Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200961/Gau-3379.inp" -scrdir="/scratch/webmo-13362/200961/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3380. 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 24-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; ---------------- C6H7N aniline Cs ---------------- Symbolic Z-matrix: Charge = 0 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 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.3965 B2 1.3965 B3 1.39309 B4 1.40533 B5 1.39309 B6 1.08815 B7 1.40003 B8 1.01278 B9 1.01278 B10 1.08815 B11 1.0873 B12 1.08599 B13 1.0873 A1 118.88563 A2 120.79391 A3 120.46816 A4 120.79391 A5 120.11876 A6 120.67512 A7 114.65058 A8 114.65058 A9 119.41229 A10 120.03722 A11 120.55717 A12 120.03722 D1 -0.04848 D2 0.0587 D3 0.04848 D4 -179.73428 D5 -177.14458 D6 -156.54718 D7 -26.29992 D8 -179.74456 D9 -179.88922 D10 -179.88611 D11 179.88922 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 1.396499 3 6 0 1.222754 0.000000 2.071095 4 6 0 2.425291 -0.001012 1.367814 5 6 0 2.428914 -0.000814 -0.037508 6 6 0 1.196684 -0.001012 -0.713195 7 1 0 1.183871 0.003364 -1.801265 8 7 0 3.633438 0.058157 -0.748647 9 1 0 4.435465 -0.310919 -0.252397 10 1 0 3.586358 -0.310919 -1.690610 11 1 0 3.371800 0.003364 1.904640 12 1 0 1.244607 -0.001820 3.158176 13 1 0 -0.935171 -0.001068 1.948614 14 1 0 -0.941276 -0.001820 -0.544262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396499 0.000000 3 C 2.405112 1.396499 0.000000 4 C 2.784412 2.425460 1.393090 0.000000 5 C 2.429204 2.820638 2.429204 1.405327 0.000000 6 C 1.393090 2.425460 2.784412 2.416624 1.405327 7 H 2.155485 3.409876 3.872557 3.403558 2.158933 8 N 3.710220 4.219823 3.710220 2.437731 1.400027 9 H 4.453507 4.742244 3.977033 2.600370 2.041712 10 H 3.977033 4.742244 4.453507 3.286043 2.041712 11 H 3.872557 3.409876 2.155485 1.088155 2.158933 12 H 3.394573 2.156978 1.087301 2.144623 3.408076 13 H 2.161399 1.085992 2.161399 3.410283 3.906629 14 H 1.087301 2.156978 3.394573 3.871667 3.408076 6 7 8 9 10 6 C 0.000000 7 H 1.088155 0.000000 8 N 2.437731 2.666719 0.000000 9 H 3.286043 3.615333 1.012783 0.000000 10 H 2.600370 2.425482 1.012783 1.670162 0.000000 11 H 3.403558 4.303576 2.666719 2.425482 3.615333 12 H 3.871667 4.959816 4.579670 4.680718 5.393520 13 H 3.410283 4.307198 5.305744 5.812416 5.812416 14 H 2.144623 2.469075 4.579670 5.393520 4.680718 11 12 13 14 11 H 0.000000 12 H 2.469075 0.000000 13 H 4.307198 2.492884 0.000000 14 H 4.959816 4.299550 2.492884 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003743 -1.171793 1.202556 2 6 0 0.003227 -1.881770 0.000000 3 6 0 0.003743 -1.171793 -1.202556 4 6 0 0.003743 0.221285 -1.208312 5 6 0 0.004463 0.938868 0.000000 6 6 0 0.003743 0.221285 1.208312 7 1 0 0.008513 0.763421 2.151788 8 7 0 0.064451 2.337609 0.000000 9 1 0 -0.304307 2.776227 -0.835081 10 1 0 -0.304307 2.776227 0.835081 11 1 0 0.008513 0.763421 -2.151788 12 1 0 0.001535 -1.705643 -2.149775 13 1 0 0.001370 -2.967760 0.000000 14 1 0 0.001535 -1.705643 2.149775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6126055 2.5862947 1.7734688 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 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 **** 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 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 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 **** 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 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 **** 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 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9466169823 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.95D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.601760486 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33776 -10.22230 -10.18137 -10.18135 -10.17675 Alpha occ. eigenvalues -- -10.17675 -10.17177 -0.91313 -0.82659 -0.73492 Alpha occ. eigenvalues -- -0.71672 -0.60354 -0.58963 -0.51614 -0.50204 Alpha occ. eigenvalues -- -0.47128 -0.42449 -0.41813 -0.41005 -0.37326 Alpha occ. eigenvalues -- -0.34965 -0.33353 -0.30190 -0.24057 -0.19807 Alpha virt. eigenvalues -- 0.00925 0.02386 0.08200 0.10331 0.12423 Alpha virt. eigenvalues -- 0.16373 0.16633 0.17654 0.19526 0.19572 Alpha virt. eigenvalues -- 0.26618 0.31296 0.32620 0.35004 0.35665 Alpha virt. eigenvalues -- 0.47707 0.53285 0.54213 0.55850 0.57164 Alpha virt. eigenvalues -- 0.59711 0.60597 0.60817 0.60833 0.62232 Alpha virt. eigenvalues -- 0.62755 0.63844 0.67143 0.68026 0.71047 Alpha virt. eigenvalues -- 0.76579 0.80294 0.84271 0.84286 0.85813 Alpha virt. eigenvalues -- 0.86746 0.89014 0.90571 0.93230 0.94922 Alpha virt. eigenvalues -- 0.97957 0.98742 1.03000 1.04517 1.11450 Alpha virt. eigenvalues -- 1.13523 1.18674 1.20451 1.27167 1.32622 Alpha virt. eigenvalues -- 1.38841 1.45038 1.45244 1.49154 1.50251 Alpha virt. eigenvalues -- 1.52484 1.54238 1.76487 1.78943 1.84443 Alpha virt. eigenvalues -- 1.89010 1.89196 1.94599 1.96440 1.98364 Alpha virt. eigenvalues -- 2.06617 2.09605 2.09666 2.14907 2.18762 Alpha virt. eigenvalues -- 2.19732 2.25802 2.28360 2.32234 2.44886 Alpha virt. eigenvalues -- 2.46403 2.48852 2.58311 2.59246 2.67597 Alpha virt. eigenvalues -- 2.72841 2.74131 2.74240 2.82786 2.88708 Alpha virt. eigenvalues -- 3.08667 3.42052 3.83612 4.09411 4.12516 Alpha virt. eigenvalues -- 4.13772 4.33771 4.36893 4.69948 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.33776 -10.22230 -10.18137 -10.18135 -10.17675 1 1 C 1S 0.00000 0.00008 0.70022 0.70067 0.04332 2 2S 0.00001 0.00017 0.03509 0.03501 0.00247 3 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 4 2PY 0.00000 -0.00008 0.00011 0.00007 0.00022 5 2PZ 0.00001 0.00001 -0.00007 -0.00014 -0.00004 6 3S -0.00040 -0.00577 -0.01590 -0.01044 -0.00418 7 3PX 0.00001 0.00000 0.00000 0.00001 0.00000 8 3PY -0.00014 -0.00158 -0.00242 -0.00072 -0.00154 9 3PZ 0.00012 0.00288 0.00408 0.00156 0.00089 10 4XX 0.00000 0.00004 -0.00670 -0.00674 -0.00033 11 4YY 0.00001 0.00007 -0.00646 -0.00649 -0.00010 12 4ZZ 0.00000 0.00003 -0.00647 -0.00659 -0.00025 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 0.00001 -0.00003 0.00006 0.00005 0.00005 16 2 C 1S 0.00000 -0.00014 0.03947 0.00000 0.00000 17 2S 0.00000 -0.00034 0.00106 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00004 -0.00031 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00036 0.00004 21 3S 0.00020 0.00523 0.01134 0.00000 0.00000 22 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 23 3PY 0.00013 0.00316 0.00559 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00216 0.00021 25 4XX 0.00000 -0.00012 -0.00068 0.00000 0.00000 26 4YY 0.00000 -0.00002 -0.00069 0.00000 0.00000 27 4ZZ -0.00001 0.00002 -0.00097 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 -0.00010 -0.00005 31 3 C 1S 0.00000 0.00008 0.70022 -0.70067 -0.04332 32 2S 0.00001 0.00017 0.03509 -0.03501 -0.00247 33 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 34 2PY 0.00000 -0.00008 0.00011 -0.00007 -0.00022 35 2PZ -0.00001 -0.00001 0.00007 -0.00014 -0.00004 36 3S -0.00040 -0.00577 -0.01590 0.01044 0.00418 37 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 38 3PY -0.00014 -0.00158 -0.00242 0.00072 0.00154 