0.01349 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08746 32 2S 0.00000 0.00000 0.00000 0.00000 -0.19894 33 2PX 0.09368 0.00000 0.00000 -0.08921 0.00000 34 2PY 0.00000 0.37553 0.14832 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.21033 36 3S 0.00000 0.00000 0.00000 0.00000 3.42349 37 3PX 0.15862 0.00000 0.00000 0.13036 0.00000 38 3PY 0.00000 1.17701 2.18619 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -1.33383 40 4XX 0.00000 0.00000 0.00000 0.00000 -0.60582 41 4YY 0.00000 0.00000 0.00000 0.00000 0.33154 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.33607 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.44217 0.00000 0.00000 -0.04921 0.00000 45 4YZ 0.00000 -0.09603 -0.59287 0.00000 0.00000 46 4 C 1S 0.00000 0.08832 -0.00661 0.00000 0.07752 47 2S 0.00000 0.26794 0.03226 0.00000 0.11103 48 2PX 0.01254 0.00000 0.00000 -0.15256 0.00000 49 2PY 0.00000 -0.02853 0.24885 0.00000 0.07884 50 2PZ 0.00000 -0.07231 0.04120 0.00000 -0.08626 51 3S 0.00000 -2.10389 -0.28235 0.00000 -2.94138 52 3PX -0.10598 0.00000 0.00000 -0.22545 0.00000 53 3PY 0.00000 0.05523 2.45263 0.00000 0.69919 54 3PZ 0.00000 -0.81130 0.14439 0.00000 -0.19331 55 4XX 0.00000 0.73691 -0.00869 0.00000 0.56047 56 4YY 0.00000 -0.22541 0.07092 0.00000 -0.71290 57 4ZZ 0.00000 -0.31738 -0.17137 0.00000 0.29788 58 4XY 0.51532 0.00000 0.00000 -0.10779 0.00000 59 4XZ 0.06845 0.00000 0.00000 0.65976 0.00000 60 4YZ 0.00000 0.14319 0.25849 0.00000 -0.01349 61 5 C 1S 0.00000 -0.02946 0.05722 0.00000 -0.04183 62 2S 0.00000 -0.11037 0.34464 0.00000 0.03243 63 2PX 0.03020 0.00000 0.00000 -0.01177 0.00000 64 2PY 0.00000 -0.09872 0.08162 0.00000 -0.13005 65 2PZ 0.00000 -0.07466 0.11093 0.00000 -0.09958 66 3S 0.00000 1.06784 -2.09784 0.00000 0.71914 67 3PX 0.12510 0.00000 0.00000 0.00281 0.00000 68 3PY 0.00000 -0.29327 0.85353 0.00000 -0.31136 69 3PZ 0.00000 -0.47173 0.56635 0.00000 -0.19036 70 4XX 0.00000 -0.39816 0.09864 0.00000 -0.15815 71 4YY 0.00000 0.36828 0.12813 0.00000 -0.08416 72 4ZZ 0.00000 -0.01671 -0.17115 0.00000 0.08872 73 4XY 0.14806 0.00000 0.00000 0.09273 0.00000 74 4XZ 0.53195 0.00000 0.00000 -0.01534 0.00000 75 4YZ 0.00000 0.14657 -0.54575 0.00000 0.35577 76 6 H 1S 0.00000 -0.19369 -0.19492 0.00000 0.10605 77 2S 0.00000 -0.09146 0.05177 0.00000 -0.12082 78 7 H 1S 0.26979 0.11827 0.15427 -0.02083 -0.02850 79 2S -0.05868 -0.03550 0.01642 -0.00001 -0.00263 80 8 H 1S -0.26979 0.11827 0.15427 0.02083 -0.02850 81 2S 0.05868 -0.03550 0.01642 0.00001 -0.00263 82 9 O 1S 0.00000 -0.00733 -0.00172 0.00000 -0.01499 83 2S 0.00000 0.27317 0.17940 0.00000 -0.26418 84 2PX -0.01007 0.00000 0.00000 -0.01474 0.00000 85 2PY 0.00000 -0.01915 0.08007 0.00000 0.04313 86 2PZ 0.00000 0.22318 0.13388 0.00000 -0.10550 87 3S 0.00000 -0.26830 -0.34962 0.00000 0.84730 88 3PX 0.02156 0.00000 0.00000 0.32633 0.00000 89 3PY 0.00000 0.01140 -0.56964 0.00000 -0.11867 90 3PZ 0.00000 -0.12544 -0.23306 0.00000 0.32760 91 4XX 0.00000 -0.03304 0.03413 0.00000 -0.14676 92 4YY 0.00000 0.11292 0.14883 0.00000 -0.06213 93 4ZZ 0.00000 0.00481 -0.11704 0.00000 0.03144 94 4XY -0.20677 0.00000 0.00000 -0.16705 0.00000 95 4XZ -0.07566 0.00000 0.00000 0.68617 0.00000 96 4YZ 0.00000 0.12890 -0.41370 0.00000 0.12947 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.17845 98 2S 0.00000 0.00000 0.00000 0.00000 0.22293 99 11 O 1S 0.00000 0.00733 0.00172 0.00000 -0.01499 100 2S 0.00000 -0.27317 -0.17940 0.00000 -0.26418 101 2PX -0.01007 0.00000 0.00000 -0.01474 0.00000 102 2PY 0.00000 -0.01915 0.08007 0.00000 -0.04313 103 2PZ 0.00000 -0.22318 -0.13388 0.00000 -0.10550 104 3S 0.00000 0.26830 0.34962 0.00000 0.84730 105 3PX 0.02156 0.00000 0.00000 0.32633 0.00000 106 3PY 0.00000 0.01140 -0.56964 0.00000 0.11867 107 3PZ 0.00000 0.12544 0.23306 0.00000 0.32760 108 4XX 0.00000 0.03304 -0.03413 0.00000 -0.14676 109 4YY 0.00000 -0.11292 -0.14883 0.00000 -0.06213 110 4ZZ 0.00000 -0.00481 0.11704 0.00000 0.03144 111 4XY 0.20677 0.00000 0.00000 0.16705 0.00000 112 4XZ -0.07566 0.00000 0.00000 0.68617 0.00000 113 4YZ 0.00000 0.12890 -0.41370 0.00000 -0.12947 114 12 H 1S 0.00000 0.19369 0.19492 0.00000 0.10605 115 2S 0.00000 0.09146 -0.05177 0.00000 -0.12082 116 13 H 1S -0.26979 -0.11827 -0.15427 0.02083 -0.02850 117 2S 0.05868 0.03550 -0.01642 0.00001 -0.00263 118 14 H 1S 0.26979 -0.11827 -0.15427 -0.02083 -0.02850 119 2S -0.05868 0.03550 -0.01642 -0.00001 -0.00263 106 107 108 109 110 (A1)--V (A2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.91087 2.92985 2.95109 3.13689 3.15789 1 1 C 1S -0.01507 0.00000 0.02591 -0.01148 -0.00255 2 2S -0.04275 0.00000 -0.18205 0.14025 -0.03194 3 2PX 0.00000 -0.01268 0.00000 0.00000 0.00000 4 2PY 0.05176 0.00000 -0.13979 0.02797 0.04361 5 2PZ -0.00524 0.00000 0.09082 -0.02559 -0.00708 6 3S 0.04182 0.00000 -0.05908 -0.36081 0.21503 7 3PX 0.00000 -0.00892 0.00000 0.00000 0.00000 8 3PY 0.25415 0.00000 -0.02925 -0.05484 0.12495 9 3PZ 0.20332 0.00000 0.13682 0.06007 0.04353 10 4XX -0.15188 0.00000 0.18041 -0.08393 -0.01969 11 4YY 0.38803 0.00000 -0.00429 0.08045 0.06611 12 4ZZ -0.26418 0.00000 -0.04005 -0.11402 -0.01365 13 4XY 0.00000 -0.05303 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.06511 0.00000 0.00000 0.00000 15 4YZ -0.02550 0.00000 0.35093 -0.08909 -0.03693 16 2 C 1S 0.07926 0.00000 -0.01947 -0.01079 0.00802 17 2S 0.34159 0.00000 0.16979 -0.77177 0.90326 18 2PX 0.00000 -0.06965 0.00000 0.00000 0.00000 19 2PY -0.20717 0.00000 0.11890 0.19046 -0.18408 20 2PZ -0.28656 0.00000 0.04573 0.76193 -0.81929 21 3S -2.33944 0.00000 1.18701 -1.53721 0.68547 22 3PX 0.00000 -0.09512 0.00000 0.00000 0.00000 23 3PY -1.88240 0.00000 0.41898 -0.52761 -0.30511 24 3PZ -0.58708 0.00000 0.08258 0.96730 -1.20241 25 4XX 0.34552 0.00000 -0.15971 0.25085 -0.31297 26 4YY 0.10597 0.00000 0.39262 0.26102 -0.13797 27 4ZZ -0.31962 0.00000 -0.17808 -0.54128 0.40982 28 4XY 0.00000 0.35955 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.63512 0.00000 0.00000 0.00000 30 4YZ 0.14669 0.00000 -0.51558 0.13858 0.34620 31 3 C 1S -0.09257 0.00000 0.00000 -0.01965 0.00000 32 2S -0.63844 0.00000 0.00000 -0.27490 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00755 0.00000 0.17372 35 2PZ 0.07887 0.00000 0.00000 0.07342 0.00000 36 3S 5.22796 0.00000 0.00000 1.14472 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 1.01217 0.00000 -0.67236 39 3PZ -1.84933 0.00000 0.00000 -1.00172 0.00000 40 4XX -0.57206 0.00000 0.00000 -0.06141 0.00000 41 4YY 0.57998 0.00000 0.00000 -0.10167 0.00000 42 4ZZ -0.16511 0.00000 0.00000 0.11041 0.00000 43 4XY 0.00000 0.58411 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.69093 0.00000 -0.05134 46 4 C 1S 0.07926 0.00000 0.01947 -0.01079 -0.00802 47 2S 0.34159 0.00000 -0.16979 -0.77177 -0.90326 48 2PX 0.00000 0.06965 0.00000 0.00000 0.00000 49 2PY 0.20717 0.00000 0.11890 -0.19046 -0.18408 50 2PZ -0.28656 0.00000 -0.04573 0.76193 0.81929 51 3S -2.33944 0.00000 -1.18701 -1.53721 -0.68547 52 3PX 0.00000 0.09512 0.00000 0.00000 0.00000 53 3PY 1.88240 0.00000 0.41898 0.52761 -0.30511 54 3PZ -0.58708 0.00000 -0.08258 0.96730 1.20241 55 4XX 0.34552 0.00000 0.15971 0.25085 0.31297 56 4YY 0.10597 0.00000 -0.39262 0.26102 0.13797 57 4ZZ -0.31962 0.00000 0.17808 -0.54128 -0.40982 58 4XY 0.00000 0.35955 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.63512 0.00000 0.00000 0.00000 60 4YZ -0.14669 0.00000 -0.51558 -0.13858 0.34620 61 5 C 1S -0.01507 0.00000 -0.02591 -0.01148 0.00255 62 2S -0.04275 0.00000 0.18205 0.14025 0.03194 63 2PX 0.00000 0.01268 0.00000 0.00000 0.00000 64 2PY -0.05176 0.00000 -0.13979 -0.02797 0.04361 65 2PZ -0.00524 0.00000 -0.09082 -0.02559 0.00708 66 3S 0.04182 0.00000 0.05908 -0.36081 -0.21503 67 3PX 0.00000 0.00892 0.00000 0.00000 0.00000 68 3PY -0.25415 0.00000 -0.02925 0.05484 0.12495 69 3PZ 0.20332 0.00000 -0.13682 0.06007 -0.04353 70 4XX -0.15188 0.00000 -0.18041 -0.08393 0.01969 71 4YY 0.38803 0.00000 0.00429 0.08045 -0.06611 72 4ZZ -0.26418 0.00000 0.04005 -0.11402 0.01365 73 4XY 0.00000 -0.05303 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.06511 0.00000 0.00000 0.00000 75 4YZ 0.02550 0.00000 0.35093 0.08909 -0.03693 76 6 H 1S -0.08855 0.00000 0.09044 0.02159 0.00627 77 2S 0.10914 0.00000 -0.07785 0.05022 -0.00124 78 7 H 1S 0.06558 0.03573 0.05442 0.03644 -0.00937 79 2S -0.08252 -0.00253 0.00451 0.00323 0.03555 80 8 H 1S 0.06558 -0.03573 0.05442 0.03644 -0.00937 81 2S -0.08252 0.00253 0.00451 0.00323 0.03555 82 9 O 1S -0.00406 0.00000 0.00410 -0.01377 -0.01079 83 2S 0.38847 0.00000 -0.34141 -0.62930 -0.66749 84 2PX 0.00000 -0.01513 0.00000 0.00000 0.00000 85 2PY 0.01370 0.00000 0.07343 -0.01770 -0.04259 86 2PZ 0.15922 0.00000 -0.17921 0.13469 0.15343 87 3S -0.64830 0.00000 0.53836 2.15358 2.30550 88 3PX 0.00000 -0.24115 0.00000 0.00000 0.00000 89 3PY -0.36949 0.00000 -0.32359 -0.52436 -0.21892 90 3PZ -0.45311 0.00000 0.26020 1.14031 1.29823 91 4XX 0.17101 0.00000 -0.13898 -0.36146 -0.37220 92 4YY 0.22390 0.00000 0.14227 -0.20361 -0.35895 93 4ZZ -0.39138 0.00000 -0.05192 0.79883 1.03689 94 4XY 0.00000 0.06530 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.56410 0.00000 0.00000 0.00000 96 4YZ -0.27879 0.00000 -0.34839 -0.59291 -0.26358 97 10 H 1S 0.02016 0.00000 0.00000 -0.00061 0.00000 98 2S 0.17099 0.00000 0.00000 0.23777 0.00000 99 11 O 1S -0.00406 0.00000 -0.00410 -0.01377 0.01079 100 2S 0.38847 0.00000 0.34141 -0.62930 0.66749 101 2PX 0.00000 0.01513 0.00000 0.00000 0.00000 102 2PY -0.01370 0.00000 0.07343 0.01770 -0.04259 103 2PZ 0.15922 0.00000 0.17921 0.13469 -0.15343 104 3S -0.64830 0.00000 -0.53836 2.15358 -2.30550 105 3PX 0.00000 0.24115 0.00000 0.00000 0.00000 106 3PY 0.36949 0.00000 -0.32359 0.52436 -0.21892 107 3PZ -0.45311 0.00000 -0.26020 1.14031 -1.29823 108 4XX 0.17101 0.00000 0.13898 -0.36146 0.37220 109 4YY 0.22390 0.00000 -0.14227 -0.20361 0.35895 110 4ZZ -0.39138 0.00000 0.05192 0.79883 -1.03689 111 4XY 0.00000 0.06530 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.56410 0.00000 0.00000 0.00000 113 4YZ 0.27879 0.00000 -0.34839 0.59291 -0.26358 114 12 H 1S -0.08855 0.00000 -0.09044 0.02159 -0.00627 115 2S 0.10914 0.00000 0.07785 0.05022 0.00124 116 13 H 1S 0.06558 0.03573 -0.05442 0.03644 0.00937 117 2S -0.08252 -0.00253 -0.00451 0.00323 -0.03555 118 14 H 1S 0.06558 -0.03573 -0.05442 0.03644 0.00937 119 2S -0.08252 0.00253 -0.00451 0.00323 -0.03555 111 112 113 114 115 (B2)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.18722 3.44164 4.14985 4.20449 4.36769 1 1 C 1S -0.01982 -0.02580 0.05866 -0.11530 -0.30304 2 2S 0.03754 0.19032 -0.24724 0.59367 1.81786 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.04608 0.08427 -0.02434 0.03479 -0.02645 5 2PZ -0.01975 -0.06558 0.01625 -0.01381 0.00344 6 3S 0.04484 -0.19938 -0.49745 0.78932 1.19726 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.18313 -0.03719 -0.22309 0.19435 -0.20964 9 3PZ 0.02120 0.03321 -0.13208 0.13506 -0.01136 10 4XX -0.14260 -0.15533 0.24274 -0.46125 -1.16800 11 4YY 0.26185 0.00400 0.10449 -0.31574 -1.20455 12 4ZZ -0.20635 -0.02979 0.20946 -0.43434 -1.14007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.07780 -0.20216 0.04528 -0.04406 -0.00449 16 2 C 1S -0.01939 -0.05081 0.13678 -0.16655 -0.11157 17 2S 0.01264 0.50981 -1.22172 1.32470 0.45552 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.27591 0.12778 -0.05692 -0.04586 -0.04343 20 2PZ 0.23143 -0.19595 -0.05662 0.05526 0.07324 21 3S 0.49722 0.75412 -1.53289 1.07003 -0.98000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.13325 -0.12845 0.16504 -0.34688 0.03580 24 3PZ 0.15146 0.09794 1.49066 -1.63831 1.18859 25 4XX -0.06162 -0.35610 0.62548 -0.74698 -0.34382 26 4YY 0.59366 -0.12592 0.57990 -0.73303 -0.31039 27 4ZZ -0.57073 0.14845 0.71287 -0.81423 -0.43386 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.55064 0.84320 0.02553 -0.10558 -0.19165 31 3 C 1S 0.00000 0.08290 0.18248 0.00000 -0.02070 32 2S 0.00000 -0.43230 -1.24804 0.00000 0.14269 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.48342 0.00000 0.00000 -0.12813 0.00000 35 2PZ 0.00000 0.15719 0.03361 0.00000 -0.00716 36 3S 0.00000 -0.81333 -0.81485 0.00000 -0.32260 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.80933 0.00000 0.00000 -0.89398 0.00000 39 3PZ 0.00000 -0.06080 -0.83259 0.00000 -0.95541 40 4XX 0.00000 0.41501 0.75210 0.00000 -0.04974 41 4YY 0.00000 -0.76000 0.55857 0.00000 0.07890 42 4ZZ 0.00000 0.76181 0.73588 0.00000 -0.12169 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.75599 0.00000 0.00000 0.05150 0.00000 46 4 C 1S 0.01939 -0.05081 0.13678 0.16655 -0.11157 47 2S -0.01264 0.50981 -1.22172 -1.32470 0.45552 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.27591 -0.12778 0.05692 -0.04586 0.04343 50 2PZ -0.23143 -0.19595 -0.05662 -0.05526 0.07324 51 3S -0.49722 0.75412 -1.53289 -1.07003 -0.98000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.13325 0.12845 -0.16504 -0.34688 -0.03580 54 3PZ -0.15146 0.09794 1.49066 1.63831 1.18859 55 4XX 0.06162 -0.35610 0.62548 0.74698 -0.34382 56 4YY -0.59366 -0.12592 0.57990 0.73303 -0.31039 57 4ZZ 0.57073 0.14845 0.71287 0.81423 -0.43386 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.55064 -0.84320 -0.02553 -0.10558 0.19165 61 5 C 1S 0.01982 -0.02580 0.05866 0.11530 -0.30304 62 2S -0.03754 0.19032 -0.24724 -0.59367 1.81786 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.04608 -0.08427 0.02434 0.03479 0.02645 65 2PZ 0.01975 -0.06558 0.01625 0.01381 0.00344 66 3S -0.04484 -0.19938 -0.49745 -0.78932 1.19726 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.18313 0.03719 0.22309 0.19435 0.20964 69 3PZ -0.02120 0.03321 -0.13208 -0.13506 -0.01136 70 4XX 0.14260 -0.15533 0.24274 0.46125 -1.16800 71 4YY -0.26185 0.00400 0.10449 0.31574 -1.20455 72 4ZZ 0.20635 -0.02979 0.20946 0.43434 -1.14007 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.07780 0.20216 -0.04528 -0.04406 0.00449 76 6 H 1S 0.03287 0.05367 0.00604 -0.00583 0.09095 77 2S -0.13526 0.01164 -0.04753 0.04057 -0.36716 78 7 H 1S -0.04273 0.04911 -0.02812 -0.04847 0.07858 79 2S 0.02510 -0.02599 0.13278 0.20147 -0.29377 80 8 H 1S -0.04273 0.04911 -0.02812 -0.04847 0.07858 81 2S 0.02510 -0.02599 0.13278 0.20147 -0.29377 82 9 O 1S 0.00572 0.00092 -0.31027 -0.31002 -0.16470 83 2S -0.07982 0.02091 -0.33968 -0.33548 -0.20309 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.04996 0.01492 0.05103 0.04640 0.00853 86 2PZ -0.12602 -0.19149 -0.22285 -0.23262 0.01100 87 3S -0.05901 -0.37975 4.04420 4.05663 2.53066 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.20547 -0.12589 -0.22805 -0.19465 -0.18002 90 3PZ -0.02114 -0.34962 0.86028 0.83523 0.65410 91 4XX 0.03123 0.08119 -1.06426 -1.05197 -0.54575 92 4YY -0.08258 0.23102 -1.05233 -1.05776 -0.59267 93 4ZZ -0.00950 -0.51822 -0.95194 -0.98010 -0.34519 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.46716 -0.22481 -0.04837 -0.04318 -0.04722 97 10 H 1S 0.00000 -0.23823 0.02128 0.00000 0.16684 98 2S 0.00000 0.29526 0.48083 0.00000 0.37098 99 11 O 1S -0.00572 0.00092 -0.31027 0.31002 -0.16470 100 2S 0.07982 0.02091 -0.33968 0.33548 -0.20309 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.04996 -0.01492 -0.05103 0.04640 -0.00853 103 2PZ 0.12602 -0.19149 -0.22285 0.23262 0.01100 104 3S 0.05901 -0.37975 4.04420 -4.05663 2.53066 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.20547 0.12589 0.22805 -0.19465 0.18002 107 3PZ 0.02114 -0.34962 0.86028 -0.83523 0.65410 108 4XX -0.03123 0.08119 -1.06426 1.05197 -0.54575 109 4YY 0.08258 0.23102 -1.05233 1.05776 -0.59267 110 4ZZ 0.00950 -0.51822 -0.95194 0.98010 -0.34519 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.46716 0.22481 0.04837 -0.04318 0.04722 114 12 H 1S -0.03287 0.05367 0.00604 0.00583 0.09095 115 2S 0.13526 0.01164 -0.04753 -0.04057 -0.36716 116 13 H 1S 0.04273 0.04911 -0.02812 0.04847 0.07858 117 2S -0.02510 -0.02599 0.13278 -0.20147 -0.29377 118 14 H 1S 0.04273 0.04911 -0.02812 0.04847 0.07858 119 2S -0.02510 -0.02599 0.13278 -0.20147 -0.29377 116 117 118 119 (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 4.42013 4.45496 4.63353 4.81503 1 1 C 1S 0.31260 0.12294 -0.12750 -0.11025 2 2S -1.74284 -0.59464 0.74977 0.61388 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.05834 0.01900 -0.01803 -0.03063 5 2PZ 0.00620 -0.03375 0.06749 0.04064 6 3S -1.53071 -1.30507 1.24794 1.10365 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.07086 -0.34070 0.30802 0.28347 9 3PZ 0.11586 0.07236 0.02743 -0.00396 10 4XX 1.18354 0.45762 -0.45511 -0.37478 11 4YY 1.24084 0.42154 -0.51024 -0.47328 12 4ZZ 1.11862 0.49079 -0.61416 -0.49717 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00714 -0.05951 0.11465 0.08193 16 2 C 1S 0.07296 -0.11357 0.30586 0.27731 17 2S -0.09474 0.46503 -1.45115 -1.40598 18 2PX 0.00000 0.00000 0.00000 0.00000 19 2PY 0.02350 0.16475 -0.05133 0.09343 20 2PZ -0.06320 0.10304 -0.15617 -0.09025 21 3S -0.02681 -1.53242 -0.90638 -0.69789 22 3PX 0.00000 0.00000 0.00000 0.00000 23 3PY -0.96730 -0.63200 -0.64894 -0.20377 24 3PZ -1.53833 1.73599 -2.16682 -1.28101 25 4XX 0.18484 -0.34062 0.99241 0.89240 26 4YY 0.12483 -0.25565 1.19416 1.26161 27 4ZZ 0.17960 -0.40160 1.31079 1.35286 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.12011 0.18375 0.03965 0.24491 31 3 C 1S 0.00000 -0.37960 0.00000 -0.23982 32 2S 0.00000 2.12630 0.00000 1.52624 33 2PX 0.00000 0.00000 0.00000 0.00000 34 2PY 0.13654 0.00000 0.27670 0.00000 35 2PZ 0.00000 0.08578 0.00000 0.16953 36 3S 0.00000 1.80776 0.00000 2.20569 37 3PX 0.00000 0.00000 0.00000 0.00000 38 3PY -1.81580 0.00000 -1.76880 0.00000 39 3PZ 0.00000 -1.61778 0.00000 0.48856 40 4XX 0.00000 -1.42298 0.00000 -0.86938 41 4YY 0.00000 -1.54357 0.00000 -1.51760 42 4ZZ 0.00000 -1.33228 0.00000 -0.99397 43 4XY 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.04521 0.00000 -0.22143 0.00000 46 4 C 1S -0.07296 -0.11357 -0.30586 0.27731 47 2S 0.09474 0.46503 1.45115 -1.40598 48 2PX 0.00000 0.00000 0.00000 0.00000 49 2PY 0.02350 -0.16475 -0.05133 -0.09343 50 2PZ 0.06320 0.10304 0.15617 -0.09025 51 3S 0.02681 -1.53242 0.90638 -0.69789 52 3PX 0.00000 0.00000 0.00000 0.00000 53 3PY -0.96730 0.63200 -0.64894 0.20377 54 3PZ 1.53833 1.73599 2.16682 -1.28101 55 4XX -0.18484 -0.34062 -0.99241 0.89240 56 4YY -0.12483 -0.25565 -1.19416 1.26161 57 4ZZ -0.17960 -0.40160 -1.31079 1.35286 58 4XY 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.12011 -0.18375 0.03965 -0.24491 61 5 C 1S -0.31260 0.12294 0.12750 -0.11025 62 2S 1.74284 -0.59464 -0.74977 0.61388 63 2PX 0.00000 0.00000 0.00000 0.00000 64 2PY 0.05834 -0.01900 -0.01803 0.03063 65 2PZ -0.00620 -0.03375 -0.06749 0.04064 66 3S 1.53071 -1.30507 -1.24794 1.10365 67 3PX 0.00000 0.00000 0.00000 0.00000 68 3PY 0.07086 0.34070 0.30802 -0.28347 69 3PZ -0.11586 0.07236 -0.02743 -0.00396 70 4XX -1.18354 0.45762 0.45511 -0.37478 71 4YY -1.24084 0.42154 0.51024 -0.47328 72 4ZZ -1.11862 0.49079 0.61416 -0.49717 73 4XY 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00714 0.05951 0.11465 -0.08193 76 6 H 1S 0.08517 0.01837 0.00964 0.00570 77 2S -0.32510 0.05922 0.10388 -0.07043 78 7 H 1S 0.04857 -0.00438 -0.00505 -0.01433 79 2S -0.28901 0.14917 0.16371 -0.12842 80 8 H 1S 0.04857 -0.00438 -0.00505 -0.01433 81 2S -0.28901 0.14917 0.16371 -0.12842 82 9 O 1S -0.20115 -0.22767 -0.21834 0.10163 83 2S -0.25804 -0.36846 -0.39848 0.23391 84 2PX 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00609 0.01397 -0.01605 0.01680 86 2PZ -0.05189 -0.07213 0.03363 -0.12381 87 3S 2.99280 3.57072 3.62257 -1.94967 88 3PX 0.00000 0.00000 0.00000 0.00000 89 3PY -0.05602 -0.37201 -0.19669 0.15517 90 3PZ 0.73701 0.89204 1.11540 -0.73098 91 4XX -0.67353 -0.77021 -0.81558 0.43068 92 4YY -0.71996 -0.76032 -0.75668 0.35534 93 4ZZ -0.49084 -0.58054 -0.29771 -0.06899 94 4XY 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 96 4YZ -0.01929 -0.12802 -0.09982 0.05827 97 10 H 1S 0.00000 0.24031 0.00000 -0.03536 98 2S 0.00000 0.29799 0.00000 -0.54826 99 11 O 1S 0.20115 -0.22767 0.21834 0.10163 100 2S 0.25804 -0.36846 0.39848 0.23391 101 2PX 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00609 -0.01397 -0.01605 -0.01680 103 2PZ 0.05189 -0.07213 -0.03363 -0.12381 104 3S -2.99280 3.57072 -3.62257 -1.94967 105 3PX 0.00000 0.00000 0.00000 0.00000 106 3PY -0.05602 0.37201 -0.19669 -0.15517 107 3PZ -0.73701 0.89204 -1.11540 -0.73098 108 4XX 0.67353 -0.77021 0.81558 0.43068 109 4YY 0.71996 -0.76032 0.75668 0.35534 110 4ZZ 0.49084 -0.58054 0.29771 -0.06899 111 4XY 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.01929 0.12802 -0.09982 -0.05827 114 12 H 1S -0.08517 0.01837 -0.00964 0.00570 115 2S 0.32510 0.05922 -0.10388 -0.07043 116 13 H 1S -0.04857 -0.00438 0.00505 -0.01433 117 2S 0.28901 0.14917 -0.16371 -0.12842 118 14 H 1S -0.04857 -0.00438 0.00505 -0.01433 119 2S 0.28901 0.14917 -0.16371 -0.12842 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05251 2 2S -0.05573 0.30429 3 2PX 0.00000 0.00000 0.38376 4 2PY -0.00611 0.00713 0.00000 0.39907 5 2PZ 0.00847 -0.01168 0.00000 -0.00469 0.40204 6 3S -0.20725 0.32780 0.00000 0.14015 -0.14174 7 3PX 0.00000 0.00000 0.17137 0.00000 0.00000 8 3PY -0.00689 0.00702 0.00000 0.22303 -0.03071 9 3PZ 0.00984 -0.01435 0.00000 -0.04690 0.21912 10 4XX -0.01876 0.00057 0.00000 0.00197 0.01749 11 4YY -0.01749 -0.00265 0.00000 -0.00864 -0.01812 12 4ZZ -0.01802 -0.00147 0.00000 0.00139 0.00546 13 4XY 0.00000 0.00000 -0.00079 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02380 0.00000 0.00000 15 4YZ -0.00097 0.00258 0.00000 -0.01878 -0.00064 16 2 C 1S 0.01115 -0.02065 0.00000 -0.04788 0.04025 17 2S -0.02043 0.03496 0.00000 0.10559 -0.08397 18 2PX 0.00000 0.00000 0.02637 0.00000 0.00000 19 2PY 0.05280 -0.09981 0.00000 -0.18998 0.15559 20 2PZ -0.03839 0.07075 0.00000 0.15294 -0.11045 21 3S -0.00592 0.02173 0.00000 0.04573 -0.07596 22 3PX 0.00000 0.00000 -0.00757 0.00000 0.00000 23 3PY -0.01459 0.01413 0.00000 -0.00504 -0.05182 24 3PZ -0.00643 0.01509 0.00000 0.00902 -0.03300 25 4XX 0.00104 -0.00239 0.00000 -0.00249 0.00283 26 4YY -0.00250 0.00392 0.00000 -0.00742 -0.00612 27 4ZZ -0.00131 0.00161 0.00000 0.00363 0.00844 28 4XY 0.00000 0.00000 -0.00723 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00728 0.00000 0.00000 30 4YZ 0.00863 -0.01607 0.00000 -0.01676 0.01324 31 3 C 1S -0.00665 0.01318 0.00000 0.02114 -0.00892 32 2S 0.01273 -0.02625 0.00000 -0.04487 0.01502 33 2PX 0.00000 0.00000 -0.02850 0.00000 0.00000 34 2PY -0.02168 0.04467 0.00000 0.06406 -0.03887 35 2PZ -0.00189 0.00009 0.00000 0.01155 -0.02477 36 3S 0.03547 -0.06690 0.00000 -0.10966 0.09620 37 3PX 0.00000 0.00000 -0.02330 0.00000 0.00000 38 3PY -0.02200 0.03446 0.00000 0.02401 -0.05514 39 3PZ -0.00608 0.01007 0.00000 0.02757 -0.05409 40 4XX -0.00053 0.00086 0.00000 0.00070 -0.00053 41 4YY -0.00137 0.00280 0.00000 0.00875 -0.00309 42 4ZZ 0.00081 -0.00150 0.00000 -0.00418 0.00128 43 4XY 0.00000 0.00000 -0.00170 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00083 0.00000 0.00000 45 4YZ 0.00138 -0.00237 0.00000 -0.00505 0.00195 46 4 C 1S 0.00243 -0.00611 0.00000 -0.01030 0.00367 47 2S -0.00569 0.01257 0.00000 0.02173 -0.00800 48 2PX 0.00000 0.00000 -0.01271 0.00000 0.00000 49 2PY 0.00969 -0.01906 0.00000 -0.03454 0.01527 50 2PZ -0.00407 0.00901 0.00000 0.01483 -0.00497 51 3S -0.00953 0.02523 0.00000 0.06871 -0.02628 52 3PX 0.00000 0.00000 -0.01159 0.00000 0.00000 53 3PY 0.00110 -0.00708 0.00000 -0.01662 0.01318 54 3PZ 0.00170 -0.00157 0.00000 0.02258 0.01119 55 4XX 0.00002 -0.00038 0.00000 -0.00035 0.00027 56 4YY 0.00048 -0.00086 0.00000 -0.00239 0.00113 57 4ZZ 0.00004 -0.00041 0.00000 -0.00035 -0.00076 58 4XY 0.00000 0.00000 0.00162 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00160 0.00000 0.00000 60 4YZ 0.00056 -0.00137 0.00000 -0.00131 0.00154 61 5 C 1S -0.00132 0.00218 0.00000 0.00373 -0.00312 62 2S 0.00218 -0.00486 0.00000 -0.00657 0.00598 63 2PX 0.00000 0.00000 0.00237 0.00000 0.00000 64 2PY -0.00373 0.00657 0.00000 0.01194 -0.00960 65 2PZ -0.00312 0.00598 0.00000 0.00960 -0.00563 66 3S 0.00975 -0.01717 0.00000 -0.03891 0.01701 67 3PX 0.00000 0.00000 0.00497 0.00000 0.00000 68 3PY -0.00362 0.00583 0.00000 0.01570 -0.00521 69 3PZ -0.00376 0.00673 0.00000 0.01530 -0.00637 70 4XX -0.00006 -0.00011 0.00000 -0.00012 0.00015 71 4YY -0.00049 0.00081 0.00000 0.00133 -0.00103 72 4ZZ 0.00013 -0.00022 0.00000 -0.00056 0.00028 73 4XY 0.00000 0.00000 0.00051 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00037 0.00000 0.00000 75 4YZ 0.00008 0.00000 0.00000 -0.00025 0.00029 76 6 H 1S -0.00112 0.00153 0.00000 0.00390 -0.00358 77 2S -0.00472 0.00920 0.00000 0.01733 -0.01298 78 7 H 1S -0.00002 -0.00011 -0.00210 -0.00045 0.00096 79 2S -0.00102 0.00204 0.00044 0.00189 -0.00229 80 8 H 1S -0.00002 -0.00011 0.00210 -0.00045 0.00096 81 2S -0.00102 0.00204 -0.00044 0.00189 -0.00229 82 9 O 1S -0.00021 0.00089 0.00000 0.00018 -0.00030 83 2S 0.00061 -0.00236 0.00000 -0.00310 0.00045 84 2PX 0.00000 0.00000 0.01664 0.00000 0.00000 85 2PY -0.00411 0.01119 0.00000 0.00349 -0.00294 86 2PZ -0.00030 0.00176 0.00000 0.00008 -0.00454 87 3S 0.00272 -0.00547 0.00000 0.00663 0.00942 88 3PX 0.00000 0.00000 0.01579 0.00000 0.00000 89 3PY -0.00284 0.00866 0.00000 0.00281 -0.00262 90 3PZ 0.00090 -0.00057 0.00000 0.00067 0.00064 91 4XX 0.00005 -0.00036 0.00000 -0.00109 0.00026 92 4YY -0.00020 0.00015 0.00000 -0.00040 -0.00048 93 4ZZ 0.00021 -0.00038 0.00000 -0.00112 0.00039 94 4XY 0.00000 0.00000 0.00014 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00047 0.00000 0.00000 96 4YZ 0.00009 0.00005 0.00000 -0.00082 0.00003 97 10 H 1S 0.00518 -0.01301 0.00000 -0.02158 -0.00195 98 2S 0.00300 -0.00761 0.00000 -0.02317 0.01483 99 11 O 1S -0.00262 0.00549 0.00000 0.00206 -0.01054 100 2S 0.00716 -0.01430 0.00000 -0.00480 0.03174 101 2PX 0.00000 0.00000 -0.02353 0.00000 0.00000 102 2PY -0.03458 0.06328 0.00000 0.05441 -0.08357 103 2PZ 0.02262 -0.04258 0.00000 -0.05322 0.06164 104 3S 0.00032 -0.00291 0.00000 -0.00428 0.01515 105 3PX 0.00000 0.00000 -0.01806 0.00000 0.00000 106 3PY -0.02756 0.05240 0.00000 0.04996 -0.06917 107 3PZ 0.01414 -0.02693 0.00000 -0.03709 0.04036 108 4XX -0.00003 -0.00031 0.00000 0.00093 0.00190 109 4YY 0.00026 -0.00025 0.00000 -0.00188 0.00133 110 4ZZ 0.00054 -0.00088 0.00000 0.00177 -0.00030 111 4XY 0.00000 0.00000 -0.00074 0.00000 0.00000 112 4XZ 0.00000 0.00000 -0.00008 0.00000 0.00000 113 4YZ 0.00020 -0.00025 0.00000 -0.00265 0.00216 114 12 H 1S -0.05320 0.10320 0.00000 -0.22177 -0.14068 115 2S -0.00053 0.01251 0.00000 -0.23126 -0.09680 116 13 H 1S -0.05126 0.09989 0.21052 0.00831 0.15335 117 2S -0.00372 0.01944 0.20236 -0.00184 0.15481 118 14 H 1S -0.05126 0.09989 -0.21052 0.00831 0.15335 119 2S -0.00372 0.01944 -0.20236 -0.00184 0.15481 6 7 8 9 10 6 3S 0.53912 7 3PX 0.00000 0.07828 8 3PY 0.10884 0.00000 0.13520 9 3PZ -0.12443 0.00000 -0.04596 0.13155 10 4XX -0.00158 0.00000 0.00010 0.00882 0.00098 11 4YY 0.00016 0.00000 -0.00361 -0.00814 -0.00073 12 4ZZ -0.00376 0.00000 -0.00040 0.00306 0.00040 13 4XY 0.00000 -0.00033 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01033 0.00000 0.00000 0.00000 15 4YZ -0.00084 0.00000 -0.00954 0.00111 -0.00008 16 2 C 1S 0.00388 0.00000 -0.00573 0.01233 0.00213 17 2S 0.00231 0.00000 0.02268 -0.03021 -0.00453 18 2PX 0.00000 0.02104 0.00000 0.00000 0.00000 19 2PY -0.21016 0.00000 -0.11955 0.11679 0.00477 20 2PZ 0.14200 0.00000 0.11420 -0.06244 -0.00454 21 3S 0.01069 0.00000 -0.00107 -0.02966 -0.00388 22 3PX 0.00000 0.00297 0.00000 0.00000 0.00000 23 3PY 0.09403 0.00000 0.00777 -0.04162 -0.00136 24 3PZ 0.01423 0.00000 -0.00303 -0.01384 -0.00153 25 4XX -0.00003 0.00000 0.00057 0.00085 0.00017 26 4YY 0.00137 0.00000 -0.00264 -0.00166 -0.00031 27 4ZZ 0.00610 0.00000 0.00268 0.00215 0.00048 28 4XY 0.00000 -0.00418 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00143 0.00000 0.00000 0.00000 30 4YZ -0.04091 0.00000 -0.01226 0.01289 0.00015 31 3 C 1S 0.04081 0.00000 0.01509 -0.01362 0.00025 32 2S -0.07545 0.00000 -0.02983 0.02314 -0.00069 33 2PX 0.00000 -0.02710 0.00000 0.00000 0.00000 34 2PY 0.16168 0.00000 0.05254 -0.06351 0.00122 35 2PZ 0.02744 0.00000 0.02454 -0.02023 -0.00184 36 3S -0.22615 0.00000 -0.07994 0.08944 0.00200 37 3PX 0.00000 -0.02510 0.00000 0.00000 0.00000 38 3PY 0.11601 0.00000 0.01445 -0.05220 -0.00060 39 3PZ 0.06823 0.00000 0.03250 -0.03980 -0.00224 40 4XX 0.00254 0.00000 0.00065 -0.00080 0.00004 41 4YY 0.00470 0.00000 0.00409 -0.00205 -0.00007 42 4ZZ -0.00139 0.00000 -0.00166 0.00054 -0.00001 43 4XY 0.00000 -0.00125 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00031 0.00000 0.00000 0.00000 45 4YZ -0.00749 0.00000 -0.00427 0.00272 -0.00003 46 4 C 1S -0.01312 0.00000 -0.00444 0.00558 -0.00035 47 2S 0.02890 0.00000 0.01071 -0.01152 0.00058 48 2PX 0.00000 -0.01743 0.00000 0.00000 0.00000 49 2PY -0.07850 0.00000 -0.02934 0.03091 -0.00072 50 2PZ 0.02425 0.00000 0.00534 -0.01109 0.00030 51 3S 0.07703 0.00000 0.04747 -0.02949 0.00013 52 3PX 0.00000 -0.01161 0.00000 0.00000 0.00000 53 3PY -0.04096 0.00000 -0.02087 0.01561 0.00050 54 3PZ -0.01562 0.00000 0.01187 0.00625 0.00039 55 4XX -0.00122 0.00000 -0.00033 0.00038 -0.00001 56 4YY -0.00301 0.00000 -0.00212 0.00120 0.00004 57 4ZZ 0.00058 0.00000 0.00064 -0.00037 -0.00010 58 4XY 0.00000 0.00128 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00101 0.00000 0.00000 0.00000 60 4YZ -0.00357 0.00000 -0.00068 0.00152 -0.00005 61 5 C 1S 0.00975 0.00000 0.00362 -0.00376 -0.00006 62 2S -0.01717 0.00000 -0.00583 0.00673 -0.00011 63 2PX 0.00000 0.00497 0.00000 0.00000 0.00000 64 2PY 0.03891 0.00000 0.01570 -0.01530 0.00012 65 2PZ 0.01701 0.00000 0.00521 -0.00637 0.00015 66 3S -0.04490 0.00000 -0.02143 0.01936 -0.00058 67 3PX 0.00000 0.00386 0.00000 0.00000 0.00000 68 3PY 0.02143 0.00000 0.01225 -0.00837 0.00022 69 3PZ 0.01936 0.00000 0.00837 -0.00825 0.00024 70 4XX -0.00058 0.00000 -0.00022 0.00024 0.00000 71 4YY 0.00363 0.00000 0.00126 -0.00154 0.00001 72 4ZZ -0.00149 0.00000 -0.00064 0.00064 0.00000 73 4XY 0.00000 0.00063 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00068 0.00000 0.00000 0.00000 75 4YZ -0.00125 0.00000 -0.00065 0.00056 0.00001 76 6 H 1S 0.01694 0.00000 0.00739 -0.00703 -0.00003 77 2S 0.04124 0.00000 0.01540 -0.01730 0.00007 78 7 H 1S -0.00277 -0.00391 -0.00157 0.00138 0.00003 79 2S 0.00304 -0.00285 -0.00034 -0.00114 0.00006 80 8 H 1S -0.00277 0.00391 -0.00157 0.00138 0.00003 81 2S 0.00304 0.00285 -0.00034 -0.00114 0.00006 82 9 O 1S -0.00052 0.00000 -0.00130 -0.00014 0.00012 83 2S -0.00228 0.00000 0.00036 0.00133 -0.00019 84 2PX 0.00000 0.00649 0.00000 0.00000 0.00000 85 2PY -0.00483 0.00000 -0.01618 0.00318 0.00105 86 2PZ -0.00951 0.00000 -0.00305 0.00408 0.00008 87 3S -0.01064 0.00000 0.00660 0.00442 -0.00004 88 3PX 0.00000 0.00809 0.00000 0.00000 0.00000 89 3PY -0.00140 0.00000 -0.01086 0.00166 0.00077 90 3PZ -0.01270 0.00000 -0.00233 0.00469 0.00013 91 4XX -0.00150 0.00000 -0.00084 0.00048 -0.00001 92 4YY 0.00125 0.00000 -0.00003 -0.00050 -0.00001 93 4ZZ -0.00314 0.00000 -0.00129 0.00114 0.00002 94 4XY 0.00000 0.00016 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.00016 0.00000 0.00000 0.00000 96 4YZ -0.00130 0.00000 -0.00120 0.00059 0.00001 97 10 H 1S -0.01594 0.00000 -0.00272 0.00009 -0.00113 98 2S -0.00551 0.00000 -0.00599 0.00533 -0.00015 99 11 O 1S 0.00559 0.00000 -0.00518 -0.00467 -0.00050 100 2S -0.02106 0.00000 0.00673 0.01340 0.00143 101 2PX 0.00000 0.01932 0.00000 0.00000 0.00000 102 2PY 0.31608 0.00000 0.04600 -0.10266 0.00000 103 2PZ -0.18642 0.00000 -0.09164 0.05620 0.00111 104 3S 0.01997 0.00000 0.02552 0.00156 0.00092 105 3PX 0.00000 0.01349 0.00000 0.00000 0.00000 106 3PY 0.23918 0.00000 0.04112 -0.07968 -0.00036 107 3PZ -0.11747 0.00000 -0.05741 0.03729 0.00073 108 4XX 0.00053 0.00000 0.00078 0.00067 0.00011 109 4YY 0.00160 0.00000 -0.00085 0.00034 0.00009 110 4ZZ -0.00789 0.00000 -0.00341 0.00096 -0.00008 111 4XY 0.00000 -0.00018 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00142 0.00000 0.00000 0.00000 113 4YZ 0.00417 0.00000 -0.00221 0.00017 0.00016 114 12 H 1S 0.08410 0.00000 -0.11196 -0.05373 -0.00673 115 2S -0.05944 0.00000 -0.12097 -0.01816 -0.00607 116 13 H 1S 0.06107 0.09333 -0.00587 0.07979 0.00742 117 2S -0.04402 0.08726 -0.01464 0.08673 0.00665 118 14 H 1S 0.06107 -0.09333 -0.00587 0.07979 0.00742 119 2S -0.04402 -0.08726 -0.01464 0.08673 0.00665 11 12 13 14 15 11 4YY 0.00147 12 4ZZ -0.00025 0.00047 13 4XY 0.00000 0.00000 0.00019 14 4XZ 0.00000 0.00000 -0.00020 0.00165 15 4YZ 0.00041 -0.00019 0.00000 0.00000 0.00102 16 2 C 1S -0.00303 -0.00166 0.00000 0.00000 0.00478 17 2S 0.00535 0.00173 0.00000 0.00000 -0.00944 18 2PX 0.00000 0.00000 0.00664 -0.00536 0.00000 19 2PY 0.00471 -0.00373 0.00000 0.00000 0.00779 20 2PZ 0.00709 -0.00708 0.00000 0.00000 -0.00420 21 3S 0.00581 -0.00052 0.00000 0.00000 -0.00510 22 3PX 0.00000 0.00000 0.00373 -0.00458 0.00000 23 3PY 0.00372 -0.00327 0.00000 0.00000 0.00159 24 3PZ 0.00217 -0.00025 0.00000 0.00000 -0.00103 25 4XX -0.00018 -0.00020 0.00000 0.00000 0.00037 26 4YY 0.00057 -0.00033 0.00000 0.00000 0.00050 27 4ZZ -0.00071 0.00029 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00022 -0.00045 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00075 0.00000 30 4YZ 0.00004 0.00052 0.00000 0.00000 0.00029 31 3 C 1S -0.00169 0.00052 0.00000 0.00000 -0.00057 32 2S 0.00370 -0.00092 0.00000 0.00000 0.00132 33 2PX 0.00000 0.00000 0.00730 -0.00528 0.00000 34 2PY -0.00852 0.00295 0.00000 0.00000 -0.00081 35 2PZ -0.00041 0.00019 0.00000 0.00000 0.00172 36 3S 0.00030 0.00184 0.00000 0.00000 0.00300 37 3PX 0.00000 0.00000 0.00617 -0.00382 0.00000 38 3PY -0.00185 0.00052 0.00000 0.00000 -0.00023 39 3PZ 0.00234 -0.00211 0.00000 0.00000 0.00036 40 4XX -0.00016 0.00004 0.00000 0.00000 0.00000 41 4YY 0.00003 -0.00002 0.00000 0.00000 -0.00050 42 4ZZ -0.00005 0.00007 0.00000 0.00000 0.00028 43 4XY 0.00000 0.00000 -0.00012 0.00006 0.00000 44 4XZ 0.00000 0.00000 -0.00008 0.00014 0.00000 45 4YZ 0.00030 -0.00003 0.00000 0.00000 0.00009 46 4 C 1S 0.00079 -0.00036 0.00000 0.00000 0.00035 47 2S -0.00184 0.00073 0.00000 0.00000 -0.00081 48 2PX 0.00000 0.00000 0.00166 -0.00101 0.00000 49 2PY 0.00355 -0.00144 0.00000 0.00000 0.00143 50 2PZ -0.00156 0.00050 0.00000 0.00000 -0.00066 51 3S -0.00159 -0.00046 0.00000 0.00000 -0.00231 52 3PX 0.00000 0.00000 0.00073 -0.00078 0.00000 53 3PY -0.00077 0.00098 0.00000 0.00000 0.00028 54 3PZ -0.00183 0.00127 0.00000 0.00000 -0.00134 55 4XX 0.00003 0.00001 0.00000 0.00000 -0.00001 56 4YY 0.00011 -0.00005 0.00000 0.00000 0.00004 57 4ZZ 0.00014 -0.00007 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 -0.00032 0.00025 0.00000 59 4XZ 0.00000 0.00000 0.00035 -0.00025 0.00000 60 4YZ 0.00025 -0.00007 0.00000 0.00000 -0.00004 61 5 C 1S -0.00049 0.00013 0.00000 0.00000 -0.00008 62 2S 0.00081 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00051 0.00037 0.00000 64 2PY -0.00133 0.00056 0.00000 0.00000 -0.00025 65 2PZ -0.00103 0.00028 0.00000 0.00000 -0.00029 66 3S 0.00363 -0.00149 0.00000 0.00000 0.00125 67 3PX 0.00000 0.00000 -0.00063 0.00068 0.00000 68 3PY -0.00126 0.00064 0.00000 0.00000 -0.00065 69 3PZ -0.00154 0.00064 0.00000 0.00000 -0.00056 70 4XX 0.00001 0.00000 0.00000 0.00000 -0.00001 71 4YY -0.00011 0.00004 0.00000 0.00000 -0.00003 72 4ZZ 0.00004 -0.00002 0.00000 0.00000 0.00002 73 4XY 0.00000 0.00000 -0.00009 0.00005 0.00000 74 4XZ 0.00000 0.00000 -0.00005 0.00003 0.00000 75 4YZ 0.00003 -0.00002 0.00000 0.00000 0.00000 76 6 H 1S -0.00031 0.00020 0.00000 0.00000 -0.00010 77 2S -0.00140 0.00044 0.00000 0.00000 -0.00038 78 7 H 1S 0.00000 -0.00001 0.00037 -0.00024 -0.00004 79 2S -0.00024 0.00001 -0.00005 0.00016 0.00000 80 8 H 1S 0.00000 -0.00001 -0.00037 0.00024 -0.00004 81 2S -0.00024 0.00001 0.00005 -0.00016 0.00000 82 9 O 1S 0.00002 0.00004 0.00000 0.00000 0.00007 83 2S 0.00021 -0.00017 0.00000 0.00000 -0.00002 84 2PX 0.00000 0.00000 -0.00405 0.00290 0.00000 85 2PY -0.00209 0.00034 0.00000 0.00000 0.00011 86 2PZ 0.00024 -0.00013 0.00000 0.00000 0.00052 87 3S -0.00107 0.00074 0.00000 0.00000 -0.00073 88 3PX 0.00000 0.00000 -0.00333 0.00242 0.00000 89 3PY -0.00149 0.00019 0.00000 0.00000 0.00006 90 3PZ -0.00031 0.00032 0.00000 0.00000 0.00019 91 4XX 0.00005 0.00000 0.00000 0.00000 0.00003 92 4YY 0.00006 -0.00004 0.00000 0.00000 0.00002 93 4ZZ 0.00004 0.00002 0.00000 0.00000 0.00004 94 4XY 0.00000 0.00000 -0.00002 0.00002 0.00000 95 4XZ 0.00000 0.00000 -0.00013 0.00011 0.00000 96 4YZ 0.00005 -0.00006 0.00000 0.00000 0.00006 97 10 H 1S 0.00083 0.00002 0.00000 0.00000 0.00215 98 2S -0.00113 0.00102 0.00000 0.00000 0.00221 99 11 O 1S -0.00014 -0.00094 0.00000 0.00000 0.00029 100 2S -0.00079 0.00235 0.00000 0.00000 -0.00054 101 2PX 0.00000 0.00000 0.00308 -0.00913 0.00000 102 2PY 0.00201 -0.00566 0.00000 0.00000 0.00109 103 2PZ -0.00601 0.01013 0.00000 0.00000 -0.00407 104 3S 0.00161 -0.00042 0.00000 0.00000 0.00133 105 3PX 0.00000 0.00000 0.00141 -0.00601 0.00000 106 3PY 0.00144 -0.00417 0.00000 0.00000 0.00050 107 3PZ -0.00342 0.00571 0.00000 0.00000 -0.00198 108 4XX -0.00015 -0.00004 0.00000 0.00000 0.00002 109 4YY -0.00001 -0.00015 0.00000 0.00000 0.00017 110 4ZZ -0.00032 0.00063 0.00000 0.00000 -0.00054 111 4XY 0.00000 0.00000 0.00007 -0.00013 0.00000 112 4XZ 0.00000 0.00000 0.00030 -0.00050 0.00000 113 4YZ 0.00008 -0.00014 0.00000 0.00000 0.00013 114 12 H 1S 0.01105 -0.00327 0.00000 0.00000 0.01185 115 2S 0.01091 -0.00270 0.00000 0.00000 0.01105 116 13 H 1S -0.00808 0.00220 -0.00087 0.01352 0.00021 117 2S -0.00755 0.00281 -0.00105 0.01358 -0.00044 118 14 H 1S -0.00808 0.00220 0.00087 -0.01352 0.00021 119 2S -0.00755 0.00281 0.00105 -0.01358 -0.00044 16 17 18 19 20 16 2 C 1S 2.05316 17 2S -0.07074 0.35238 18 2PX 0.00000 0.00000 0.28827 19 2PY -0.00886 0.01268 0.00000 0.41563 20 2PZ -0.00159 0.00324 0.00000 0.02094 0.40621 21 3S -0.14071 0.24386 0.00000 0.06440 0.01836 22 3PX 0.00000 0.00000 0.16559 0.00000 0.00000 23 3PY -0.00785 0.00786 0.00000 0.05575 0.01283 24 3PZ -0.05159 0.07613 0.00000 0.01107 -0.00553 25 4XX -0.00963 -0.01887 0.00000 0.00075 0.00724 26 4YY -0.01431 -0.00825 0.00000 0.00527 0.01819 27 4ZZ -0.01440 -0.00557 0.00000 -0.00833 -0.01592 28 4XY 0.00000 0.00000 0.00185 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00853 0.00000 0.00000 30 4YZ -0.00093 0.00357 0.00000 0.01317 -0.01024 31 3 C 1S 0.01807 -0.03649 0.00000 -0.07251 -0.02877 32 2S -0.03516 0.06550 0.00000 0.14150 0.05657 33 2PX 0.00000 0.00000 0.18402 0.00000 0.00000 34 2PY 0.07158 -0.14747 0.00000 -0.23979 -0.11216 35 2PZ 0.03849 -0.08202 0.00000 -0.13549 -0.03980 36 3S -0.00017 0.01921 0.00000 0.16901 0.03305 37 3PX 0.00000 0.00000 0.13592 0.00000 0.00000 38 3PY -0.00607 -0.00789 0.00000 -0.08399 -0.08796 39 3PZ 0.01687 -0.03165 0.00000 -0.03774 0.04671 40 4XX 0.00197 -0.00420 0.00000 -0.00587 -0.00257 41 4YY -0.00495 0.00862 0.00000 -0.00141 0.00659 42 4ZZ 0.00140 -0.00426 0.00000 -0.00391 -0.00920 43 4XY 0.00000 0.00000 -0.00613 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00349 0.00000 0.00000 45 4YZ -0.00426 0.00836 0.00000 0.01035 -0.00276 46 4 C 1S -0.00369 0.00751 0.00000 0.01529 0.00202 47 2S 0.00751 -0.01565 0.00000 -0.03480 -0.00625 48 2PX 0.00000 0.00000 0.03179 0.00000 0.00000 49 2PY -0.01529 0.03480 0.00000 0.05787 0.01510 50 2PZ 0.00202 -0.00625 0.00000 -0.01510 -0.00260 51 3S 0.01924 -0.03215 0.00000 -0.05318 0.06372 52 3PX 0.00000 0.00000 0.01386 0.00000 0.00000 53 3PY -0.00911 0.01548 0.00000 0.00533 -0.03283 54 3PZ 0.00645 -0.01123 0.00000 -0.04494 0.00470 55 4XX -0.00040 0.00081 0.00000 0.00053 0.00012 56 4YY -0.00160 0.00358 0.00000 0.00874 0.00241 57 4ZZ 0.00077 -0.00139 0.00000 -0.00241 -0.00080 58 4XY 0.00000 0.00000 -0.00780 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00746 0.00000 0.00000 60 4YZ -0.00175 0.00342 0.00000 0.00420 0.00220 61 5 C 1S 0.00243 -0.00569 0.00000 -0.00969 -0.00407 62 2S -0.00611 0.01257 0.00000 0.01906 0.00901 63 2PX 0.00000 0.00000 -0.01271 0.00000 0.00000 64 2PY 0.01030 -0.02173 0.00000 -0.03454 -0.01483 65 2PZ 0.00367 -0.00800 0.00000 -0.01527 -0.00497 66 3S -0.01312 0.02890 0.00000 0.07850 0.02425 67 3PX 0.00000 0.00000 -0.01743 0.00000 0.00000 68 3PY 0.00444 -0.01071 0.00000 -0.02934 -0.00534 69 3PZ 0.00558 -0.01152 0.00000 -0.03091 -0.01109 70 4XX -0.00035 0.00058 0.00000 0.00072 0.00030 71 4YY 0.00079 -0.00184 0.00000 -0.00355 -0.00156 72 4ZZ -0.00036 0.00073 0.00000 0.00144 0.00050 73 4XY 0.00000 0.00000 -0.00166 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00101 0.00000 0.00000 75 4YZ -0.00035 0.00081 0.00000 0.00143 0.00066 76 6 H 1S 0.00386 -0.00834 0.00000 -0.01435 -0.00632 77 2S 0.00978 -0.02011 0.00000 -0.03893 -0.01449 78 7 H 1S -0.00137 0.00274 0.00807 0.00450 0.00203 79 2S 0.00041 -0.00072 -0.00266 -0.00074 -0.00052 80 8 H 1S -0.00137 0.00274 -0.00807 0.00450 0.00203 81 2S 0.00041 -0.00072 0.00266 -0.00074 -0.00052 82 9 O 1S -0.00049 0.00119 0.00000 0.00292 0.00023 83 2S 0.00048 -0.00109 0.00000 -0.00232 0.00007 84 2PX 0.00000 0.00000 -0.08550 0.00000 0.00000 85 2PY -0.00228 0.00675 0.00000 0.01607 -0.00736 86 2PZ 0.00415 -0.00536 0.00000 -0.01123 -0.00637 87 3S 0.00361 -0.00867 0.00000 -0.03226 -0.00805 88 3PX 0.00000 0.00000 -0.06929 0.00000 0.00000 89 3PY -0.00074 0.00396 0.00000 0.01390 -0.00105 90 3PZ 0.00355 -0.00530 0.00000 -0.01579 -0.00923 91 4XX -0.00034 0.00077 0.00000 0.00164 0.00025 92 4YY -0.00028 0.00048 0.00000 0.00150 0.00015 93 4ZZ -0.00018 0.00065 0.00000 0.00083 -0.00023 94 4XY 0.00000 0.00000 -0.00057 0.00000 0.00000 95 4XZ 0.00000 0.00000 -0.00291 0.00000 0.00000 96 4YZ -0.00046 0.00113 0.00000 0.00300 0.00076 97 10 H 1S 0.01279 -0.03174 0.00000 -0.03161 -0.02871 98 2S 0.01712 -0.04331 0.00000 -0.06766 -0.08954 99 11 O 1S 0.01112 -0.01227 0.00000 0.00863 0.04618 100 2S -0.01966 0.02297 0.00000 -0.02123 -0.10979 101 2PX 0.00000 0.00000 0.26817 0.00000 0.00000 102 2PY -0.01920 0.03452 0.00000 0.05063 -0.11494 103 2PZ -0.09826 0.21283 0.00000 -0.09518 -0.35662 104 3S -0.00824 -0.03498 0.00000 0.00911 -0.02064 105 3PX 0.00000 0.00000 0.16501 0.00000 0.00000 106 3PY -0.01172 0.01873 0.00000 0.01740 -0.06805 107 3PZ -0.05840 0.11669 0.00000 -0.04619 -0.19766 108 4XX 0.00385 -0.00441 0.00000 0.00024 0.00270 109 4YY 0.00313 -0.00359 0.00000 0.00480 0.00182 110 4ZZ -0.00903 0.01895 0.00000 -0.00920 -0.01980 111 4XY 0.00000 0.00000 0.00341 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.01847 0.00000 0.00000 113 4YZ -0.00310 0.00561 0.00000 0.01080 -0.00891 114 12 H 1S 0.00549 -0.01791 0.00000 0.03124 -0.01018 115 2S 0.01168 -0.02870 0.00000 0.08759 0.00007 116 13 H 1S 0.00708 -0.01832 -0.00463 0.01593 -0.02270 117 2S 0.01012 -0.02073 -0.02454 0.03384 -0.04679 118 14 H 1S 0.00708 -0.01832 0.00463 0.01593 -0.02270 119 2S 0.01012 -0.02073 0.02454 0.03384 -0.04679 21 22 23 24 25 21 3S 0.22081 22 3PX 0.00000 0.09741 23 3PY 0.04259 0.00000 0.08493 24 3PZ 0.05964 0.00000 0.01363 0.03351 25 4XX -0.01101 0.00000 -0.00050 -0.00395 0.00134 26 4YY -0.00336 0.00000 -0.00244 -0.00272 0.00095 27 4ZZ -0.00768 0.00000 0.00219 -0.00006 -0.00021 28 4XY 0.00000 0.00071 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00662 0.00000 0.00000 0.00000 30 4YZ -0.00218 0.00000 -0.01315 -0.00128 -0.00039 31 3 C 1S -0.00240 0.00000 0.00943 -0.00725 0.00166 32 2S 0.02759 0.00000 -0.00242 0.01140 -0.00358 33 2PX 0.00000 0.09307 0.00000 0.00000 0.00000 34 2PY -0.13176 0.00000 -0.00809 -0.03933 0.00486 35 2PZ -0.10335 0.00000 -0.01152 0.00258 0.00162 36 3S -0.02995 0.00000 -0.08966 0.01047 -0.00065 37 3PX 0.00000 0.06481 0.00000 0.00000 0.00000 38 3PY 0.00778 0.00000 0.04072 0.02283 -0.00117 39 3PZ -0.01357 0.00000 0.03507 -0.00505 0.00150 40 4XX -0.00198 0.00000 -0.00028 -0.00079 0.00024 41 4YY 0.00803 0.00000 0.00078 0.00142 -0.00027 42 4ZZ -0.00701 0.00000 -0.00028 -0.00008 -0.00007 43 4XY 0.00000 -0.00359 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00212 0.00000 0.00000 0.00000 45 4YZ 0.00871 0.00000 0.00199 0.00315 -0.00044 46 4 C 1S 0.01924 0.00000 0.00911 0.00645 -0.00040 47 2S -0.03215 0.00000 -0.01548 -0.01123 0.00081 48 2PX 0.00000 0.01386 0.00000 0.00000 0.00000 49 2PY 0.05318 0.00000 0.00533 0.04494 -0.00053 50 2PZ 0.06372 0.00000 0.03283 0.00470 0.00012 51 3S -0.03640 0.00000 -0.00385 -0.02703 0.00270 52 3PX 0.00000 0.00668 0.00000 0.00000 0.00000 53 3PY 0.00385 0.00000 -0.02251 0.03212 -0.00069 54 3PZ -0.02703 0.00000 -0.03212 -0.01546 0.00062 55 4XX 0.00270 0.00000 0.00069 0.00062 -0.00003 56 4YY 0.00586 0.00000 0.00166 0.00161 -0.00011 57 4ZZ -0.00251 0.00000 0.00055 -0.00050 -0.00001 58 4XY 0.00000 -0.00399 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00342 0.00000 0.00000 0.00000 60 4YZ 0.00772 0.00000 0.00306 -0.00326 -0.00013 61 5 C 1S -0.00953 0.00000 -0.00110 0.00170 0.00002 62 2S 0.02523 0.00000 0.00708 -0.00157 -0.00038 63 2PX 0.00000 -0.01159 0.00000 0.00000 0.00000 64 2PY -0.06871 0.00000 -0.01662 -0.02258 0.00035 65 2PZ -0.02628 0.00000 -0.01318 0.01119 0.00027 66 3S 0.07703 0.00000 0.04096 -0.01562 -0.00122 67 3PX 0.00000 -0.01161 0.00000 0.00000 0.00000 68 3PY -0.04747 0.00000 -0.02087 -0.01187 0.00033 69 3PZ -0.02949 0.00000 -0.01561 0.00625 0.00038 70 4XX 0.00013 0.00000 -0.00050 0.00039 -0.00001 71 4YY -0.00159 0.00000 0.00077 -0.00183 0.00003 72 4ZZ -0.00046 0.00000 -0.00098 0.00127 0.00001 73 4XY 0.00000 -0.00073 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00078 0.00000 0.00000 0.00000 75 4YZ 0.00231 0.00000 0.00028 0.00134 0.00001 76 6 H 1S -0.02235 0.00000 -0.00034 -0.01880 0.00001 77 2S -0.03498 0.00000 -0.00160 -0.01009 0.00045 78 7 H 1S -0.00011 0.00672 -0.00306 0.00534 -0.00005 79 2S -0.00911 0.00106 -0.00629 0.01055 0.00014 80 8 H 1S -0.00011 -0.00672 -0.00306 0.00534 -0.00005 81 2S -0.00911 -0.00106 -0.00629 0.01055 0.00014 82 9 O 1S -0.00171 0.00000 -0.00093 0.00201 0.00003 83 2S -0.00188 0.00000 -0.00194 -0.00387 -0.00008 84 2PX 0.00000 -0.03996 0.00000 0.00000 0.00000 85 2PY 0.01582 0.00000 -0.01721 0.08529 0.00109 86 2PZ -0.08648 0.00000 -0.04722 0.02020 0.00083 87 3S 0.00306 0.00000 -0.00716 -0.01413 -0.00022 88 3PX 0.00000 -0.03224 0.00000 0.00000 0.00000 89 3PY 0.00835 0.00000 -0.01343 0.05809 0.00091 90 3PZ -0.05559 0.00000 -0.03483 0.01127 0.00049 91 4XX 0.00147 0.00000 0.00008 0.00035 -0.00001 92 4YY 0.00101 0.00000 0.00142 -0.00065 -0.00003 93 4ZZ -0.00410 0.00000 -0.00373 0.00127 0.00005 94 4XY 0.00000 -0.00033 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.00144 0.00000 0.00000 0.00000 96 4YZ 0.00320 0.00000 0.00081 0.00412 0.00002 97 10 H 1S -0.06385 0.00000 -0.00758 0.00503 -0.00062 98 2S -0.07817 0.00000 -0.00921 0.00346 -0.00084 99 11 O 1S 0.02044 0.00000 0.00014 0.00398 0.00404 100 2S -0.05778 0.00000 0.00090 0.01126 -0.00900 101 2PX 0.00000 0.17406 0.00000 0.00000 0.00000 102 2PY 0.09497 0.00000 0.22857 0.05453 -0.00426 103 2PZ 0.13166 0.00000 -0.08029 0.03766 -0.01525 104 3S -0.10620 0.00000 0.02024 0.01083 -0.00580 105 3PX 0.00000 0.10991 0.00000 0.00000 0.00000 106 3PY 0.06120 0.00000 0.15987 0.03729 -0.00249 107 3PZ 0.07378 0.00000 -0.05062 0.02270 -0.00795 108 4XX -0.00232 0.00000 -0.00040 -0.00131 0.00036 109 4YY 0.00032 0.00000 0.00244 -0.00109 0.00035 110 4ZZ 0.01291 0.00000 -0.00484 0.00360 -0.00112 111 4XY 0.00000 0.00206 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.01140 0.00000 0.00000 0.00000 113 4YZ 0.00719 0.00000 0.00860 0.00329 -0.00044 114 12 H 1S 0.00945 0.00000 0.02932 0.01202 -0.00026 115 2S -0.00564 0.00000 -0.00131 0.00149 0.00086 116 13 H 1S -0.02239 -0.01526 -0.01767 -0.00786 0.00010 117 2S -0.02703 -0.02768 -0.03455 -0.01274 0.00032 118 14 H 1S -0.02239 0.01526 -0.01767 -0.00786 0.00010 119 2S -0.02703 0.02768 -0.03455 -0.01274 0.00032 26 27 28 29 30 26 4YY 0.00219 27 4ZZ -0.00149 0.00250 28 4XY 0.00000 0.00000 0.00092 29 4XZ 0.00000 0.00000 0.00095 0.00222 30 4YZ 0.00030 -0.00041 0.00000 0.00000 0.00443 31 3 C 1S -0.00508 0.00259 0.00000 0.00000 -0.00648 32 2S 0.00874 -0.00643 0.00000 0.00000 0.01160 33 2PX 0.00000 0.00000 0.01706 0.01615 0.00000 34 2PY 0.00015 0.00832 0.00000 