39 3PZ -0.00012 -0.00288 -0.00408 0.00156 0.00089 40 4XX 0.00000 0.00004 -0.00670 0.00674 0.00033 41 4YY 0.00001 0.00007 -0.00646 0.00649 0.00010 42 4ZZ 0.00000 0.00003 -0.00647 0.00659 0.00025 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 -0.00001 0.00003 -0.00006 0.00005 0.00005 46 4 C 1S 0.00000 0.00532 0.04173 -0.04304 0.70068 47 2S 0.00003 -0.00049 0.00146 -0.00184 0.03519 48 2PX 0.00001 0.00000 0.00000 0.00000 -0.00001 49 2PY 0.00000 -0.00008 0.00027 -0.00025 -0.00004 50 2PZ -0.00001 -0.00030 -0.00006 0.00000 0.00019 51 3S 0.00043 0.01054 0.00787 -0.00344 -0.01170 52 3PX 0.00001 0.00001 0.00000 0.00001 0.00000 53 3PY -0.00031 -0.00156 -0.00303 0.00124 0.00051 54 3PZ 0.00029 0.00575 0.00305 -0.00074 -0.00197 55 4XX -0.00001 -0.00031 -0.00062 0.00051 -0.00673 56 4YY -0.00007 -0.00039 -0.00069 0.00072 -0.00649 57 4ZZ -0.00001 -0.00032 -0.00056 0.00056 -0.00661 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00004 -0.00012 -0.00003 0.00004 0.00004 61 5 C 1S 0.00003 0.99286 -0.00049 0.00000 0.00000 62 2S 0.00023 0.04935 0.00010 0.00000 0.00000 63 2PX 0.00004 0.00007 0.00000 0.00000 0.00000 64 2PY 0.00027 0.00035 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00044 66 3S -0.00066 -0.01948 -0.00534 0.00000 0.00000 67 3PX -0.00014 -0.00001 0.00000 0.00000 0.00000 68 3PY 0.00043 0.00816 0.00273 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00069 -0.00334 70 4XX -0.00001 -0.00939 0.00004 0.00000 0.00000 71 4YY 0.00009 -0.00877 0.00003 0.00000 0.00000 72 4ZZ 0.00004 -0.00910 0.00005 0.00000 0.00000 73 4XY 0.00002 0.00003 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 -0.00003 -0.00011 76 6 C 1S 0.00000 0.00532 0.04173 0.04304 -0.70068 77 2S 0.00003 -0.00049 0.00146 0.00184 -0.03519 78 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 79 2PY 0.00000 -0.00008 0.00027 0.00025 0.00004 80 2PZ 0.00001 0.00030 0.00006 0.00000 0.00019 81 3S 0.00043 0.01054 0.00787 0.00344 0.01170 82 3PX 0.00001 0.00001 0.00000 -0.00001 0.00000 83 3PY -0.00031 -0.00156 -0.00303 -0.00124 -0.00051 84 3PZ -0.00029 -0.00575 -0.00305 -0.00074 -0.00197 85 4XX -0.00001 -0.00031 -0.00062 -0.00051 0.00673 86 4YY -0.00007 -0.00039 -0.00069 -0.00072 0.00649 87 4ZZ -0.00001 -0.00032 -0.00056 -0.00056 0.00661 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00004 0.00012 0.00003 0.00004 0.00004 91 7 H 1S 0.00002 0.00009 0.00005 -0.00005 0.00027 92 2S 0.00014 0.00141 0.00095 0.00021 -0.00096 93 8 N 1S 0.99266 -0.00008 -0.00002 0.00000 0.00000 94 2S 0.03479 0.00026 -0.00006 0.00000 0.00000 95 2PX -0.00085 0.00001 0.00000 0.00000 0.00000 96 2PY -0.00016 0.00029 0.00002 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 98 3S 0.00376 -0.00191 -0.00018 0.00000 0.00000 99 3PX 0.00028 0.00012 0.00003 0.00000 0.00000 100 3PY 0.00020 0.00128 -0.00015 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00029 0.00038 102 4XX -0.00830 0.00019 -0.00006 0.00000 0.00000 103 4YY -0.00834 -0.00070 0.00002 0.00000 0.00000 104 4ZZ -0.00826 0.00002 -0.00004 0.00000 0.00000 105 4XY -0.00003 -0.00005 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 107 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 108 9 H 1S 0.00029 0.00006 -0.00002 0.00004 0.00003 109 2S -0.00047 -0.00011 0.00005 0.00002 0.00002 110 10 H 1S 0.00029 0.00006 -0.00002 -0.00004 -0.00003 111 2S -0.00047 -0.00011 0.00005 -0.00002 -0.00002 112 11 H 1S 0.00002 0.00009 0.00005 0.00005 -0.00027 113 2S 0.00014 0.00141 0.00095 -0.00021 0.00096 114 12 H 1S 0.00000 -0.00009 -0.00037 0.00029 0.00002 115 2S -0.00003 -0.00062 0.00042 -0.00095 0.00016 116 13 H 1S 0.00000 0.00009 0.00004 0.00000 0.00000 117 2S 0.00003 0.00079 0.00121 0.00000 0.00000 118 14 H 1S 0.00000 -0.00009 -0.00037 -0.00029 -0.00002 119 2S -0.00003 -0.00062 0.00042 0.00095 -0.00016 6 7 8 9 10 O O O O O Eigenvalues -- -10.17675 -10.17177 -0.91313 -0.82659 -0.73492 1 1 C 1S -0.04203 -0.02853 -0.01860 -0.09935 0.10995 2 2S -0.00276 -0.00209 0.03505 0.19053 -0.21698 3 2PX 0.00000 0.00000 -0.00008 -0.00017 0.00025 4 2PY -0.00026 0.00012 0.01466 0.02415 -0.06038 5 2PZ 0.00007 0.00033 -0.01009 -0.05451 -0.01456 6 3S 0.01020 0.01006 0.04207 0.12209 -0.16475 7 3PX 0.00000 0.00000 0.00022 -0.00026 -0.00010 8 3PY 0.00338 0.00098 0.01055 0.00155 -0.00737 9 3PZ -0.00380 -0.00472 -0.00142 -0.00783 -0.01254 10 4XX 0.00018 0.00006 -0.00220 -0.01126 0.01091 11 4YY 0.00009 -0.00006 0.00178 0.00224 -0.00596 12 4ZZ 0.00022 -0.00009 0.00010 0.00365 0.00266 13 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00002 14 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00002 15 4YZ -0.00003 -0.00014 -0.00040 0.00042 0.00199 16 2 C 1S -0.00465 0.99202 -0.01391 -0.10182 0.00000 17 2S 0.00001 0.04982 0.02703 0.19427 0.00000 18 2PX 0.00000 0.00000 -0.00001 -0.00010 0.00000 19 2PY -0.00002 0.00027 0.01306 0.06309 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10682 21 3S -0.00690 -0.02021 0.01116 0.12249 0.00000 22 3PX 0.00000 0.00000 -0.00015 0.00002 0.00000 23 3PY -0.00402 -0.00546 -0.00607 0.00681 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01842 25 4XX 0.00013 -0.00949 -0.00149 -0.01150 0.00000 26 4YY 0.00015 -0.00926 0.00086 0.00324 0.00000 27 4ZZ 0.00015 -0.00911 0.00043 0.00317 0.00000 28 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01026 31 3 C 1S -0.04203 -0.02853 -0.01860 -0.09935 -0.10995 32 2S -0.00276 -0.00209 0.03505 0.19053 0.21698 33 2PX 0.00000 0.00000 -0.00008 -0.00017 -0.00025 34 2PY -0.00026 0.00012 0.01466 0.02415 0.06038 35 2PZ -0.00007 -0.00033 0.01009 0.05451 -0.01456 36 3S 0.01020 0.01006 0.04207 0.12209 0.16475 37 3PX 0.00000 0.00000 0.00022 -0.00026 0.00010 38 3PY 0.00338 0.00098 0.01055 0.00155 0.00737 39 3PZ 0.00380 0.00472 0.00142 0.00783 -0.01254 40 4XX 0.00018 0.00006 -0.00220 -0.01126 -0.01091 41 4YY 0.00009 -0.00006 0.00178 0.00224 0.00596 42 4ZZ 0.00022 -0.00009 0.00010 0.00365 -0.00266 43 4XY 0.00000 0.00000 0.00000 -0.00001 0.00002 44 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00002 45 4YZ 0.00003 0.00014 0.00040 -0.00042 0.00199 46 4 C 1S 0.70078 0.00170 -0.04337 -0.08037 -0.11518 47 2S 0.03530 0.00025 0.08310 0.15303 0.22651 48 2PX -0.00001 0.00000 -0.00015 0.00000 -0.00013 49 2PY -0.00005 0.00002 0.02095 -0.04913 -0.05217 50 2PZ 0.00016 0.00000 0.03482 0.03788 -0.01069 51 3S -0.01729 -0.00518 0.02573 0.09776 0.16731 52 3PX 0.00002 0.00001 -0.00038 0.00033 -0.00100 53 3PY 0.00285 0.00163 0.02612 -0.00818 0.00328 54 3PZ -0.00482 -0.00268 -0.00675 0.00066 -0.01155 55 4XX -0.00669 0.00004 -0.00493 -0.00912 -0.01124 56 4YY -0.00643 0.00008 0.00185 0.00312 0.00605 57 4ZZ -0.00647 0.00002 0.00295 0.00146 -0.00233 58 4XY 0.00000 0.00000 -0.00004 0.00004 -0.00002 59 4XZ 0.00000 0.00000 -0.00003 0.00005 -0.00004 60 4YZ 0.00008 -0.00002 0.00376 -0.00198 -0.00197 61 5 C 1S -0.00819 0.00000 -0.11271 -0.04267 0.00000 62 2S -0.00130 -0.00029 0.22185 0.08290 0.00000 63 2PX 0.00000 0.00000 -0.00043 0.00114 0.00000 64 2PY 0.00028 0.00005 0.08889 -0.11394 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12951 66 3S 0.01281 0.00440 0.08245 0.06132 0.00000 67 3PX -0.00006 -0.00003 -0.00100 -0.00183 0.00000 68 3PY -0.00656 -0.00340 -0.04909 -0.02262 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01984 70 4XX -0.00024 -0.00010 -0.01476 -0.00442 0.00000 71 4YY -0.00037 -0.00005 0.01334 -0.00648 0.00000 72 4ZZ -0.00061 0.00000 -0.00570 0.00640 0.00000 73 4XY -0.00001 0.00000 -0.00037 0.00029 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00984 76 6 C 1S 0.70078 0.00170 -0.04337 -0.08037 0.11518 77 2S 0.03530 0.00025 0.08310 0.15303 -0.22651 78 2PX -0.00001 0.00000 -0.00015 0.00000 0.00013 79 2PY -0.00005 0.00002 0.02095 -0.04913 0.05217 80 2PZ -0.00016 0.00000 -0.03482 -0.03788 -0.01069 81 3S -0.01729 -0.00518 0.02573 0.09776 -0.16731 82 3PX 0.00002 0.00001 -0.00038 0.00033 0.00100 83 3PY 0.00285 0.00163 0.02612 -0.00818 -0.00328 84 3PZ 0.00482 0.00268 0.00675 -0.00066 -0.01155 85 4XX -0.00669 0.00004 -0.00493 -0.00912 0.01124 86 4YY -0.00643 0.00008 0.00185 0.00312 -0.00605 87 4ZZ -0.00647 0.00002 0.00295 0.00146 0.00233 88 4XY 0.00000 0.00000 -0.00004 0.00004 0.00002 89 4XZ 0.00000 0.00000 0.00003 -0.00005 -0.00004 90 4YZ -0.00008 0.00002 -0.00376 0.00198 -0.00197 91 7 H 1S -0.00039 -0.00010 0.01708 0.02894 -0.07029 92 2S 0.00020 -0.00065 -0.00248 0.00091 -0.01357 93 8 N 1S -0.00002 -0.00002 -0.17471 0.07380 0.00000 94 2S -0.00017 -0.00009 0.35870 -0.15707 0.00000 95 2PX -0.00002 0.00000 -0.06028 0.03221 0.00000 96 2PY 0.00000 0.00000 -0.05113 -0.01879 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03303 98 3S 0.00143 0.00126 0.39778 -0.16068 0.00000 99 3PX 0.00001 -0.00003 -0.03279 0.01681 0.00000 100 3PY -0.00055 -0.00043 -0.03477 -0.01272 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01297 102 4XX -0.00007 -0.00004 -0.01254 0.00307 0.00000 103 4YY 0.00008 -0.00002 0.00554 0.00245 0.00000 104 4ZZ 0.00003 -0.00003 0.00660 -0.00544 0.00000 105 4XY 0.00001 0.00000 -0.00434 0.00355 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00171 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00197 108 9 H 1S -0.00002 -0.00002 0.10518 -0.05669 0.01242 109 2S 0.00015 0.00004 0.00317 -0.00408 0.00456 110 10 H 1S -0.00002 -0.00002 0.10518 -0.05669 -0.01242 111 2S 0.00015 0.00004 0.00317 -0.00408 -0.00456 112 11 H 1S -0.00039 -0.00010 0.01708 0.02894 0.07029 113 2S 0.00020 -0.00065 -0.00248 0.00091 0.01357 114 12 H 1S 0.00010 0.00006 0.00523 0.03960 0.06608 115 2S 0.00098 0.00084 -0.00049 0.00571 0.01270 116 13 H 1S -0.00011 -0.00049 0.00347 0.03981 0.00000 117 2S -0.00080 0.00076 -0.00270 0.00520 0.00000 118 14 H 1S 0.00010 0.00006 0.00523 0.03960 -0.06608 119 2S 0.00098 0.00084 -0.00049 0.00571 -0.01270 11 12 13 14 15 O O O O O Eigenvalues -- -0.71672 -0.60354 -0.58963 -0.51614 -0.50204 1 1 C 1S -0.05491 0.08986 0.04787 0.01849 -0.02267 2 2S 0.10834 -0.18595 -0.09799 -0.03976 0.04647 3 2PX -0.00017 0.00013 0.00064 -0.00148 -0.00038 4 2PY -0.09349 0.08962 -0.12434 0.08202 -0.14177 5 2PZ -0.05673 -0.00870 -0.11875 -0.16964 -0.02516 6 3S 0.08961 -0.13094 -0.08257 -0.04537 0.05203 7 3PX 0.00002 0.00102 -0.00024 -0.00007 0.00075 8 3PY -0.01571 0.04844 -0.02888 0.02867 -0.03589 9 3PZ -0.00539 -0.02619 -0.04446 -0.06680 0.00015 10 4XX -0.00538 0.00729 0.00412 0.00079 -0.00184 11 4YY -0.00629 0.00639 -0.00331 -0.00128 -0.00424 12 4ZZ 0.00774 -0.00324 0.00506 -0.00139 0.00369 13 4XY 0.00003 0.00002 0.00003 -0.00015 0.00007 14 4XZ 0.00001 0.00002 0.00002 0.00011 -0.00001 15 4YZ 0.00521 0.00222 0.00592 -0.00042 -0.00133 16 2 C 1S -0.12614 0.00000 -0.09558 -0.00160 0.00000 17 2S 0.24919 0.00000 0.19672 0.00376 0.00000 18 2PX -0.00011 0.00000 0.00004 -0.00062 0.00000 19 2PY 0.01395 0.00000 -0.05684 0.15085 0.00000 20 2PZ 0.00000 -0.18071 0.00000 0.00000 0.14448 21 3S 0.18628 0.00000 0.15042 -0.02143 0.00000 22 3PX -0.00031 0.00000 0.00022 -0.00077 0.00000 23 3PY -0.01569 0.00000 -0.04763 0.04314 0.00000 24 3PZ 0.00000 -0.03942 0.00000 0.00000 0.04918 25 4XX -0.01206 0.00000 -0.00763 -0.00056 0.00000 26 4YY 0.00106 0.00000 0.00325 0.00126 0.00000 27 4ZZ 0.00207 0.00000 -0.00681 -0.00517 0.00000 28 4XY 0.00001 0.00000 0.00006 -0.00012 0.00000 29 4XZ 0.00000 -0.00003 0.00000 0.00000 -0.00006 30 4YZ 0.00000 -0.00935 0.00000 0.00000 0.00284 31 3 C 1S -0.05491 -0.08986 0.04787 0.01849 0.02267 32 2S 0.10834 0.18595 -0.09799 -0.03976 -0.04647 33 2PX -0.00017 -0.00013 0.00064 -0.00148 0.00038 34 2PY -0.09349 -0.08962 -0.12434 0.08202 0.14177 35 2PZ 0.05673 -0.00870 0.11875 0.16964 -0.02516 36 3S 0.08961 0.13094 -0.08257 -0.04537 -0.05203 37 3PX 0.00002 -0.00102 -0.00024 -0.00007 -0.00075 38 3PY -0.01571 -0.04844 -0.02888 0.02867 0.03589 39 3PZ 0.00539 -0.02619 0.04446 0.06680 0.00015 40 4XX -0.00538 -0.00729 0.00412 0.00079 0.00184 41 4YY -0.00629 -0.00639 -0.00331 -0.00128 0.00424 42 4ZZ 0.00774 0.00324 0.00506 -0.00139 -0.00369 43 4XY 0.00003 -0.00002 0.00003 -0.00015 -0.00007 44 4XZ -0.00001 0.00002 -0.00002 -0.00011 -0.00001 45 4YZ -0.00521 0.00222 -0.00592 0.00042 -0.00133 46 4 C 1S 0.07375 0.07435 0.04800 0.00274 -0.04291 47 2S -0.14519 -0.15270 -0.09867 -0.00601 0.08807 48 2PX -0.00047 -0.00008 0.00241 -0.00572 0.00013 49 2PY -0.06394 -0.13419 0.12295 -0.06551 -0.05954 50 2PZ -0.05817 -0.01053 0.12256 0.16752 -0.06013 51 3S -0.11350 -0.11381 -0.07162 -0.01785 0.10486 52 3PX -0.00091 0.00195 0.00308 -0.00419 0.00210 53 3PY -0.01142 -0.06582 0.01873 -0.02820 -0.02139 54 3PZ -0.00006 0.01783 0.04516 0.05391 -0.02706 55 4XX 0.00720 0.00618 0.00369 -0.00016 -0.00314 56 4YY 0.00593 0.00653 -0.00387 -0.00437 -0.00190 57 4ZZ -0.00749 -0.00420 0.00555 0.00051 0.00009 58 4XY -0.00006 0.00009 0.00022 -0.00037 0.00006 59 4XZ -0.00016 0.00004 0.00038 -0.00066 -0.00001 60 4YZ -0.00350 0.00088 0.00655 -0.00178 -0.00392 61 5 C 1S 0.10760 0.00000 -0.09906 0.00721 0.00000 62 2S -0.22108 0.00000 0.21631 -0.02056 0.00000 63 2PX -0.00426 0.00000 0.01260 -0.02236 0.00000 64 2PY 0.09345 0.00000 0.04973 -0.23553 0.00000 65 2PZ 0.00000 0.22717 0.00000 0.00000 0.07789 66 3S -0.16146 0.00000 0.14195 -0.00058 0.00000 67 3PX 0.00349 0.00000 -0.00272 -0.00135 0.00000 68 3PY 0.01625 0.00000 0.03105 -0.05742 0.00000 69 3PZ 0.00000 0.04207 0.00000 0.00000 0.02987 70 4XX 0.01024 0.00000 -0.00880 0.00189 0.00000 71 4YY 0.01006 0.00000 -0.00361 -0.00084 0.00000 72 4ZZ -0.00665 0.00000 -0.00717 0.00063 0.00000 73 4XY -0.00088 0.00000 0.00198 -0.00268 0.00000 74 4XZ 0.00000 -0.00015 0.00000 0.00000 -0.00040 75 4YZ 0.00000 -0.00323 0.00000 0.00000 0.01704 76 6 C 1S 0.07375 -0.07435 0.04800 0.00274 0.04291 77 2S -0.14519 0.15270 -0.09867 -0.00601 -0.08807 78 2PX -0.00047 0.00008 0.00241 -0.00572 -0.00013 79 2PY -0.06394 0.13419 0.12295 -0.06551 0.05954 80 2PZ 0.05817 -0.01053 -0.12256 -0.16752 -0.06013 81 3S -0.11350 0.11381 -0.07162 -0.01785 -0.10486 82 3PX -0.00091 -0.00195 0.00308 -0.00419 -0.00210 83 3PY -0.01142 0.06582 0.01873 -0.02820 0.02139 84 3PZ 0.00006 0.01783 -0.04516 -0.05391 -0.02706 85 4XX 0.00720 -0.00618 0.00369 -0.00016 0.00314 86 4YY 0.00593 -0.00653 -0.00387 -0.00437 0.00190 87 4ZZ -0.00749 0.00420 0.00555 0.00051 -0.00009 88 4XY -0.00006 -0.00009 0.00022 -0.00037 -0.00006 89 4XZ 0.00016 0.00004 -0.00038 0.00066 -0.00001 90 4YZ 0.00350 0.00088 -0.00655 0.00178 -0.00392 91 7 H 1S -0.04265 0.08557 -0.06063 -0.09174 -0.04813 92 2S -0.00535 0.02925 -0.02621 -0.05701 -0.01630 93 8 N 1S -0.06349 0.00000 0.02564 -0.00566 0.00000 94 2S 0.13721 0.00000 -0.05608 0.01076 0.00000 95 2PX -0.04250 0.00000 0.05164 -0.06126 0.00000 96 2PY 0.09971 0.00000 -0.20432 0.24289 0.00000 97 2PZ 0.00000 0.14265 0.00000 0.00000 0.41276 98 3S 0.16294 0.00000 -0.08146 0.02032 0.00000 99 3PX -0.02240 0.00000 0.02676 -0.03484 0.00000 100 3PY 0.04455 0.00000 -0.09202 0.12062 0.00000 101 3PZ 0.00000 0.07047 0.00000 0.00000 0.20870 102 4XX -0.00082 0.00000 -0.00257 0.00376 0.00000 103 4YY -0.00813 0.00000 0.01051 -0.00616 0.00000 104 4ZZ 0.00727 0.00000 -0.00868 0.00696 0.00000 105 4XY -0.00635 0.00000 0.00854 -0.00905 0.00000 106 4XZ 0.00000 -0.00790 0.00000 0.00000 -0.02316 107 4YZ 0.00000 -0.00287 0.00000 0.00000 0.00944 108 9 H 1S 0.07285 -0.06098 -0.07949 0.07725 -0.20137 109 2S 0.01364 -0.02705 -0.03401 0.03877 -0.11483 110 10 H 1S 0.07285 0.06098 -0.07949 0.07725 0.20137 111 2S 0.01364 0.02705 -0.03401 0.03877 0.11483 112 11 H 1S -0.04265 -0.08557 -0.06063 -0.09174 0.04813 113 2S -0.00535 -0.02925 -0.02621 -0.05701 0.01630 114 12 H 1S 0.03567 0.09386 -0.05737 -0.11165 -0.04657 115 2S 0.00817 0.02993 -0.02201 -0.06513 -0.02730 116 13 H 1S 0.07938 0.00000 0.10261 -0.07343 0.00000 117 2S 0.01507 0.00000 0.03499 -0.04804 0.00000 118 14 H 1S 0.03567 -0.09386 -0.05737 -0.11165 0.04657 119 2S 0.00817 -0.02993 -0.02201 -0.06513 0.02730 16 17 18 19 20 O O O O O Eigenvalues -- -0.47128 -0.42449 -0.41813 -0.41005 -0.37326 1 1 C 1S 0.05822 0.00880 -0.00302 -0.02188 0.00491 2 2S -0.12135 -0.01540 0.00914 0.05005 -0.01079 3 2PX -0.00353 0.00900 0.00014 0.00004 0.14803 4 2PY -0.01571 0.08320 -0.15970 0.21692 0.04726 5 2PZ -0.03328 -0.20457 -0.18595 -0.15434 0.02228 6 3S -0.15429 -0.00423 0.01152 0.08159 -0.01490 7 3PX -0.00003 0.00376 -0.00001 -0.00017 0.07847 8 3PY -0.01477 0.06230 -0.05879 0.04590 0.01238 9 3PZ -0.01300 -0.04314 -0.04929 -0.05935 0.00325 10 4XX 0.00450 0.00117 0.00034 -0.00082 0.00013 11 4YY 0.00831 -0.00303 -0.00082 0.00516 0.00393 12 4ZZ -0.00351 -0.00028 -0.00174 -0.01193 -0.00360 13 4XY -0.00020 0.00041 0.00003 -0.00008 0.00491 14 4XZ 0.00012 -0.00021 0.00005 0.00006 -0.00505 15 4YZ 0.01052 0.01357 0.00292 0.00147 -0.00031 16 2 C 1S -0.05858 -0.03650 0.00000 0.00000 0.00229 17 2S 0.11950 0.07838 0.00000 0.00000 -0.00708 18 2PX -0.00237 0.00648 0.00000 0.00000 0.13003 19 2PY -0.21299 0.21331 0.00000 0.00000 -0.09295 20 2PZ 0.00000 0.00000 0.26479 0.00747 0.00000 21 3S 0.14134 0.13123 0.00000 0.00000 -0.01033 22 3PX -0.00214 0.00371 0.00000 0.00000 0.07439 23 3PY -0.06910 0.06836 0.00000 0.00000 -0.02681 24 3PZ 0.00000 0.00000 0.08829 -0.04682 0.00000 25 4XX -0.00463 -0.00224 0.00000 0.00000 -0.00027 26 4YY 0.01066 -0.00210 0.00000 0.00000 0.00634 27 4ZZ -0.01214 -0.00509 0.00000 0.00000 -0.00382 28 4XY -0.00014 0.00038 0.00000 0.00000 0.00667 29 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00777 0.01129 0.00000 31 3 C 1S 0.05822 0.00880 0.00302 0.02188 0.00491 32 2S -0.12135 -0.01540 -0.00914 -0.05005 -0.01079 33 2PX -0.00353 0.00900 -0.00014 -0.00004 0.14803 34 2PY -0.01571 0.08320 0.15970 -0.21692 0.04726 35 2PZ 0.03328 0.20457 -0.18595 -0.15434 -0.02228 36 3S -0.15429 -0.00423 -0.01152 -0.08159 -0.01490 37 3PX -0.00003 0.00376 0.00001 0.00017 0.07847 38 3PY -0.01477 0.06230 0.05879 -0.04590 0.01238 39 3PZ 0.01300 0.04314 -0.04929 -0.05935 -0.00325 40 4XX 0.00450 0.00117 -0.00034 0.00082 0.00013 41 4YY 0.00831 -0.00303 0.00082 -0.00516 0.00393 42 4ZZ -0.00351 -0.00028 0.00174 0.01193 -0.00360 43 4XY -0.00020 0.00041 -0.00003 0.00008 0.00491 44 4XZ -0.00012 0.00021 0.00005 0.00006 0.00505 45 4YZ -0.01052 -0.01357 0.00292 0.00147 0.00031 46 4 C 1S -0.05178 -0.01340 0.01577 0.01653 -0.00672 47 2S 0.10332 0.02635 -0.02931 -0.03969 0.01639 48 2PX -0.00957 0.01744 -0.00030 0.00060 0.19417 49 2PY 0.13161 -0.01761 -0.17290 0.22080 -0.04445 50 2PZ -0.08510 -0.18099 -0.17001 -0.17895 0.02331 51 3S 0.16638 0.00853 -0.10831 -0.06390 0.01161 52 3PX -0.00799 0.01064 -0.00048 -0.00023 0.11440 53 3PY 0.02358 0.04107 -0.09134 0.05919 -0.01788 54 3PZ -0.00819 -0.04552 -0.08437 -0.06026 0.00033 55 4XX -0.00424 -0.00140 0.00170 0.00024 -0.00029 56 4YY -0.00933 0.00525 0.00094 -0.00492 -0.00101 57 4ZZ 0.00839 -0.00401 0.00012 0.01236 -0.00082 58 4XY -0.00058 0.00052 0.00002 -0.00006 0.00001 59 4XZ -0.00088 0.00123 0.00006 0.00003 0.00930 60 4YZ -0.00887 -0.01416 -0.00277 -0.00354 0.00080 61 5 C 1S 0.02888 0.05107 0.00000 0.00000 0.00816 62 2S -0.06320 -0.10991 0.00000 0.00000 -0.01597 63 2PX -0.03145 0.04206 0.00000 0.00000 0.29373 64 2PY -0.16785 0.23293 0.00000 0.00000 -0.04781 65 2PZ 0.00000 0.00000 0.27287 0.03261 0.00000 66 3S -0.07265 -0.19181 0.00000 0.00000 0.00193 67 3PX -0.00551 0.01361 0.00000 0.00000 0.15440 68 3PY 0.03209 0.01804 0.00000 0.00000 -0.01976 69 3PZ 0.00000 0.00000 -0.00216 -0.02238 0.00000 70 4XX 0.00458 0.00157 0.00000 0.00000 0.00128 71 4YY -0.01468 0.00864 0.00000 0.00000 0.00302 72 4ZZ 0.01858 -0.00075 0.00000 0.00000 -0.00002 73 4XY -0.00294 0.00240 0.00000 0.00000 0.00090 74 4XZ 0.00000 0.00000 0.00013 -0.00015 0.00000 75 4YZ 0.00000 0.00000 -0.01368 -0.00897 0.00000 76 6 C 1S -0.05178 -0.01340 -0.01577 -0.01653 -0.00672 77 2S 0.10332 0.02635 0.02931 0.03969 0.01639 78 2PX -0.00957 0.01744 0.00030 -0.00060 0.19417 79 2PY 0.13161 -0.01761 0.17290 -0.22080 -0.04445 80 2PZ 0.08510 0.18099 -0.17001 -0.17895 -0.02331 81 3S 0.16638 0.00853 0.10831 0.06390 0.01161 82 3PX -0.00799 0.01064 0.00048 0.00023 0.11440 83 3PY 0.02358 0.04107 0.09134 -0.05919 -0.01788 84 3PZ 0.00819 0.04552 -0.08437 -0.06026 -0.00033 85 4XX -0.00424 -0.00140 -0.00170 -0.00024 -0.00029 86 4YY -0.00933 0.00525 -0.00094 0.00492 -0.00101 87 4ZZ 0.00839 -0.00401 -0.00012 -0.01236 -0.00082 88 4XY -0.00058 0.00052 -0.00002 0.00006 0.00001 89 4XZ 0.00088 -0.00123 0.00006 0.00003 -0.00930 90 4YZ 0.00887 0.01416 -0.00277 -0.00354 -0.00080 91 7 H 1S 0.13434 0.10745 -0.02650 -0.15046 -0.02040 92 2S 0.10197 0.08766 -0.03598 -0.14313 -0.02155 93 8 N 1S 0.01628 -0.01450 0.00000 0.00000 -0.02525 94 2S -0.03350 0.02948 0.00000 0.00000 0.05810 95 2PX -0.06346 0.06530 0.00000 0.00000 0.23688 96 2PY 0.23834 -0.16644 0.00000 0.00000 0.06244 97 2PZ 0.00000 0.00000 -0.19996 0.08657 0.00000 98 3S -0.10553 0.09422 0.00000 0.00000 0.09004 99 3PX -0.03211 0.04081 0.00000 0.00000 0.16461 100 3PY 0.13404 -0.11189 0.00000 0.00000 0.05403 101 3PZ 0.00000 0.00000 -0.07879 0.04538 0.00000 102 4XX 0.00542 -0.00524 0.00000 0.00000 -0.01042 103 4YY -0.00570 0.00078 0.00000 0.00000 0.00240 104 4ZZ 0.00886 -0.00402 0.00000 0.00000 0.00458 105 4XY -0.00725 0.00465 0.00000 0.00000 -0.01270 106 4XZ 0.00000 0.00000 0.01080 -0.00483 0.00000 107 4YZ 0.00000 0.00000 -0.01607 0.00350 0.00000 108 9 H 1S 0.06825 -0.04589 0.11707 -0.04418 -0.00762 109 2S 0.05310 -0.02933 0.09130 -0.02411 -0.00907 110 10 H 1S 0.06825 -0.04589 -0.11707 0.04418 -0.00762 111 2S 0.05310 -0.02933 -0.09130 0.02411 -0.00907 112 11 H 1S 0.13434 0.10745 0.02650 0.15046 -0.02040 113 2S 0.10197 0.08766 0.03598 0.14313 -0.02155 114 12 H 1S -0.07228 -0.14466 0.04887 0.12794 -0.00961 115 2S -0.04194 -0.12401 0.04817 0.12409 -0.00656 116 13 H 1S 0.17669 -0.08825 0.00000 0.00000 0.06169 117 2S 0.12053 -0.08790 0.00000 0.00000 0.06291 118 14 H 1S -0.07228 -0.14466 -0.04887 -0.12794 -0.00961 119 2S -0.04194 -0.12401 -0.04817 -0.12409 -0.00656 21 22 23 24 25 O O O O O Eigenvalues -- -0.34965 -0.33353 -0.30190 -0.24057 -0.19807 1 1 C 1S -0.00707 0.00729 0.00162 0.00020 0.00071 2 2S 0.01071 -0.02343 -0.00580 -0.00098 -0.00246 3 2PX 0.05188 -0.00050 -0.20975 -0.29127 0.09723 4 2PY -0.25219 0.01262 -0.02934 -0.00044 -0.00598 5 2PZ -0.03202 0.24326 0.00081 -0.00026 0.00030 6 3S 0.03944 0.00605 0.00278 -0.00031 -0.00927 7 3PX 0.03065 -0.00044 -0.13983 -0.20609 0.06970 8 3PY -0.07732 0.02683 -0.00756 -0.00253 -0.00389 9 3PZ -0.02284 0.06115 -0.00651 -0.00447 -0.00011 10 4XX -0.00106 -0.00076 -0.00022 0.00004 -0.00019 11 4YY -0.01289 -0.00077 -0.00071 -0.00002 0.00007 12 4ZZ 0.01534 0.00868 0.00134 -0.00006 0.00013 13 4XY 0.00117 -0.00001 0.00191 -0.01043 -0.01508 14 4XZ -0.00189 -0.00008 0.00863 -0.00144 -0.00883 15 4YZ -0.00353 -0.01909 -0.00082 0.00001 -0.00015 16 2 C 1S -0.00387 0.00000 0.00008 0.00000 -0.00005 17 2S 0.01839 0.00000 0.00071 0.00000 0.00013 18 2PX 0.05157 0.00000 -0.26396 0.00000 0.29036 19 2PY 0.28018 0.00000 0.01591 0.00000 0.00045 20 2PZ 0.00000 -0.26844 0.00000 0.00016 0.00000 21 3S -0.01476 0.00000 -0.00978 0.00000 0.00066 22 3PX 0.02954 0.00000 -0.16384 0.00000 0.23105 23 3PY 0.05741 0.00000 -0.00283 0.00000 0.00044 24 3PZ 0.00000 -0.10041 0.00000 -0.00356 0.00000 25 4XX 0.00125 0.00000 0.00013 0.00000 -0.00008 26 4YY -0.02536 0.00000 -0.00234 0.00000 -0.00038 27 4ZZ 0.01608 0.00000 0.00133 0.00000 0.00027 28 4XY 0.00216 0.00000 -0.00811 0.00000 0.00211 29 4XZ 0.00000 -0.00001 0.00000 -0.01815 0.00000 30 4YZ 0.00000 -0.01223 0.00000 -0.00008 0.00000 31 3 C 1S -0.00707 -0.00729 0.00162 -0.00020 0.00071 32 2S 0.01071 0.02343 -0.00580 0.00098 -0.00246 33 2PX 0.05188 0.00050 -0.20975 0.29127 0.09723 34 2PY -0.25219 -0.01262 -0.02934 0.00044 -0.00598 35 2PZ 0.03202 0.24326 -0.00081 -0.00026 -0.00030 36 3S 0.03944 -0.00605 0.00278 0.00031 -0.00927 37 3PX 0.03065 0.00044 -0.13983 0.20609 0.06970 38 3PY -0.07732 -0.02683 -0.00756 0.00253 -0.00389 39 3PZ 0.02284 0.06115 0.00651 -0.00447 0.00011 40 4XX -0.00106 0.00076 -0.00022 -0.00004 -0.00019 41 4YY -0.01289 0.00077 -0.00071 0.00002 0.00007 42 4ZZ 0.01534 -0.00868 0.00134 0.00006 0.00013 43 4XY 0.00117 0.00001 0.00191 0.01043 -0.01508 44 4XZ 0.00189 -0.00008 -0.00863 -0.00144 0.00883 45 4YZ 0.00353 -0.01909 0.00082 0.00001 0.00015 46 4 C 1S 0.01449 0.00492 -0.00116 0.00013 -0.00094 47 2S -0.03674 -0.01746 0.00145 0.00025 -0.00053 48 2PX 0.05112 0.00037 -0.05594 0.29678 -0.21891 49 2PY 0.24104 -0.03044 0.02868 -0.00045 0.00432 50 2PZ -0.00683 -0.22141 0.00902 0.00006 0.00188 51 3S -0.01206 0.00462 0.00589 0.00736 0.01724 52 3PX 0.02895 -0.00042 -0.03048 0.21667 -0.17460 53 3PY 0.08225 -0.03362 0.01120 0.00580 -0.00570 54 3PZ 0.04015 -0.05096 0.01273 0.00706 0.01641 55 4XX 0.00003 -0.00055 -0.00015 -0.00016 -0.00013 56 4YY -0.00479 -0.00018 -0.00223 0.00037 -0.00135 57 4ZZ 0.01122 0.00686 0.00219 0.00030 0.00077 58 4XY -0.00124 -0.00004 0.01149 -0.00953 -0.00723 59 4XZ 0.00182 0.00004 0.00228 -0.00080 -0.00837 60 4YZ -0.00298 -0.01974 -0.00091 0.00023 -0.00054 61 5 C 1S -0.01435 0.00000 0.00666 0.00000 0.00494 62 2S 0.03725 0.00000 -0.01299 0.00000 -0.01555 63 2PX 0.04811 0.00000 0.14667 0.00000 -0.23207 64 2PY -0.11787 0.00000 -0.06253 0.00000 -0.02564 65 2PZ 0.00000 0.27427 0.00000 -0.00177 0.00000 66 3S -0.00164 0.00000 -0.00488 0.00000 0.01338 67 3PX 0.03094 0.00000 0.08427 0.00000 -0.15793 68 3PY 0.05472 0.00000 0.00838 0.00000 0.04326 69 3PZ 0.00000 0.09458 0.00000 0.01945 0.00000 70 4XX 0.00148 0.00000 0.00202 0.00000 0.00138 71 4YY -0.01870 0.00000 -0.00176 0.00000 0.00049 72 4ZZ 0.01282 0.00000 0.00300 0.00000 -0.00009 73 4XY -0.00309 0.00000 0.01810 0.00000 0.02381 74 4XZ 0.00000 -0.00001 0.00000 -0.01981 0.00000 75 4YZ 0.00000 -0.01200 0.00000 -0.00034 0.00000 76 6 C 1S 0.01449 -0.00492 -0.00116 -0.00013 -0.00094 77 2S -0.03674 0.01746 0.00145 -0.00025 -0.00053 78 2PX 0.05112 -0.00037 -0.05594 -0.29678 -0.21891 79 2PY 0.24104 0.03044 0.02868 0.00045 0.00432 80 2PZ 0.00683 -0.22141 -0.00902 0.00006 -0.00188 81 3S -0.01206 -0.00462 0.00589 -0.00736 0.01724 82 3PX 0.02895 0.00042 -0.03048 -0.21667 -0.17460 83 3PY 0.08225 0.03362 0.01120 -0.00580 -0.00570 84 3PZ -0.04015 -0.05096 -0.01273 0.00706 -0.01641 85 4XX 0.00003 0.00055 -0.00015 0.00016 -0.00013 86 4YY -0.00479 0.00018 -0.00223 -0.00037 -0.00135 87 4ZZ 0.01122 -0.00686 0.00219 -0.00030 0.00077 88 4XY -0.00124 0.00004 0.01149 0.00953 -0.00723 89 4XZ -0.00182 0.00004 -0.00228 -0.00080 0.00837 90 4YZ 0.00298 -0.01974 0.00091 0.00023 0.00054 91 7 H 1S 0.07852 -0.13958 0.00857 -0.00047 0.00163 92 2S 0.10183 -0.16971 0.01715 -0.00177 0.01299 93 8 N 1S 0.02010 0.00000 -0.02939 0.00000 -0.02962 94 2S -0.04250 0.00000 0.06899 0.00000 0.06921 95 2PX 0.00126 0.00000 0.36228 0.00000 0.35056 96 2PY 0.14071 0.00000 0.09943 0.00000 0.06814 97 2PZ 0.00000 -0.04635 0.00000 -0.00463 0.00000 98 3S -0.14044 0.00000 0.09386 0.00000 0.11159 99 3PX 0.00760 0.00000 0.28869 0.00000 0.31620 100 3PY 0.09792 0.00000 0.09185 0.00000 0.08869 101 3PZ 0.00000 -0.01780 0.00000 -0.01908 0.00000 102 4XX 0.00173 0.00000 -0.01507 0.00000 -0.01377 103 4YY 0.00086 0.00000 0.00391 0.00000 0.00230 104 4ZZ 0.00557 0.00000 0.00668 0.00000 0.00458 105 4XY -0.00568 0.00000 -0.01009 0.00000 0.00557 106 4XZ 0.00000 0.00286 0.00000 -0.00176 0.00000 107 4YZ 0.00000 -0.00996 0.00000 0.00014 0.00000 108 9 H 1S 0.03083 0.04050 -0.02054 -0.00121 -0.04058 109 2S 0.04134 0.05235 -0.01388 -0.01483 -0.04334 110 10 H 1S 0.03083 -0.04050 -0.02054 0.00121 -0.04058 111 2S 0.04134 -0.05235 -0.01388 0.01483 -0.04334 112 11 H 1S 0.07852 0.13958 0.00857 0.00047 0.00163 113 2S 0.10183 0.16971 0.01715 0.00177 0.01299 114 12 H 1S 0.08236 -0.15190 0.01051 -0.00007 0.00169 115 2S 0.08694 -0.17484 0.01555 -0.00111 0.00406 116 13 H 1S -0.20437 0.00000 -0.01388 0.00000 -0.00134 117 2S -0.22416 0.00000 -0.01827 0.00000 -0.00168 118 14 H 1S 0.08236 0.15190 0.01051 0.00007 0.00169 119 2S 0.08694 0.17484 0.01555 0.00111 0.00406 26 27 28 29 30 V V V V V Eigenvalues -- 0.00925 0.02386 0.08200 0.10331 0.12423 1 1 C 1S 0.00028 -0.00075 0.00241 0.04798 -0.01527 2 2S -0.00053 0.00212 -0.02339 -0.07828 0.01516 3 2PX 0.31807 -0.19302 -0.05725 -0.01591 0.01986 4 2PY -0.00105 0.00546 -0.06189 0.05774 -0.04040 5 2PZ 0.00055 -0.00055 0.02068 -0.12675 0.09636 6 3S -0.00824 0.01792 0.20279 -0.74360 0.38239 7 3PX 0.42342 -0.25765 -0.08672 -0.02556 0.02514 8 3PY -0.01212 0.00770 -0.00583 0.09293 -0.11403 9 3PZ -0.01278 0.00338 -0.13964 -0.30175 0.15869 10 4XX -0.00007 0.00014 -0.00204 0.00099 -0.00181 11 4YY 0.00020 -0.00011 0.00470 -0.00580 -0.00018 12 4ZZ 0.00016 0.00004 -0.00163 0.01301 0.00030 13 4XY -0.01719 -0.01798 -0.00203 -0.00036 -0.00274 14 4XZ 0.00103 -0.01773 -0.00411 -0.00102 0.00002 15 4YZ -0.00025 -0.00039 0.00492 -0.01454 0.01122 16 2 C 1S 0.00000 0.00135 -0.01721 0.03596 0.00000 17 2S 0.00000 -0.00185 0.04317 -0.06115 0.00000 18 2PX 0.00000 0.34895 0.07360 0.02003 0.00000 19 2PY 0.00000 -0.00118 -0.02275 0.14463 0.00000 20 2PZ -0.00115 0.00000 0.00000 0.00000 0.04616 21 3S 0.00000 -0.00914 -0.04888 -0.52217 0.00000 22 3PX 0.00000 0.48364 0.11791 0.03310 0.00000 23 3PY 0.00000 -0.00239 -0.20973 0.34621 0.00000 24 3PZ -0.01291 0.00000 0.00000 0.00000 -0.03547 25 4XX 0.00000 0.00009 0.00089 -0.00026 0.00000 26 4YY 