0.00000 -0.01510 35 2PZ -0.00938 0.01387 0.00000 0.00000 0.00108 36 3S 0.01458 -0.01185 0.00000 0.00000 0.02787 37 3PX 0.00000 0.00000 0.01609 0.01749 0.00000 38 3PY -0.00449 0.00496 0.00000 0.00000 -0.01353 39 3PZ -0.00127 0.00372 0.00000 0.00000 -0.00625 40 4XX -0.00029 0.00022 0.00000 0.00000 -0.00045 41 4YY 0.00016 -0.00044 0.00000 0.00000 -0.00050 42 4ZZ -0.00076 0.00104 0.00000 0.00000 0.00030 43 4XY 0.00000 0.00000 0.00015 0.00036 0.00000 44 4XZ 0.00000 0.00000 -0.00005 0.00016 0.00000 45 4YZ -0.00040 -0.00010 0.00000 0.00000 0.00058 46 4 C 1S -0.00160 0.00077 0.00000 0.00000 0.00175 47 2S 0.00358 -0.00139 0.00000 0.00000 -0.00342 48 2PX 0.00000 0.00000 0.00780 0.00746 0.00000 49 2PY -0.00874 0.00241 0.00000 0.00000 0.00420 50 2PZ 0.00241 -0.00080 0.00000 0.00000 -0.00220 51 3S 0.00586 -0.00251 0.00000 0.00000 -0.00772 52 3PX 0.00000 0.00000 0.00399 0.00342 0.00000 53 3PY -0.00166 -0.00055 0.00000 0.00000 0.00306 54 3PZ 0.00161 -0.00050 0.00000 0.00000 0.00326 55 4XX -0.00011 -0.00001 0.00000 0.00000 0.00013 56 4YY 0.00048 -0.00057 0.00000 0.00000 0.00027 57 4ZZ -0.00057 0.00055 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00073 -0.00072 0.00000 59 4XZ 0.00000 0.00000 0.00072 0.00088 0.00000 60 4YZ -0.00027 0.00000 0.00000 0.00000 0.00030 61 5 C 1S 0.00048 0.00004 0.00000 0.00000 -0.00056 62 2S -0.00086 -0.00041 0.00000 0.00000 0.00137 63 2PX 0.00000 0.00000 -0.00162 -0.00160 0.00000 64 2PY 0.00239 0.00035 0.00000 0.00000 -0.00131 65 2PZ 0.00113 -0.00076 0.00000 0.00000 -0.00154 66 3S -0.00301 0.00058 0.00000 0.00000 0.00357 67 3PX 0.00000 0.00000 -0.00128 -0.00101 0.00000 68 3PY 0.00212 -0.00064 0.00000 0.00000 -0.00068 69 3PZ 0.00120 -0.00037 0.00000 0.00000 -0.00152 70 4XX 0.00004 -0.00010 0.00000 0.00000 0.00005 71 4YY 0.00011 0.00014 0.00000 0.00000 -0.00025 72 4ZZ -0.00005 -0.00007 0.00000 0.00000 0.00007 73 4XY 0.00000 0.00000 -0.00032 -0.00035 0.00000 74 4XZ 0.00000 0.00000 -0.00025 -0.00025 0.00000 75 4YZ -0.00004 -0.00007 0.00000 0.00000 -0.00004 76 6 H 1S 0.00071 0.00064 0.00000 0.00000 -0.00026 77 2S 0.00121 0.00101 0.00000 0.00000 -0.00272 78 7 H 1S 0.00001 -0.00051 0.00139 0.00140 0.00007 79 2S 0.00017 -0.00048 0.00079 0.00081 -0.00065 80 8 H 1S 0.00001 -0.00051 -0.00139 -0.00140 0.00007 81 2S 0.00017 -0.00048 -0.00079 -0.00081 -0.00065 82 9 O 1S 0.00016 -0.00034 0.00000 0.00000 -0.00053 83 2S -0.00051 0.00044 0.00000 0.00000 0.00100 84 2PX 0.00000 0.00000 -0.00646 -0.00895 0.00000 85 2PY 0.00147 -0.00407 0.00000 0.00000 -0.00281 86 2PZ -0.00209 0.00067 0.00000 0.00000 -0.00125 87 3S -0.00031 0.00141 0.00000 0.00000 0.00384 88 3PX 0.00000 0.00000 -0.00611 -0.00798 0.00000 89 3PY 0.00181 -0.00351 0.00000 0.00000 -0.00213 90 3PZ -0.00110 0.00043 0.00000 0.00000 0.00039 91 4XX 0.00005 -0.00013 0.00000 0.00000 0.00013 92 4YY 0.00005 -0.00004 0.00000 0.00000 -0.00015 93 4ZZ -0.00002 -0.00017 0.00000 0.00000 0.00012 94 4XY 0.00000 0.00000 -0.00006 -0.00003 0.00000 95 4XZ 0.00000 0.00000 -0.00005 -0.00014 0.00000 96 4YZ -0.00014 -0.00009 0.00000 0.00000 -0.00007 97 10 H 1S -0.00410 0.00788 0.00000 0.00000 0.00539 98 2S -0.00924 0.01187 0.00000 0.00000 0.00316 99 11 O 1S 0.00519 -0.01258 0.00000 0.00000 -0.00470 100 2S -0.01208 0.02398 0.00000 0.00000 0.00953 101 2PX 0.00000 0.00000 -0.01348 -0.03385 0.00000 102 2PY -0.01943 0.01577 0.00000 0.00000 -0.04439 103 2PZ -0.01666 0.00235 0.00000 0.00000 0.01879 104 3S -0.00914 0.02694 0.00000 0.00000 0.00687 105 3PX 0.00000 0.00000 -0.01067 -0.02469 0.00000 106 3PY -0.01338 0.01107 0.00000 0.00000 -0.03253 107 3PZ -0.00866 -0.00009 0.00000 0.00000 0.01146 108 4XX 0.00028 -0.00031 0.00000 0.00000 -0.00023 109 4YY 0.00027 -0.00046 0.00000 0.00000 -0.00054 110 4ZZ -0.00099 -0.00023 0.00000 0.00000 0.00075 111 4XY 0.00000 0.00000 0.00001 -0.00018 0.00000 112 4XZ 0.00000 0.00000 -0.00050 -0.00159 0.00000 113 4YZ -0.00092 0.00054 0.00000 0.00000 -0.00103 114 12 H 1S 0.00806 -0.00465 0.00000 0.00000 -0.00069 115 2S 0.00924 -0.00665 0.00000 0.00000 0.01083 116 13 H 1S -0.00139 0.00414 -0.00408 0.00465 -0.00055 117 2S -0.00187 0.00288 -0.00275 0.00712 0.00640 118 14 H 1S -0.00139 0.00414 0.00408 -0.00465 -0.00055 119 2S -0.00187 0.00288 0.00275 -0.00712 0.00640 31 32 33 34 35 31 3 C 1S 2.05215 32 2S -0.05659 0.30422 33 2PX 0.00000 0.00000 0.41748 34 2PY 0.00000 0.00000 0.00000 0.39365 35 2PZ 0.00226 -0.00831 0.00000 0.00000 0.37675 36 3S -0.19882 0.31424 0.00000 0.00000 -0.06821 37 3PX 0.00000 0.00000 0.37312 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.16474 0.00000 39 3PZ 0.00934 -0.00386 0.00000 0.00000 0.11009 40 4XX -0.01132 -0.01543 0.00000 0.00000 -0.00119 41 4YY -0.01730 -0.00239 0.00000 0.00000 -0.01197 42 4ZZ -0.01992 0.00124 0.00000 0.00000 0.02183 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00268 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01397 0.00000 46 4 C 1S 0.01807 -0.03516 0.00000 -0.07158 0.03849 47 2S -0.03649 0.06550 0.00000 0.14747 -0.08202 48 2PX 0.00000 0.00000 0.18402 0.00000 0.00000 49 2PY 0.07251 -0.14150 0.00000 -0.23979 0.13549 50 2PZ -0.02877 0.05657 0.00000 0.11216 -0.03980 51 3S -0.00240 0.02759 0.00000 0.13176 -0.10335 52 3PX 0.00000 0.00000 0.09307 0.00000 0.00000 53 3PY -0.00943 0.00242 0.00000 -0.00809 0.01152 54 3PZ -0.00725 0.01140 0.00000 0.03933 0.00258 55 4XX 0.00166 -0.00358 0.00000 -0.00486 0.00162 56 4YY -0.00508 0.00874 0.00000 -0.00015 -0.00938 57 4ZZ 0.00259 -0.00643 0.00000 -0.00832 0.01387 58 4XY 0.00000 0.00000 -0.01706 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.01615 0.00000 0.00000 60 4YZ 0.00648 -0.01160 0.00000 -0.01510 -0.00108 61 5 C 1S -0.00665 0.01273 0.00000 0.02168 -0.00189 62 2S 0.01318 -0.02625 0.00000 -0.04467 0.00009 63 2PX 0.00000 0.00000 -0.02850 0.00000 0.00000 64 2PY -0.02114 0.04487 0.00000 0.06406 -0.01155 65 2PZ -0.00892 0.01502 0.00000 0.03887 -0.02477 66 3S 0.04081 -0.07545 0.00000 -0.16168 0.02744 67 3PX 0.00000 0.00000 -0.02710 0.00000 0.00000 68 3PY -0.01509 0.02983 0.00000 0.05254 -0.02454 69 3PZ -0.01362 0.02314 0.00000 0.06351 -0.02023 70 4XX 0.00025 -0.00069 0.00000 -0.00122 -0.00184 71 4YY -0.00169 0.00370 0.00000 0.00852 -0.00041 72 4ZZ 0.00052 -0.00092 0.00000 -0.00295 0.00019 73 4XY 0.00000 0.00000 -0.00730 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00528 0.00000 0.00000 75 4YZ 0.00057 -0.00132 0.00000 -0.00081 -0.00172 76 6 H 1S -0.00680 0.01602 0.00000 0.02113 0.00386 77 2S -0.01889 0.03948 0.00000 0.08030 0.00106 78 7 H 1S 0.00243 -0.00594 0.02717 -0.00758 -0.00868 79 2S -0.00219 0.00346 0.01313 0.00752 -0.00771 80 8 H 1S 0.00243 -0.00594 -0.02717 -0.00758 -0.00868 81 2S -0.00219 0.00346 -0.01313 0.00752 -0.00771 82 9 O 1S -0.00203 0.00408 0.00000 0.00430 -0.00864 83 2S 0.00619 -0.01139 0.00000 -0.01631 0.01865 84 2PX 0.00000 0.00000 -0.13498 0.00000 0.00000 85 2PY -0.02984 0.05654 0.00000 0.07867 -0.05107 86 2PZ 0.00758 -0.01987 0.00000 -0.02136 0.02484 87 3S -0.00321 0.00079 0.00000 0.00777 0.04795 88 3PX 0.00000 0.00000 -0.12989 0.00000 0.00000 89 3PY -0.02288 0.04602 0.00000 0.06137 -0.04909 90 3PZ 0.00035 -0.00515 0.00000 -0.00350 0.02196 91 4XX 0.00033 -0.00032 0.00000 -0.00221 -0.00095 92 4YY 0.00024 0.00027 0.00000 -0.00023 -0.00247 93 4ZZ 0.00093 -0.00125 0.00000 -0.00224 -0.00160 94 4XY 0.00000 0.00000 -0.00165 0.00000 0.00000 95 4XZ 0.00000 0.00000 -0.00064 0.00000 0.00000 96 4YZ 0.00051 -0.00075 0.00000 -0.00331 0.00151 97 10 H 1S -0.05749 0.10628 0.00000 0.00000 0.25562 98 2S -0.01582 0.03183 0.00000 0.00000 0.28725 99 11 O 1S -0.00203 0.00408 0.00000 -0.00430 -0.00864 100 2S 0.00619 -0.01139 0.00000 0.01631 0.01865 101 2PX 0.00000 0.00000 -0.13498 0.00000 0.00000 102 2PY 0.02984 -0.05654 0.00000 0.07867 0.05107 103 2PZ 0.00758 -0.01987 0.00000 0.02136 0.02484 104 3S -0.00321 0.00079 0.00000 -0.00777 0.04795 105 3PX 0.00000 0.00000 -0.12989 0.00000 0.00000 106 3PY 0.02288 -0.04602 0.00000 0.06137 0.04909 107 3PZ 0.00035 -0.00515 0.00000 0.00350 0.02196 108 4XX 0.00033 -0.00032 0.00000 0.00221 -0.00095 109 4YY 0.00024 0.00027 0.00000 0.00023 -0.00247 110 4ZZ 0.00093 -0.00125 0.00000 0.00224 -0.00160 111 4XY 0.00000 0.00000 0.00165 0.00000 0.00000 112 4XZ 0.00000 0.00000 -0.00064 0.00000 0.00000 113 4YZ -0.00051 0.00075 0.00000 -0.00331 -0.00151 114 12 H 1S -0.00680 0.01602 0.00000 -0.02113 0.00386 115 2S -0.01889 0.03948 0.00000 -0.08030 0.00106 116 13 H 1S 0.00243 -0.00594 -0.02717 0.00758 -0.00868 117 2S -0.00219 0.00346 -0.01313 -0.00752 -0.00771 118 14 H 1S 0.00243 -0.00594 0.02717 0.00758 -0.00868 119 2S -0.00219 0.00346 0.01313 -0.00752 -0.00771 36 37 38 39 40 36 3S 0.53388 37 3PX 0.00000 0.34425 38 3PY 0.00000 0.00000 0.14800 39 3PZ -0.08354 0.00000 0.00000 0.07146 40 4XX -0.01318 0.00000 0.00000 -0.00052 0.00091 41 4YY -0.00388 0.00000 0.00000 -0.00187 0.00021 42 4ZZ -0.00145 0.00000 0.00000 0.00474 -0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00150 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00207 0.00000 0.00000 46 4 C 1S -0.00017 0.00000 0.00607 0.01687 0.00197 47 2S 0.01921 0.00000 0.00789 -0.03165 -0.00420 48 2PX 0.00000 0.13592 0.00000 0.00000 0.00000 49 2PY -0.16901 0.00000 -0.08399 0.03774 0.00587 50 2PZ 0.03305 0.00000 0.08796 0.04671 -0.00257 51 3S -0.02995 0.00000 -0.00778 -0.01357 -0.00198 52 3PX 0.00000 0.06481 0.00000 0.00000 0.00000 53 3PY 0.08966 0.00000 0.04072 -0.03507 0.00028 54 3PZ 0.01047 0.00000 -0.02283 -0.00505 -0.00079 55 4XX -0.00065 0.00000 0.00117 0.00150 0.00024 56 4YY 0.01458 0.00000 0.00449 -0.00127 -0.00029 57 4ZZ -0.01185 0.00000 -0.00496 0.00372 0.00022 58 4XY 0.00000 -0.01609 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.01749 0.00000 0.00000 0.00000 60 4YZ -0.02787 0.00000 -0.01353 0.00625 0.00045 61 5 C 1S 0.03547 0.00000 0.02200 -0.00608 -0.00053 62 2S -0.06690 0.00000 -0.03446 0.01007 0.00086 63 2PX 0.00000 -0.02330 0.00000 0.00000 0.00000 64 2PY 0.10966 0.00000 0.02401 -0.02757 -0.00070 65 2PZ 0.09620 0.00000 0.05514 -0.05409 -0.00053 66 3S -0.22615 0.00000 -0.11601 0.06823 0.00254 67 3PX 0.00000 -0.02510 0.00000 0.00000 0.00000 68 3PY 0.07994 0.00000 0.01445 -0.03250 -0.00065 69 3PZ 0.08944 0.00000 0.05220 -0.03980 -0.00080 70 4XX 0.00200 0.00000 0.00060 -0.00224 0.00004 71 4YY 0.00030 0.00000 0.00185 0.00234 -0.00016 72 4ZZ 0.00184 0.00000 -0.00052 -0.00211 0.00004 73 4XY 0.00000 -0.00617 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00382 0.00000 0.00000 0.00000 75 4YZ -0.00300 0.00000 -0.00023 -0.00036 0.00000 76 6 H 1S 0.00650 0.00000 -0.01074 0.01003 -0.00017 77 2S 0.06964 0.00000 0.04274 0.00020 -0.00101 78 7 H 1S 0.01212 0.02124 0.00665 -0.01849 0.00019 79 2S 0.04326 0.00488 0.02356 -0.02575 -0.00010 80 8 H 1S 0.01212 -0.02124 0.00665 -0.01849 0.00019 81 2S 0.04326 -0.00488 0.02356 -0.02575 -0.00010 82 9 O 1S -0.00149 0.00000 -0.00347 -0.00423 -0.00026 83 2S 0.00130 0.00000 -0.00302 0.00056 0.00056 84 2PX 0.00000 -0.17765 0.00000 0.00000 0.00000 85 2PY 0.30569 0.00000 0.19160 -0.07890 -0.00081 86 2PZ 0.01852 0.00000 -0.04468 -0.07551 0.00015 87 3S 0.01611 0.00000 0.00947 0.02550 0.00018 88 3PX 0.00000 -0.15588 0.00000 0.00000 0.00000 89 3PY 0.22595 0.00000 0.13520 -0.06131 -0.00080 90 3PZ 0.02635 0.00000 -0.02285 -0.04516 -0.00018 91 4XX 0.00078 0.00000 -0.00009 -0.00018 0.00003 92 4YY -0.00198 0.00000 -0.00039 0.00037 -0.00001 93 4ZZ 0.00050 0.00000 -0.00467 -0.00565 -0.00001 94 4XY 0.00000 -0.00099 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.00358 0.00000 0.00000 0.00000 96 4YZ 0.00670 0.00000 0.00571 -0.00051 0.00009 97 10 H 1S 0.06908 0.00000 0.00000 0.06895 -0.00626 98 2S -0.01960 0.00000 0.00000 0.06554 -0.00299 99 11 O 1S -0.00149 0.00000 0.00347 -0.00423 -0.00026 100 2S 0.00130 0.00000 0.00302 0.00056 0.00056 101 2PX 0.00000 -0.17765 0.00000 0.00000 0.00000 102 2PY -0.30569 0.00000 0.19160 0.07890 0.00081 103 2PZ 0.01852 0.00000 0.04468 -0.07551 0.00015 104 3S 0.01611 0.00000 -0.00947 0.02550 0.00018 105 3PX 0.00000 -0.15588 0.00000 0.00000 0.00000 106 3PY -0.22595 0.00000 0.13520 0.06131 0.00080 107 3PZ 0.02635 0.00000 0.02285 -0.04516 -0.00018 108 4XX 0.00078 0.00000 0.00009 -0.00018 0.00003 109 4YY -0.00198 0.00000 0.00039 0.00037 -0.00001 110 4ZZ 0.00050 0.00000 0.00467 -0.00565 -0.00001 111 4XY 0.00000 0.00099 0.00000 0.00000 0.00000 112 4XZ 0.00000 -0.00358 0.00000 0.00000 0.00000 113 4YZ -0.00670 0.00000 0.00571 0.00051 -0.00009 114 12 H 1S 0.00650 0.00000 0.01074 0.01003 -0.00017 115 2S 0.06964 0.00000 -0.04274 0.00020 -0.00101 116 13 H 1S 0.01212 -0.02124 -0.00665 -0.01849 0.00019 117 2S 0.04326 -0.00488 -0.02356 -0.02575 -0.00010 118 14 H 1S 0.01212 0.02124 -0.00665 -0.01849 0.00019 119 2S 0.04326 0.00488 -0.02356 -0.02575 -0.00010 41 42 43 44 45 41 4YY 0.00114 42 4ZZ -0.00081 0.00180 43 4XY 0.00000 0.00000 0.00030 44 4XZ 0.00000 0.00000 0.00000 0.00009 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 46 4 C 1S -0.00495 0.00140 0.00000 0.00000 0.00426 47 2S 0.00862 -0.00426 0.00000 0.00000 -0.00836 48 2PX 0.00000 0.00000 0.00613 -0.00349 0.00000 49 2PY 0.00141 0.00391 0.00000 0.00000 0.01035 50 2PZ 0.00659 -0.00920 0.00000 0.00000 0.00276 51 3S 0.00803 -0.00701 0.00000 0.00000 -0.00871 52 3PX 0.00000 0.00000 0.00359 -0.00212 0.00000 53 3PY -0.00078 0.00028 0.00000 0.00000 0.00199 54 3PZ 0.00142 -0.00008 0.00000 0.00000 -0.00315 55 4XX -0.00027 -0.00007 0.00000 0.00000 0.00044 56 4YY 0.00016 -0.00076 0.00000 0.00000 0.00040 57 4ZZ -0.00044 0.00104 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00015 0.00005 0.00000 59 4XZ 0.00000 0.00000 -0.00036 0.00016 0.00000 60 4YZ 0.00050 -0.00030 0.00000 0.00000 0.00058 61 5 C 1S -0.00137 0.00081 0.00000 0.00000 -0.00138 62 2S 0.00280 -0.00150 0.00000 0.00000 0.00237 63 2PX 0.00000 0.00000 0.00170 0.00083 0.00000 64 2PY -0.00875 0.00418 0.00000 0.00000 -0.00505 65 2PZ -0.00309 0.00128 0.00000 0.00000 -0.00195 66 3S 0.00470 -0.00139 0.00000 0.00000 0.00749 67 3PX 0.00000 0.00000 0.00125 0.00031 0.00000 68 3PY -0.00409 0.00166 0.00000 0.00000 -0.00427 69 3PZ -0.00205 0.00054 0.00000 0.00000 -0.00272 70 4XX -0.00007 -0.00001 0.00000 0.00000 0.00003 71 4YY 0.00003 -0.00005 0.00000 0.00000 -0.00030 72 4ZZ -0.00002 0.00007 0.00000 0.00000 0.00003 73 4XY 0.00000 0.00000 -0.00012 0.00008 0.00000 74 4XZ 0.00000 0.00000 -0.00006 0.00014 0.00000 75 4YZ 0.00050 -0.00028 0.00000 0.00000 0.00009 76 6 H 1S -0.00291 0.00143 0.00000 0.00000 -0.00167 77 2S -0.00369 0.00115 0.00000 0.00000 -0.00310 78 7 H 1S -0.00012 0.00000 -0.00050 -0.00068 0.00031 79 2S -0.00093 0.00040 0.00023 -0.00090 -0.00038 80 8 H 1S -0.00012 0.00000 0.00050 0.00068 0.00031 81 2S -0.00093 0.00040 -0.00023 0.00090 -0.00038 82 9 O 1S 0.00014 -0.00120 0.00000 0.00000 0.00052 83 2S -0.00017 0.00250 0.00000 0.00000 -0.00080 84 2PX 0.00000 0.00000 0.00827 -0.00386 0.00000 85 2PY 0.00065 -0.00738 0.00000 0.00000 0.00317 86 2PZ -0.00147 0.00668 0.00000 0.00000 -0.00602 87 3S -0.00088 0.00283 0.00000 0.00000 -0.00014 88 3PX 0.00000 0.00000 0.00546 -0.00247 0.00000 89 3PY 0.00050 -0.00563 0.00000 0.00000 0.00163 90 3PZ -0.00136 0.00423 0.00000 0.00000 -0.00366 91 4XX -0.00004 -0.00010 0.00000 0.00000 0.00017 92 4YY -0.00004 -0.00010 0.00000 0.00000 0.00003 93 4ZZ 0.00016 0.00016 0.00000 0.00000 -0.00035 94 4XY 0.00000 0.00000 -0.00007 0.00005 0.00000 95 4XZ 0.00000 0.00000 0.00050 -0.00024 0.00000 96 4YZ 0.00004 -0.00024 0.00000 0.00000 0.00049 97 10 H 1S -0.00960 0.01686 0.00000 0.00000 0.00000 98 2S -0.01119 0.01989 0.00000 0.00000 0.00000 99 11 O 1S 0.00014 -0.00120 0.00000 0.00000 -0.00052 100 2S -0.00017 0.00250 0.00000 0.00000 0.00080 101 2PX 0.00000 0.00000 -0.00827 -0.00386 0.00000 102 2PY -0.00065 0.00738 0.00000 0.00000 0.00317 103 2PZ -0.00147 0.00668 0.00000 0.00000 0.00602 104 3S -0.00088 0.00283 0.00000 0.00000 0.00014 105 3PX 0.00000 0.00000 -0.00546 -0.00247 0.00000 106 3PY -0.00050 0.00563 0.00000 0.00000 0.00163 107 3PZ -0.00136 0.00423 0.00000 0.00000 0.00366 108 4XX -0.00004 -0.00010 0.00000 0.00000 -0.00017 109 4YY -0.00004 -0.00010 0.00000 0.00000 -0.00003 110 4ZZ 0.00016 0.00016 0.00000 0.00000 0.00035 111 4XY 0.00000 0.00000 -0.00007 -0.00005 0.00000 112 4XZ 0.00000 0.00000 -0.00050 -0.00024 0.00000 113 4YZ -0.00004 0.00024 0.00000 0.00000 0.00049 114 12 H 1S -0.00291 0.00143 0.00000 0.00000 0.00167 115 2S -0.00369 0.00115 0.00000 0.00000 0.00310 116 13 H 1S -0.00012 0.00000 -0.00050 0.00068 -0.00031 117 2S -0.00093 0.00040 0.00023 0.00090 0.00038 118 14 H 1S -0.00012 0.00000 0.00050 -0.00068 -0.00031 119 2S -0.00093 0.00040 -0.00023 -0.00090 0.00038 46 47 48 49 50 46 4 C 1S 2.05316 47 2S -0.07074 0.35238 48 2PX 0.00000 0.00000 0.28827 49 2PY 0.00886 -0.01268 0.00000 0.41563 50 2PZ -0.00159 0.00324 0.00000 -0.02094 0.40621 51 3S -0.14071 0.24386 0.00000 -0.06440 0.01836 52 3PX 0.00000 0.00000 0.16559 0.00000 0.00000 53 3PY 0.00785 -0.00786 0.00000 0.05575 -0.01283 54 3PZ -0.05159 0.07613 0.00000 -0.01107 -0.00553 55 4XX -0.00963 -0.01887 0.00000 -0.00075 0.00724 56 4YY -0.01431 -0.00825 0.00000 -0.00527 0.01819 57 4ZZ -0.01440 -0.00557 0.00000 0.00833 -0.01592 58 4XY 0.00000 0.00000 -0.00185 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00853 0.00000 0.00000 60 4YZ 0.00093 -0.00357 0.00000 0.01317 0.01024 61 5 C 1S 0.01115 -0.02043 0.00000 -0.05280 -0.03839 62 2S -0.02065 0.03496 0.00000 0.09981 0.07075 63 2PX 0.00000 0.00000 0.02637 0.00000 0.00000 64 2PY 0.04788 -0.10559 0.00000 -0.18998 -0.15294 65 2PZ 0.04025 -0.08397 0.00000 -0.15559 -0.11045 66 3S 0.00388 0.00231 0.00000 0.21016 0.14200 67 3PX 0.00000 0.00000 0.02104 0.00000 0.00000 68 3PY 0.00573 -0.02268 0.00000 -0.11955 -0.11420 69 3PZ 0.01233 -0.03021 0.00000 -0.11679 -0.06244 70 4XX 0.00213 -0.00453 0.00000 -0.00477 -0.00454 71 4YY -0.00303 0.00535 0.00000 -0.00471 0.00709 72 4ZZ -0.00166 0.00173 0.00000 0.00373 -0.00708 73 4XY 0.00000 0.00000 -0.00664 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00536 0.00000 0.00000 75 4YZ -0.00478 0.00944 0.00000 0.00779 0.00420 76 6 H 1S 0.00549 -0.01791 0.00000 -0.03124 -0.01018 77 2S 0.01168 -0.02870 0.00000 -0.08759 0.00007 78 7 H 1S 0.00708 -0.01832 0.00463 -0.01593 -0.02270 79 2S 0.01012 -0.02073 0.02454 -0.03384 -0.04679 80 8 H 1S 0.00708 -0.01832 -0.00463 -0.01593 -0.02270 81 2S 0.01012 -0.02073 -0.02454 -0.03384 -0.04679 82 9 O 1S 0.01112 -0.01227 0.00000 -0.00863 0.04618 83 2S -0.01966 0.02297 0.00000 0.02123 -0.10979 84 2PX 0.00000 0.00000 0.26817 0.00000 0.00000 85 2PY 0.01920 -0.03452 0.00000 0.05063 0.11494 86 2PZ -0.09826 0.21283 0.00000 0.09518 -0.35662 87 3S -0.00824 -0.03498 0.00000 -0.00911 -0.02064 88 3PX 0.00000 0.00000 0.16501 0.00000 0.00000 89 3PY 0.01172 -0.01873 0.00000 0.01740 0.06805 90 3PZ -0.05840 0.11669 0.00000 0.04619 -0.19766 91 4XX 0.00385 -0.00441 0.00000 -0.00024 0.00270 92 4YY 0.00313 -0.00359 0.00000 -0.00480 0.00182 93 4ZZ -0.00903 0.01895 0.00000 0.00920 -0.01980 94 4XY 0.00000 0.00000 -0.00341 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.01847 0.00000 0.00000 96 4YZ 0.00310 -0.00561 0.00000 0.01080 0.00891 97 10 H 1S 0.01279 -0.03174 0.00000 0.03161 -0.02871 98 2S 0.01712 -0.04331 0.00000 0.06766 -0.08954 99 11 O 1S -0.00049 0.00119 0.00000 -0.00292 0.00023 100 2S 0.00048 -0.00109 0.00000 0.00232 0.00007 101 2PX 0.00000 0.00000 -0.08550 0.00000 0.00000 102 2PY 0.00228 -0.00675 0.00000 0.01607 0.00736 103 2PZ 0.00415 -0.00536 0.00000 0.01123 -0.00637 104 3S 0.00361 -0.00867 0.00000 0.03226 -0.00805 105 3PX 0.00000 0.00000 -0.06929 0.00000 0.00000 106 3PY 0.00074 -0.00396 0.00000 0.01390 0.00105 107 3PZ 0.00355 -0.00530 0.00000 0.01579 -0.00923 108 4XX -0.00034 0.00077 0.00000 -0.00164 0.00025 109 4YY -0.00028 0.00048 0.00000 -0.00150 0.00015 110 4ZZ -0.00018 0.00065 0.00000 -0.00083 -0.00023 111 4XY 0.00000 0.00000 0.00057 0.00000 0.00000 112 4XZ 0.00000 0.00000 -0.00291 0.00000 0.00000 113 4YZ 0.00046 -0.00113 0.00000 0.00300 -0.00076 114 12 H 1S 0.00386 -0.00834 0.00000 0.01435 -0.00632 115 2S 0.00978 -0.02011 0.00000 0.03893 -0.01449 116 13 H 1S -0.00137 0.00274 -0.00807 -0.00450 0.00203 117 2S 0.00041 -0.00072 0.00266 0.00074 -0.00052 118 14 H 1S -0.00137 0.00274 0.00807 -0.00450 0.00203 119 2S 0.00041 -0.00072 -0.00266 0.00074 -0.00052 51 52 53 54 55 51 3S 0.22081 52 3PX 0.00000 0.09741 53 3PY -0.04259 0.00000 0.08493 54 3PZ 0.05964 0.00000 -0.01363 0.03351 55 4XX -0.01101 0.00000 0.00050 -0.00395 0.00134 56 4YY -0.00336 0.00000 0.00244 -0.00272 0.00095 57 4ZZ -0.00768 0.00000 -0.00219 -0.00006 -0.00021 58 4XY 0.00000 -0.00071 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00662 0.00000 0.00000 0.00000 60 4YZ 0.00218 0.00000 -0.01315 0.00128 0.00039 61 5 C 1S -0.00592 0.00000 0.01459 -0.00643 0.00104 62 2S 0.02173 0.00000 -0.01413 0.01509 -0.00239 63 2PX 0.00000 -0.00757 0.00000 0.00000 0.00000 64 2PY -0.04573 0.00000 -0.00504 -0.00902 0.00249 65 2PZ -0.07596 0.00000 0.05182 -0.03300 0.00283 66 3S 0.01069 0.00000 -0.09403 0.01423 -0.00003 67 3PX 0.00000 0.00297 0.00000 0.00000 0.00000 68 3PY 0.00107 0.00000 0.00777 0.00303 -0.00057 69 3PZ -0.02966 0.00000 0.04162 -0.01384 0.00085 70 4XX -0.00388 0.00000 0.00136 -0.00153 0.00017 71 4YY 0.00581 0.00000 -0.00372 0.00217 -0.00018 72 4ZZ -0.00052 0.00000 0.00327 -0.00025 -0.00020 73 4XY 0.00000 -0.00373 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00458 0.00000 0.00000 0.00000 75 4YZ 0.00510 0.00000 0.00159 0.00103 -0.00037 76 6 H 1S 0.00945 0.00000 -0.02932 0.01202 -0.00026 77 2S -0.00564 0.00000 0.00131 0.00149 0.00086 78 7 H 1S -0.02239 0.01526 0.01767 -0.00786 0.00010 79 2S -0.02703 0.02768 0.03455 -0.01274 0.00032 80 8 H 1S -0.02239 -0.01526 0.01767 -0.00786 0.00010 81 2S -0.02703 -0.02768 0.03455 -0.01274 0.00032 82 9 O 1S 0.02044 0.00000 -0.00014 0.00398 0.00404 83 2S -0.05778 0.00000 -0.00090 0.01126 -0.00900 84 2PX 0.00000 0.17406 0.00000 0.00000 0.00000 85 2PY -0.09497 0.00000 0.22857 -0.05453 0.00426 86 2PZ 0.13166 0.00000 0.08029 0.03766 -0.01525 87 3S -0.10620 0.00000 -0.02024 0.01083 -0.00580 88 3PX 0.00000 0.10991 0.00000 0.00000 0.00000 89 3PY -0.06120 0.00000 0.15987 -0.03729 0.00249 90 3PZ 0.07378 0.00000 0.05062 0.02270 -0.00795 91 4XX -0.00232 0.00000 0.00040 -0.00131 0.00036 92 4YY 0.00032 0.00000 -0.00244 -0.00109 0.00035 93 4ZZ 0.01291 0.00000 0.00484 0.00360 -0.00112 94 4XY 0.00000 -0.00206 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.01140 0.00000 0.00000 0.00000 96 4YZ -0.00719 0.00000 0.00860 -0.00329 0.00044 97 10 H 1S -0.06385 0.00000 0.00758 0.00503 -0.00062 98 2S -0.07817 0.00000 0.00921 0.00346 -0.00084 99 11 O 1S -0.00171 0.00000 0.00093 0.00201 0.00003 100 2S -0.00188 0.00000 0.00194 -0.00387 -0.00008 101 2PX 0.00000 -0.03996 0.00000 0.00000 0.00000 102 2PY -0.01582 0.00000 -0.01721 -0.08529 -0.00109 103 2PZ -0.08648 0.00000 0.04722 0.02020 0.00083 104 3S 0.00306 0.00000 0.00716 -0.01413 -0.00022 105 3PX 0.00000 -0.03224 0.00000 0.00000 0.00000 106 3PY -0.00835 0.00000 -0.01343 -0.05809 -0.00091 107 3PZ -0.05559 0.00000 0.03483 0.01127 0.00049 108 4XX 0.00147 0.00000 -0.00008 0.00035 -0.00001 109 4YY 0.00101 0.00000 -0.00142 -0.00065 -0.00003 110 4ZZ -0.00410 0.00000 0.00373 0.00127 0.00005 111 4XY 0.00000 0.00033 0.00000 0.00000 0.00000 112 4XZ 0.00000 -0.00144 0.00000 0.00000 0.00000 113 4YZ -0.00320 0.00000 0.00081 -0.00412 -0.00002 114 12 H 1S -0.02235 0.00000 0.00034 -0.01880 0.00001 115 2S -0.03498 0.00000 0.00160 -0.01009 0.00045 116 13 H 1S -0.00011 -0.00672 0.00306 0.00534 -0.00005 117 2S -0.00911 -0.00106 0.00629 0.01055 0.00014 118 14 H 1S -0.00011 0.00672 0.00306 0.00534 -0.00005 119 2S -0.00911 0.00106 0.00629 0.01055 0.00014 56 57 58 59 60 56 4YY 0.00219 57 4ZZ -0.00149 0.00250 58 4XY 0.00000 0.00000 0.00092 59 4XZ 0.00000 0.00000 -0.00095 0.00222 60 4YZ -0.00030 0.00041 0.00000 0.00000 0.00443 61 5 C 1S -0.00250 -0.00131 0.00000 0.00000 -0.00863 62 2S 0.00392 0.00161 0.00000 0.00000 0.01607 63 2PX 0.00000 0.00000 0.00723 0.00728 0.00000 64 2PY 0.00742 -0.00363 0.00000 0.00000 -0.01676 65 2PZ -0.00612 0.00844 0.00000 0.00000 -0.01324 66 3S 0.00137 0.00610 0.00000 0.00000 0.04091 67 3PX 0.00000 0.00000 0.00418 0.00143 0.00000 68 3PY 0.00264 -0.00268 0.00000 0.00000 -0.01226 69 3PZ -0.00166 0.00215 0.00000 0.00000 -0.01289 70 4XX -0.00031 0.00048 0.00000 0.00000 -0.00015 71 4YY 0.00057 -0.00071 0.00000 0.00000 -0.00004 72 4ZZ -0.00033 0.00029 0.00000 0.00000 -0.00052 73 4XY 0.00000 0.00000 0.00022 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00045 0.00075 0.00000 75 4YZ -0.00050 0.00008 0.00000 0.00000 0.00029 76 6 H 1S 0.00806 -0.00465 0.00000 0.00000 0.00069 77 2S 0.00924 -0.00665 0.00000 0.00000 -0.01083 78 7 H 1S -0.00139 0.00414 -0.00408 -0.00465 0.00055 79 2S -0.00187 0.00288 -0.00275 -0.00712 -0.00640 80 8 H 1S -0.00139 0.00414 0.00408 0.00465 0.00055 81 2S -0.00187 0.00288 0.00275 0.00712 -0.00640 82 9 O 1S 0.00519 -0.01258 0.00000 0.00000 0.00470 83 2S -0.01208 0.02398 0.00000 0.00000 -0.00953 84 2PX 0.00000 0.00000 0.01348 -0.03385 0.00000 85 2PY 0.01943 -0.01577 0.00000 0.00000 -0.04439 86 2PZ -0.01666 0.00235 0.00000 0.00000 -0.01879 87 3S -0.00914 0.02694 0.00000 0.00000 -0.00687 88 3PX 0.00000 0.00000 0.01067 -0.02469 0.00000 89 3PY 0.01338 -0.01107 0.00000 0.00000 -0.03253 90 3PZ -0.00866 -0.00009 0.00000 0.00000 -0.01146 91 4XX 0.00028 -0.00031 0.00000 0.00000 0.00023 92 4YY 0.00027 -0.00046 0.00000 0.00000 0.00054 93 4ZZ -0.00099 -0.00023 0.00000 0.00000 -0.00075 94 4XY 0.00000 0.00000 0.00001 0.00018 0.00000 95 4XZ 0.00000 0.00000 0.00050 -0.00159 0.00000 96 4YZ 0.00092 -0.00054 0.00000 0.00000 -0.00103 97 10 H 1S -0.00410 0.00788 0.00000 0.00000 -0.00539 98 2S -0.00924 0.01187 0.00000 0.00000 -0.00316 99 11 O 1S 0.00016 -0.00034 0.00000 0.00000 0.00053 100 2S -0.00051 0.00044 0.00000 0.00000 -0.00100 101 2PX 0.00000 0.00000 0.00646 -0.00895 0.00000 102 2PY -0.00147 0.00407 0.00000 0.00000 -0.00281 103 2PZ -0.00209 0.00067 0.00000 0.00000 0.00125 104 3S -0.00031 0.00141 0.00000 0.00000 -0.00384 105 3PX 0.00000 0.00000 0.00611 -0.00798 0.00000 106 3PY -0.00181 0.00351 0.00000 0.00000 -0.00213 107 3PZ -0.00110 0.00043 0.00000 0.00000 -0.00039 108 4XX 0.00005 -0.00013 0.00000 0.00000 -0.00013 109 4YY 0.00005 -0.00004 0.00000 0.00000 0.00015 110 4ZZ -0.00002 -0.00017 0.00000 0.00000 -0.00012 111 4XY 0.00000 0.00000 -0.00006 0.00003 0.00000 112 4XZ 0.00000 0.00000 0.00005 -0.00014 0.00000 113 4YZ 0.00014 0.00009 0.00000 0.00000 -0.00007 114 12 H 1S 0.00071 0.00064 0.00000 0.00000 0.00026 115 2S 0.00121 0.00101 0.00000 0.00000 0.00272 116 13 H 1S 0.00001 -0.00051 0.00139 -0.00140 -0.00007 117 2S 0.00017 -0.00048 0.00079 -0.00081 0.00065 118 14 H 1S 0.00001 -0.00051 -0.00139 0.00140 -0.00007 119 2S 0.00017 -0.00048 -0.00079 0.00081 0.00065 61 62 63 64 65 61 5 C 1S 2.05251 62 2S -0.05573 0.30429 63 2PX 0.00000 0.00000 0.38376 64 2PY 0.00611 -0.00713 0.00000 0.39907 65 2PZ 0.00847 -0.01168 0.00000 0.00469 0.40204 66 3S -0.20725 0.32780 0.00000 -0.14015 -0.14174 67 3PX 0.00000 0.00000 0.17137 0.00000 0.00000 68 3PY 0.00689 -0.00702 0.00000 0.22303 0.03071 69 3PZ 0.00984 -0.01435 0.00000 0.04690 0.21912 70 4XX -0.01876 0.00057 0.00000 -0.00197 0.01749 71 4YY -0.01749 -0.00265 0.00000 0.00864 -0.01812 72 4ZZ -0.01802 -0.00147 0.00000 -0.00139 0.00546 73 4XY 0.00000 0.00000 0.00079 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.02380 0.00000 0.00000 75 4YZ 0.00097 -0.00258 0.00000 -0.01878 0.00064 76 6 H 1S -0.05320 0.10320 0.00000 0.22177 -0.14068 77 2S -0.00053 0.01251 0.00000 0.23126 -0.09680 78 7 H 1S -0.05126 0.09989 -0.21052 -0.00831 0.15335 79 2S -0.00372 0.01944 -0.20236 0.00184 0.15481 80 8 H 1S -0.05126 0.09989 0.21052 -0.00831 0.15335 81 2S -0.00372 0.01944 0.20236 0.00184 0.15481 82 9 O 1S -0.00262 0.00549 0.00000 -0.00206 -0.01054 83 2S 0.00716 -0.01430 0.00000 0.00480 0.03174 84 2PX 0.00000 0.00000 -0.02353 0.00000 0.00000 85 2PY 0.03458 -0.06328 0.00000 0.05441 0.08357 86 2PZ 0.02262 -0.04258 0.00000 0.05322 0.06164 87 3S 0.00032 -0.00291 0.00000 0.00428 0.01515 88 3PX 0.00000 0.00000 -0.01806 0.00000 0.00000 89 3PY 0.02756 -0.05240 0.00000 0.04996 0.06917 90 3PZ 0.01414 -0.02693 0.00000 0.03709 0.04036 91 4XX -0.00003 -0.00031 0.00000 -0.00093 0.00190 92 4YY 0.00026 -0.00025 0.00000 0.00188 0.00133 93 4ZZ 0.00054 -0.00088 0.00000 -0.00177 -0.00030 94 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 95 4XZ 0.00000 0.00000 -0.00008 0.00000 0.00000 96 4YZ -0.00020 0.00025 0.00000 -0.00265 -0.00216 97 10 H 1S 0.00518 -0.01301 0.00000 0.02158 -0.00195 98 2S 0.00300 -0.00761 0.00000 0.02317 0.01483 99 11 O 1S -0.00021 0.00089 0.00000 -0.00018 -0.00030 100 2S 0.00061 -0.00236 0.00000 0.00310 0.00045 101 2PX 0.00000 0.00000 0.01664 0.00000 0.00000 102 2PY 0.00411 -0.01119 0.00000 0.00349 0.00294 103 2PZ -0.00030 0.00176 0.00000 -0.00008 -0.00454 104 3S 0.00272 -0.00547 0.00000 -0.00663 0.00942 105 3PX 0.00000 0.00000 0.01579 0.00000 0.00000 106 3PY 0.00284 -0.00866 0.00000 0.00281 0.00262 107 3PZ 0.00090 -0.00057 0.00000 -0.00067 0.00064 108 4XX 0.00005 -0.00036 0.00000 0.00109 0.00026 109 4YY -0.00020 0.00015 0.00000 0.00040 -0.00048 110 4ZZ 0.00021 -0.00038 0.00000 0.00112 0.00039 111 4XY 0.00000 0.00000 -0.00014 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00047 0.00000 0.00000 113 4YZ -0.00009 -0.00005 0.00000 -0.00082 -0.00003 114 12 H 1S -0.00112 0.00153 0.00000 -0.00390 -0.00358 115 2S -0.00472 0.00920 0.00000 -0.01733 -0.01298 116 13 H 1S -0.00002 -0.00011 0.00210 0.00045 0.00096 117 2S -0.00102 0.00204 -0.00044 -0.00189 -0.00229 118 14 H 1S -0.00002 -0.00011 -0.00210 0.00045 0.00096 119 2S -0.00102 0.00204 0.00044 -0.00189 -0.00229 66 67 68 69 70 66 3S 0.53912 67 3PX 0.00000 0.07828 68 3PY -0.10884 0.00000 0.13520 69 3PZ -0.12443 0.00000 0.04596 0.13155 70 4XX -0.00158 0.00000 -0.00010 0.00882 0.00098 71 4YY 0.00016 0.00000 0.00361 -0.00814 -0.00073 72 4ZZ -0.00376 0.00000 0.00040 0.00306 0.00040 73 4XY 0.00000 0.00033 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.01033 0.00000 0.00000 0.00000 75 4YZ 0.00084 0.00000 -0.00954 -0.00111 0.00008 76 6 H 1S 0.08410 0.00000 0.11196 -0.05373 -0.00673 77 2S -0.05944 0.00000 0.12097 -0.01816 -0.00607 78 7 H 1S 0.06107 -0.09333 0.00587 0.07979 0.00742 79 2S -0.04402 -0.08726 0.01464 0.08673 0.00665 80 8 H 1S 0.06107 0.09333 0.00587 0.07979 0.00742 81 2S -0.04402 0.08726 0.01464 0.08673 0.00665 82 9 O 1S 0.00559 0.00000 0.00518 -0.00467 -0.00050 83 2S -0.02106 0.00000 -0.00673 0.01340 0.00143 84 2PX 0.00000 0.01932 0.00000 0.00000 0.00000 85 2PY -0.31608 0.00000 0.04600 0.10266 0.00000 86 2PZ -0.18642 0.00000 0.09164 0.05620 0.00111 87 3S 0.01997 0.00000 -0.02552 0.00156 0.00092 88 3PX 0.00000 0.01349 0.00000 0.00000 0.00000 89 3PY -0.23918 0.00000 0.04112 0.07968 0.00036 90 3PZ -0.11747 0.00000 0.05741 0.03729 0.00073 91 4XX 0.00053 0.00000 -0.00078 0.00067 0.00011 92 4YY 0.00160 0.00000 0.00085 0.00034 0.00009 93 4ZZ -0.00789 0.00000 0.00341 0.00096 -0.00008 94 4XY 0.00000 0.00018 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00142 0.00000 0.00000 0.00000 96 4YZ -0.00417 0.00000 -0.00221 -0.00017 -0.00016 97 10 H 1S -0.01594 0.00000 0.00272 0.00009 -0.00113 98 2S -0.00551 0.00000 0.00599 0.00533 -0.00015 99 11 O 1S -0.00052 0.00000 0.00130 -0.00014 0.00012 100 2S -0.00228 0.00000 -0.00036 0.00133 -0.00019 101 2PX 0.00000 0.00649 0.00000 0.00000 0.00000 102 2PY 0.00483 0.00000 -0.01618 -0.00318 -0.00105 103 2PZ -0.00951 0.00000 0.00305 0.00408 0.00008 104 3S -0.01064 0.00000 -0.00660 0.00442 -0.00004 105 3PX 0.00000 0.00809 0.00000 0.00000 0.00000 106 3PY 0.00140 0.00000 -0.01086 -0.00166 -0.00077 107 3PZ -0.01270 0.00000 0.00233 0.00469 0.00013 108 4XX -0.00150 0.00000 0.00084 0.00048 -0.00001 109 4YY 0.00125 0.00000 0.00003 -0.00050 -0.00001 110 4ZZ -0.00314 0.00000 0.00129 0.00114 0.00002 111 4XY 0.00000 -0.00016 0.00000 0.00000 0.00000 112 4XZ 0.00000 -0.00016 0.00000 0.00000 0.00000 113 4YZ 0.00130 0.00000 -0.00120 -0.00059 -0.00001 114 12 H 1S 0.01694 0.00000 -0.00739 -0.00703 -0.00003 115 2S 0.04124 0.00000 -0.01540 -0.01730 0.00007 116 13 H 1S -0.00277 0.00391 0.00157 0.00138 0.00003 117 2S 0.00304 0.00285 0.00034 -0.00114 0.00006 118 14 H 1S -0.00277 -0.00391 0.00157 0.00138 0.00003 119 2S 0.00304 -0.00285 0.00034 -0.00114 0.00006 71 72 73 74 75 71 4YY 0.00147 72 4ZZ -0.00025 0.00047 73 4XY 0.00000 0.00000 0.00019 74 4XZ 0.00000 0.00000 0.00020 0.00165 75 4YZ -0.00041 0.00019 0.00000 0.00000 0.00102 76 6 H 1S 0.01105 -0.00327 0.00000 0.00000 -0.01185 77 2S 0.01091 -0.00270 0.00000 0.00000 -0.01105 78 7 H 1S -0.00808 0.00220 -0.00087 -0.01352 -0.00021 79 2S -0.00755 0.00281 -0.00105 -0.01358 0.00044 80 8 H 1S -0.00808 0.00220 0.00087 0.01352 -0.00021 81 2S -0.00755 0.00281 0.00105 0.01358 0.00044 82 9 O 1S -0.00014 -0.00094 0.00000 0.00000 -0.00029 83 2S -0.00079 0.00235 0.00000 0.00000 0.00054 84 2PX 0.00000 0.00000 -0.00308 -0.00913 0.00000 85 2PY -0.00201 0.00566 0.00000 0.00000 0.00109 86 2PZ -0.00601 0.01013 0.00000 0.00000 0.00407 87 3S 0.00161 -0.00042 0.00000 0.00000 -0.00133 88 3PX 0.00000 0.00000 -0.00141 -0.00601 0.00000 89 3PY -0.00144 0.00417 0.00000 0.00000 0.00050 90 3PZ -0.00342 0.00571 0.00000 0.00000 0.00198 91 4XX -0.00015 -0.00004 0.00000 0.00000 -0.00002 92 4YY -0.00001 -0.00015 0.00000 0.00000 -0.00017 93 4ZZ -0.00032 0.00063 0.00000 0.00000 0.00054 94 4XY 0.00000 0.00000 0.00007 0.00013 0.00000 95 4XZ 0.00000 0.00000 -0.00030 -0.00050 0.00000 96 4YZ -0.00008 0.00014 0.00000 0.00000 0.00013 97 10 H 1S 0.00083 0.00002 0.00000 0.00000 -0.00215 98 2S -0.00113 0.00102 0.00000 0.00000 -0.00221 99 11 O 1S 0.00002 0.00004 0.00000 0.00000 -0.00007 100 2S 0.00021 -0.00017 0.00000 0.00000 0.00002 101 2PX 0.00000 0.00000 0.00405 0.00290 0.00000 102 2PY 0.00209 -0.00034 0.00000 0.00000 0.00011 103 2PZ 0.00024 -0.00013 0.00000 0.00000 -0.00052 104 3S -0.00107 0.00074 0.00000 0.00000 0.00073 105 3PX 0.00000 0.00000 0.00333 0.00242 0.00000 106 3PY 0.00149 -0.00019 0.00000 0.00000 0.00006 107 3PZ -0.00031 0.00032 0.00000 0.00000 -0.00019 108 4XX 0.00005 0.00000 0.00000 0.00000 -0.00003 109 4YY 0.00006 -0.00004 0.00000 0.00000 -0.00002 110 4ZZ 0.00004 0.00002 0.00000 0.00000 -0.00004 111 4XY 0.00000 0.00000 -0.00002 -0.00002 0.00000 112 4XZ 0.00000 0.00000 0.00013 0.00011 0.00000 113 4YZ -0.00005 0.00006 0.00000 0.00000 0.00006 114 12 H 1S -0.00031 0.00020 0.00000 0.00000 0.00010 115 2S -0.00140 0.00044 0.00000 0.00000 0.00038 116 13 H 1S 0.00000 -0.00001 0.00037 0.00024 0.00004 117 2S -0.00024 0.00001 -0.00005 -0.00016 0.00000 118 14 H 1S 0.00000 -0.00001 -0.00037 -0.00024 0.00004 119 2S -0.00024 0.00001 0.00005 0.00016 0.00000 76 77 78 79 80 76 6 H 1S 0.21088 77 2S 0.17148 0.18023 78 7 H 1S -0.02388 -0.03917 0.21210 79 2S -0.04714 -0.03380 0.18167 0.17980 80 8 H 1S -0.02388 -0.03917 -0.02143 -0.04562 0.21210 81 2S -0.04714 -0.03380 -0.04562 -0.04884 0.18167 82 9 O 1S 0.00344 -0.00535 -0.00229 -0.00241 -0.00229 83 2S -0.01179 0.00615 0.00778 0.00937 0.00778 84 2PX 0.00000 0.00000 0.03163 0.07731 -0.03163 85 2PY -0.02234 0.09980 0.01245 0.06938 0.01245 86 2PZ -0.02273 -0.02463 0.01761 0.05186 0.01761 87 3S 0.00336 0.02620 0.00239 -0.00542 0.00239 88 3PX 0.00000 0.00000 0.02156 0.05385 -0.02156 89 3PY -0.01546 0.07352 0.00987 0.05210 0.00987 90 3PZ -0.01174 -0.01049 0.01093 0.03177 0.01093 91 4XX -0.00132 -0.00127 0.00064 0.00059 0.00064 92 4YY 0.00059 -0.00023 0.00030 -0.00008 0.00030 93 4ZZ -0.00239 -0.00387 0.00024 0.00194 0.00024 94 4XY 0.00000 0.00000 -0.00064 -0.00091 0.00064 95 4XZ 0.00000 0.00000 0.00130 0.00368 -0.00130 96 4YZ -0.00083 0.00232 -0.00056 0.00078 -0.00056 97 10 H 1S 0.01106 0.01664 -0.00562 -0.00085 -0.00562 98 2S 0.00589 0.00199 0.00392 0.00672 0.00392 99 11 O 1S 0.00030 -0.00078 0.00012 -0.00022 0.00012 100 2S 0.00099 0.00344 -0.00064 0.00010 -0.00064 101 2PX 0.00000 0.00000 -0.01571 -0.01203 0.01571 102 2PY 0.00248 0.02263 -0.00325 0.00480 -0.00325 103 2PZ 0.00250 -0.00197 -0.00132 -0.00350 -0.00132 104 3S -0.00994 -0.00189 0.00285 0.00762 0.00285 105 3PX 0.00000 0.00000 -0.01381 -0.00933 0.01381 106 3PY 0.00161 0.01624 -0.00236 0.00358 -0.00236 107 3PZ -0.00121 -0.00223 0.00033 0.00068 0.00033 108 4XX 0.00043 0.00079 -0.00006 0.00011 -0.00006 109 4YY 0.00049 0.00016 -0.00016 -0.00032 -0.00016 110 4ZZ 0.00038 0.00075 -0.00002 0.00018 -0.00002 111 4XY 0.00000 0.00000 0.00011 0.00005 -0.00011 112 4XZ 0.00000 0.00000 -0.00052 -0.00068 0.00052 113 4YZ -0.00050 -0.00026 0.00008 0.00037 0.00008 114 12 H 1S -0.00103 -0.00483 -0.00020 -0.00026 -0.00020 115 2S -0.00483 -0.01953 -0.00028 -0.00396 -0.00028 116 13 H 1S -0.00020 -0.00028 -0.00124 0.00061 0.00194 117 2S -0.00026 -0.00396 0.00061 0.00108 -0.00056 118 14 H 1S -0.00020 -0.00028 0.00194 -0.00056 -0.00124 119 2S -0.00026 -0.00396 -0.00056 -0.00417 0.00061 81 82 83 84 85 81 2S 0.17980 82 9 O 1S -0.00241 2.07783 83 2S 0.00937 -0.17893 0.49356 84 2PX -0.07731 0.00000 0.00000 0.60083 85 2PY 0.06938 -0.00749 0.01713 0.00000 0.79305 86 2PZ 0.05186 0.03961 -0.07220 0.00000 0.05712 87 3S -0.00542 -0.24118 0.58130 0.00000 0.00759 88 3PX -0.05385 0.00000 0.00000 0.42271 0.00000 89 3PY 0.05210 -0.00982 0.02057 0.00000 0.55792 90 3PZ 0.03177 0.03875 -0.06972 0.00000 0.04284 91 4XX 0.00059 -0.01316 -0.00746 0.00000 0.00079 92 4YY -0.00008 -0.01105 -0.01189 0.00000 -0.00690 93 4ZZ 0.00194 -0.01045 -0.01078 0.00000 0.00139 94 4XY 0.00091 0.00000 0.00000 -0.00413 0.00000 95 4XZ -0.00368 0.00000 0.00000 0.03132 0.00000 96 4YZ 0.00078 0.00011 -0.00075 0.00000 0.02982 97 10 H 1S -0.00085 -0.00436 0.00955 0.00000 -0.02994 98 2S 0.00672 -0.00278 0.01001 0.00000 -0.07545 99 11 O 1S -0.00022 -0.00010 0.00090 0.00000 -0.00358 100 2S 0.00010 0.00090 -0.00345 0.00000 0.00683 101 2PX 0.01203 0.00000 0.00000 0.08954 0.00000 102 2PY 0.00480 0.00358 -0.00683 0.00000 0.02643 103 2PZ -0.00350 -0.00218 0.00462 0.00000 -0.01521 104 3S 0.00762 0.00037 -0.00165 0.00000 0.05154 105 3PX 0.00933 0.00000 0.00000 0.08219 0.00000 106 3PY 0.00358 0.00131 -0.00182 0.00000 0.01481 107 3PZ 0.00068 -0.00057 0.00175 0.00000 0.00809 108 4XX 0.00011 0.00048 -0.00092 0.00000 0.00117 109 4YY -0.00032 0.00021 -0.00030 0.00000 -0.00249 110 4ZZ 0.00018 0.00047 -0.00084 0.00000 0.00233 111 4XY -0.00005 0.00000 0.00000 -0.00004 0.00000 112 4XZ 0.00068 0.00000 0.00000 0.00089 0.00000 113 4YZ 0.00037 0.00023 -0.00028 0.00000 0.00289 114 12 H 1S -0.00026 0.00030 0.00099 0.00000 -0.00248 115 2S -0.00396 -0.00078 0.00344 0.00000 -0.02263 116 13 H 1S -0.00056 0.00012 -0.00064 0.01571 0.00325 117 2S -0.00417 -0.00022 0.00010 0.01203 -0.00480 118 14 H 1S 0.00061 0.00012 -0.00064 -0.01571 0.00325 119 2S 0.00108 -0.00022 0.00010 -0.01203 -0.00480 86 87 88 89 90 86 2PZ 0.59356 87 3S -0.25110 0.74075 88 3PX 0.00000 0.00000 0.30076 89 3PY 0.04966 0.01166 0.00000 0.39417 90 3PZ 0.34396 -0.17429 0.00000 0.03516 0.20237 91 4XX -0.00278 -0.00768 0.00000 0.00039 -0.00118 92 4YY -0.00227 -0.01310 0.00000 -0.00488 -0.00080 93 4ZZ 0.04056 -0.02383 0.00000 0.00141 0.02362 94 4XY 0.00000 0.00000 -0.00268 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.02140 0.00000 0.00000 96 4YZ -0.00350 0.00005 0.00000 0.02035 -0.00177 97 10 H 1S 0.02775 0.02867 0.00000 -0.02695 0.02346 98 2S 0.08279 0.01366 0.00000 -0.06018 0.05444 99 11 O 1S -0.00218 0.00037 0.00000 -0.00131 -0.00057 100 2S 0.00462 -0.00165 0.00000 0.00182 0.00175 101 2PX 0.00000 0.00000 0.08219 0.00000 0.00000 102 2PY 0.01521 -0.05154 0.00000 0.01481 -0.00809 103 2PZ 0.00020 0.02748 0.00000 -0.01536 0.01147 104 3S 0.02748 -0.00986 0.00000 0.03286 0.01243 105 3PX 0.00000 0.00000 0.07383 0.00000 0.00000 106 3PY 0.01536 -0.03286 0.00000 0.00763 -0.00297 107 3PZ 0.01147 0.01243 0.00000 0.00297 0.01387 108 4XX 0.00060 -0.00117 0.00000 0.00096 0.00044 109 4YY -0.00081 -0.00088 0.00000 -0.00159 -0.00071 110 4ZZ 0.00135 -0.00013 0.00000 0.00149 0.00155 111 4XY 0.00000 0.00000 -0.00010 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00117 0.00000 0.00000 113 4YZ 0.00150 -0.00275 0.00000 0.00188 0.00015 114 12 H 1S 0.00250 -0.00994 0.00000 -0.00161 -0.00121 115 2S -0.00197 -0.00189 0.00000 -0.01624 -0.00223 116 13 H 1S -0.00132 0.00285 0.01381 0.00236 0.00033 117 2S -0.00350 0.00762 0.00933 -0.00358 0.00068 118 14 H 1S -0.00132 0.00285 -0.01381 0.00236 0.00033 119 2S -0.00350 0.00762 -0.00933 -0.00358 0.00068 91 92 93 94 95 91 4XX 0.00032 92 4YY 0.00035 0.00056 93 4ZZ 0.00000 0.00005 0.00314 94 4XY 0.00000 0.00000 0.00000 0.00005 95 4XZ 0.00000 0.00000 0.00000 -0.00026 0.00175 96 4YZ 0.00011 -0.00026 -0.00026 0.00000 0.00000 97 10 H 1S -0.00086 -0.00137 -0.00059 0.00000 0.00000 98 2S -0.00102 -0.00128 0.00265 0.00000 0.00000 99 11 O 1S 0.00048 0.00021 0.00047 0.00000 0.00000 100 2S -0.00092 -0.00030 -0.00084 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00004 0.00089 102 2PY -0.00117 0.00249 -0.00233 0.00000 0.00000 103 2PZ 0.00060 -0.00081 0.00135 0.00000 0.00000 104 3S -0.00117 -0.00088 -0.00013 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00010 0.00117 106 3PY -0.00096 0.00159 -0.00149 0.00000 0.00000 107 3PZ 0.00044 -0.00071 0.00155 0.00000 0.00000 108 4XX 0.00001 0.00001 0.00005 0.00000 0.00000 109 4YY 0.00001 0.00008 -0.00003 0.00000 0.00000 110 4ZZ 0.00005 -0.00003 0.00019 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 -0.00001 0.00001 112 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 113 4YZ 0.00000 0.00010 0.00003 0.00000 0.00000 114 12 H 1S 0.00043 0.00049 0.00038 0.00000 0.00000 115 2S 0.00079 0.00016 0.00075 0.00000 0.00000 116 13 H 1S -0.00006 -0.00016 -0.00002 0.00011 0.00052 117 2S 0.00011 -0.00032 0.00018 0.00005 0.00068 118 14 H 1S -0.00006 -0.00016 -0.00002 -0.00011 -0.00052 119 2S 0.00011 -0.00032 0.00018 -0.00005 -0.00068 96 97 98 99 100 96 4YZ 0.00144 97 10 H 1S -0.00029 0.21865 98 2S -0.00192 0.21864 0.25308 99 11 O 1S -0.00023 -0.00436 -0.00278 2.07783 100 2S 0.00028 0.00955 0.01001 -0.17893 0.49356 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00289 0.02994 0.07545 0.00749 -0.01713 103 2PZ -0.00150 0.02775 0.08279 0.03961 -0.07220 104 3S 0.00275 0.02867 0.01366 -0.24118 0.58130 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00188 0.02695 0.06018 0.00982 -0.02057 107 3PZ -0.00015 0.02346 0.05444 0.03875 -0.06972 108 4XX 0.00000 -0.00086 -0.00102 -0.01316 -0.00746 109 4YY -0.00010 -0.00137 -0.00128 -0.01105 -0.01189 110 4ZZ -0.00003 -0.00059 0.00265 -0.01045 -0.01078 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00023 0.00029 0.00192 -0.00011 0.00075 114 12 H 1S 0.00050 0.01106 0.00589 0.00344 -0.01179 115 2S 0.00026 0.01664 0.00199 -0.00535 0.00615 116 13 H 1S -0.00008 -0.00562 0.00392 -0.00229 0.00778 117 2S -0.00037 -0.00085 0.00672 -0.00241 0.00937 118 14 H 1S -0.00008 -0.00562 0.00392 -0.00229 0.00778 119 2S -0.00037 -0.00085 0.00672 -0.00241 0.00937 101 102 103 104 105 101 2PX 0.60083 102 2PY 0.00000 0.79305 103 2PZ 0.00000 -0.05712 0.59356 104 3S 0.00000 -0.00759 -0.25110 0.74075 105 3PX 0.42271 0.00000 0.00000 0.00000 0.30076 106 3PY 0.00000 0.55792 -0.04966 -0.01166 0.00000 107 3PZ 0.00000 -0.04284 0.34396 -0.17429 0.00000 108 4XX 0.00000 -0.00079 -0.00278 -0.00768 0.00000 109 4YY 0.00000 0.00690 -0.00227 -0.01310 0.00000 110 4ZZ 0.00000 -0.00139 0.04056 -0.02383 0.00000 111 4XY 0.00413 0.00000 0.00000 0.00000 0.00268 112 4XZ 0.03132 0.00000 0.00000 0.00000 0.02140 113 4YZ 0.00000 0.02982 0.00350 -0.00005 0.00000 114 12 H 1S 0.00000 0.02234 -0.02273 0.00336 0.00000 115 2S 0.00000 -0.09980 -0.02463 0.02620 0.00000 116 13 H 1S -0.03163 -0.01245 0.01761 0.00239 -0.02156 117 2S -0.07731 -0.06938 0.05186 -0.00542 -0.05385 118 14 H 1S 0.03163 -0.01245 0.01761 0.00239 0.02156 119 2S 0.07731 -0.06938 0.05186 -0.00542 0.05385 106 107 108 109 110 106 3PY 0.39417 107 3PZ -0.03516 0.20237 108 4XX -0.00039 -0.00118 0.00032 109 4YY 0.00488 -0.00080 0.00035 0.00056 110 4ZZ -0.00141 0.02362 0.00000 0.00005 0.00314 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.02035 0.00177 -0.00011 0.00026 0.00026 114 12 H 1S 0.01546 -0.01174 -0.00132 0.00059 -0.00239 115 2S -0.07352 -0.01049 -0.00127 -0.00023 -0.00387 116 13 H 1S -0.00987 0.01093 0.00064 0.00030 0.00024 117 2S -0.05210 0.03177 0.00059 -0.00008 0.00194 118 14 H 1S -0.00987 0.01093 0.00064 0.00030 0.00024 119 2S -0.05210 0.03177 0.00059 -0.00008 0.00194 111 112 113 114 115 111 4XY 0.00005 112 4XZ 0.00026 0.00175 113 4YZ 0.00000 0.00000 0.00144 114 12 H 1S 0.00000 0.00000 0.00083 0.21088 115 2S 0.00000 0.00000 -0.00232 0.17148 0.18023 116 13 H 1S -0.00064 -0.00130 0.00056 -0.02388 -0.03917 117 2S -0.00091 -0.00368 -0.00078 -0.04714 -0.03380 118 14 H 1S 0.00064 0.00130 0.00056 -0.02388 -0.03917 119 2S 0.00091 0.00368 -0.00078 -0.04714 -0.03380 116 117 118 119 116 13 H 1S 0.21210 117 2S 0.18167 0.17980 118 14 H 1S -0.02143 -0.04562 0.21210 119 2S -0.04562 -0.04884 0.18167 0.17980 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05251 2 2S -0.01221 0.30429 3 2PX 0.00000 0.00000 0.38376 4 2PY 0.00000 0.00000 0.00000 0.39907 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40204 6 3S -0.03819 0.26627 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09764 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12707 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12485 10 4XX -0.00148 0.00040 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00188 0.00000 0.00000 0.00000 12 4ZZ -0.00143 -0.00105 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00014 0.00000 -0.00062 -0.00043 17 2S -0.00014 0.00403 0.00000 0.01451 0.00957 18 2PX 0.00000 0.00000 0.00159 0.00000 0.00000 19 2PY -0.00069 0.01371 0.00000 0.02295 0.02339 20 2PZ -0.00041 0.00806 0.00000 0.02299 0.00711 21 3S -0.00027 0.00591 0.00000 0.00773 0.01065 22 3PX 0.00000 0.00000 -0.00138 0.00000 0.00000 23 3PY 0.00118 -0.00537 0.00000 0.00032 -0.01055 24 3PZ -0.00043 0.00475 0.00000 0.00184 -0.00042 25 4XX 0.00000 -0.00011 0.00000 -0.00015 -0.00014 26 4YY -0.00002 0.00057 0.00000 -0.00095 0.00109 27 4ZZ -0.00001 0.00018 0.00000 0.00061 -0.00056 28 4XY 0.00000 0.00000 0.00055 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00046 0.00000 0.00000 30 4YZ -0.00011 0.00228 0.00000 0.00266 0.00143 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 0.00000 -0.00030 -0.00001 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00030 0.00000 -0.00090 -0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00003 -0.00002 36 3S 0.00017 -0.00318 0.00000 -0.00632 -0.00083 37 3PX 0.00000 0.00000 -0.00070 0.00000 0.00000 38 3PY 0.00039 -0.00476 0.00000 -0.00341 -0.00141 39 3PZ -0.00002 0.00021 0.00000 0.00071 -0.00142 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00012 0.00001 42 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00002 0.00000 0.00010 0.00001 52 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PY 0.00000 0.00003 0.00000 0.00010 0.00002 54 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 -0.00001 0.00000 -0.00005 0.00000 98 2S 0.00001 -0.00033 0.00000 -0.00118 0.00022 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 0.00000 0.00000 -0.00007 101 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 102 2PY 0.00000 -0.00004 0.00000 -0.00002 -0.00015 103 2PZ 0.00000 -0.00007 0.00000 -0.00010 -0.00025 104 3S 0.00000 -0.00007 0.00000 -0.00007 -0.00056 105 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 106 3PY 0.00007 -0.00158 0.00000 -0.00010 -0.00312 107 3PZ 0.00008 -0.00195 0.00000 -0.00167 -0.00368 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 110 4ZZ 0.00000 -0.00001 0.00000 0.00002 0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 114 12 H 1S -0.00171 0.02793 0.00000 0.06921 0.02698 115 2S -0.00005 0.00593 0.00000 0.05234 0.01346 116 13 H 1S -0.00161 0.02673 0.06138 0.00004 0.03319 117 2S -0.00034 0.00917 0.04314 -0.00001 0.02450 118 14 H 1S -0.00161 0.02673 0.06138 0.00004 0.03319 119 2S -0.00034 0.00917 0.04314 -0.00001 0.02450 6 7 8 9 10 6 3S 0.53912 7 3PX 0.00000 0.07828 8 3PY 0.00000 0.00000 0.13520 9 3PZ 0.00000 0.00000 0.00000 0.13155 10 4XX -0.00099 0.00000 0.00000 0.00000 0.00098 11 4YY 0.00010 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00237 0.00000 