0.00000 0.00083 -0.01037 0.01877 0.00000 27 4ZZ 0.00000 -0.00027 0.00341 -0.01214 0.00000 28 4XY 0.00000 -0.01112 -0.00303 -0.00087 0.00000 29 4XZ 0.02951 0.00000 0.00000 0.00000 0.00253 30 4YZ -0.00029 0.00000 0.00000 0.00000 -0.00700 31 3 C 1S -0.00028 -0.00075 0.00241 0.04798 0.01527 32 2S 0.00053 0.00212 -0.02339 -0.07828 -0.01516 33 2PX -0.31807 -0.19302 -0.05725 -0.01591 -0.01986 34 2PY 0.00105 0.00546 -0.06189 0.05774 0.04040 35 2PZ 0.00055 0.00055 -0.02068 0.12675 0.09636 36 3S 0.00824 0.01792 0.20279 -0.74360 -0.38239 37 3PX -0.42342 -0.25765 -0.08672 -0.02556 -0.02514 38 3PY 0.01212 0.00770 -0.00583 0.09293 0.11403 39 3PZ -0.01278 -0.00338 0.13964 0.30175 0.15869 40 4XX 0.00007 0.00014 -0.00204 0.00099 0.00181 41 4YY -0.00020 -0.00011 0.00470 -0.00580 0.00018 42 4ZZ -0.00016 0.00004 -0.00163 0.01301 -0.00030 43 4XY 0.01719 -0.01798 -0.00203 -0.00036 0.00274 44 4XZ 0.00103 0.01773 0.00411 0.00102 0.00002 45 4YZ -0.00025 0.00039 -0.00492 0.01454 0.01122 46 4 C 1S 0.00051 0.00234 -0.03259 0.03194 0.01435 47 2S -0.00189 -0.00336 0.08001 -0.05516 -0.00816 48 2PX 0.30751 -0.14224 0.00478 0.00513 0.03823 49 2PY -0.00073 -0.00490 0.05958 -0.04274 -0.04290 50 2PZ -0.00432 0.00668 -0.06058 0.08748 0.19086 51 3S 0.03140 -0.02862 0.11183 -0.36571 -0.45178 52 3PX 0.41903 -0.20136 0.00912 0.00985 0.02873 53 3PY 0.02744 0.01238 0.14947 -0.26250 -0.22782 54 3PZ 0.01775 0.01000 -0.45380 0.17388 0.45242 55 4XX -0.00049 0.00033 0.00000 -0.00119 0.00368 56 4YY 0.00080 0.00133 -0.00914 -0.00679 -0.00157 57 4ZZ 0.00067 -0.00121 0.00429 0.01614 -0.00240 58 4XY 0.01885 0.01998 0.00433 0.00117 -0.00106 59 4XZ -0.00047 0.01963 0.00165 -0.00015 -0.00009 60 4YZ 0.00072 0.00012 0.00069 -0.01580 -0.00796 61 5 C 1S 0.00000 0.00016 0.00218 0.02186 0.00000 62 2S 0.00000 0.00952 -0.01478 -0.04466 0.00000 63 2PX 0.00000 0.40319 0.02446 -0.00507 0.00000 64 2PY 0.00000 0.01026 -0.06182 -0.09374 0.00000 65 2PZ -0.00453 0.00000 0.00000 0.00000 0.04931 66 3S 0.00000 -0.07013 0.35896 -0.10664 0.00000 67 3PX 0.00000 0.47321 0.08222 0.00622 0.00000 68 3PY 0.00000 -0.04692 -0.42641 -0.06840 0.00000 69 3PZ 0.07219 0.00000 0.00000 0.00000 -0.05651 70 4XX 0.00000 -0.00010 -0.00525 -0.00520 0.00000 71 4YY 0.00000 -0.00103 0.00349 0.02774 0.00000 72 4ZZ 0.00000 0.00118 0.00682 -0.01613 0.00000 73 4XY 0.00000 0.00055 -0.00443 -0.00109 0.00000 74 4XZ -0.03138 0.00000 0.00000 0.00000 0.00023 75 4YZ -0.00173 0.00000 0.00000 0.00000 0.02426 76 6 C 1S -0.00051 0.00234 -0.03259 0.03194 -0.01435 77 2S 0.00189 -0.00336 0.08001 -0.05516 0.00816 78 2PX -0.30751 -0.14224 0.00478 0.00513 -0.03823 79 2PY 0.00073 -0.00490 0.05958 -0.04274 0.04290 80 2PZ -0.00432 -0.00668 0.06058 -0.08748 0.19086 81 3S -0.03140 -0.02862 0.11183 -0.36571 0.45178 82 3PX -0.41903 -0.20136 0.00912 0.00985 -0.02873 83 3PY -0.02744 0.01238 0.14947 -0.26250 0.22782 84 3PZ 0.01775 -0.01000 0.45380 -0.17388 0.45242 85 4XX 0.00049 0.00033 0.00000 -0.00119 -0.00368 86 4YY -0.00080 0.00133 -0.00914 -0.00679 0.00157 87 4ZZ -0.00067 -0.00121 0.00429 0.01614 0.00240 88 4XY -0.01885 0.01998 0.00433 0.00117 0.00106 89 4XZ -0.00047 -0.01963 -0.00165 0.00015 -0.00009 90 4YZ 0.00072 -0.00012 -0.00069 0.01580 -0.00796 91 7 H 1S -0.00127 -0.00348 0.00823 0.07285 -0.02026 92 2S 0.00164 0.01607 -0.53002 0.66153 -0.81085 93 8 N 1S 0.00000 0.02793 -0.10467 -0.05498 0.00000 94 2S 0.00000 -0.05076 0.14402 0.10311 0.00000 95 2PX 0.00000 -0.14188 -0.15659 -0.06131 0.00000 96 2PY 0.00000 -0.06104 0.16342 -0.03887 0.00000 97 2PZ -0.02415 0.00000 0.00000 0.00000 0.29918 98 3S 0.00000 -0.25225 1.57667 0.63196 0.00000 99 3PX 0.00000 -0.17280 -0.37224 -0.12109 0.00000 100 3PY 0.00000 -0.11861 0.30488 -0.02773 0.00000 101 3PZ -0.10027 0.00000 0.00000 0.00000 0.72450 102 4XX 0.00000 0.00893 -0.02496 -0.00660 0.00000 103 4YY 0.00000 0.00458 -0.02409 -0.01838 0.00000 104 4ZZ 0.00000 0.00280 -0.02659 -0.00426 0.00000 105 4XY 0.00000 -0.01779 -0.00875 0.00107 0.00000 106 4XZ -0.00441 0.00000 0.00000 0.00000 -0.00801 107 4YZ 0.00082 0.00000 0.00000 0.00000 -0.01037 108 9 H 1S -0.00903 0.04508 -0.06918 -0.02859 0.06043 109 2S -0.10197 0.18336 -1.03098 -0.36517 0.98517 110 10 H 1S 0.00903 0.04508 -0.06918 -0.02859 -0.06043 111 2S 0.10197 0.18336 -1.03098 -0.36517 -0.98517 112 11 H 1S 0.00127 -0.00348 0.00823 0.07285 0.02026 113 2S -0.00164 0.01607 -0.53002 0.66153 0.81085 114 12 H 1S -0.00133 0.00049 -0.00920 0.06180 0.03606 115 2S -0.00640 -0.00117 -0.05306 0.84924 0.49367 116 13 H 1S 0.00000 0.00220 -0.03326 0.05649 0.00000 117 2S 0.00000 0.00802 -0.27976 0.78965 0.00000 118 14 H 1S 0.00133 0.00049 -0.00920 0.06180 -0.03606 119 2S 0.00640 -0.00117 -0.05306 0.84924 -0.49367 31 32 33 34 35 V V V V V Eigenvalues -- 0.16373 0.16633 0.17654 0.19526 0.19572 1 1 C 1S -0.00210 -0.04447 0.00976 -0.06752 -0.06622 2 2S 0.01154 0.05031 -0.02579 0.10871 0.16038 3 2PX -0.02690 -0.01470 0.27476 0.00689 0.02657 4 2PY -0.04858 -0.09397 -0.00827 -0.00418 -0.10651 5 2PZ 0.07716 0.19154 -0.00282 0.07391 0.06827 6 3S -0.13786 1.03695 0.00691 1.14794 0.17900 7 3PX -0.05013 -0.01824 0.52260 0.00726 0.05161 8 3PY 0.01075 -0.36284 0.07931 0.02043 -0.82683 9 3PZ 0.47528 0.50990 -0.11556 0.50316 0.93294 10 4XX 0.00090 -0.00330 -0.00104 -0.00156 0.00493 11 4YY 0.00432 -0.00294 0.00297 -0.01345 -0.00974 12 4ZZ -0.00682 0.00157 0.00077 0.00554 -0.01178 13 4XY 0.00052 0.00245 -0.00835 -0.00145 -0.00123 14 4XZ -0.00131 -0.00011 0.01361 0.00004 0.00125 15 4YZ 0.00075 0.00294 0.00065 -0.00636 -0.01380 16 2 C 1S -0.05737 0.00000 -0.01381 0.00000 0.09291 17 2S 0.04945 0.00000 0.02771 0.00000 -0.20582 18 2PX 0.02743 0.00000 -0.27593 0.00000 -0.02613 19 2PY -0.24230 0.00000 -0.03358 0.00000 0.10767 20 2PZ 0.00000 -0.02517 0.00000 -0.07697 0.00000 21 3S 1.50122 0.00000 0.11018 0.00000 -0.66039 22 3PX 0.05055 0.00000 -0.51887 0.00000 -0.04803 23 3PY -0.45490 0.00000 -0.21982 0.00000 1.31701 24 3PZ 0.00000 -0.32150 0.00000 -0.33189 0.00000 25 4XX -0.00673 0.00000 0.00027 0.00000 -0.00512 26 4YY -0.00438 0.00000 -0.00150 0.00000 -0.00111 27 4ZZ 0.00606 0.00000 -0.00168 0.00000 0.02511 28 4XY -0.00157 0.00000 0.01613 0.00000 0.00158 29 4XZ 0.00000 -0.00201 0.00000 0.00110 0.00000 30 4YZ 0.00000 -0.00704 0.00000 0.01549 0.00000 31 3 C 1S -0.00210 0.04447 0.00976 0.06752 -0.06622 32 2S 0.01154 -0.05031 -0.02579 -0.10871 0.16038 33 2PX -0.02690 0.01470 0.27476 -0.00689 0.02657 34 2PY -0.04858 0.09397 -0.00827 0.00418 -0.10651 35 2PZ -0.07716 0.19154 0.00282 0.07391 -0.06827 36 3S -0.13786 -1.03695 0.00691 -1.14794 0.17900 37 3PX -0.05013 0.01824 0.52260 -0.00726 0.05161 38 3PY 0.01075 0.36284 0.07931 -0.02043 -0.82683 39 3PZ -0.47528 0.50990 0.11556 0.50316 -0.93294 40 4XX 0.00090 0.00330 -0.00104 0.00156 0.00493 41 4YY 0.00432 0.00294 0.00297 0.01345 -0.00974 42 4ZZ -0.00682 -0.00157 0.00077 -0.00554 -0.01178 43 4XY 0.00052 -0.00245 -0.00835 0.00145 -0.00123 44 4XZ 0.00131 -0.00011 -0.01361 0.00004 -0.00125 45 4YZ -0.00075 0.00294 -0.00065 -0.00636 0.01380 46 4 C 1S 0.04775 0.01834 -0.00282 -0.07977 0.01760 47 2S -0.07813 -0.01104 0.01933 0.12704 -0.08883 48 2PX 0.02387 -0.03251 -0.28046 0.01923 -0.03315 49 2PY -0.12680 -0.08009 -0.00721 0.03195 0.01279 50 2PZ 0.10963 0.07110 0.00496 -0.13122 0.05429 51 3S -0.65371 -0.52971 -0.14440 