0.00000 0.00000 0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00017 0.00000 -0.00046 -0.00083 0.00000 17 2S 0.00063 0.00000 0.00861 0.00952 -0.00021 18 2PX 0.00000 0.00382 0.00000 0.00000 0.00000 19 2PY 0.03552 0.00000 0.00762 0.02378 -0.00029 20 2PZ 0.01992 0.00000 0.02325 -0.00079 -0.00023 21 3S 0.00515 0.00000 -0.00048 0.01102 -0.00073 22 3PX 0.00000 0.00143 0.00000 0.00000 0.00000 23 3PY -0.04212 0.00000 0.00050 -0.01440 0.00039 24 3PZ 0.00529 0.00000 -0.00105 -0.00269 -0.00037 25 4XX -0.00001 0.00000 0.00016 -0.00020 0.00001 26 4YY 0.00033 0.00000 -0.00067 0.00052 -0.00002 27 4ZZ 0.00139 0.00000 0.00094 -0.00041 0.00002 28 4XY 0.00000 0.00044 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00013 0.00000 0.00000 0.00000 30 4YZ 0.00334 0.00000 0.00046 -0.00002 -0.00001 31 3 C 1S 0.00020 0.00000 0.00027 0.00004 0.00000 32 2S -0.00359 0.00000 -0.00412 -0.00048 0.00000 33 2PX 0.00000 -0.00081 0.00000 0.00000 0.00000 34 2PY -0.00932 0.00000 -0.00746 -0.00163 0.00000 35 2PZ 0.00024 0.00000 0.00063 -0.00053 0.00000 36 3S -0.03419 0.00000 -0.02323 -0.00388 0.00006 37 3PX 0.00000 -0.00379 0.00000 0.00000 0.00000 38 3PY -0.03372 0.00000 -0.00589 -0.00435 0.00005 39 3PZ 0.00296 0.00000 0.00271 -0.00552 -0.00003 40 4XX 0.00007 0.00000 0.00006 0.00001 0.00000 41 4YY 0.00030 0.00000 0.00067 0.00006 0.00000 42 4ZZ -0.00004 0.00000 -0.00015 0.00000 0.00000 43 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00007 0.00000 0.00010 -0.00008 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00004 0.00001 0.00000 48 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 2PY 0.00011 0.00000 0.00018 0.00005 0.00000 50 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 51 3S 0.00082 0.00000 0.00147 0.00024 0.00000 52 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 53 3PY 0.00127 0.00000 0.00166 0.00037 0.00000 54 3PZ -0.00013 0.00000 0.00028 0.00003 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 0.00000 -0.00005 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00005 0.00000 -0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00001 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 90 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00042 0.00000 -0.00022 0.00000 0.00000 98 2S -0.00078 0.00000 -0.00159 0.00041 0.00000 99 11 O 1S 0.00002 0.00000 -0.00003 0.00006 0.00000 100 2S -0.00068 0.00000 0.00027 -0.00127 0.00000 101 2PX 0.00000 0.00033 0.00000 0.00000 0.00000 102 2PY -0.00381 0.00000 0.00009 -0.00368 0.00000 103 2PZ -0.00539 0.00000 -0.00328 -0.00388 0.00000 104 3S 0.00229 0.00000 0.00258 -0.00038 0.00001 105 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 106 3PY -0.01910 0.00000 0.00170 -0.01343 0.00001 107 3PZ -0.02249 0.00000 -0.00968 -0.01090 0.00003 108 4XX 0.00002 0.00000 0.00003 -0.00007 0.00000 109 4YY 0.00007 0.00000 -0.00003 -0.00004 0.00000 110 4ZZ -0.00058 0.00000 -0.00030 -0.00016 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 113 4YZ -0.00011 0.00000 -0.00001 0.00001 0.00000 114 12 H 1S 0.03155 0.00000 0.04909 0.01448 -0.00078 115 2S -0.04175 0.00000 0.06013 0.00555 -0.00212 116 13 H 1S 0.02279 0.03853 -0.00004 0.02445 0.00245 117 2S -0.03082 0.04093 -0.00012 0.03020 0.00266 118 14 H 1S 0.02279 0.03853 -0.00004 0.02445 0.00245 119 2S -0.03082 0.04093 -0.00012 0.03020 0.00266 11 12 13 14 15 11 4YY 0.00147 12 4ZZ -0.00008 0.00047 13 4XY 0.00000 0.00000 0.00019 14 4XZ 0.00000 0.00000 0.00000 0.00165 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 16 2 C 1S -0.00003 -0.00001 0.00000 0.00000 -0.00006 17 2S 0.00077 0.00020 0.00000 0.00000 0.00134 18 2PX 0.00000 0.00000 0.00050 0.00034 0.00000 19 2PY -0.00060 0.00062 0.00000 0.00000 0.00123 20 2PZ 0.00127 -0.00047 0.00000 0.00000 0.00045 21 3S 0.00142 -0.00012 0.00000 0.00000 0.00042 22 3PX 0.00000 0.00000 0.00039 0.00040 0.00000 23 3PY -0.00095 0.00114 0.00000 0.00000 0.00006 24 3PZ 0.00068 -0.00005 0.00000 0.00000 0.00000 25 4XX -0.00001 -0.00001 0.00000 0.00000 -0.00002 26 4YY 0.00007 -0.00007 0.00000 0.00000 -0.00009 27 4ZZ -0.00014 0.00002 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 -0.00002 -0.00005 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 30 4YZ -0.00001 -0.00006 0.00000 0.00000 0.00005 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00012 -0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00005 0.00000 0.00000 -0.00003 37 3PX 0.00000 0.00000 0.00020 0.00002 0.00000 38 3PY 0.00031 -0.00005 0.00000 0.00000 -0.00001 39 3PZ 0.00007 -0.00002 0.00000 0.00000 0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00006 0.00003 0.00000 0.00000 0.00003 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00003 0.00000 0.00000 0.00001 104 3S 0.00003 -0.00002 0.00000 0.00000 -0.00003 105 3PX 0.00000 0.00000 0.00001 0.00013 0.00000 106 3PY -0.00002 0.00021 0.00000 0.00000 0.00000 107 3PZ -0.00018 0.00056 0.00000 0.00000 0.00011 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00398 -0.00068 0.00000 0.00000 0.00308 115 2S 0.00446 -0.00100 0.00000 0.00000 0.00069 116 13 H 1S -0.00093 0.00051 -0.00001 0.00374 0.00000 117 2S -0.00263 0.00106 0.00000 0.00091 0.00000 118 14 H 1S -0.00093 0.00051 -0.00001 0.00374 0.00000 119 2S -0.00263 0.00106 0.00000 0.00091 0.00000 16 17 18 19 20 16 2 C 1S 2.05316 17 2S -0.01550 0.35238 18 2PX 0.00000 0.00000 0.28827 19 2PY 0.00000 0.00000 0.00000 0.41563 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40621 21 3S -0.02593 0.19808 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09435 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03176 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00315 25 4XX -0.00076 -0.01340 0.00000 0.00000 0.00000 26 4YY -0.00113 -0.00586 0.00000 0.00000 0.00000 27 4ZZ -0.00114 -0.00396 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00049 0.00000 -0.00202 -0.00039 32 2S -0.00047 0.01095 0.00000 0.03075 0.00602 33 2PX 0.00000 0.00000 0.01696 0.00000 0.00000 34 2PY -0.00200 0.03204 0.00000 0.05450 0.01753 35 2PZ -0.00053 0.00872 0.00000 0.02118 -0.00062 36 3S -0.00001 0.00627 0.00000 0.03680 0.00352 37 3PX 0.00000 0.00000 0.02983 0.00000 0.00000 38 3PY 0.00066 0.00383 0.00000 0.00989 0.01451 39 3PZ -0.00090 0.00751 0.00000 0.00623 0.00648 40 4XX 0.00000 -0.00031 0.00000 -0.00062 -0.00013 41 4YY -0.00014 0.00212 0.00000 -0.00037 0.00135 42 4ZZ 0.00001 -0.00049 0.00000 -0.00070 -0.00012 43 4XY 0.00000 0.00000 0.00082 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00023 0.00000 0.00000 45 4YZ -0.00010 0.00123 0.00000 0.00207 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 0.00000 -0.00019 0.00000 48 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00000 -0.00019 0.00000 -0.00067 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 -0.00136 0.00000 -0.00280 0.00000 52 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 53 3PY 0.00014 -0.00196 0.00000 -0.00072 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00000 0.00010 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00002 0.00000 0.00011 0.00001 67 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 68 3PY 0.00000 0.00004 0.00000 0.00018 0.00001 69 3PZ 0.00000 0.00001 0.00000 0.00005 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00002 0.00000 -0.00013 0.00001 88 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 89 3PY 0.00000 -0.00003 0.00000 -0.00019 -0.00001 90 3PZ 0.00000 -0.00002 0.00000 -0.00010 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 -0.00024 0.00000 -0.00031 -0.00038 98 2S 0.00024 -0.00468 0.00000 -0.00453 -0.00805 99 11 O 1S 0.00000 -0.00022 0.00000 -0.00007 -0.00175 100 2S -0.00013 0.00359 0.00000 0.00119 0.02699 101 2PX 0.00000 0.00000 0.02153 0.00000 0.00000 102 2PY -0.00007 0.00146 0.00000 0.00320 0.00859 103 2PZ -0.00151 0.03925 0.00000 0.00711 0.08797 104 3S -0.00051 -0.01242 0.00000 -0.00066 0.00658 105 3PX 0.00000 0.00000 0.04414 0.00000 0.00000 106 3PY -0.00037 0.00235 0.00000 0.00418 0.00820 107 3PZ -0.00813 0.06417 0.00000 0.00557 0.05132 108 4XX 0.00001 -0.00055 0.00000 -0.00001 -0.00047 109 4YY 0.00002 -0.00050 0.00000 0.00007 -0.00037 110 4ZZ -0.00073 0.00724 0.00000 0.00142 0.00816 111 4XY 0.00000 0.00000 0.00018 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00425 0.00000 0.00000 113 4YZ -0.00010 0.00057 0.00000 0.00199 0.00131 114 12 H 1S 0.00000 -0.00012 0.00000 -0.00044 -0.00003 115 2S 0.00015 -0.00292 0.00000 -0.00918 0.00000 116 13 H 1S 0.00000 -0.00010 -0.00002 -0.00010 -0.00020 117 2S 0.00012 -0.00194 -0.00098 -0.00181 -0.00350 118 14 H 1S 0.00000 -0.00010 -0.00002 -0.00010 -0.00020 119 2S 0.00012 -0.00194 -0.00098 -0.00181 -0.00350 21 22 23 24 25 21 3S 0.22081 22 3PX 0.00000 0.09741 23 3PY 0.00000 0.00000 0.08493 24 3PZ 0.00000 0.00000 0.00000 0.03351 25 4XX -0.00694 0.00000 0.00000 0.00000 0.00134 26 4YY -0.00212 0.00000 0.00000 0.00000 0.00032 27 4ZZ -0.00484 0.00000 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00014 0.00000 0.00102 -0.00039 0.00000 32 2S 0.00900 0.00000 -0.00117 0.00271 -0.00026 33 2PX 0.00000 0.02043 0.00000 0.00000 0.00000 34 2PY 0.02869 0.00000 0.00095 0.00649 -0.00051 35 2PZ 0.01101 0.00000 0.00190 0.00036 -0.00008 36 3S -0.01627 0.00000 -0.04833 0.00276 -0.00015 37 3PX 0.00000 0.03522 0.00000 0.00000 0.00000 38 3PY -0.00419 0.00000 0.00035 -0.00598 0.00044 39 3PZ 0.00358 0.00000 -0.00918 -0.00210 -0.00028 40 4XX -0.00045 0.00000 -0.00010 -0.00015 0.00001 41 4YY 0.00248 0.00000 0.00027 0.00035 -0.00003 42 4ZZ -0.00175 0.00000 -0.00011 -0.00001 0.00000 43 4XY 0.00000 0.00049 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 45 4YZ 0.00058 0.00000 0.00008 -0.00026 -0.00003 46 4 C 1S 0.00008 0.00000 0.00014 0.00000 0.00000 47 2S -0.00136 0.00000 -0.00196 0.00000 0.00000 48 2PX 0.00000 0.00037 0.00000 0.00000 0.00000 49 2PY -0.00280 0.00000 -0.00072 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00012 0.00000 51 3S -0.00508 0.00000 -0.00107 0.00000 0.00007 52 3PX 0.00000 0.00093 0.00000 0.00000 0.00000 53 3PY -0.00107 0.00000 0.00923 0.00000 0.00006 54 3PZ 0.00000 0.00000 0.00000 -0.00216 0.00000 55 4XX 0.00007 0.00000 0.00006 0.00000 0.00000 56 4YY 0.00034 0.00000 0.00026 0.00000 0.00000 57 4ZZ -0.00006 0.00000 0.00004 0.00000 0.00000 58 4XY 0.00000 0.00012 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00003 0.00000 0.00000 63 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 64 2PY 0.00010 0.00000 0.00010 0.00004 0.00000 65 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 66 3S 0.00082 0.00000 0.00127 -0.00013 0.00000 67 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 68 3PY 0.00147 0.00000 0.00166 0.00028 0.00000 69 3PZ 0.00024 0.00000 0.00037 0.00003 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00005 0.00000 -0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00005 0.00000 -0.00010 0.00008 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00005 0.00000 -0.00010 0.00008 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00000 -0.00003 0.00003 0.00000 84 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 85 2PY -0.00008 0.00000 0.00030 0.00072 0.00000 86 2PZ -0.00019 0.00000 -0.00040 -0.00003 0.00000 87 3S 0.00009 0.00000 -0.00055 0.00046 0.00000 88 3PX 0.00000 -0.00089 0.00000 0.00000 0.00000 89 3PY -0.00051 0.00000 0.00183 0.00408 0.00000 90 3PZ -0.00144 0.00000 -0.00245 -0.00003 0.00000 91 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00002 0.00000 0.00006 0.00002 0.00000 93 4ZZ -0.00003 0.00000 -0.00010 -0.00001 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ -0.00002 0.00000 -0.00002 0.00001 0.00000 97 10 H 1S -0.00464 0.00000 -0.00088 0.00078 0.00000 98 2S -0.02027 0.00000 -0.00232 0.00117 -0.00006 99 11 O 1S 0.00098 0.00000 0.00000 -0.00035 0.00000 100 2S -0.01599 0.00000 -0.00009 -0.00499 -0.00043 101 2PX 0.00000 0.02601 0.00000 0.00000 0.00000 102 2PY 0.00306 0.00000 0.03140 -0.00287 -0.00006 103 2PZ 0.01854 0.00000 0.00423 -0.00305 -0.00099 104 3S -0.05735 0.00000 -0.00290 -0.00678 -0.00132 105 3PX 0.00000 0.05775 0.00000 0.00000 0.00000 106 3PY 0.00693 0.00000 0.07921 -0.00489 -0.00023 107 3PZ 0.03653 0.00000 0.00665 -0.00111 -0.00324 108 4XX -0.00068 0.00000 0.00004 0.00060 0.00004 109 4YY 0.00009 0.00000 -0.00015 0.00050 0.00002 110 4ZZ 0.00492 0.00000 0.00066 -0.00145 -0.00021 111 4XY 0.00000 0.00008 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00189 0.00000 0.00000 0.00000 113 4YZ 0.00026 0.00000 0.00132 -0.00006 -0.00003 114 12 H 1S 0.00064 0.00000 -0.00529 0.00043 0.00000 115 2S -0.00140 0.00000 0.00053 0.00012 0.00006 116 13 H 1S -0.00139 -0.00104 0.00162 -0.00101 0.00000 117 2S -0.00638 -0.00437 0.00732 -0.00376 0.00002 118 14 H 1S -0.00139 -0.00104 0.00162 -0.00101 0.00000 119 2S -0.00638 -0.00437 0.00732 -0.00376 0.00002 26 27 28 29 30 26 4YY 0.00219 27 4ZZ -0.00050 0.00250 28 4XY 0.00000 0.00000 0.00092 29 4XZ 0.00000 0.00000 0.00000 0.00222 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00443 31 3 C 1S -0.00014 0.00002 0.00000 0.00000 -0.00015 32 2S 0.00215 -0.00073 0.00000 0.00000 0.00171 33 2PX 0.00000 0.00000 0.00227 0.00105 0.00000 34 2PY -0.00004 -0.00150 0.00000 0.00000 0.00302 35 2PZ 0.00192 -0.00018 0.00000 0.00000 0.00000 36 3S 0.00450 -0.00295 0.00000 0.00000 0.00186 37 3PX 0.00000 0.00000 0.00222 0.00118 0.00000 38 3PY 0.00156 -0.00202 0.00000 0.00000 0.00057 39 3PZ 0.00032 -0.00045 0.00000 0.00000 -0.00053 40 4XX -0.00003 0.00001 0.00000 0.00000 -0.00003 41 4YY 0.00004 -0.00010 0.00000 0.00000 -0.00013 42 4ZZ -0.00017 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00003 -0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ -0.00011 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00034 -0.00006 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 53 3PY 0.00026 0.00004 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 88 3PX 0.00000 0.00000 -0.00001 0.00001 0.00000 89 3PY -0.00002 0.00002 0.00000 0.00000 -0.00002 90 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00003 0.00009 0.00000 0.00000 0.00006 98 2S -0.00084 0.00129 0.00000 0.00000 0.00016 99 11 O 1S 0.00002 -0.00062 0.00000 0.00000 -0.00009 100 2S -0.00074 0.00747 0.00000 0.00000 0.00100 101 2PX 0.00000 0.00000 0.00047 0.00522 0.00000 102 2PY 0.00040 0.00182 0.00000 0.00000 0.00508 103 2PZ -0.00146 0.00077 0.00000 0.00000 0.00261 104 3S -0.00217 0.01057 0.00000 0.00000 0.00045 105 3PX 0.00000 0.00000 0.00058 0.00588 0.00000 106 3PY -0.00045 0.00177 0.00000 0.00000 0.00689 107 3PZ -0.00366 -0.00004 0.00000 0.00000 0.00070 108 4XX 0.00001 -0.00006 0.00000 0.00000 -0.00001 109 4YY 0.00003 -0.00011 0.00000 0.00000 0.00003 110 4ZZ -0.00023 -0.00010 0.00000 0.00000 0.00015 111 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 112 4XZ 0.00000 0.00000 0.00005 0.00056 0.00000 113 4YZ 0.00004 0.00010 0.00000 0.00000 0.00028 114 12 H 1S 0.00011 -0.00001 0.00000 0.00000 0.00000 115 2S 0.00112 -0.00044 0.00000 0.00000 -0.00021 116 13 H 1S -0.00001 0.00003 0.00002 0.00002 0.00000 117 2S -0.00014 0.00026 0.00006 0.00021 -0.00025 118 14 H 1S -0.00001 0.00003 0.00002 0.00002 0.00000 119 2S -0.00014 0.00026 0.00006 0.00021 -0.00025 31 32 33 34 35 31 3 C 1S 2.05215 32 2S -0.01240 0.30422 33 2PX 0.00000 0.00000 0.41748 34 2PY 0.00000 0.00000 0.00000 0.39365 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37675 36 3S -0.03663 0.25525 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.21259 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09386 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06272 40 4XX -0.00090 -0.01096 0.00000 0.00000 0.00000 41 4YY -0.00137 -0.00170 0.00000 0.00000 0.00000 42 4ZZ -0.00158 0.00088 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00047 0.00000 -0.00200 -0.00053 47 2S -0.00049 0.01095 0.00000 0.03204 0.00872 48 2PX 0.00000 0.00000 0.01696 0.00000 0.00000 49 2PY -0.00202 0.03075 0.00000 0.05450 0.02118 50 2PZ -0.00039 0.00602 0.00000 0.01753 -0.00062 51 3S -0.00014 0.00900 0.00000 0.02869 0.01101 52 3PX 0.00000 0.00000 0.02043 0.00000 0.00000 53 3PY 0.00102 -0.00117 0.00000 0.00095 0.00190 54 3PZ -0.00039 0.00271 0.00000 0.00649 0.00036 55 4XX 0.00000 -0.00026 0.00000 -0.00051 -0.00008 56 4YY -0.00014 0.00215 0.00000 -0.00004 0.00192 57 4ZZ 0.00002 -0.00073 0.00000 -0.00150 -0.00018 58 4XY 0.00000 0.00000 0.00227 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00105 0.00000 0.00000 60 4YZ -0.00015 0.00171 0.00000 0.00302 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 0.00000 -0.00030 0.00000 63 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 64 2PY 0.00000 -0.00030 0.00000 -0.00090 0.00003 65 2PZ 0.00000 -0.00001 0.00000 -0.00009 -0.00002 66 3S 0.00020 -0.00359 0.00000 -0.00932 0.00024 67 3PX 0.00000 0.00000 -0.00081 0.00000 0.00000 68 3PY 0.00027 -0.00412 0.00000 -0.00746 0.00063 69 3PZ 0.00004 -0.00048 0.00000 -0.00163 -0.00053 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00012 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00019 0.00000 0.00059 0.00000 78 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2S 0.00000 0.00009 -0.00014 0.00022 -0.00009 80 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 81 2S 0.00000 0.00009 -0.00014 0.00022 -0.00009 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 84 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 85 2PY 0.00000 -0.00006 0.00000 -0.00013 -0.00012 86 2PZ 0.00000 -0.00002 0.00000 -0.00005 -0.00006 87 3S 0.00000 0.00002 0.00000 0.00019 -0.00139 88 3PX 0.00000 0.00000 -0.00209 0.00000 0.00000 89 3PY 0.00009 -0.00224 0.00000 -0.00214 -0.00296 90 3PZ 0.00000 -0.00030 0.00000 -0.00021 -0.00121 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 93 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00001 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 97 10 H 1S -0.00187 0.02897 0.00000 0.00000 0.09413 98 2S -0.00146 0.01513 0.00000 0.00000 0.07633 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 101 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 102 2PY 0.00000 -0.00006 0.00000 -0.00013 -0.00012 103 2PZ 0.00000 -0.00002 0.00000 -0.00005 -0.00006 104 3S 0.00000 0.00002 0.00000 0.00019 -0.00139 105 3PX 0.00000 0.00000 -0.00209 0.00000 0.00000 106 3PY 0.00009 -0.00224 0.00000 -0.00214 -0.00296 107 3PZ 0.00000 -0.00030 0.00000 -0.00021 -0.00121 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 110 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00019 0.00000 0.00059 0.00000 116 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 117 2S 0.00000 0.00009 -0.00014 0.00022 -0.00009 118 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 119 2S 0.00000 0.00009 -0.00014 0.00022 -0.00009 36 37 38 39 40 36 3S 0.53388 37 3PX 0.00000 0.34425 38 3PY 0.00000 0.00000 0.14800 39 3PZ 0.00000 0.00000 0.00000 0.07146 40 4XX -0.00831 0.00000 0.00000 0.00000 0.00091 41 4YY -0.00244 0.00000 0.00000 0.00000 0.00007 42 4ZZ -0.00092 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 0.00000 0.00066 -0.00090 0.00000 47 2S 0.00627 0.00000 0.00383 0.00751 -0.00031 48 2PX 0.00000 0.02983 0.00000 0.00000 0.00000 49 2PY 0.03680 0.00000 0.00989 0.00623 -0.00062 50 2PZ 0.00352 0.00000 0.01451 0.00648 -0.00013 51 3S -0.01627 0.00000 -0.00419 0.00358 -0.00045 52 3PX 0.00000 0.03522 0.00000 0.00000 0.00000 53 3PY -0.04833 0.00000 0.00035 -0.00918 -0.00010 54 3PZ 0.00276 0.00000 -0.00598 -0.00210 -0.00015 55 4XX -0.00015 0.00000 0.00044 -0.00028 0.00001 56 4YY 0.00450 0.00000 0.00156 0.00032 -0.00003 57 4ZZ -0.00295 0.00000 -0.00202 -0.00045 0.00001 58 4XY 0.00000 0.00222 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00118 0.00000 0.00000 0.00000 60 4YZ 0.00186 0.00000 0.00057 -0.00053 -0.00003 61 5 C 1S 0.00017 0.00000 0.00039 -0.00002 0.00000 62 2S -0.00318 0.00000 -0.00476 0.00021 0.00000 63 2PX 0.00000 -0.00070 0.00000 0.00000 0.00000 64 2PY -0.00632 0.00000 -0.00341 0.00071 0.00000 65 2PZ -0.00083 0.00000 -0.00141 -0.00142 0.00000 66 3S -0.03419 0.00000 -0.03372 0.00296 0.00007 67 3PX 0.00000 -0.00379 0.00000 0.00000 0.00000 68 3PY -0.02323 0.00000 -0.00589 0.00271 0.00006 69 3PZ -0.00388 0.00000 -0.00435 -0.00552 0.00001 70 4XX 0.00006 0.00000 0.00005 -0.00003 0.00000 71 4YY 0.00002 0.00000 0.00031 0.00007 0.00000 72 4ZZ 0.00005 0.00000 -0.00005 -0.00002 0.00000 73 4XY 0.00000 0.00020 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 75 4YZ -0.00003 0.00000 -0.00001 0.00001 0.00000 76 6 H 1S 0.00002 0.00000 -0.00011 -0.00001 0.00000 77 2S 0.00224 0.00000 0.00356 0.00000 0.00000 78 7 H 1S 0.00018 -0.00034 0.00030 -0.00035 0.00000 79 2S 0.00424 -0.00032 0.00431 -0.00196 0.00000 80 8 H 1S 0.00018 -0.00034 0.00030 -0.00035 0.00000 81 2S 0.00424 -0.00032 0.00431 -0.00196 0.00000 82 9 O 1S -0.00001 0.00000 -0.00003 0.00005 0.00000 83 2S 0.00004 0.00000 -0.00019 -0.00004 0.00000 84 2PX 0.00000 -0.00288 0.00000 0.00000 0.00000 85 2PY -0.00599 0.00000 -0.00474 -0.00382 0.00000 86 2PZ 0.00043 0.00000 -0.00216 0.00310 0.00000 87 3S 0.00180 0.00000 0.00157 -0.00500 0.00000 88 3PX 0.00000 -0.01692 0.00000 0.00000 0.00000 89 3PY -0.02962 0.00000 -0.01166 -0.01412 0.00002 90 3PZ 0.00408 0.00000 -0.00526 0.00740 -0.00001 91 4XX 0.00003 0.00000 -0.00001 0.00002 0.00000 92 4YY -0.00010 0.00000 -0.00003 -0.00005 0.00000 93 4ZZ 0.00003 0.00000 -0.00056 0.00060 0.00000 94 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.00011 0.00000 0.00000 0.00000 96 4YZ -0.00024 0.00000 -0.00024 -0.00003 0.00000 97 10 H 1S 0.02600 0.00000 0.00000 0.03550 -0.00073 98 2S -0.01380 0.00000 0.00000 0.03820 -0.00105 99 11 O 1S -0.00001 0.00000 -0.00003 0.00005 0.00000 100 2S 0.00004 0.00000 -0.00019 -0.00004 0.00000 101 2PX 0.00000 -0.00288 0.00000 0.00000 0.00000 102 2PY -0.00599 0.00000 -0.00474 -0.00382 0.00000 103 2PZ 0.00043 0.00000 -0.00216 0.00310 0.00000 104 3S 0.00180 0.00000 0.00157 -0.00500 0.00000 105 3PX 0.00000 -0.01692 0.00000 0.00000 0.00000 106 3PY -0.02962 0.00000 -0.01166 -0.01412 0.00002 107 3PZ 0.00408 0.00000 -0.00526 0.00740 -0.00001 108 4XX 0.00003 0.00000 -0.00001 0.00002 0.00000 109 4YY -0.00010 0.00000 -0.00003 -0.00005 0.00000 110 4ZZ 0.00003 0.00000 -0.00056 0.00060 0.00000 111 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 112 4XZ 0.00000 -0.00011 0.00000 0.00000 0.00000 113 4YZ -0.00024 0.00000 -0.00024 -0.00003 0.00000 114 12 H 1S 0.00002 0.00000 -0.00011 -0.00001 0.00000 115 2S 0.00224 0.00000 0.00356 0.00000 0.00000 116 13 H 1S 0.00018 -0.00034 0.00030 -0.00035 0.00000 117 2S 0.00424 -0.00032 0.00431 -0.00196 0.00000 118 14 H 1S 0.00018 -0.00034 0.00030 -0.00035 0.00000 119 2S 0.00424 -0.00032 0.00431 -0.00196 0.00000 41 42 43 44 45 41 4YY 0.00114 42 4ZZ -0.00027 0.00180 43 4XY 0.00000 0.00000 0.00030 44 4XZ 0.00000 0.00000 0.00000 0.00009 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 46 4 C 1S -0.00014 0.00001 0.00000 0.00000 -0.00010 47 2S 0.00212 -0.00049 0.00000 0.00000 0.00123 48 2PX 0.00000 0.00000 0.00082 0.00023 0.00000 49 2PY -0.00037 -0.00070 0.00000 0.00000 0.00207 50 2PZ 0.00135 -0.00012 0.00000 0.00000 0.00001 51 3S 0.00248 -0.00175 0.00000 0.00000 0.00058 52 3PX 0.00000 0.00000 0.00049 0.00014 0.00000 53 3PY 0.00027 -0.00011 0.00000 0.00000 0.00008 54 3PZ 0.00035 -0.00001 0.00000 0.00000 -0.00026 55 4XX -0.00003 0.00000 0.00000 0.00000 -0.00003 56 4YY 0.00004 -0.00017 0.00000 0.00000 -0.00011 57 4ZZ -0.00010 0.00004 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00003 0.00001 0.00000 59 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 60 4YZ -0.00013 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00012 -0.00001 0.00000 0.00000 0.00002 65 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 3S 0.00030 -0.00004 0.00000 0.00000 0.00007 67 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 68 3PY 0.00067 -0.00015 0.00000 0.00000 0.00010 69 3PZ 0.00006 0.00000 0.00000 0.00000 -0.00008 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00003 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00003 0.00001 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00003 0.00001 0.00000 0.00000 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00001 0.00000 0.00000 0.00001 86 2PZ 0.00000 0.00001 0.00000 0.00000 0.00001 87 3S -0.00002 0.00008 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00008 0.00004 0.00000 89 3PY -0.00002 0.00036 0.00000 0.00000 0.00007 90 3PZ -0.00009 0.00024 0.00000 0.00000 0.00020 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 97 10 H 1S -0.00112 0.00766 0.00000 0.00000 0.00000 98 2S -0.00392 0.00858 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00001 0.00000 0.00000 0.00001 103 2PZ 0.00000 0.00001 0.00000 0.00000 0.00001 104 3S -0.00002 0.00008 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00008 0.00004 0.00000 106 3PY -0.00002 0.00036 0.00000 0.00000 0.00007 107 3PZ -0.00009 0.00024 0.00000 0.00000 0.00020 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00003 0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00003 0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05316 47 2S -0.01550 0.35238 48 2PX 0.00000 0.00000 0.28827 49 2PY 0.00000 0.00000 0.00000 0.41563 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40621 51 3S -0.02593 0.19808 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09435 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.03176 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00315 55 4XX -0.00076 -0.01340 0.00000 0.00000 0.00000 56 4YY -0.00113 -0.00586 0.00000 0.00000 0.00000 57 4ZZ -0.00114 -0.00396 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00014 0.00000 -0.00069 -0.00041 62 2S -0.00014 0.00403 0.00000 0.01371 0.00806 63 2PX 0.00000 0.00000 0.00159 0.00000 0.00000 64 2PY -0.00062 0.01451 0.00000 0.02295 0.02299 65 2PZ -0.00043 0.00957 0.00000 0.02339 0.00711 66 3S 0.00017 0.00063 0.00000 0.03552 0.01992 67 3PX 0.00000 0.00000 0.00382 0.00000 0.00000 68 3PY -0.00046 0.00861 0.00000 0.00762 0.02325 69 3PZ -0.00083 0.00952 0.00000 0.02378 -0.00079 70 4XX 0.00000 -0.00021 0.00000 -0.00029 -0.00023 71 4YY -0.00003 0.00077 0.00000 -0.00060 0.00127 72 4ZZ -0.00001 0.00020 0.00000 0.00062 -0.00047 73 4XY 0.00000 0.00000 0.00050 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00034 0.00000 0.00000 75 4YZ -0.00006 0.00134 0.00000 0.00123 0.00045 76 6 H 1S 0.00000 -0.00012 0.00000 -0.00044 -0.00003 77 2S 0.00015 -0.00292 0.00000 -0.00918 0.00000 78 7 H 1S 0.00000 -0.00010 -0.00002 -0.00010 -0.00020 79 2S 0.00012 -0.00194 -0.00098 -0.00181 -0.00350 80 8 H 1S 0.00000 -0.00010 -0.00002 -0.00010 -0.00020 81 2S 0.00012 -0.00194 -0.00098 -0.00181 -0.00350 82 9 O 1S 0.00000 -0.00022 0.00000 -0.00007 -0.00175 83 2S -0.00013 0.00359 0.00000 0.00119 0.02699 84 2PX 0.00000 0.00000 0.02153 0.00000 0.00000 85 2PY -0.00007 0.00146 0.00000 0.00320 0.00859 86 2PZ -0.00151 0.03925 0.00000 0.00711 0.08797 87 3S -0.00051 -0.01242 0.00000 -0.00066 0.00658 88 3PX 0.00000 0.00000 0.04414 0.00000 0.00000 89 3PY -0.00037 0.00235 0.00000 0.00418 0.00820 90 3PZ -0.00813 0.06417 0.00000 0.00557 0.05132 91 4XX 0.00001 -0.00055 0.00000 -0.00001 -0.00047 92 4YY 0.00002 -0.00050 0.00000 0.00007 -0.00037 93 4ZZ -0.00073 0.00724 0.00000 0.00142 0.00816 94 4XY 0.00000 0.00000 0.00018 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00425 0.00000 0.00000 96 4YZ -0.00010 0.00057 0.00000 0.00199 0.00131 97 10 H 1S 0.00000 -0.00024 0.00000 -0.00031 -0.00038 98 2S 0.00024 -0.00468 0.00000 -0.00453 -0.00805 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00002 0.00000 -0.00013 0.00001 105 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 106 3PY 0.00000 -0.00003 0.00000 -0.00019 -0.00001 107 3PZ 0.00000 -0.00002 0.00000 -0.00010 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.22081 52 3PX 0.00000 0.09741 53 3PY 0.00000 0.00000 0.08493 54 3PZ 0.00000 0.00000 0.00000 0.03351 55 4XX -0.00694 0.00000 0.00000 0.00000 0.00134 56 4YY -0.00212 0.00000 0.00000 0.00000 0.00032 57 4ZZ -0.00484 0.00000 0.00000 0.00000 -0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00027 0.00000 0.00118 -0.00043 0.00000 62 2S 0.00591 0.00000 -0.00537 0.00475 -0.00011 63 2PX 0.00000 -0.00138 0.00000 0.00000 0.00000 64 2PY 0.00773 0.00000 0.00032 0.00184 -0.00015 65 2PZ 0.01065 0.00000 -0.01055 -0.00042 -0.00014 66 3S 0.00515 0.00000 -0.04212 0.00529 -0.00001 67 3PX 0.00000 0.00143 0.00000 0.00000 0.00000 68 3PY -0.00048 0.00000 0.00050 -0.00105 0.00016 69 3PZ 0.01102 0.00000 -0.01440 -0.00269 -0.00020 70 4XX -0.00073 0.00000 0.00039 -0.00037 0.00001 71 4YY 0.00142 0.00000 -0.00095 0.00068 -0.00001 72 4ZZ -0.00012 0.00000 0.00114 -0.00005 -0.00001 73 4XY 0.00000 0.00039 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00040 0.00000 0.00000 0.00000 75 4YZ 0.00042 0.00000 0.00006 0.00000 -0.00002 76 6 H 1S 0.00064 0.00000 -0.00529 0.00043 0.00000 77 2S -0.00140 0.00000 0.00053 0.00012 0.00006 78 7 H 1S -0.00139 -0.00104 0.00162 -0.00101 0.00000 79 2S -0.00638 -0.00437 0.00732 -0.00376 0.00002 80 8 H 1S -0.00139 -0.00104 0.00162 -0.00101 0.00000 81 2S -0.00638 -0.00437 0.00732 -0.00376 0.00002 82 9 O 1S 0.00098 0.00000 0.00000 -0.00035 0.00000 83 2S -0.01599 0.00000 -0.00009 -0.00499 -0.00043 84 2PX 0.00000 0.02601 0.00000 0.00000 0.00000 85 2PY 0.00306 0.00000 0.03140 -0.00287 -0.00006 86 2PZ 0.01854 0.00000 0.00423 -0.00305 -0.00099 87 3S -0.05735 0.00000 -0.00290 -0.00678 -0.00132 88 3PX 0.00000 0.05775 0.00000 0.00000 0.00000 89 3PY 0.00693 0.00000 0.07921 -0.00489 -0.00023 90 3PZ 0.03653 0.00000 0.00665 -0.00111 -0.00324 91 4XX -0.00068 0.00000 0.00004 0.00060 0.00004 92 4YY 0.00009 0.00000 -0.00015 0.00050 0.00002 93 4ZZ 0.00492 0.00000 0.00066 -0.00145 -0.00021 94 4XY 0.00000 0.00008 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00189 0.00000 0.00000 0.00000 96 4YZ 0.00026 0.00000 0.00132 -0.00006 -0.00003 97 10 H 1S -0.00464 0.00000 -0.00088 0.00078 0.00000 98 2S -0.02027 0.00000 -0.00232 0.00117 -0.00006 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00003 0.00003 0.00000 101 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 102 2PY -0.00008 0.00000 0.00030 0.00072 0.00000 103 2PZ -0.00019 0.00000 -0.00040 -0.00003 0.00000 104 3S 0.00009 0.00000 -0.00055 0.00046 0.00000 105 3PX 0.00000 -0.00089 0.00000 0.00000 0.00000 106 3PY -0.00051 0.00000 0.00183 0.00408 0.00000 107 3PZ -0.00144 0.00000 -0.00245 -0.00003 0.00000 108 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00002 0.00000 0.00006 0.00002 0.00000 110 4ZZ -0.00003 0.00000 -0.00010 -0.00001 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00002 0.00000 -0.00002 0.00001 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00005 0.00000 -0.00001 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00005 0.00000 -0.00010 0.00008 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00005 0.00000 -0.00010 0.00008 0.00000 56 57 58 59 60 56 4YY 0.00219 57 4ZZ -0.00050 0.00250 58 4XY 0.00000 0.00000 0.00092 59 4XZ 0.00000 0.00000 0.00000 0.00222 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00443 61 5 C 1S -0.00002 -0.00001 0.00000 0.00000 -0.00011 62 2S 0.00057 0.00018 0.00000 0.00000 0.00228 63 2PX 0.00000 0.00000 0.00055 0.00046 0.00000 64 2PY -0.00095 0.00061 0.00000 0.00000 0.00266 65 2PZ 0.00109 -0.00056 0.00000 0.00000 0.00143 66 3S 0.00033 0.00139 0.00000 0.00000 0.00334 67 3PX 0.00000 0.00000 0.00044 0.00013 0.00000 68 3PY -0.00067 0.00094 0.00000 0.00000 0.00046 69 3PZ 0.00052 -0.00041 0.00000 0.00000 -0.00002 70 4XX -0.00002 0.00002 0.00000 0.00000 -0.00001 71 4YY 0.00007 -0.00014 0.00000 0.00000 -0.00001 72 4ZZ -0.00007 0.00002 0.00000 0.00000 -0.00006 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00005 -0.00004 0.00000 75 4YZ -0.00009 0.00001 0.00000 0.00000 0.00005 76 6 H 1S 0.00011 -0.00001 0.00000 0.00000 0.00000 77 2S 0.00112 -0.00044 0.00000 0.00000 -0.00021 78 7 H 1S -0.00001 0.00003 0.00002 0.00002 0.00000 79 2S -0.00014 0.00026 0.00006 0.00021 -0.00025 80 8 H 1S -0.00001 0.00003 0.00002 0.00002 0.00000 81 2S -0.00014 0.00026 0.00006 0.00021 -0.00025 82 9 O 1S 0.00002 -0.00062 0.00000 0.00000 -0.00009 83 2S -0.00074 0.00747 0.00000 0.00000 0.00100 84 2PX 0.00000 0.00000 0.00047 0.00522 0.00000 85 2PY 0.00040 0.00182 0.00000 0.00000 0.00508 86 2PZ -0.00146 0.00077 0.00000 0.00000 0.00261 87 3S -0.00217 0.01057 0.00000 0.00000 0.00045 88 3PX 0.00000 0.00000 0.00058 0.00588 0.00000 89 3PY -0.00045 0.00177 0.00000 0.00000 0.00689 90 3PZ -0.00366 -0.00004 0.00000 0.00000 0.00070 91 4XX 0.00001 -0.00006 0.00000 0.00000 -0.00001 92 4YY 0.00003 -0.00011 0.00000 0.00000 0.00003 93 4ZZ -0.00023 -0.00010 0.00000 0.00000 0.00015 94 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 95 4XZ 0.00000 0.00000 0.00005 0.00056 0.00000 96 4YZ 0.00004 0.00010 0.00000 0.00000 0.00028 97 10 H 1S -0.00003 0.00009 0.00000 0.00000 0.00006 98 2S -0.00084 0.00129 0.00000 0.00000 0.00016 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 3PX 0.00000 0.00000 -0.00001 0.00001 0.00000 106 3PY -0.00002 0.00002 0.00000 0.00000 -0.00002 107 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05251 62 2S -0.01221 0.30429 63 2PX 0.00000 0.00000 0.38376 64 2PY 0.00000 0.00000 0.00000 0.39907 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40204 66 3S -0.03819 0.26627 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09764 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.12707 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12485 70 4XX -0.00148 0.00040 0.00000 0.00000 0.00000 71 4YY -0.00138 -0.00188 0.00000 0.00000 0.00000 72 4ZZ -0.00143 -0.00105 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00171 0.02793 0.00000 0.06921 0.02698 77 2S -0.00005 0.00593 0.00000 0.05234 0.01346 78 7 H 1S -0.00161 0.02673 0.06138 0.00004 0.03319 79 2S -0.00034 0.00917 0.04314 -0.00001 0.02450 80 8 H 1S -0.00161 0.02673 0.06138 0.00004 0.03319 81 2S -0.00034 0.00917 0.04314 -0.00001 0.02450 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00000 0.00000 -0.00007 84 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 85 2PY 0.00000 -0.00004 0.00000 -0.00002 -0.00015 86 2PZ 0.00000 -0.00007 0.00000 -0.00010 -0.00025 87 3S 0.00000 -0.00007 0.00000 -0.00007 -0.00056 88 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 89 3PY 0.00007 -0.00158 0.00000 -0.00010 -0.00312 90 3PZ 0.00008 -0.00195 0.00000 -0.00167 -0.00368 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 93 4ZZ 0.00000 -0.00001 0.00000 0.00002 0.00001 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 97 10 H 1S 0.00000 -0.00001 0.00000 -0.00005 0.00000 98 2S 0.00001 -0.00033 0.00000 -0.00118 0.00022 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.53912 67 3PX 0.00000 0.07828 68 3PY 0.00000 0.00000 0.13520 69 3PZ 0.00000 0.00000 0.00000 0.13155 70 4XX -0.00099 0.00000 0.00000 0.00000 0.00098 71 4YY 0.00010 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00237 0.00000 0.00000 0.00000 0.00013 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.03155 0.00000 0.04909 0.01448 -0.00078 77 2S -0.04175 0.00000 0.06013 0.00555 -0.00212 78 7 H 1S 0.02279 0.03853 -0.00004 0.02445 0.00245 79 2S -0.03082 0.04093 -0.00012 0.03020 0.00266 80 8 H 1S 0.02279 0.03853 -0.00004 0.02445 0.00245 81 2S -0.03082 0.04093 -0.00012 0.03020 0.00266 82 9 O 1S 0.00002 0.00000 -0.00003 0.00006 0.00000 83 2S -0.00068 0.00000 0.00027 -0.00127 0.00000 84 2PX 0.00000 0.00033 0.00000 0.00000 0.00000 85 2PY -0.00381 0.00000 0.00009 -0.00368 0.00000 86 2PZ -0.00539 0.00000 -0.00328 -0.00388 0.00000 87 3S 0.00229 0.00000 0.00258 -0.00038 0.00001 88 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 89 3PY -0.01910 0.00000 0.00170 -0.01343 0.00001 90 3PZ -0.02249 0.00000 -0.00968 -0.01090 0.00003 91 4XX 0.00002 0.00000 0.00003 -0.00007 0.00000 92 4YY 0.00007 0.00000 -0.00003 -0.00004 0.00000 93 4ZZ -0.00058 0.00000 -0.00030 -0.00016 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 96 4YZ -0.00011 0.00000 -0.00001 0.00001 0.00000 97 10 H 1S -0.00042 0.00000 -0.00022 0.00000 0.00000 98 2S -0.00078 0.00000 -0.00159 0.00041 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00001 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 107 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00147 72 4ZZ -0.00008 0.00047 73 4XY 0.00000 0.00000 0.00019 74 4XZ 0.00000 0.00000 0.00000 0.00165 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 76 6 H 1S 0.00398 -0.00068 0.00000 0.00000 0.00308 77 2S 0.00446 -0.00100 0.00000 0.00000 0.00069 78 7 H 1S -0.00093 0.00051 -0.00001 0.00374 0.00000 79 2S -0.00263 0.00106 0.00000 0.00091 0.00000 80 8 H 1S -0.00093 0.00051 -0.00001 0.00374 0.00000 81 2S -0.00263 0.00106 0.00000 0.00091 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00003 0.00000 0.00000 0.00001 87 3S 0.00003 -0.00002 0.00000 0.00000 -0.00003 88 3PX 0.00000 0.00000 0.00001 0.00013 0.00000 89 3PY -0.00002 0.00021 0.00000 0.00000 0.00000 90 3PZ -0.00018 0.00056 0.00000 0.00000 0.00011 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00001 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00006 0.00003 0.00000 0.00000 0.00003 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21088 77 2S 0.11289 0.18023 78 7 H 1S -0.00043 -0.00579 0.21210 79 2S -0.00697 -0.01349 0.11959 0.17980 80 8 H 1S -0.00043 -0.00579 -0.00042 -0.00696 0.21210 81 2S -0.00697 -0.01349 -0.00696 -0.01990 0.11959 82 9 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 83 2S 0.00000 0.00018 0.00000 0.00004 0.00000 84 2PX 0.00000 0.00000 0.00000 -0.00012 0.00000 85 2PY -0.00001 0.00210 0.00000 0.00011 0.00000 86 2PZ -0.00001 -0.00046 0.00000 0.00027 0.00000 87 3S 0.00004 0.00275 0.00000 -0.00015 0.00000 88 3PX 0.00000 0.00000 -0.00002 -0.00097 -0.00002 89 3PY -0.00047 0.01051 0.00001 0.00096 0.00001 90 3PZ -0.00031 -0.00132 0.00004 0.00185 0.00004 91 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00019 0.00000 0.00003 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 96 4YZ 0.00000 0.00008 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00002 0.00000 -0.00002 0.00000 98 2S 0.00001 0.00004 0.00011 0.00094 0.00011 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.17980 82 9 O 1S 0.00000 2.07783 83 2S 0.00004 -0.04181 0.49356 84 2PX -0.00012 0.00000 0.00000 0.60083 85 2PY 0.00011 0.00000 0.00000 0.00000 0.79305 86 2PZ 0.00027 0.00000 0.00000 0.00000 0.00000 87 3S -0.00015 -0.04034 0.44391 0.00000 0.00000 88 3PX -0.00097 0.00000 0.00000 0.21200 0.00000 89 3PY 0.00096 0.00000 0.00000 0.00000 0.27981 90 3PZ 0.00185 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 -0.00044 -0.00408 0.00000 0.00000 92 4YY 0.00000 -0.00037 -0.00651 0.00000 0.00000 93 4ZZ 0.00003 -0.00035 -0.00590 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 98 2S 0.00094 0.00000 0.00003 0.00000 0.00011 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 105 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.59356 87 3S 0.00000 0.74075 88 3PX 0.00000 0.00000 0.30076 89 3PY 0.00000 0.00000 0.00000 0.39417 90 3PZ 0.17250 0.00000 0.00000 0.00000 0.20237 91 4XX 0.00000 -0.00537 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00916 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.01666 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00001 0.00000 0.00002 0.00004 98 2S 0.00024 0.00025 0.00000 0.00123 0.00210 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 102 2PY 0.00000 -0.00004 0.00000 -0.00006 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00009 0.00000 -0.00094 0.00000 105 3PX 0.00000 0.00000 0.00069 0.00000 0.00000 106 3PY 0.00000 -0.00094 0.00000 -0.00060 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XX 0.00032 92 4YY 0.00012 0.00056 93 4ZZ 0.00000 0.00002 0.00314 94 4XY 0.00000 0.00000 0.00000 0.00005 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00175 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00002 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00144 97 10 H 1S 0.00000 0.21865 98 2S 0.00001 0.14393 0.25308 99 11 O 1S 0.00000 0.00000 0.00000 2.07783 100 2S 0.00000 0.00000 0.00003 -0.04181 0.49356 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00024 0.00000 0.00000 104 3S 0.00000 0.00001 0.00025 -0.04034 0.44391 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00002 0.00123 0.00000 0.00000 107 3PZ 0.00000 0.00004 0.00210 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00044 -0.00408 109 4YY 0.00000 0.00000 -0.00001 -0.00037 -0.00651 110 4ZZ 0.00000 0.00000 0.00002 -0.00035 -0.00590 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 115 2S 0.00000 0.00002 0.00004 -0.00002 0.00018 116 13 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 117 2S 0.00000 -0.00002 0.00094 0.00000 0.00004 118 14 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00094 0.00000 0.00004 101 102 103 104 105 101 2PX 0.60083 102 2PY 0.00000 0.79305 103 2PZ 0.00000 0.00000 0.59356 104 3S 0.00000 0.00000 0.00000 0.74075 105 3PX 0.21200 0.00000 0.00000 0.00000 0.30076 106 3PY 0.00000 0.27981 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.17250 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00537 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00916 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.01666 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 -0.00001 -0.00001 0.00004 0.00000 115 2S 0.00000 0.00210 -0.00046 0.00275 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 117 2S -0.00012 0.00011 0.00027 -0.00015 -0.00097 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 119 2S -0.00012 0.00011 0.00027 -0.00015 -0.00097 106 107 108 109 110 106 3PY 0.39417 107 3PZ 0.00000 0.20237 108 4XX 0.00000 0.00000 0.00032 109 4YY 0.00000 0.00000 0.00012 0.00056 110 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00314 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00047 -0.00031 0.00000 0.00000 0.00000 115 2S 0.01051 -0.00132 -0.00004 -0.00001 -0.00019 116 13 H 1S 0.00001 0.00004 0.00000 0.00000 0.00000 117 2S 0.00096 0.00185 0.00000 0.00000 0.00003 118 14 H 1S 0.00001 0.00004 0.00000 0.00000 0.00000 119 2S 0.00096 0.00185 0.00000 0.00000 0.00003 111 112 113 114 115 111 4XY 0.00005 112 4XZ 0.00000 0.00175 113 4YZ 0.00000 0.00000 0.00144 114 12 H 1S 0.00000 0.00000 0.00000 0.21088 115 2S 0.00000 0.00000 0.00008 0.11289 0.18023 116 13 H 1S 0.00000 0.00000 0.00000 -0.00043 -0.00579 117 2S 0.00000 -0.00002 0.00000 -0.00697 -0.01349 118 14 H 1S 0.00000 0.00000 0.00000 -0.00043 -0.00579 119 2S 0.00000 -0.00002 0.00000 -0.00697 -0.01349 116 117 118 119 116 13 H 1S 0.21210 117 2S 0.11959 0.17980 118 14 H 1S -0.00042 -0.00696 0.21210 119 2S -0.00696 -0.01990 0.11959 0.17980 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.68324 3 2PX 0.69062 4 2PY 0.70667 5 2PZ 0.71252 6 3S 0.64131 7 3PX 0.33786 8 3PY 0.36671 9 3PZ 0.36225 10 4XX 0.00479 11 4YY 0.00207 12 4ZZ -0.00083 13 4XY 0.00128 14 4XZ 0.01177 15 4YZ 0.00828 16 2 C 1S 1.99215 17 2S 0.72136 18 2PX 0.50510 19 2PY 0.73369 20 2PZ 0.71321 21 3S 0.39884 22 3PX 0.32407 23 3PY 0.13074 24 3PZ 0.01390 25 4XX -0.02718 26 4YY -0.00381 27 4ZZ 0.00925 28 4XY 0.00768 29 4XZ 0.01708 30 4YZ 0.03743 31 3 C 1S 1.99174 32 2S 0.67907 33 2PX 0.70498 34 2PY 0.72403 35 2PZ 0.68618 36 3S 0.54938 37 3PX 0.64274 38 3PY 0.15412 39 3PZ 0.19554 40 4XX -0.02426 41 4YY 0.00400 42 4ZZ 0.01061 43 4XY 0.00300 44 4XZ 0.00095 45 4YZ 0.00862 46 4 C 1S 1.99215 47 2S 0.72136 48 2PX 0.50510 49 2PY 0.73369 50 2PZ 0.71321 51 3S 0.39884 52 3PX 0.32407 53 3PY 0.13074 54 3PZ 0.01390 55 4XX -0.02718 56 4YY -0.00381 57 4ZZ 0.00925 58 4XY 0.00768 59 4XZ 0.01708 60 4YZ 0.03743 61 5 C 1S 1.99198 62 2S 0.68324 63 2PX 0.69062 64 2PY 0.70667 65 2PZ 0.71252 66 3S 0.64131 67 3PX 0.33786 68 3PY 0.36671 69 3PZ 0.36225 70 4XX 0.00479 71 4YY 0.00207 72 4ZZ -0.00083 73 4XY 0.00128 74 4XZ 0.01177 75 4YZ 0.00828 76 6 H 1S 0.52654 77 2S 0.36013 78 7 H 1S 0.52705 79 2S 0.36473 80 8 H 1S 0.52705 81 2S 0.36473 82 9 O 1S 1.99243 83 2S 0.89529 84 2PX 0.86314 85 2PY 1.10568 86 2PZ 0.90754 87 3S 1.04917 88 3PX 0.60131 89 3PY 0.69684 90 3PZ 0.47910 91 4XX -0.01056 92 4YY -0.01578 93 4ZZ -0.00113 94 4XY 0.00036 95 4XZ 0.00841 96 4YZ 0.00667 97 10 H 1S 0.53874 98 2S 0.44504 99 11 O 1S 1.99243 100 2S 0.89529 101 2PX 0.86314 102 2PY 1.10568 103 2PZ 0.90754 104 3S 1.04917 105 3PX 0.60131 106 3PY 0.69684 107 3PZ 0.47910 108 4XX -0.01056 109 4YY -0.01578 110 4ZZ -0.00113 111 4XY 0.00036 112 4XZ 0.00841 113 4YZ 0.00667 114 12 H 1S 0.52654 115 2S 0.36013 116 13 H 1S 0.52705 117 2S 0.36473 118 14 H 1S 0.52705 119 2S 0.36473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.541924 0.254207 -0.155674 0.006609 -0.000243 0.000004 2 C 0.254207 4.444359 0.374137 -0.010439 0.006609 -0.000070 3 C -0.155674 0.374137 5.742697 0.374137 -0.155674 0.006449 4 C 0.006609 -0.010439 0.374137 4.444359 0.254207 -0.016880 5 C -0.000243 0.006609 -0.155674 0.254207 5.541924 0.320770 6 H 0.000004 -0.000070 0.006449 -0.016880 0.320770 0.616879 7 H 0.000002 -0.000086 0.006085 -0.017332 0.329895 -0.026681 8 H 0.000002 -0.000086 0.006085 -0.017332 0.329895 -0.026681 9 O 0.000038 0.000130 -0.096365 0.599711 -0.102977 0.012812 10 H -0.003930 -0.043421 0.306562 -0.043421 -0.003930 0.000073 11 O -0.102977 0.599711 -0.096365 0.000130 0.000038 0.000003 12 H 0.320770 -0.016880 0.006449 -0.000070 0.000004 0.000000 13 H 0.329895 -0.017332 0.006085 -0.000086 0.000002 0.000000 14 H 0.329895 -0.017332 0.006085 -0.000086 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000002 0.000038 -0.003930 -0.102977 0.320770 2 C -0.000086 -0.000086 0.000130 -0.043421 0.599711 -0.016880 3 C 0.006085 0.006085 -0.096365 0.306562 -0.096365 0.006449 4 C -0.017332 -0.017332 0.599711 -0.043421 0.000130 -0.000070 5 C 0.329895 0.329895 -0.102977 -0.003930 0.000038 0.000004 6 H -0.026681 -0.026681 0.012812 0.000073 0.000003 0.000000 7 H 0.631083 -0.034243 0.002045 0.001017 0.000003 0.000000 8 H -0.034243 0.631083 0.002045 0.001017 0.000003 0.000000 9 O 0.002045 0.002045 8.158877 0.004059 -0.001893 0.000003 10 H 0.001017 0.001017 0.004059 0.759588 0.004059 0.000073 11 O 0.000003 0.000003 -0.001893 0.004059 8.158877 0.012812 12 H 0.000000 0.000000 0.000003 0.000073 0.012812 0.616879 13 H 0.000000 -0.000004 0.000003 0.001017 0.002045 -0.026681 14 H -0.000004 0.000000 0.000003 0.001017 0.002045 -0.026681 13 14 1 C 0.329895 0.329895 2 C -0.017332 -0.017332 3 C 0.006085 0.006085 4 C -0.000086 -0.000086 5 C 0.000002 0.000002 6 H 0.000000 0.000000 7 H 0.000000 -0.000004 8 H -0.000004 0.000000 9 O 0.000003 0.000003 10 H 0.001017 0.001017 11 O 0.002045 0.002045 12 H -0.026681 -0.026681 13 H 0.631083 -0.034243 14 H -0.034243 0.631083 Mulliken charges: 1 1 C -0.520522 2 C 0.426494 3 C -0.330693 4 C 0.426494 5 C -0.520522 6 H 0.113322 7 H 0.108216 8 H 0.108216 9 O -0.578490 10 H 0.016219 11 O -0.578490 12 H 0.113322 13 H 0.108216 14 H 0.108216 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.190767 2 C 0.426494 3 C -0.314474 4 C 0.426494 5 C -0.190767 9 O -0.578490 11 O -0.578490 Electronic spatial extent (au): = 951.9361 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.7786 Tot= 4.7786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9110 YY= -58.0035 ZZ= -54.5275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2364 YY= -5.8562 ZZ= -2.3802 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4961 XYY= 0.0000 XXY= 0.0000 XXZ= -4.1772 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.1589 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.6306 YYYY= -1018.9133 ZZZZ= -304.1411 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -164.8958 XXZZ= -55.4946 YYZZ= -240.6116 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.778761733368D+02 E-N=-1.372932340614D+03 KE= 3.421547193483D+02 Symmetry A1 KE= 1.809847785274D+02 Symmetry A2 KE= 5.520262647423D+00 Symmetry B1 KE= 8.167984524175D+00 Symmetry B2 KE= 1.474816936493D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -18.900333 29.027093 2 (A1)--O -18.900331 29.027646 3 (A1)--O -10.055344 15.887403 4 (B2)--O -10.055344 15.887210 5 (B2)--O -10.017471 15.882276 6 (A1)--O -10.017469 15.881605 7 (A1)--O -9.956623 15.879549 8 (A1)--O -0.799690 2.547873 9 (B2)--O -0.791074 2.637688 10 (A1)--O -0.575715 1.532605 11 (B2)--O -0.556367 1.418478 12 (A1)--O -0.503155 1.472557 13 (B2)--O -0.379521 1.639278 14 (A1)--O -0.290976 1.684679 15 (B2)--O -0.264347 1.242311 16 (A1)--O -0.264333 1.271307 17 (B1)--O -0.260345 0.947550 18 (A2)--O -0.254818 0.955723 19 (A1)--O -0.233448 1.117989 20 (B2)--O -0.201266 2.119116 21 (B2)--O -0.189794 1.536298 22 (A1)--O -0.172648 1.940596 23 (B1)--O -0.160636 1.480958 24 (A2)--O -0.132860 1.804409 25 (A1)--O -0.041940 2.248580 26 (B2)--O -0.016301 2.351097 27 (B1)--O -0.000390 1.655484 28 (A2)--V 0.187816 1.887176 29 (A1)--V 0.256233 0.963475 30 (B1)--V 0.265814 1.283209 31 (B2)--V 0.267422 1.003703 32 (B2)--V 0.311881 0.945495 33 (A1)--V 0.312080 0.928029 34 (A2)--V 0.323598 0.987633 35 (A1)--V 0.326163 1.256232 36 (B1)--V 0.372071 1.585880 37 (A1)--V 0.402860 1.691106 38 (B2)--V 0.411799 1.643000 39 (B2)--V 0.484159 1.946018 40 (A1)--V 0.497416 1.693926 41 (B2)--V 0.585748 1.645425 42 (A1)--V 0.609911 2.397242 43 (B1)--V 0.709074 1.819437 44 (A2)--V 0.723636 1.768588 45 (A1)--V 0.739429 2.399485 46 (B2)--V 0.742793 2.225032 47 (B2)--V 0.758798 2.453449 48 (A1)--V 0.774830 1.954829 49 (B1)--V 0.787074 1.918552 50 (A1)--V 0.827757 2.092058 51 (A1)--V 0.855357 3.020105 52 (A2)--V 0.887898 2.085247 53 (B1)--V 0.895502 2.198908 54 (B2)--V 0.908098 3.326497 55 (A1)--V 0.914020 2.317156 56 (B2)--V 0.927096 2.168544 57 (A2)--V 1.019539 2.594073 58 (B1)--V 1.023736 2.606933 59 (A1)--V 1.027459 2.607725 60 (B2)--V 1.052661 2.642839 61 (A1)--V 1.065878 2.733530 62 (A1)--V 1.078565 2.515639 63 (B2)--V 1.090992 2.714853 64 (B2)--V 1.101408 2.669093 65 (A1)--V 1.116574 2.623119 66 (B2)--V 1.179167 2.518311 67 (A2)--V 1.218765 3.539651 68 (B1)--V 1.240763 3.432826 69 (A1)--V 1.244393 2.874567 70 (B2)--V 1.323248 2.519635 71 (B2)--V 1.365360 3.107974 72 (A1)--V 1.370210 2.460781 73 (A1)--V 1.383255 2.347700 74 (A1)--V 1.497024 2.694280 75 (A2)--V 1.548215 2.479220 76 (B1)--V 1.587663 2.531602 77 (B2)--V 1.615882 2.616194 78 (A2)--V 1.630937 2.578685 79 (B1)--V 1.722934 2.722592 80 (B2)--V 1.848598 3.097608 81 (A1)--V 1.899195 2.850213 82 (B2)--V 1.930213 2.985047 83 (B2)--V 1.979593 3.310750 84 (A1)--V 1.980518 3.342496 85 (A2)--V 2.010103 2.835649 86 (B1)--V 2.022172 2.837034 87 (A1)--V 2.052201 3.025972 88 (B1)--V 2.085851 3.086496 89 (A1)--V 2.122469 3.093860 90 (B2)--V 2.123634 3.130859 91 (B2)--V 2.157491 3.176695 92 (A2)--V 2.170950 3.184564 93 (A1)--V 2.186939 3.176073 94 (B1)--V 2.312229 3.416890 95 (A1)--V 2.312635 3.831347 96 (B2)--V 2.336224 3.585413 97 (A2)--V 2.361651 3.497805 98 (A1)--V 2.424460 3.688154 99 (A1)--V 2.514686 3.795502 100 (A2)--V 2.546537 3.612030 101 (B1)--V 2.566734 3.664962 102 (B2)--V 2.575859 4.083167 103 (B2)--V 2.620015 3.933536 104 (B1)--V 2.756938 3.767242 105 (A1)--V 2.834856 4.269562 106 (A1)--V 2.910872 4.339859 107 (A2)--V 2.929853 3.974234 108 (B2)--V 2.951095 4.435429 109 (A1)--V 3.136888 4.885571 110 (B2)--V 3.157886 5.059200 111 (B2)--V 3.187215 4.715165 112 (A1)--V 3.441642 5.215979 113 (A1)--V 4.149855 10.290493 114 (B2)--V 4.204489 10.324571 115 (A1)--V 4.367692 10.333477 116 (B2)--V 4.420129 10.526262 117 (A1)--V 4.454958 10.662961 118 (B2)--V 4.633529 10.760358 119 (A1)--V 4.815028 10.311069 Total kinetic energy from orbitals= 3.421547193483D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286692/Gau-9569.EIn" output file "/scratch/webmo-13362/286692/Gau-9569.EOu" message file "/scratch/webmo-13362/286692/Gau-9569.EMs" fchk file "/scratch/webmo-13362/286692/Gau-9569.EFC" mat. el file "/scratch/webmo-13362/286692/Gau-9569.EUF" Writing Wrt12E file "/scratch/webmo-13362/286692/Gau-9569.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7140 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H7O2(-1) pentandione enolate NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.01743 2 C 1 s Val( 2s) 1.14475 -0.03898 3 C 1 s Ryd( 3s) 0.00040 1.55593 4 C 1 s Ryd( 4s) 0.00001 4.28018 5 C 1 px Val( 2p) 1.21328 0.07590 6 C 1 px Ryd( 3p) 0.00008 0.79334 7 C 1 py Val( 2p) 1.18279 0.08300 8 C 1 py Ryd( 3p) 0.00177 0.78727 9 C 1 pz Val( 2p) 1.19628 0.08472 10 C 1 pz Ryd( 3p) 0.00120 0.77299 11 C 1 dxy Ryd( 3d) 0.00016 1.90659 12 C 1 dxz Ryd( 3d) 0.00156 2.33354 13 C 1 dyz Ryd( 3d) 0.00099 2.37226 14 C 1 dx2y2 Ryd( 3d) 0.00131 2.35200 15 C 1 dz2 Ryd( 3d) 0.00020 2.08349 16 C 2 s Cor( 1s) 2.00000 -10.05531 17 C 2 s Val( 2s) 0.83615 0.12027 18 C 2 s Ryd( 3s) 0.00335 1.52675 19 C 2 s Ryd( 4s) 0.00018 3.90973 20 C 2 px Val( 2p) 0.83817 0.10376 21 C 2 px Ryd( 3p) 0.00222 0.82194 22 C 2 py Val( 2p) 1.00029 0.20485 23 C 2 py Ryd( 3p) 0.00627 1.03720 24 C 2 pz Val( 2p) 0.80546 0.25480 25 C 2 pz Ryd( 3p) 0.01933 1.02133 26 C 2 dxy Ryd( 3d) 0.00074 2.11007 27 C 2 dxz Ryd( 3d) 0.00196 2.28589 28 C 2 dyz Ryd( 3d) 0.00292 2.72119 29 C 2 dx2y2 Ryd( 3d) 0.00044 2.46001 30 C 2 dz2 Ryd( 3d) 0.00147 2.60404 31 C 3 s Cor( 1s) 2.00000 -9.95660 32 C 3 s Val( 2s) 0.98600 0.10231 33 C 3 s Ryd( 3s) 0.00084 1.25896 34 C 3 s Ryd( 4s) 0.00010 4.43895 35 C 3 px Val( 2p) 1.34180 0.08959 36 C 3 px Ryd( 3p) 0.00317 0.84532 37 C 3 py Val( 2p) 1.09744 0.19474 38 C 3 py Ryd( 3p) 0.00231 1.08453 39 C 3 pz Val( 2p) 1.15222 0.16445 40 C 3 pz Ryd( 3p) 0.00340 1.32581 41 C 3 dxy Ryd( 3d) 0.00016 2.16042 42 C 3 dxz Ryd( 3d) 0.00012 2.01311 43 C 3 dyz Ryd( 3d) 0.00078 2.58495 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.61504 45 C 3 dz2 Ryd( 3d) 0.00112 2.45439 46 C 4 s Cor( 1s) 2.00000 -10.05531 47 C 4 s Val( 2s) 0.83615 0.12027 48 C 4 s Ryd( 3s) 0.00335 1.52675 49 C 4 s Ryd( 4s) 0.00018 3.90973 50 C 4 px Val( 2p) 0.83817 0.10376 51 C 4 px Ryd( 3p) 0.00222 0.82194 52 C 4 py Val( 2p) 1.00029 0.20485 53 C 4 py Ryd( 3p) 0.00627 1.03720 54 C 4 pz Val( 2p) 0.80546 0.25480 55 C 4 pz Ryd( 3p) 0.01933 1.02133 56 C 4 dxy Ryd( 3d) 0.00074 2.11007 57 C 4 dxz Ryd( 3d) 0.00196 2.28589 58 C 4 dyz Ryd( 3d) 0.00292 2.72119 59 C 4 dx2y2 Ryd( 3d) 0.00044 2.46001 60 C 4 dz2 Ryd( 3d) 0.00147 2.60404 61 C 5 s Cor( 1s) 1.99999 -10.01743 62 C 5 s Val( 2s) 1.14475 -0.03898 63 C 5 s Ryd( 3s) 0.00040 1.55593 64 C 5 s Ryd( 4s) 0.00001 4.28018 65 C 5 px Val( 2p) 1.21328 0.07590 66 C 5 px Ryd( 3p) 0.00008 0.79334 67 C 5 py Val( 2p) 1.18279 0.08300 68 C 5 py Ryd( 3p) 0.00177 0.78727 69 C 5 pz Val( 2p) 1.19628 0.08472 70 C 5 pz Ryd( 3p) 0.00120 0.77299 71 C 5 dxy Ryd( 3d) 0.00016 1.90659 72 C 5 dxz Ryd( 3d) 0.00156 2.33354 73 C 5 dyz Ryd( 3d) 0.00099 2.37226 74 C 5 dx2y2 Ryd( 3d) 0.00131 2.35200 75 C 5 dz2 Ryd( 3d) 0.00020 2.08349 76 H 6 s Val( 1s) 0.77867 0.24742 77 H 6 s Ryd( 2s) 0.00298 0.80316 78 H 7 s Val( 1s) 0.78884 0.22664 79 H 7 s Ryd( 2s) 0.00141 0.80671 80 H 8 s Val( 1s) 0.78884 0.22664 81 H 8 s Ryd( 2s) 0.00141 0.80671 82 O 9 s Cor( 1s) 2.00000 -18.90027 83 O 9 s Val( 2s) 1.70255 -0.43834 84 O 9 s Ryd( 3s) 0.00041 2.11476 85 O 9 s Ryd( 4s) 0.00006 3.73355 86 O 9 px Val( 2p) 1.49100 -0.01725 87 O 9 px Ryd( 3p) 0.00103 1.23237 88 O 9 py Val( 2p) 1.86678 -0.02696 89 O 9 py Ryd( 3p) 0.00194 1.39590 90 O 9 pz Val( 2p) 1.59483 -0.04667 91 O 9 pz Ryd( 3p) 0.00035 1.51058 92 O 9 dxy Ryd( 3d) 0.00008 2.05947 93 O 9 dxz Ryd( 3d) 0.00303 2.21683 94 O 9 dyz Ryd( 3d) 0.00291 2.43655 95 O 9 dx2y2 Ryd( 3d) 0.00009 2.09054 96 O 9 dz2 Ryd( 3d) 0.00406 2.77485 97 H 10 s Val( 1s) 0.81859 0.25788 98 H 10 s Ryd( 2s) 0.00124 0.82948 99 O 11 s Cor( 1s) 2.00000 -18.90027 100 O 11 s Val( 2s) 1.70255 -0.43834 101 O 11 s Ryd( 3s) 0.00041 2.11476 102 O 11 s Ryd( 4s) 0.00006 3.73355 103 O 11 px Val( 2p) 1.49100 -0.01725 104 O 11 px Ryd( 3p) 0.00103 1.23237 105 O 11 py Val( 2p) 1.86678 -0.02696 106 O 11 py Ryd( 3p) 0.00194 1.39590 107 O 11 pz Val( 2p) 1.59483 -0.04667 108 O 11 pz Ryd( 3p) 0.00035 1.51058 109 O 11 dxy Ryd( 3d) 0.00008 2.05947 110 O 11 dxz Ryd( 3d) 0.00303 2.21683 111 O 11 dyz Ryd( 3d) 0.00291 2.43655 112 O 11 dx2y2 Ryd( 3d) 0.00009 2.09054 113 O 11 dz2 Ryd( 3d) 0.00406 2.77485 114 H 12 s Val( 1s) 0.77867 0.24742 115 H 12 s Ryd( 2s) 0.00298 0.80316 116 H 13 s Val( 1s) 0.78884 0.22664 117 H 13 s Ryd( 2s) 0.00141 0.80671 118 H 14 s Val( 1s) 0.78884 0.22664 119 H 14 s Ryd( 2s) 0.00141 0.80671 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.74478 1.99999 4.73711 0.00767 6.74478 C 2 0.48105 2.00000 3.48008 0.03888 5.51895 C 3 -0.59014 2.00000 4.57746 0.01269 6.59014 C 4 0.48105 2.00000 3.48008 0.03888 5.51895 C 5 -0.74478 1.99999 4.73711 0.00767 6.74478 H 6 0.21835 0.00000 0.77867 0.00298 0.78165 H 7 0.20975 0.00000 0.78884 0.00141 0.79025 H 8 0.20975 0.00000 0.78884 0.00141 0.79025 O 9 -0.66912 2.00000 6.65516 0.01396 8.66912 H 10 0.18016 0.00000 0.81859 0.00124 0.81984 O 11 -0.66912 2.00000 6.65516 0.01396 8.66912 H 12 0.21835 0.00000 0.77867 0.00298 0.78165 H 13 0.20975 0.00000 0.78884 0.00141 0.79025 H 14 0.20975 0.00000 0.78884 0.00141 0.79025 ==================================================================== * Total * -1.00000 13.99997 39.85344 0.14659 54.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 39.85344 ( 99.6336% of 40) Natural Minimal Basis 53.85341 ( 99.7285% of 54) Natural Rydberg Basis 0.14659 ( 0.2715% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.59) C 2 [core]2s( 0.84)2p( 2.64)3p( 0.03)3d( 0.01) C 3 [core]2s( 0.99)2p( 3.59)3p( 0.01) C 4 [core]2s( 0.84)2p( 2.64)3p( 0.03)3d( 0.01) C 5 [core]2s( 1.14)2p( 3.59) H 6 1s( 0.78) H 7 1s( 0.79) H 8 1s( 0.79) O 9 [core]2s( 1.70)2p( 4.95)3d( 0.01) H 10 1s( 0.82) O 11 [core]2s( 1.70)2p( 4.95)3d( 0.01) H 12 1s( 0.78) H 13 1s( 0.79) H 14 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 52.87414 1.12586 7 15 0 5 3 2 2 2 1.88 52.88744 1.11256 7 15 0 5 1 2 3 2 1.74 52.88744 1.11256 7 15 0 5 1 2 4 2 1.72 52.88744 1.11256 7 15 0 5 1 2 5 2 1.69 52.88744 1.11256 7 15 0 5 1 2 6 2 1.49 52.29401 1.70599 7 14 0 6 0 2 7 2 1.88 52.88744 1.11256 7 15 0 5 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 38.88746 ( 97.219% of 40) ================== ============================= Total Lewis 52.88744 ( 97.940% of 54) ----------------------------------------------------- Valence non-Lewis 1.01280 ( 1.876% of 54) Rydberg non-Lewis 0.09977 ( 0.185% of 54) ================== ============================= Total non-Lewis 1.11256 ( 2.060% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 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 2. (2.00000) CR ( 1) C 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 3. (2.00000) CR ( 1) C 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 4. (2.00000) CR ( 1) C 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 5. (1.99999) CR ( 1) C 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 6. (2.00000) CR ( 1) O 9 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 7. (2.00000) CR ( 1) O 11 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 8. (1.34304) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0000 9. (1.97774) LP ( 1) O 9 s( 59.09%)p 0.69( 40.87%)d 0.00( 0.04%) 0.0000 0.7687 0.0073 -0.0004 0.0000 0.0000 0.1449 -0.0036 -0.6227 0.0012 0.0000 0.0000 0.0057 0.0023 -0.0178 10. (1.88748) LP ( 2) O 9 s( 0.01%)p 1.00( 99.85%)d 0.00( 0.14%) 0.0000 0.0066 -0.0017 0.0021 0.0000 0.0000 0.9714 -0.0074 0.2342 0.0003 0.0000 0.0000 0.0345 0.0062 0.0145 11. (1.97774) LP ( 1) O 11 s( 59.09%)p 0.69( 40.87%)d 0.00( 0.04%) 0.0000 0.7687 0.0073 -0.0004 0.0000 0.0000 -0.1449 0.0036 -0.6227 0.0012 0.0000 0.0000 -0.0057 0.0023 -0.0178 12. (1.88748) LP ( 2) O 11 s( 0.01%)p 1.00( 99.85%)d 0.00( 0.14%) 0.0000 0.0066 -0.0017 0.0021 0.0000 0.0000 -0.9714 0.0074 0.2342 0.0003 0.0000 0.0000 -0.0345 0.0062 0.0145 13. (1.99024) BD ( 1) C 1- C 2 ( 54.23%) 0.7364* C 1 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.05%) 0.0000 0.5362 0.0026 -0.0015 0.0000 0.0000 0.6585 -0.0127 -0.5275 0.0002 0.0000 0.0000 -0.0189 -0.0108 0.0006 ( 45.77%) 0.6766* C 2 s( 29.30%)p 2.41( 70.64%)d 0.00( 0.06%) 0.0000 0.5410 0.0165 -0.0016 0.0000 0.0000 -0.6704 -0.0073 0.5064 -0.0193 0.0000 0.0000 -0.0225 -0.0110 0.0035 14. (1.99315) BD ( 1) C 1- H 12 ( 61.10%) 0.7817* C 1 s( 24.05%)p 3.16( 75.87%)d 0.00( 0.08%) 0.0000 0.4904 -0.0017 0.0004 0.0000 0.0000 -0.7516 -0.0013 -0.4402 0.0054 0.0000 0.0000 0.0216 -0.0185 -0.0038 ( 38.90%) 0.6237* H 12 s(100.00%) 1.0000 0.0020 15. (1.98642) BD ( 1) C 1- H 13 ( 60.52%) 0.7780* C 1 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 0.4857 -0.0023 0.0004 0.7067 0.0048 0.0159 -0.0078 0.5133 0.0038 0.0006 0.0244 0.0004 0.0165 0.0023 ( 39.48%) 0.6283* H 13 s(100.00%) 1.0000 0.0013 16. (1.98642) BD ( 1) C 1- H 14 ( 60.52%) 0.7780* C 1 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 0.4857 -0.0023 0.0004 -0.7067 -0.0048 0.0159 -0.0078 0.5133 0.0038 -0.0006 -0.0244 0.0004 0.0165 0.0023 ( 39.48%) 0.6283* H 14 s(100.00%) 1.0000 0.0013 17. (1.98492) BD ( 1) C 2- C 3 ( 49.11%) 0.7008* C 2 s( 39.29%)p 1.54( 60.66%)d 0.00( 0.05%) 0.0000 0.6267 0.0103 0.0037 0.0000 0.0000 0.7235 0.0061 0.2882 -0.0077 0.0000 0.0000 0.0173 -0.0138 -0.0056 ( 50.89%) 0.7134* C 3 s( 36.00%)p 1.78( 63.95%)d 0.00( 0.06%) 0.0000 0.5999 -0.0061 -0.0029 0.0000 0.0000 -0.7067 -0.0175 -0.3738 -0.0039 0.0000 0.0000 0.0161 -0.0176 -0.0023 18. (1.99548) BD ( 1) C 2- O 11 ( 34.74%) 0.5894* C 2 s( 31.23%)p 2.20( 68.62%)d 0.00( 0.15%) 0.0000 0.5576 -0.0365 -0.0052 0.0000 0.0000 -0.1607 -0.0099 -0.8095 -0.0703 0.0000 0.0000 0.0163 0.0019 0.0357 ( 65.26%) 0.8078* O 11 s( 40.88%)p 1.44( 58.84%)d 0.01( 0.27%) 0.0000 0.6393 -0.0134 0.0008 0.0000 0.0000 0.1839 0.0012 0.7446 0.0116 0.0000 0.0000 0.0203 0.0004 0.0481 19. (1.98106) BD ( 2) C 2- O 11 ( 29.88%) 0.5466* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0435 0.0000 0.0000 0.0000 0.0000 -0.0136 -0.0460 0.0000 0.0000 0.0000 ( 70.12%) 0.8374* O 11 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0100 0.0000 0.0000 0.0000 0.0000 0.0074 0.0461 0.0000 0.0000 0.0000 20. (1.98492) BD ( 1) C 3- C 4 ( 50.89%) 0.7134* C 3 s( 36.00%)p 1.78( 63.95%)d 0.00( 0.06%) 0.0000 0.5999 -0.0061 -0.0029 0.0000 0.0000 0.7067 0.0175 -0.3738 -0.0039 0.0000 0.0000 -0.0161 -0.0176 -0.0023 ( 49.11%) 0.7008* C 4 s( 39.29%)p 1.54( 60.66%)d 0.00( 0.05%) 0.0000 0.6267 0.0103 0.0037 0.0000 0.0000 -0.7235 -0.0061 0.2882 -0.0077 0.0000 0.0000 -0.0173 -0.0138 -0.0056 21. (1.97858) BD ( 1) C 3- H 10 ( 59.01%) 0.7682* C 3 s( 27.95%)p 2.57( 71.97%)d 0.00( 0.08%) 0.0000 0.5286 0.0051 0.0062 0.0000 0.0000 0.0000 0.0000 0.8483 0.0090 0.0000 0.0000 0.0000 -0.0040 0.0279 ( 40.99%) 0.6402* H 10 s(100.00%) 1.0000 0.0015 22. (1.99024) BD ( 1) C 4- C 5 ( 45.77%) 0.6766* C 4 s( 29.30%)p 2.41( 70.64%)d 0.00( 0.06%) 0.0000 0.5410 0.0165 -0.0016 0.0000 0.0000 0.6704 0.0073 0.5064 -0.0193 0.0000 0.0000 0.0225 -0.0110 0.0035 ( 54.23%) 0.7364* C 5 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.05%) 0.0000 0.5362 0.0026 -0.0015 0.0000 0.0000 -0.6585 0.0127 -0.5275 0.0002 0.0000 0.0000 0.0189 -0.0108 0.0006 23. (1.99548) BD ( 1) C 4- O 9 ( 34.74%) 0.5894* C 4 s( 31.23%)p 2.20( 68.62%)d 0.00( 0.15%) 0.0000 0.5576 -0.0365 -0.0052 0.0000 0.0000 0.1607 0.0099 -0.8095 -0.0703 0.0000 0.0000 -0.0163 0.0019 0.0357 ( 65.26%) 0.8078* O 9 s( 40.88%)p 1.44( 58.84%)d 0.01( 0.27%) 0.0000 0.6393 -0.0134 0.0008 0.0000 0.0000 -0.1839 -0.0012 0.7446 0.0116 0.0000 0.0000 -0.0203 0.0004 0.0481 24. (1.98106) BD ( 2) C 4- O 9 ( 29.88%) 0.5466* C 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0460 0.0000 0.0000 0.0000 ( 70.12%) 0.8374* O 9 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0461 0.0000 0.0000 0.0000 25. (1.99315) BD ( 1) C 5- H 6 ( 61.10%) 0.7817* C 5 s( 24.05%)p 3.16( 75.87%)d 0.00( 0.08%) 0.0000 0.4904 -0.0017 0.0004 0.0000 0.0000 0.7516 0.0013 -0.4402 0.0054 0.0000 0.0000 -0.0216 -0.0185 -0.0038 ( 38.90%) 0.6237* H 6 s(100.00%) 1.0000 0.0020 26. (1.98642) BD ( 1) C 5- H 7 ( 60.52%) 0.7780* C 5 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 0.4857 -0.0023 0.0004 -0.7067 -0.0048 -0.0159 0.0078 0.5133 0.0038 0.0006 -0.0244 -0.0004 0.0165 0.0023 ( 39.48%) 0.6283* H 7 s(100.00%) 1.0000 0.0013 27. (1.98642) BD ( 1) C 5- H 8 ( 60.52%) 0.7780* C 5 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 0.4857 -0.0023 0.0004 0.7067 0.0048 -0.0159 0.0078 0.5133 0.0038 -0.0006 0.0244 -0.0004 0.0165 0.0023 ( 39.48%) 0.6283* H 8 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 28. (0.06923) BD*( 1) C 1- C 2 ( 45.77%) 0.6766* C 1 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.05%) 0.0000 -0.5362 -0.0026 0.0015 0.0000 0.0000 -0.6585 0.0127 0.5275 -0.0002 0.0000 0.0000 0.0189 0.0108 -0.0006 ( 54.23%) -0.7364* C 2 s( 29.30%)p 2.41( 70.64%)d 0.00( 0.06%) 0.0000 -0.5410 -0.0165 0.0016 0.0000 0.0000 0.6704 0.0073 -0.5064 0.0193 0.0000 0.0000 0.0225 0.0110 -0.0035 29. (0.00538) BD*( 1) C 1- H 12 ( 38.90%) 0.6237* C 1 s( 24.05%)p 3.16( 75.87%)d 0.00( 0.08%) 0.0000 -0.4904 0.0017 -0.0004 0.0000 0.0000 0.7516 0.0013 0.4402 -0.0054 0.0000 0.0000 -0.0216 0.0185 0.0038 ( 61.10%) -0.7817* H 12 s(100.00%) -1.0000 -0.0020 30. (0.00765) BD*( 1) C 1- H 13 ( 39.48%) 0.6283* C 1 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 -0.4857 0.0023 -0.0004 -0.7067 -0.0048 -0.0159 0.0078 -0.5133 -0.0038 -0.0006 -0.0244 -0.0004 -0.0165 -0.0023 ( 60.52%) -0.7780* H 13 s(100.00%) -1.0000 -0.0013 31. (0.00765) BD*( 1) C 1- H 14 ( 39.48%) 0.6283* C 1 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 -0.4857 0.0023 -0.0004 0.7067 0.0048 -0.0159 0.0078 -0.5133 -0.0038 0.0006 0.0244 -0.0004 -0.0165 -0.0023 ( 60.52%) -0.7780* H 14 s(100.00%) -1.0000 -0.0013 32. (0.04636) BD*( 1) C 2- C 3 ( 50.89%) 0.7134* C 2 s( 39.29%)p 1.54( 60.66%)d 0.00( 0.05%) 0.0000 0.6267 0.0103 0.0037 0.0000 0.0000 0.7235 0.0061 0.2882 -0.0077 0.0000 0.0000 0.0173 -0.0138 -0.0056 ( 49.11%) -0.7008* C 3 s( 36.00%)p 1.78( 63.95%)d 0.00( 0.06%) 0.0000 0.5999 -0.0061 -0.0029 0.0000 0.0000 -0.7067 -0.0175 -0.3738 -0.0039 0.0000 0.0000 0.0161 -0.0176 -0.0023 33. (0.01259) BD*( 1) C 2- O 11 ( 65.26%) 0.8078* C 2 s( 31.23%)p 2.20( 68.62%)d 0.00( 0.15%) 0.0000 0.5576 -0.0365 -0.0052 0.0000 0.0000 -0.1607 -0.0099 -0.8095 -0.0703 0.0000 0.0000 0.0163 0.0019 0.0357 ( 34.74%) -0.5894* O 11 s( 40.88%)p 1.44( 58.84%)d 0.01( 0.27%) 0.0000 0.6393 -0.0134 0.0008 0.0000 0.0000 0.1839 0.0012 0.7446 0.0116 0.0000 0.0000 0.0203 0.0004 0.0481 34. (0.35112) BD*( 2) C 2- O 11 ( 70.12%) 0.8374* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0435 0.0000 0.0000 0.0000 0.0000 -0.0136 -0.0460 0.0000 0.0000 0.0000 ( 29.88%) -0.5466* O 11 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0100 0.0000 0.0000 0.0000 0.0000 0.0074 0.0461 0.0000 0.0000 0.0000 35. (0.04636) BD*( 1) C 3- C 4 ( 49.11%) 0.7008* C 3 s( 36.00%)p 1.78( 63.95%)d 0.00( 0.06%) 0.0000 -0.5999 0.0061 0.0029 0.0000 0.0000 -0.7067 -0.0175 0.3738 0.0039 0.0000 0.0000 0.0161 0.0176 0.0023 ( 50.89%) -0.7134* C 4 s( 39.29%)p 1.54( 60.66%)d 0.00( 0.05%) 0.0000 -0.6267 -0.0103 -0.0037 0.0000 0.0000 0.7235 0.0061 -0.2882 0.0077 0.0000 0.0000 0.0173 0.0138 0.0056 36. (0.01282) BD*( 1) C 3- H 10 ( 40.99%) 0.6402* C 3 s( 27.95%)p 2.57( 71.97%)d 0.00( 0.08%) 0.0000 -0.5286 -0.0051 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.8483 -0.0090 0.0000 0.0000 0.0000 0.0040 -0.0279 ( 59.01%) -0.7682* H 10 s(100.00%) -1.0000 -0.0015 37. (0.06923) BD*( 1) C 4- C 5 ( 54.23%) 0.7364* C 4 s( 29.30%)p 2.41( 70.64%)d 0.00( 0.06%) 0.0000 0.5410 0.0165 -0.0016 0.0000 0.0000 0.6704 0.0073 0.5064 -0.0193 0.0000 0.0000 0.0225 -0.0110 0.0035 ( 45.77%) -0.6766* C 5 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.05%) 0.0000 0.5362 0.0026 -0.0015 0.0000 0.0000 -0.6585 0.0127 -0.5275 0.0002 0.0000 0.0000 0.0189 -0.0108 0.0006 38. (0.01259) BD*( 1) C 4- O 9 ( 65.26%) 0.8078* C 4 s( 31.23%)p 2.20( 68.62%)d 0.00( 0.15%) 0.0000 0.5576 -0.0365 -0.0052 0.0000 0.0000 0.1607 0.0099 -0.8095 -0.0703 0.0000 0.0000 -0.0163 0.0019 0.0357 ( 34.74%) -0.5894* O 9 s( 40.88%)p 1.44( 58.84%)d 0.01( 0.27%) 0.0000 0.6393 -0.0134 0.0008 0.0000 0.0000 -0.1839 -0.0012 0.7446 0.0116 0.0000 0.0000 -0.0203 0.0004 0.0481 39. (0.35112) BD*( 2) C 4- O 9 ( 70.12%) 0.8374* C 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0460 0.0000 0.0000 0.0000 ( 29.88%) -0.5466* O 9 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0461 0.0000 0.0000 0.0000 40. (0.00538) BD*( 1) C 5- H 6 ( 38.90%) 0.6237* C 5 s( 24.05%)p 3.16( 75.87%)d 0.00( 0.08%) 0.0000 -0.4904 0.0017 -0.0004 0.0000 0.0000 -0.7516 -0.0013 0.4402 -0.0054 0.0000 0.0000 0.0216 0.0185 0.0038 ( 61.10%) -0.7817* H 6 s(100.00%) -1.0000 -0.0020 41. (0.00765) BD*( 1) C 5- H 7 ( 39.48%) 0.6283* C 5 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 -0.4857 0.0023 -0.0004 0.7067 0.0048 0.0159 -0.0078 -0.5133 -0.0038 -0.0006 0.0244 0.0004 -0.0165 -0.0023 ( 60.52%) -0.7780* H 7 s(100.00%) -1.0000 -0.0013 42. (0.00765) BD*( 1) C 5- H 8 ( 39.48%) 0.6283* C 5 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 -0.4857 0.0023 -0.0004 -0.7067 -0.0048 0.0159 -0.0078 -0.5133 -0.0038 0.0006 -0.0244 0.0004 -0.0165 -0.0023 ( 60.52%) -0.7780* H 8 s(100.00%) -1.0000 -0.0013 43. (0.00198) RY ( 1) C 1 s( 4.12%)p22.56( 92.87%)d 0.73( 3.01%) 0.0000 -0.0073 0.2026 -0.0077 0.0000 0.0000 -0.0115 -0.7504 -0.0032 -0.6046 0.0000 0.0000 -0.0588 0.1182 0.1125 44. (0.00099) RY ( 2) C 1 s( 26.11%)p 2.27( 59.32%)d 0.56( 14.57%) 0.0000 -0.0095 0.5091 0.0421 0.0000 0.0000 0.0018 -0.4499 0.0071 0.6251 0.0000 0.0000 0.0663 -0.1837 -0.3280 45. (0.00031) RY ( 3) C 1 s( 0.00%)p 1.00( 2.67%)d36.52( 97.33%) 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.1617 0.0000 0.0000 0.0000 0.0000 -0.6937 0.7015 0.0000 0.0000 0.0000 46. (0.00010) RY ( 4) C 1 s( 8.69%)p 3.72( 32.32%)d 6.79( 59.00%) 47. (0.00005) RY ( 5) C 1 s( 0.00%)p 1.00( 40.92%)d 1.44( 59.08%) 48. (0.00004) RY ( 6) C 1 s( 42.61%)p 0.23( 9.73%)d 1.12( 47.66%) 49. (0.00001) RY ( 7) C 1 s( 27.96%)p 0.10( 2.68%)d 2.48( 69.36%) 50. (0.00000) RY ( 8) C 1 s( 48.85%)p 0.03( 1.49%)d 1.02( 49.66%) 51. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 56.53%)d 0.77( 43.47%) 52. (0.00000) RY (10) C 1 s( 41.70%)p 0.04( 1.75%)d 1.36( 56.55%) 53. (0.01755) RY ( 1) C 2 s( 9.43%)p 9.54( 89.92%)d 0.07( 0.65%) 0.0000 0.0522 0.3014 -0.0268 0.0000 0.0000 -0.0219 0.2175 -0.0531 0.9212 0.0000 0.0000 0.0773 0.0005 0.0229 54. (0.00702) RY ( 2) C 2 s( 0.67%)p99.99( 77.28%)d32.71( 22.04%) 0.0000 0.0072 0.0809 0.0121 0.0000 0.0000 0.0183 -0.8546 -0.0089 0.2051 0.0000 0.0000 -0.4169 0.0653 0.2059 55. (0.00375) RY ( 3) C 2 s( 0.00%)p 1.00( 20.67%)d 3.84( 79.33%) 0.0000 0.0000 0.0000 0.0000 0.0618 0.4504 0.0000 0.0000 0.0000 0.0000 0.4002 0.7957 0.0000 0.0000 0.0000 56. (0.00181) RY ( 4) C 2 s( 1.10%)p20.02( 22.01%)d69.94( 76.89%) 0.0000 0.0028 0.0963 -0.0415 0.0000 0.0000 0.0204 0.4622 -0.0123 -0.0769 0.0000 0.0000 -0.8432 0.1042 0.2170 57. (0.00116) RY ( 5) C 2 s( 0.00%)p 1.00( 66.16%)d 0.51( 33.84%) 0.0000 0.0000 0.0000 0.0000 0.0195 0.8132 0.0000 0.0000 0.0000 0.0000 -0.5518 -0.1842 0.0000 0.0000 0.0000 58. (0.00074) RY ( 6) C 2 s( 58.15%)p 0.09( 5.10%)d 0.63( 36.75%) 0.0000 -0.0020 0.7592 0.0708 0.0000 0.0000 -0.0018 -0.0719 -0.0418 -0.2100 0.0000 0.0000 -0.1060 -0.3124 -0.5086 59. (0.00021) RY ( 7) C 2 s( 50.46%)p 0.09( 4.65%)d 0.89( 44.88%) 0.0000 0.0196 -0.4993 0.5049 0.0000 0.0000 -0.0058 -0.0063 -0.0158 0.2150 0.0000 0.0000 -0.2782 -0.2210 -0.5680 60. (0.00011) RY ( 8) C 2 s( 77.19%)p 0.01( 0.97%)d 0.28( 21.84%) 0.0000 -0.0039 0.2550 0.8408 0.0000 0.0000 -0.0021 0.0442 0.0043 -0.0878 0.0000 0.0000 0.1365 0.3399 0.2902 61. (0.00001) RY ( 9) C 2 s( 0.00%)p 1.00( 13.40%)d 6.46( 86.60%) 62. (0.00000) RY (10) C 2 s( 3.18%)p 0.05( 0.14%)d30.37( 96.67%) 63. (0.00355) RY ( 1) C 3 s( 7.74%)p11.58( 89.65%)d 0.34( 2.60%) 0.0000 0.0015 0.2777 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0034 -0.9469 0.0000 0.0000 0.0000 0.0801 0.1401 64. (0.00204) RY ( 2) C 3 s( 0.00%)p 1.00( 97.57%)d 0.02( 2.43%) 0.0000 0.0000 0.0000 0.0000 0.0281 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1558 0.0000 0.0000 0.0000 65. (0.00190) RY ( 3) C 3 s( 0.00%)p 1.00( 93.68%)d 0.07( 6.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.9677 0.0000 0.0000 0.0000 0.0000 0.2515 0.0000 0.0000 66. (0.00074) RY ( 4) C 3 s( 69.95%)p 0.03( 2.44%)d 0.39( 27.61%) 0.0000 0.0043 0.8317 -0.0879 0.0000 0.0000 0.0000 0.0000 0.0059 0.1562 0.0000 0.0000 0.0000 -0.2252 -0.4747 67. (0.00016) RY ( 5) C 3 s( 0.00%)p 0.00( 0.00%)d 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 68. (0.00010) RY ( 6) C 3 s( 0.00%)p 1.00( 6.38%)d14.69( 93.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 -0.2509 0.0000 0.0000 0.0000 0.0000 0.9676 0.0000 0.0000 69. (0.00004) RY ( 7) C 3 s( 84.89%)p 0.00( 0.22%)d 0.18( 14.89%) 70. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 2.43%)d40.09( 97.57%) 71. (0.00000) RY ( 9) C 3 s( 19.07%)p 0.37( 7.07%)d 3.87( 73.86%) 72. (0.00000) RY (10) C 3 s( 18.41%)p 0.04( 0.70%)d 4.39( 80.89%) 73. (0.01755) RY ( 1) C 4 s( 9.43%)p 9.54( 89.92%)d 0.07( 0.65%) 0.0000 0.0522 0.3014 -0.0268 0.0000 0.0000 0.0219 -0.2175 -0.0531 0.9212 0.0000 0.0000 -0.0773 0.0005 0.0229 74. (0.00702) RY ( 2) C 4 s( 0.67%)p99.99( 77.28%)d32.71( 22.04%) 0.0000 0.0072 0.0809 0.0121 0.0000 0.0000 -0.0183 0.8546 -0.0089 0.2051 0.0000 0.0000 0.4169 0.0653 0.2059 75. (0.00375) RY ( 3) C 4 s( 0.00%)p 1.00( 20.67%)d 3.84( 79.33%) 0.0000 0.0000 0.0000 0.0000 0.0618 0.4504 0.0000 0.0000 0.0000 0.0000 -0.4002 0.7957 0.0000 0.0000 0.0000 76. (0.00181) RY ( 4) C 4 s( 1.10%)p20.02( 22.01%)d69.94( 76.89%) 0.0000 0.0028 0.0963 -0.0415 0.0000 0.0000 -0.0204 -0.4622 -0.0123 -0.0769 0.0000 0.0000 0.8432 0.1042 0.2170 77. (0.00116) RY ( 5) C 4 s( 0.00%)p 1.00( 66.16%)d 0.51( 33.84%) 0.0000 0.0000 0.0000 0.0000 0.0195 0.8132 0.0000 0.0000 0.0000 0.0000 0.5518 -0.1842 0.0000 0.0000 0.0000 78. (0.00074) RY ( 6) C 4 s( 58.15%)p 0.09( 5.10%)d 0.63( 36.75%) 0.0000 -0.0020 0.7592 0.0708 0.0000 0.0000 0.0018 0.0719 -0.0418 -0.2100 0.0000 0.0000 0.1060 -0.3124 -0.5086 79. (0.00021) RY ( 7) C 4 s( 50.46%)p 0.09( 4.65%)d 0.89( 44.88%) 0.0000 0.0196 -0.4993 0.5049 0.0000 0.0000 0.0058 0.0063 -0.0158 0.2150 0.0000 0.0000 0.2782 -0.2210 -0.5680 80. (0.00011) RY ( 8) C 4 s( 77.19%)p 0.01( 0.97%)d 0.28( 21.84%) 0.0000 -0.0039 0.2550 0.8408 0.0000 0.0000 0.0021 -0.0442 0.0043 -0.0878 0.0000 0.0000 -0.1365 0.3399 0.2902 81. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 13.40%)d 6.46( 86.60%) 82. (0.00000) RY (10) C 4 s( 3.18%)p 0.05( 0.14%)d30.37( 96.67%) 83. (0.00198) RY ( 1) C 5 s( 4.12%)p22.56( 92.87%)d 0.73( 3.01%) 0.0000 -0.0073 0.2026 -0.0077 0.0000 0.0000 0.0115 0.7504 -0.0032 -0.6046 0.0000 0.0000 0.0588 0.1182 0.1125 84. (0.00099) RY ( 2) C 5 s( 26.11%)p 2.27( 59.32%)d 0.56( 14.57%) 0.0000 -0.0095 0.5091 0.0421 0.0000 0.0000 -0.0018 0.4499 0.0071 0.6251 0.0000 0.0000 -0.0663 -0.1837 -0.3280 85. (0.00031) RY ( 3) C 5 s( 0.00%)p 1.00( 2.67%)d36.52( 97.33%) 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.1617 0.0000 0.0000 0.0000 0.0000 0.6937 0.7015 0.0000 0.0000 0.0000 86. (0.00010) RY ( 4) C 5 s( 8.69%)p 3.72( 32.32%)d 6.79( 59.00%) 87. (0.00005) RY ( 5) C 5 s( 0.00%)p 1.00( 40.92%)d 1.44( 59.08%) 88. (0.00004) RY ( 6) C 5 s( 42.61%)p 0.23( 9.73%)d 1.12( 47.66%) 89. (0.00001) RY ( 7) C 5 s( 27.96%)p 0.10( 2.68%)d 2.48( 69.36%) 90. (0.00000) RY ( 8) C 5 s( 48.85%)p 0.03( 1.49%)d 1.02( 49.66%) 91. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 56.53%)d 0.77( 43.47%) 92. (0.00000) RY (10) C 5 s( 41.70%)p 0.04( 1.75%)d 1.36( 56.55%) 93. (0.00298) RY ( 1) H 6 s(100.00%) -0.0020 1.0000 94. (0.00142) RY ( 1) H 7 s(100.00%) -0.0013 1.0000 95. (0.00142) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 96. (0.00194) RY ( 1) O 9 s( 0.05%)p99.99( 98.44%)d30.47( 1.51%) 0.0000 0.0020 -0.0153 0.0160 0.0000 0.0000 0.0029 0.9651 -0.0018 0.2299 0.0000 0.0000 0.1199 0.0088 0.0263 97. (0.00113) RY ( 2) O 9 s( 0.00%)p 1.00( 96.16%)d 0.04( 3.84%) 0.0000 0.0000 0.0000 0.0000 -0.0180 0.9804 0.0000 0.0000 0.0000 0.0000 -0.1135 0.1597 0.0000 0.0000 0.0000 98. (0.00014) RY ( 3) O 9 s( 46.73%)p 0.88( 41.09%)d 0.26( 12.18%) 0.0000 0.0140 0.6646 0.1591 0.0000 0.0000 -0.0106 0.1327 0.0298 -0.6263 0.0000 0.0000 0.2492 0.0160 -0.2438 99. (0.00008) RY ( 4) O 9 s( 63.86%)p 0.36( 22.94%)d 0.21( 13.21%) 100. (0.00002) RY ( 5) O 9 s( 0.67%)p 6.78( 4.53%)d99.99( 94.80%) 101. (0.00001) RY ( 6) O 9 s( 56.99%)p 0.37( 21.08%)d 0.38( 21.92%) 102. (0.00001) RY ( 7) O 9 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 103. (0.00000) RY ( 8) O 9 s( 1.60%)p 4.42( 7.05%)d57.17( 91.35%) 104. (0.00000) RY ( 9) O 9 s( 0.00%)p 1.00( 3.71%)d25.95( 96.29%) 105. (0.00000) RY (10) O 9 s( 30.13%)p 0.18( 5.29%)d 2.14( 64.58%) 106. (0.00125) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 107. (0.00194) RY ( 1) O 11 s( 0.05%)p99.99( 98.44%)d30.47( 1.51%) 0.0000 0.0020 -0.0153 0.0160 0.0000 0.0000 -0.0029 -0.9651 -0.0018 0.2299 0.0000 0.0000 -0.1199 0.0088 0.0263 108. (0.00113) RY ( 2) O 11 s( 0.00%)p 1.00( 96.16%)d 0.04( 3.84%) 0.0000 0.0000 0.0000 0.0000 -0.0180 0.9804 0.0000 0.0000 0.0000 0.0000 0.1135 0.1597 0.0000 0.0000 0.0000 109. (0.00014) RY ( 3) O 11 s( 46.73%)p 0.88( 41.09%)d 0.26( 12.18%) 0.0000 0.0140 0.6646 0.1591 0.0000 0.0000 0.0106 -0.1327 0.0298 -0.6263 0.0000 0.0000 -0.2492 0.0160 -0.2438 110. (0.00008) RY ( 4) O 11 s( 63.86%)p 0.36( 22.94%)d 0.21( 13.21%) 111. (0.00002) RY ( 5) O 11 s( 0.67%)p 6.78( 4.53%)d99.99( 94.80%) 112. (0.00001) RY ( 6) O 11 s( 56.99%)p 0.37( 21.08%)d 0.38( 21.92%) 113. (0.00001) RY ( 7) O 11 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 114. (0.00000) RY ( 8) O 11 s( 1.60%)p 4.42( 7.05%)d57.17( 91.35%) 115. (0.00000) RY ( 9) O 11 s( 0.00%)p 1.00( 3.71%)d25.95( 96.29%) 116. (0.00000) RY (10) O 11 s( 30.13%)p 0.18( 5.29%)d 2.14( 64.58%) 117. (0.00298) RY ( 1) H 12 s(100.00%) -0.0020 1.0000 118. (0.00142) RY ( 1) H 13 s(100.00%) -0.0013 1.0000 119. (0.00142) RY ( 1) H 14 s(100.00%) -0.0013 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) C 3 -- -- 90.1 0.0 -- -- -- -- 9. LP ( 1) O 9 -- -- 167.0 90.0 -- -- -- -- 10. LP ( 2) O 9 -- -- 103.4 270.0 -- -- -- -- 11. LP ( 1) O 11 -- -- 167.0 270.0 -- -- -- -- 12. LP ( 2) O 11 -- -- 103.4 90.0 -- -- -- -- 13. BD ( 1) C 1- C 2 129.7 90.0 -- -- -- 52.6 270.0 2.3 14. BD ( 1) C 1- H 12 121.6 270.0 120.2 270.0 1.4 -- -- -- 17. BD ( 1) C 2- C 3 63.9 90.0 67.0 90.0 3.1 118.0 270.0 2.0 18. BD ( 1) C 2- O 11 167.1 270.0 168.9 270.0 1.7 -- -- -- 19. BD ( 2) C 2- O 11 167.1 270.0 91.9 359.4 88.0 89.5 0.1 89.5 20. BD ( 1) C 3- C 4 116.1 90.0 118.0 90.0 2.0 67.0 270.0 3.1 22. BD ( 1) C 4- C 5 50.3 90.0 52.6 90.0 2.3 -- -- -- 23. BD ( 1) C 4- O 9 167.1 90.0 168.9 90.0 1.7 -- -- -- 24. BD ( 2) C 4- O 9 167.1 90.0 91.9 179.4 88.0 89.5 180.1 89.5 25. BD ( 1) C 5- H 6 121.6 90.0 120.2 90.0 1.4 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 11:- C 2-: C 3 56.7/43.3 3.6752 19 8 25 26 8 2. O 9:- C 4-: C 3 56.7/43.3 3.6752 24 8 35 36 8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) C 3 34. BD*( 2) C 2- O 11 130.97 0.14 0.120 8. LP ( 1) C 3 39. BD*( 2) C 4- O 9 130.97 0.14 0.120 8. LP ( 1) C 3 55. RY ( 3) C 2 2.00 1.91 0.055 8. LP ( 1) C 3 61. RY ( 9) C 2 0.61 1.85 0.030 8. LP ( 1) C 3 64. RY ( 2) C 3 2.55 0.77 0.040 8. LP ( 1) C 3 75. RY ( 3) C 4 2.00 1.91 0.055 8. LP ( 1) C 3 81. RY ( 9) C 4 0.61 1.85 0.030 9. LP ( 1) O 9 35. BD*( 1) C 3- C 4 2.23 1.08 0.044 9. LP ( 1) O 9 37. BD*( 1) C 4- C 5 1.25 0.87 0.029 9. LP ( 1) O 9 73. RY ( 1) C 4 11.19 1.29 0.107 9. LP ( 1) O 9 99. RY ( 4) O 9 0.64 2.74 0.037 10. LP ( 2) O 9 35. BD*( 1) C 3- C 4 16.41 0.78 0.101 10. LP ( 2) O 9 37. BD*( 1) C 4- C 5 23.20 0.57 0.103 10. LP ( 2) O 9 74. RY ( 2) C 4 1.38 1.43 0.040 10. LP ( 2) O 9 76. RY ( 4) C 4 2.12 2.39 0.064 11. LP ( 1) O 11 28. BD*( 1) C 1- C 2 1.25 0.87 0.029 11. LP ( 1) O 11 32. BD*( 1) C 2- C 3 2.23 1.08 0.044 11. LP ( 1) O 11 53. RY ( 1) C 2 11.19 1.29 0.107 11. LP ( 1) O 11 110. RY ( 4) O 11 0.64 2.74 0.037 12. LP ( 2) O 11 28. BD*( 1) C 1- C 2 23.20 0.57 0.103 12. LP ( 2) O 11 32. BD*( 1) C 2- C 3 16.41 0.78 0.101 12. LP ( 2) O 11 54. RY ( 2) C 2 1.38 1.43 0.040 12. LP ( 2) O 11 56. RY ( 4) C 2 2.12 2.39 0.064 13. BD ( 1) C 1- C 2 35. BD*( 1) C 3- C 4 2.93 1.09 0.050 13. BD ( 1) C 1- C 2 63. RY ( 1) C 3 1.29 1.68 0.042 13. BD ( 1) C 1- C 2 107. RY ( 1) O 11 0.95 1.68 0.036 13. BD ( 1) C 1- C 2 117. RY ( 1) H 12 0.51 1.14 0.021 14. BD ( 1) C 1- H 12 32. BD*( 1) C 2- C 3 2.30 1.06 0.044 14. BD ( 1) C 1- H 12 33. BD*( 1) C 2- O 11 0.97 1.09 0.029 14. BD ( 1) C 1- H 12 53. RY ( 1) C 2 0.54 1.27 0.023 15. BD ( 1) C 1- H 13 33. BD*( 1) C 2- O 11 0.97 1.10 0.029 15. BD ( 1) C 1- H 13 34. BD*( 2) C 2- O 11 3.52 0.54 0.039 16. BD ( 1) C 1- H 14 33. BD*( 1) C 2- O 11 0.97 1.10 0.029 16. BD ( 1) C 1- H 14 34. BD*( 2) C 2- O 11 3.52 0.54 0.039 17. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 12 0.77 0.99 0.025 17. BD ( 1) C 2- C 3 33. BD*( 1) C 2- O 11 0.73 1.16 0.026 17. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 2.06 1.13 0.043 17. BD ( 1) C 2- C 3 36. BD*( 1) C 3- H 10 0.76 1.02 0.025 17. BD ( 1) C 2- C 3 37. BD*( 1) C 4- C 5 1.81 0.92 0.036 17. BD ( 1) C 2- C 3 43. RY ( 1) C 1 1.10 1.35 0.034 17. BD ( 1) C 2- C 3 73. RY ( 1) C 4 1.58 1.34 0.041 17. BD ( 1) C 2- C 3 107. RY ( 1) O 11 0.57 1.72 0.028 18. BD ( 1) C 2- O 11 32. BD*( 1) C 2- C 3 1.33 1.40 0.039 18. BD ( 1) C 2- O 11 36. BD*( 1) C 3- H 10 0.75 1.29 0.028 19. BD ( 2) C 2- O 11 30. BD*( 1) C 1- H 13 1.51 0.73 0.030 19. BD ( 2) C 2- O 11 31. BD*( 1) C 1- H 14 1.51 0.73 0.030 19. BD ( 2) C 2- O 11 34. BD*( 2) C 2- O 11 0.60 0.36 0.013 19. BD ( 2) C 2- O 11 64. RY ( 2) C 3 0.75 1.00 0.024 20. BD ( 1) C 3- C 4 28. BD*( 1) C 1- C 2 1.81 0.92 0.036 20. BD ( 1) C 3- C 4 32. BD*( 1) C 2- C 3 2.06 1.13 0.043 20. BD ( 1) C 3- C 4 36. BD*( 1) C 3- H 10 0.76 1.02 0.025 20. BD ( 1) C 3- C 4 38. BD*( 1) C 4- O 9 0.73 1.16 0.026 20. BD ( 1) C 3- C 4 40. BD*( 1) C 5- H 6 0.77 0.99 0.025 20. BD ( 1) C 3- C 4 53. RY ( 1) C 2 1.58 1.34 0.041 20. BD ( 1) C 3- C 4 83. RY ( 1) C 5 1.10 1.35 0.034 20. BD ( 1) C 3- C 4 96. RY ( 1) O 9 0.57 1.72 0.028 21. BD ( 1) C 3- H 10 33. BD*( 1) C 2- O 11 4.51 1.06 0.062 21. BD ( 1) C 3- H 10 38. BD*( 1) C 4- O 9 4.51 1.06 0.062 21. BD ( 1) C 3- H 10 54. RY ( 2) C 2 0.65 1.68 0.029 21. BD ( 1) C 3- H 10 74. RY ( 2) C 4 0.65 1.68 0.029 22. BD ( 1) C 4- C 5 32. BD*( 1) C 2- C 3 2.93 1.09 0.050 22. BD ( 1) C 4- C 5 63. RY ( 1) C 3 1.29 1.68 0.042 22. BD ( 1) C 4- C 5 93. RY ( 1) H 6 0.51 1.14 0.021 22. BD ( 1) C 4- C 5 96. RY ( 1) O 9 0.95 1.68 0.036 23. BD ( 1) C 4- O 9 35. BD*( 1) C 3- C 4 1.33 1.40 0.039 23. BD ( 1) C 4- O 9 36. BD*( 1) C 3- H 10 0.75 1.29 0.028 24. BD ( 2) C 4- O 9 39. BD*( 2) C 4- O 9 0.60 0.36 0.013 24. BD ( 2) C 4- O 9 41. BD*( 1) C 5- H 7 1.51 0.73 0.030 24. BD ( 2) C 4- O 9 42. BD*( 1) C 5- H 8 1.51 0.73 0.030 24. BD ( 2) C 4- O 9 64. RY ( 2) C 3 0.75 1.00 0.024 25. BD ( 1) C 5- H 6 35. BD*( 1) C 3- C 4 2.30 1.06 0.044 25. BD ( 1) C 5- H 6 38. BD*( 1) C 4- O 9 0.97 1.09 0.029 25. BD ( 1) C 5- H 6 73. RY ( 1) C 4 0.54 1.27 0.023 26. BD ( 1) C 5- H 7 38. BD*( 1) C 4- O 9 0.97 1.10 0.029 26. BD ( 1) C 5- H 7 39. BD*( 2) C 4- O 9 3.52 0.54 0.039 27. BD ( 1) C 5- H 8 38. BD*( 1) C 4- O 9 0.97 1.10 0.029 27. BD ( 1) C 5- H 8 39. BD*( 2) C 4- O 9 3.52 0.54 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H7O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.01743 2. CR ( 1) C 2 2.00000 -10.05531 3. CR ( 1) C 3 2.00000 -9.95660 4. CR ( 1) C 4 2.00000 -10.05531 5. CR ( 1) C 5 1.99999 -10.01743 6. CR ( 1) O 9 2.00000 -18.90027 7. CR ( 1) O 11 2.00000 -18.90027 8. LP ( 1) C 3 1.34304 0.08709 34(v),39(v),64(g),55(v) 75(v),61(v),81(v) 9. LP ( 1) O 9 1.97774 -0.32939 73(v),35(v),37(v),99(g) 10. LP ( 2) O 9 1.88748 -0.02722 37(v),35(v),76(v),74(v) 11. LP ( 1) O 11 1.97774 -0.32939 53(v),32(v),28(v),110(g) 12. LP ( 2) O 11 1.88748 -0.02722 28(v),32(v),56(v),54(v) 13. BD ( 1) C 1- C 2 1.99024 -0.33672 35(v),63(v),107(v),117(v) 14. BD ( 1) C 1- H 12 1.99315 -0.30874 32(v),33(v),53(v) 15. BD ( 1) C 1- H 13 1.98642 -0.31460 34(v),33(v) 16. BD ( 1) C 1- H 14 1.98642 -0.31460 34(v),33(v) 17. BD ( 1) C 2- C 3 1.98492 -0.38004 35(g),37(v),73(v),43(v) 29(v),36(g),33(g),107(v) 18. BD ( 1) C 2- O 11 1.99548 -0.64795 32(g),36(v) 19. BD ( 2) C 2- O 11 1.98106 -0.13804 30(v),31(v),64(v),34(g) 20. BD ( 1) C 3- C 4 1.98492 -0.38004 32(g),28(v),53(v),83(v) 40(v),36(g),38(g),96(v) 21. BD ( 1) C 3- H 10 1.97858 -0.27664 33(v),38(v),54(v),74(v) 22. BD ( 1) C 4- C 5 1.99024 -0.33672 32(v),63(v),96(v),93(v) 23. BD ( 1) C 4- O 9 1.99548 -0.64795 35(g),36(v) 24. BD ( 2) C 4- O 9 1.98106 -0.13804 41(v),42(v),64(v),39(g) 25. BD ( 1) C 5- H 6 1.99315 -0.30874 35(v),38(v),73(v) 26. BD ( 1) C 5- H 7 1.98642 -0.31460 39(v),38(v) 27. BD ( 1) C 5- H 8 1.98642 -0.31460 39(v),38(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- C 2 0.06923 0.54341 29. BD*( 1) C 1- H 12 0.00538 0.60825 30. BD*( 1) C 1- H 13 0.00765 0.58751 31. BD*( 1) C 1- H 14 0.00765 0.58751 32. BD*( 1) C 2- C 3 0.04636 0.75291 33. BD*( 1) C 2- O 11 0.01259 0.78242 34. BD*( 2) C 2- O 11 0.35112 0.22561 35. BD*( 1) C 3- C 4 0.04636 0.75291 36. BD*( 1) C 3- H 10 0.01282 0.64397 37. BD*( 1) C 4- C 5 0.06923 0.54341 38. BD*( 1) C 4- O 9 0.01259 0.78242 39. BD*( 2) C 4- O 9 0.35112 0.22561 40. BD*( 1) C 5- H 6 0.00538 0.60825 41. BD*( 1) C 5- H 7 0.00765 0.58751 42. BD*( 1) C 5- H 8 0.00765 0.58751 43. RY ( 1) C 1 0.00198 0.96559 44. RY ( 2) C 1 0.00099 1.12784 45. RY ( 3) C 1 0.00031 2.08968 46. RY ( 4) C 1 0.00010 1.64850 47. RY ( 5) C 1 0.00005 1.48992 48. RY ( 6) C 1 0.00004 2.11045 49. RY ( 7) C 1 0.00001 2.57441 50. RY ( 8) C 1 0.00000 2.79853 51. RY ( 9) C 1 0.00000 1.44806 52. RY (10) C 1 0.00000 2.97176 53. RY ( 1) C 2 0.01755 0.96323 54. RY ( 2) C 2 0.00702 1.40448 55. RY ( 3) C 2 0.00375 1.99686 56. RY ( 4) C 2 0.00181 2.36086 57. RY ( 5) C 2 0.00116 1.28015 58. RY ( 6) C 2 0.00074 1.91034 59. RY ( 7) C 2 0.00021 3.24893 60. RY ( 8) C 2 0.00011 2.91041 61. RY ( 9) C 2 0.00001 1.93975 62. RY (10) C 2 0.00000 2.45619 63. RY ( 1) C 3 0.00355 1.34069 64. RY ( 2) C 3 0.00204 0.85823 65. RY ( 3) C 3 0.00190 1.21731 66. RY ( 4) C 3 0.00074 1.69625 67. RY ( 5) C 3 0.00016 2.16042 68. RY ( 6) C 3 0.00010 2.44315 69. RY ( 7) C 3 0.00004 4.05632 70. RY ( 8) C 3 0.00000 2.00270 71. RY ( 9) C 3 0.00000 2.25576 72. RY (10) C 3 0.00000 2.73721 73. RY ( 1) C 4 0.01755 0.96323 74. RY ( 2) C 4 0.00702 1.40448 75. RY ( 3) C 4 0.00375 1.99686 76. RY ( 4) C 4 0.00181 2.36086 77. RY ( 5) C 4 0.00116 1.28015 78. RY ( 6) C 4 0.00074 1.91034 79. RY ( 7) C 4 0.00021 3.24893 80. RY ( 8) C 4 0.00011 2.91041 81. RY ( 9) C 4 0.00001 1.93975 82. RY (10) C 4 0.00000 2.45619 83. RY ( 1) C 5 0.00198 0.96559 84. RY ( 2) C 5 0.00099 1.12784 85. RY ( 3) C 5 0.00031 2.08968 86. RY ( 4) C 5 0.00010 1.64850 87. RY ( 5) C 5 0.00005 1.48992 88. RY ( 6) C 5 0.00004 2.11045 89. RY ( 7) C 5 0.00001 2.57441 90. RY ( 8) C 5 0.00000 2.79853 91. RY ( 9) C 5 0.00000 1.44806 92. RY (10) C 5 0.00000 2.97176 93. RY ( 1) H 6 0.00298 0.80203 94. RY ( 1) H 7 0.00142 0.80593 95. RY ( 1) H 8 0.00142 0.80593 96. RY ( 1) O 9 0.00194 1.34421 97. RY ( 2) O 9 0.00113 1.23338 98. RY ( 3) O 9 0.00014 2.23621 99. RY ( 4) O 9 0.00008 2.41427 100. RY ( 5) O 9 0.00002 2.41301 101. RY ( 6) O 9 0.00001 2.12694 102. RY ( 7) O 9 0.00001 2.11556 103. RY ( 8) O 9 0.00000 2.48391 104. RY ( 9) O 9 0.00000 2.15981 105. RY (10) O 9 0.00000 3.03444 106. RY ( 1) H 10 0.00125 0.82865 107. RY ( 1) O 11 0.00194 1.34421 108. RY ( 2) O 11 0.00113 1.23338 109. RY ( 3) O 11 0.00014 2.23621 110. RY ( 4) O 11 0.00008 2.41427 111. RY ( 5) O 11 0.00002 2.41301 112. RY ( 6) O 11 0.00001 2.12694 113. RY ( 7) O 11 0.00001 2.11556 114. RY ( 8) O 11 0.00000 2.48391 115. RY ( 9) O 11 0.00000 2.15981 116. RY (10) O 11 0.00000 3.03444 117. RY ( 1) H 12 0.00298 0.80203 118. RY ( 1) H 13 0.00142 0.80593 119. RY ( 1) H 14 0.00142 0.80593 ------------------------------- Total Lewis 52.88744 ( 97.9397%) Valence non-Lewis 1.01280 ( 1.8755%) Rydberg non-Lewis 0.09977 ( 0.1848%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 3 1 9 2 11 2 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 2 11 S 3 4 S 3 10 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2227436 words of 99945162 available 49 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 77 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.31 kcal/mol for reference 1 Delocalization list threshold set to 1.18 kcal/mol for reference 2 Delocalization list threshold set to 1.18 kcal/mol for reference 3 Delocalization list threshold set to 15.57 kcal/mol for reference 4 Delocalization list threshold set to 15.57 kcal/mol for reference 5 Reference 1: rho*=1.11256, f(w)=0.94810 converged after 40 iterations Reference 2: rho*=1.21902, f(w)=0.90814 converged after 39 iterations Reference 3: rho*=1.21902, f(w)=0.90814 converged after 39 iterations Reference 4: rho*=1.59954, f(w)=0.94499 converged after 19 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 5: rho*=1.59954, f(w)=0.94499 converged after 19 iterations Warning: reference structure has lower weight than 1 of the secondaries Multi-ref( 5): D(W)=0.04595, F(W)=0.01300 converged after 226 iterations 2 reference structures have low weight (<35.0% of 17.1%); discarded Multi-ref( 3): D(W)=0.04595, F(W)=0.01300 converged after 178 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.17584 1.11256 0.07793 0.94810 0.96052 0.96052 2 0.41208 1.21902 0.07718 0.90814 0.91464 0.91464 3 0.41208 1.21902 0.07718 0.90814 0.91464 0.91464 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 2 0 0 0 3. C 0 1 1 1 0 0 0 0 0 1 0 0 0 0 4. C 0 0 1 0 1 0 0 0 2 0 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 9. O 0 0 0 2 0 0 0 0 2 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. O 0 2 0 0 0 0 0 0 0 0 2 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 31.93 2* 20.24 C 2- C 3, ( C 2- O 11), ( C 3), O 11 3* 20.24 C 3- C 4, ( C 4- O 9), ( C 3), O 9 4 5.97 C 2- C 3, ( C 2- O 11), ( C 4- O 9), ( C 3), O 9, O 11 5 5.97 ( C 2- O 11), C 3- C 4, ( C 4- O 9), ( C 3), O 9, O 11 6 (2) 1.53 C 3- C 4, ( C 4- C 5), ( C 3), C 5 7 (2) 1.53 ( C 1- C 2), C 2- O 11, C 3- C 4, ( C 4- O 9), C 1, ( C 3), O 9, ( O 11) 8 (2) 1.53 C 2- C 3, ( C 2- O 11), ( C 4- C 5), C 4- O 9, ( C 3), C 5, ( O 9), O 11 9 (2) 1.53 ( C 1- C 2), C 2- C 3, C 1, ( C 3) 10 (2) 1.00 ( C 2- C 3), C 2- O 11, C 3- C 4, ( C 4- O 9), O 9, ( O 11) 11 (2) 1.00 C 2- C 3, ( C 2- O 11), ( C 3- C 4), C 4- O 9, ( O 9), O 11 12 0.65 ( C 4- C 5), C 4- O 9, C 5, ( O 9) 13 0.65 ( C 1- C 2), C 2- O 11, C 1, ( O 11) 14 0.62 C 1- C 2, ( C 1- H 13), ( C 2- O 11), C 3- C 4, ( C 4- O 9), ( C 3), O 9, O 11 15 0.62 C 1- C 2, ( C 1- H 14), ( C 2- O 11), C 3- C 4, ( C 4- O 9), ( C 3), O 9, O 11 16 0.62 C 2- C 3, ( C 2- O 11), C 4- C 5, ( C 4- O 9), ( C 5- H 7), ( C 3), O 9, O 11 17 0.62 C 2- C 3, ( C 2- O 11), C 4- C 5, ( C 4- O 9), ( C 5- H 8), ( C 3), O 9, O 11 18 0.46 C 2- C 3, ( C 2- O 11), C 3- C 4, ( C 3- H 10), ( C 4- O 9), ( C 3), O 9, O 11 19 (2) 0.42 ( C 3- C 4), C 4- O 9, C 3, ( O 9) 20 (2) 0.42 ( C 2- C 3), C 2- O 11, C 3, ( O 11) 21 0.23 C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- O 9), ( C 4- O 9), ( C 3), O 9, O 9 22 0.23 C 2- C 3, C 2- C 3, ( C 2- O 11), ( C 2- O 11), ( C 3- H 10), ( C 3), O 11, O 11 23 0.13 C 1- C 2, ( C 1- H 13), ( C 2- O 11), C 3- C 4, ( C 4- O 9), ( C 3), O 9, H 13 24 0.13 C 1- C 2, ( C 1- H 14), ( C 2- O 11), C 3- C 4, ( C 4- O 9), ( C 3), O 9, H 14 25 0.13 C 2- C 3, ( C 2- O 11), C 4- C 5, ( C 4- O 9), ( C 5- H 7), ( C 3), H 7, O 11 26 0.13 C 2- C 3, ( C 2- O 11), C 4- C 5, ( C 4- O 9), ( C 5- H 8), ( C 3), H 8, O 11 27-68 1.50 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0383 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.8799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9791 0.0022 1.3134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8799 --- 1.1141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0992 --- 0.1993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.3134 0.3819 1.3134 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.1141 --- 1.1141 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1993 --- 0.1993 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.3134 0.0022 0.9791 0.0000 0.0000 0.0000 1.6431 c 0.0000 0.0000 1.1141 --- 0.8799 0.0000 0.0000 0.0000 1.0019 i 0.0000 0.0000 0.1993 --- 0.0992 0.0000 0.0000 0.0000 0.6412 5. C t 0.0000 0.0000 0.0000 0.9791 0.0383 0.9997 0.9912 0.9912 0.0000 c 0.0000 0.0000 0.0000 0.8799 --- 0.7778 0.7826 0.7826 0.0000 i 0.0000 0.0000 0.0000 0.0992 --- 0.2219 0.2086 0.2086 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9997 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7778 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2219 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9912 0.0000 0.0018 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7826 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2086 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9912 0.0000 0.0000 0.0018 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7826 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2086 0.0000 0.0000 --- 0.0000 9. O t 0.0000 0.0000 0.0000 1.6431 0.0000 0.0000 0.0000 0.0000 2.3531 c 0.0000 0.0000 0.0000 1.0019 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.6412 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 0.0000 1.6431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9997 0.9912 0.9912 c 0.0000 0.0000 0.7778 0.7826 0.7826 i 0.0000 0.0000 0.2219 0.2086 0.2086 2. C t 0.0000 1.6431 0.0000 0.0000 0.0000 c 0.0000 1.0019 0.0000 0.0000 0.0000 i 0.0000 0.6412 0.0000 0.0000 0.0000 3. C t 0.9888 0.0000 0.0000 0.0000 0.0000 c 0.8106 0.0000 0.0000 0.0000 0.0000 i 0.1782 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. O t 0.0000 2.3531 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0018 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0018 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9610 3.2228 0.7382 2. C 3.9355 2.9958 0.9397 3. C 3.6155 3.0387 0.5768 4. C 3.9355 2.9958 0.9397 5. C 3.9610 3.2228 0.7382 6. H 0.9997 0.7778 0.2219 7. H 0.9912 0.7826 0.2086 8. H 0.9912 0.7826 0.2086 9. O 1.6431 1.0019 0.6412 10. H 0.9888 0.8106 0.1782 11. O 1.6431 1.0019 0.6412 12. H 0.9997 0.7778 0.2219 13. H 0.9912 0.7826 0.2086 14. H 0.9912 0.7826 0.2086 $NRTSTR STR ! Wgt = 31.93% LONE 3 1 9 2 11 2 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 2 11 S 3 4 S 3 10 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 END END STR ! Wgt = 20.24% LONE 9 2 11 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 END END STR ! Wgt = 20.24% LONE 9 3 11 2 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 2 11 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 END END $END Maximum scratch memory used by NBO was 2523351 words (19.25 MB) Maximum scratch memory used by G09NBO was 80226 words (0.61 MB) Read Unf file /scratch/webmo-13362/286692/Gau-9569.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H7O2(-1) pentandione enolate NAtoms= 14 NBasis= 119 NBsUse= 119 ICharg= -1 Multip= 1 NE= 54 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 14 LenBuf= 4000 N= 14 0 0 0 0 Recovered energy= -345.213140086 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C5H7O2(1-)\BESSELMAN\01-Sep-20 18\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C5H7O2(-1) pentandione enolate\\-1,1\C\C,1,1.55791823\C,2,1.422893 834,1,114.2387259\C,3,1.422893834,2,127.8456181,1,180.,0\C,4,1.5579182 3,3,114.2387259,2,180.,0\H,5,1.094794277,4,108.7447162,3,180.,0\H,5,1. 099791024,4,111.7055097,3,-59.78731213,0\H,5,1.099791024,4,111.7055097 ,3,59.78731213,0\O,4,1.245338458,5,116.8093315,6,0.,0\H,3,1.091727,2,1 16.0771909,1,0.,0\O,2,1.245338458,1,116.8093315,3,180.,0\H,1,1.0947942 77,2,108.7447162,3,180.,0\H,1,1.099791024,2,111.7055097,3,-59.78731213 ,0\H,1,1.099791024,2,111.7055097,3,59.78731213,0\\Version=EM64L-G09Rev D.01\State=1-A1\HF=-345.2131401\RMSD=5.818e-09\Dipole=1.4468482,0.,-1. 2005177\Quadrupole=-2.8233711,6.1235464,-3.3001754,0.,-1.2699877,0.\PG =C02V [C2(C1H1),SGV(C4H2O2),X(H4)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 07:13:12 2018.