1.29324 0.66718 52 3PX 0.04688 -0.01999 -0.53721 0.00983 -0.06163 53 3PY -0.44955 -0.31883 0.03331 0.05479 -0.32723 54 3PZ 0.59687 -0.01382 -0.14857 -0.63702 0.89289 55 4XX 0.00001 0.00086 0.00103 0.00006 -0.00763 56 4YY -0.01074 -0.00092 -0.00462 -0.01364 0.01055 57 4ZZ 0.01959 0.00251 0.00306 0.00250 0.00693 58 4XY 0.00114 0.00134 -0.00781 -0.00086 -0.00036 59 4XZ -0.00171 0.00001 0.01775 0.00002 0.00214 60 4YZ 0.00431 -0.00781 -0.00120 -0.00727 -0.00199 61 5 C 1S -0.01619 0.00000 0.00482 0.00000 0.01537 62 2S 0.05870 0.00000 -0.00420 0.00000 0.04160 63 2PX -0.03407 0.00000 0.35473 0.00000 0.03994 64 2PY -0.16987 0.00000 -0.03810 0.00000 -0.06703 65 2PZ 0.00000 -0.00519 0.00000 0.12303 0.00000 66 3S -0.14881 0.00000 0.05705 0.00000 -1.21443 67 3PX -0.04779 0.00000 0.54998 0.00000 0.07420 68 3PY 0.06642 0.00000 -0.30715 0.00000 0.65489 69 3PZ 0.00000 -0.28937 0.00000 0.19146 0.00000 70 4XX -0.00002 0.00000 -0.00297 0.00000 0.00584 71 4YY 0.01993 0.00000 0.00524 0.00000 0.00033 72 4ZZ -0.02529 0.00000 0.00034 0.00000 -0.01150 73 4XY -0.00115 0.00000 0.01066 0.00000 0.00018 74 4XZ 0.00000 -0.00092 0.00000 0.00084 0.00000 75 4YZ 0.00000 -0.00201 0.00000 0.01769 0.00000 76 6 C 1S 0.04775 -0.01834 -0.00282 0.07977 0.01760 77 2S -0.07813 0.01104 0.01933 -0.12704 -0.08883 78 2PX 0.02387 0.03251 -0.28046 -0.01923 -0.03315 79 2PY -0.12680 0.08009 -0.00721 -0.03195 0.01279 80 2PZ -0.10963 0.07110 -0.00496 -0.13122 -0.05429 81 3S -0.65371 0.52971 -0.14440 -1.29324 0.66718 82 3PX 0.04688 0.01999 -0.53721 -0.00983 -0.06163 83 3PY -0.44955 0.31883 0.03331 -0.05479 -0.32723 84 3PZ -0.59687 -0.01382 0.14857 -0.63702 -0.89289 85 4XX 0.00001 -0.00086 0.00103 -0.00006 -0.00763 86 4YY -0.01074 0.00092 -0.00462 0.01364 0.01055 87 4ZZ 0.01959 -0.00251 0.00306 -0.00250 0.00693 88 4XY 0.00114 -0.00134 -0.00781 0.00086 -0.00036 89 4XZ 0.00171 0.00001 -0.01775 0.00002 -0.00214 90 4YZ -0.00431 -0.00781 0.00120 -0.00727 0.00199 91 7 H 1S 0.05232 -0.02909 0.00567 0.02721 0.05051 92 2S 1.16039 -0.48527 -0.05348 1.24561 0.71707 93 8 N 1S -0.03043 0.00000 -0.01260 0.00000 -0.02180 94 2S 0.06976 0.00000 0.01930 0.00000 0.04398 95 2PX -0.02498 0.00000 -0.08941 0.00000 -0.04512 96 2PY -0.05000 0.00000 -0.03381 0.00000 0.01711 97 2PZ 0.00000 -0.25487 0.00000 0.08562 0.00000 98 3S 0.26864 0.00000 0.28481 0.00000 0.15028 99 3PX -0.02840 0.00000 -0.21864 0.00000 -0.07769 100 3PY -0.06632 0.00000 -0.10674 0.00000 0.04506 101 3PZ 0.00000 -0.58272 0.00000 0.28918 0.00000 102 4XX 0.00038 0.00000 -0.00066 0.00000 -0.00282 103 4YY -0.01072 0.00000 -0.00157 0.00000 -0.00722 104 4ZZ 0.00036 0.00000 -0.00168 0.00000 0.00087 105 4XY 0.00377 0.00000 -0.02105 0.00000 -0.00194 106 4XZ 0.00000 0.00340 0.00000 0.00433 0.00000 107 4YZ 0.00000 0.00361 0.00000 -0.02200 0.00000 108 9 H 1S -0.01266 -0.05452 0.01988 0.08592 -0.00721 109 2S -0.15679 -0.85550 -0.08514 0.44613 -0.22296 110 10 H 1S -0.01266 0.05452 0.01988 -0.08592 -0.00721 111 2S -0.15679 0.85550 -0.08514 -0.44613 -0.22296 112 11 H 1S 0.05232 0.02909 0.00567 -0.02721 0.05051 113 2S 1.16039 0.48527 -0.05348 -1.24561 0.71707 114 12 H 1S -0.02083 0.02026 0.00507 0.01023 -0.04062 115 2S -0.44160 1.17919 0.13276 0.90918 -1.37056 116 13 H 1S -0.03384 0.00000 -0.01144 0.00000 0.03964 117 2S -1.29344 0.00000 -0.30013 0.00000 1.63442 118 14 H 1S -0.02083 -0.02026 0.00507 -0.01023 -0.04062 119 2S -0.44160 -1.17919 0.13276 -0.90918 -1.37056 36 37 38 39 40 V V V V V Eigenvalues -- 0.26618 0.31296 0.32620 0.35004 0.35665 1 1 C 1S 0.01339 -0.07864 0.03714 -0.00843 -0.02485 2 2S 0.03442 0.08306 -0.04604 0.02813 0.07609 3 2PX 0.00859 0.00108 -0.00699 -0.00535 0.00397 4 2PY 0.06623 0.04007 -0.23514 0.13661 0.02857 5 2PZ 0.06268 -0.21940 -0.05332 -0.03473 -0.14514 6 3S -1.06778 2.37726 -1.15347 -0.25090 -0.11154 7 3PX 0.02824 -0.00012 -0.01404 0.00047 0.02797 8 3PY 0.21284 0.50643 -1.31914 1.36459 -0.90873 9 3PZ 0.88796 -1.01608 -0.47986 0.06028 -0.95696 10 4XX 0.00666 -0.00033 -0.00137 0.00064 0.00732 11 4YY -0.02725 -0.01861 0.01968 -0.01215 0.01732 12 4ZZ 0.01868 0.01054 -0.01453 0.00949 -0.03040 13 4XY -0.00076 -0.00014 0.00135 0.00189 -0.00113 14 4XZ 0.00000 -0.00003 -0.00018 -0.00008 -0.00027 15 4YZ 0.01911 -0.01294 0.01101 0.03948 0.00149 16 2 C 1S -0.05686 0.00000 0.02479 0.00000 0.06738 17 2S 0.05277 0.00000 -0.00326 0.00000 -0.06774 18 2PX -0.01150 0.00000 0.00819 0.00000 -0.01381 19 2PY 0.20803 0.00000 0.04285 0.00000 -0.16404 20 2PZ 0.00000 -0.17972 0.00000 0.26238 0.00000 21 3S 1.71561 0.00000 -1.35088 0.00000 -2.00920 22 3PX -0.01904 0.00000 0.00985 0.00000 -0.01559 23 3PY 1.26485 0.00000 0.21006 0.00000 -1.04438 24 3PZ 0.00000 -1.67990 0.00000 1.07369 0.00000 25 4XX -0.00346 0.00000 0.00120 0.00000 0.00038 26 4YY 0.00512 0.00000 -0.03286 0.00000 -0.00951 27 4ZZ -0.00472 0.00000 0.03089 0.00000 0.01705 28 4XY 0.00078 0.00000 -0.00074 0.00000 0.00087 29 4XZ 0.00000 0.00021 0.00000 -0.00113 0.00000 30 4YZ 0.00000 0.04707 0.00000 0.00811 0.00000 31 3 C 1S 0.01339 0.07864 0.03714 0.00843 -0.02485 32 2S 0.03442 -0.08306 -0.04604 -0.02813 0.07609 33 2PX 0.00859 -0.00108 -0.00699 0.00535 0.00397 34 2PY 0.06623 -0.04007 -0.23514 -0.13661 0.02857 35 2PZ -0.06268 -0.21940 0.05332 -0.03473 0.14514 36 3S -1.06778 -2.37726 -1.15347 0.25090 -0.11154 37 3PX 0.02824 0.00012 -0.01404 -0.00047 0.02797 38 3PY 0.21284 -0.50643 -1.31914 -1.36459 -0.90873 39 3PZ -0.88796 -1.01608 0.47986 0.06028 0.95696 40 4XX 0.00666 0.00033 -0.00137 -0.00064 0.00732 41 4YY -0.02725 0.01861 0.01968 0.01215 0.01732 42 4ZZ 0.01868 -0.01054 -0.01453 -0.00949 -0.03040 43 4XY -0.00076 0.00014 0.00135 -0.00189 -0.00113 44 4XZ 0.00000 -0.00003 0.00018 -0.00008 0.00027 45 4YZ -0.01911 -0.01294 -0.01101 0.03948 -0.00149 46 4 C 1S 0.06504 -0.02571 -0.02227 -0.07910 -0.00673 47 2S -0.12534 0.05243 0.03239 0.08117 -0.05561 48 2PX -0.01768 0.00140 0.02130 -0.02433 -0.02311 49 2PY 0.01474 -0.16093 -0.18607 -0.04240 -0.13698 50 2PZ -0.10319 0.08299 -0.14440 0.17841 0.00283 51 3S -0.82412 0.25670 0.69128 2.48958 1.06241 52 3PX -0.05247 -0.00170 0.01920 0.00835 -0.05563 53 3PY -0.63465 -1.46863 -1.43255 -0.01926 -0.95012 54 3PZ -0.28334 0.25732 -1.09401 1.03851 0.63333 55 4XX 0.00033 0.00156 0.00217 0.00310 0.00301 56 4YY 0.00147 -0.01221 -0.03572 -0.01454 0.01718 57 4ZZ 0.00415 0.00718 0.03038 0.00507 -0.02828 58 4XY -0.00016 -0.00003 -0.00077 0.00181 0.00021 59 4XZ 0.00279 -0.00006 -0.00176 -0.00031 0.00414 60 4YZ 0.02583 0.02544 -0.00300 -0.03080 0.00154 61 5 C 1S -0.14839 0.00000 -0.05279 0.00000 -0.05651 62 2S 0.22415 0.00000 0.02797 0.00000 0.04363 63 2PX 0.03460 0.00000 -0.01480 0.00000 0.03371 64 2PY 0.10670 0.00000 -0.14880 0.00000 0.39797 65 2PZ 0.00000 -0.14618 0.00000 0.35721 0.00000 66 3S 2.76839 0.00000 2.37277 0.00000 1.12954 67 3PX 0.10793 0.00000 -0.04323 0.00000 0.14414 68 3PY 0.51610 0.00000 -0.76058 0.00000 2.49940 69 3PZ 0.00000 -0.79303 0.00000 2.02791 0.00000 70 4XX 0.01196 0.00000 -0.00213 0.00000 0.02034 71 4YY -0.02533 0.00000 0.04469 0.00000 -0.01507 72 4ZZ -0.00204 0.00000 -0.03718 0.00000 -0.00950 73 4XY -0.00276 0.00000 0.00518 0.00000 -0.00775 74 4XZ 0.00000 0.00019 0.00000 -0.00074 0.00000 75 4YZ 0.00000 0.01782 0.00000 0.03917 0.00000 76 6 C 1S 0.06504 0.02571 -0.02227 0.07910 -0.00673 77 2S -0.12534 -0.05243 0.03239 -0.08117 -0.05561 78 2PX -0.01768 -0.00140 0.02130 0.02433 -0.02311 79 2PY 0.01474 0.16093 -0.18607 0.04240 -0.13698 80 2PZ 0.10319 0.08299 0.14440 0.17841 -0.00283 81 3S -0.82412 -0.25670 0.69128 -2.48958 1.06241 82 3PX -0.05247 0.00170 0.01920 -0.00835 -0.05563 83 3PY -0.63465 1.46863 -1.43255 0.01926 -0.95012 84 3PZ 0.28334 0.25732 1.09401 1.03851 -0.63333 85 4XX 0.00033 -0.00156 0.00217 -0.00310 0.00301 86 4YY 0.00147 0.01221 -0.03572 0.01454 0.01718 87 4ZZ 0.00415 -0.00718 0.03038 -0.00507 -0.02828 88 4XY -0.00016 0.00003 -0.00077 -0.00181 0.00021 89 4XZ -0.00279 -0.00006 0.00176 -0.00031 -0.00414 90 4YZ -0.02583 0.02544 0.00300 -0.03080 -0.00154 91 7 H 1S -0.02579 0.05260 0.05384 -0.10285 -0.00536 92 2S 0.26705 -0.73709 -0.38409 -0.32507 0.69079 93 8 N 1S 0.05428 0.00000 0.00111 0.00000 0.06501 94 2S -0.07801 0.00000 0.06832 0.00000 -0.05172 95 2PX -0.01788 0.00000 0.07034 0.00000 -0.07428 96 2PY 0.23144 0.00000 -0.22729 0.00000 0.27511 97 2PZ 0.00000 -0.03821 0.00000 -0.13581 0.00000 98 3S -0.95013 0.00000 -0.36021 0.00000 -1.69844 99 3PX -0.05252 0.00000 0.08724 0.00000 -0.06529 100 3PY 0.93000 0.00000 -0.12530 0.00000 1.50511 101 3PZ 0.00000 0.10313 0.00000 -0.61614 0.00000 102 4XX 0.01526 0.00000 0.02471 0.00000 0.02649 103 4YY 0.03342 0.00000 0.00863 0.00000 0.03753 104 4ZZ -0.01706 0.00000 -0.00661 0.00000 -0.01242 105 4XY -0.00978 0.00000 -0.00031 0.00000 -0.00652 106 4XZ 0.00000 0.00263 0.00000 0.00897 0.00000 107 4YZ 0.00000 -0.01267 0.00000 -0.04343 0.00000 108 9 H 1S -0.02601 0.03270 -0.00475 0.06802 -0.06458 109 2S -0.15906 0.02585 0.41794 -0.46165 -0.38057 110 10 H 1S -0.02601 -0.03270 -0.00475 -0.06802 -0.06458 111 2S -0.15906 -0.02585 0.41794 0.46165 -0.38057 112 11 H 1S -0.02579 -0.05260 0.05384 0.10285 -0.00536 113 2S 0.26705 0.73709 -0.38409 0.32507 0.69079 114 12 H 1S -0.03267 -0.08073 -0.06394 0.09529 -0.06602 115 2S -0.30067 -0.56722 -0.01951 -0.53027 0.40779 116 13 H 1S 0.03667 0.00000 -0.12913 0.00000 -0.06849 117 2S 0.76347 0.00000 0.42850 0.00000 -0.52653 118 14 H 1S -0.03267 0.08073 -0.06394 -0.09529 -0.06602 119 2S -0.30067 0.56722 -0.01951 0.53027 0.40779 41 42 43 44 45 V V V V V Eigenvalues -- 0.47707 0.53285 0.54213 0.55850 0.57164 1 1 C 1S 0.00172 -0.02754 0.08914 0.02345 -0.02259 2 2S 0.01387 0.01383 -0.04800 -0.38543 0.07913 3 2PX 0.00370 0.39370 0.13363 0.00617 0.02542 4 2PY 0.35885 0.02098 -0.04624 -0.15942 0.01753 5 2PZ 0.17090 -0.01906 0.05294 0.18497 -0.08496 6 3S 0.01024 1.09171 -3.57398 -0.79512 -0.06891 7 3PX -0.00705 -0.28444 -0.09996 -0.00097 -0.00693 8 3PY 0.74390 0.40263 -1.37773 -0.31286 -2.68833 9 3PZ 0.50629 -0.66589 2.21254 0.49222 -1.59080 10 4XX 0.00094 0.00201 -0.00465 0.00285 0.01541 11 4YY 0.02828 -0.00289 0.01005 -0.05818 -0.00266 12 4ZZ -0.02993 0.00189 -0.01069 -0.00740 -0.02541 13 4XY -0.00200 0.01003 0.00155 -0.00023 0.00710 14 4XZ 0.00019 -0.01191 -0.00436 -0.00038 -0.00228 15 4YZ -0.01315 -0.00809 0.02908 -0.04976 -0.01803 16 2 C 1S 0.00000 0.02867 -0.09420 -0.01992 0.00000 17 2S 0.00000 -0.03703 0.11071 -0.33111 0.00000 18 2PX 0.00000 0.39299 0.13039 -0.00034 0.00000 19 2PY 0.00000 -0.06814 0.22506 -0.18356 0.00000 20 2PZ -0.17904 0.00000 0.00000 0.00000 -0.48793 21 3S 0.00000 -0.99317 3.26648 1.22109 0.00000 22 3PX 0.00000 -0.27305 -0.09106 0.00006 0.00000 23 3PY 0.00000 -0.74550 2.43567 0.87898 0.00000 24 3PZ 1.75469 0.00000 0.00000 0.00000 -2.55309 25 4XX 0.00000 -0.00499 0.01901 0.00310 0.00000 26 4YY 0.00000 0.01067 -0.04019 0.01857 0.00000 27 4ZZ 0.00000 -0.00773 0.02591 -0.06925 0.00000 28 4XY 0.00000 0.01380 0.00559 0.00033 0.00000 29 4XZ 0.00069 0.00000 0.00000 0.00000 0.00079 30 4YZ -0.04314 0.00000 0.00000 0.00000 0.00820 31 3 C 1S -0.00172 -0.02754 0.08914 0.02345 0.02259 32 2S -0.01387 0.01383 -0.04800 -0.38543 -0.07913 33 2PX -0.00370 0.39370 0.13363 0.00617 -0.02542 34 2PY -0.35885 0.02098 -0.04624 -0.15942 -0.01753 35 2PZ 0.17090 0.01906 -0.05294 -0.18497 -0.08496 36 3S -0.01024 1.09171 -3.57398 -0.79512 0.06891 37 3PX 0.00705 -0.28444 -0.09996 -0.00097 0.00693 38 3PY -0.74390 0.40263 -1.37773 -0.31286 2.68833 39 3PZ 0.50629 0.66589 -2.21254 -0.49222 -1.59080 40 4XX -0.00094 0.00201 -0.00465 0.00285 -0.01541 41 4YY -0.02828 -0.00289 0.01005 -0.05818 0.00266 42 4ZZ 0.02993 0.00189 -0.01069 -0.00740 0.02541 43 4XY 0.00200 0.01003 0.00155 -0.00023 -0.00710 44 4XZ 0.00019 0.01191 0.00436 0.00038 -0.00228 45 4YZ -0.01315 0.00809 -0.02908 0.04976 -0.01803 46 4 C 1S -0.00857 0.02844 -0.09326 -0.02979 -0.03264 47 2S 0.07347 -0.00777 -0.00994 -0.41266 0.00155 48 2PX 0.03115 0.43749 0.11108 0.00221 -0.11938 49 2PY 0.21584 0.03619 -0.13384 0.09639 0.19662 50 2PZ 0.14278 -0.02724 0.11418 -0.15871 0.23571 51 3S -0.45897 -1.08796 3.63738 1.39658 0.14334 52 3PX -0.02991 -0.31445 -0.08685 -0.01560 0.13054 53 3PY -1.74729 0.45773 -1.49248 -0.68416 2.44830 54 3PZ -1.02163 -0.68655 2.28088 0.81786 1.40597 55 4XX 0.01316 -0.00626 0.02302 0.01712 0.02350 56 4YY -0.04750 0.00361 -0.00809 -0.06970 -0.03824 57 4ZZ 0.02960 0.00519 -0.03056 -0.02797 -0.02246 58 4XY -0.00141 -0.00930 -0.00209 0.00009 0.00623 59 4XZ 0.00043 0.00811 0.00389 0.00280 -0.00407 60 4YZ 0.00234 -0.00980 0.03813 -0.04749 -0.01230 61 5 C 1S 0.00000 -0.02363 0.07115 0.01415 0.00000 62 2S 0.00000 0.06619 -0.27345 -0.53163 0.00000 63 2PX 0.00000 0.36414 0.11152 0.02683 0.00000 64 2PY 0.00000 0.02168 -0.06077 0.32326 0.00000 65 2PZ -0.21009 0.00000 0.00000 0.00000 0.47452 66 3S 0.00000 0.78720 -2.62966 0.23831 0.00000 67 3PX 0.00000 -0.27418 -0.05024 0.02642 0.00000 68 3PY 0.00000 -1.07266 3.52816 1.20188 0.00000 69 3PZ -1.60472 0.00000 0.00000 0.00000 2.96220 70 4XX 0.00000 0.00112 0.00220 0.00872 0.00000 71 4YY 0.00000 -0.00334 -0.03340 0.01310 0.00000 72 4ZZ 0.00000 0.00500 -0.01619 -0.09405 0.00000 73 4XY 0.00000 -0.00359 -0.00726 -0.00700 0.00000 74 4XZ 0.00170 0.00000 0.00000 0.00000 0.00257 75 4YZ 0.07088 0.00000 0.00000 0.00000 0.05317 76 6 C 1S 0.00857 0.02844 -0.09326 -0.02979 0.03264 77 2S -0.07347 -0.00777 -0.00994 -0.41266 -0.00155 78 2PX -0.03115 0.43749 0.11108 0.00221 0.11938 79 2PY -0.21584 0.03619 -0.13384 0.09639 -0.19662 80 2PZ 0.14278 0.02724 -0.11418 0.15871 0.23571 81 3S 0.45897 -1.08796 3.63738 1.39658 -0.14334 82 3PX 0.02991 -0.31445 -0.08685 -0.01560 -0.13054 83 3PY 1.74729 0.45773 -1.49248 -0.68416 -2.44830 84 3PZ -1.02163 0.68655 -2.28088 -0.81786 1.40597 85 4XX -0.01316 -0.00626 0.02302 0.01712 -0.02350 86 4YY 0.04750 0.00361 -0.00809 -0.06970 0.03824 87 4ZZ -0.02960 0.00519 -0.03056 -0.02797 0.02246 88 4XY 0.00141 -0.00930 -0.00209 0.00009 -0.00623 89 4XZ 0.00043 -0.00811 -0.00389 -0.00280 -0.00407 90 4YZ 0.00234 0.00980 -0.03813 0.04749 -0.01230 91 7 H 1S -0.01923 0.07843 -0.29130 0.03588 0.10419 92 2S -0.02260 -0.34061 1.18551 0.21602 -0.02148 93 8 N 1S 0.00000 -0.00590 0.00576 0.01704 0.00000 94 2S 0.00000 0.00830 0.05243 0.03249 0.00000 95 2PX 0.00000 0.12991 -0.07262 -0.07141 0.00000 96 2PY 0.00000 0.04222 0.05270 -0.09297 0.00000 97 2PZ -0.10779 0.00000 0.00000 0.00000 0.02437 98 3S 0.00000 0.44515 -1.35904 -0.84596 0.00000 99 3PX 0.00000 -0.06597 0.06825 0.01856 0.00000 100 3PY 0.00000 -0.22304 0.60214 0.79026 0.00000 101 3PZ 0.46507 0.00000 0.00000 0.00000 -0.64379 102 4XX 0.00000 -0.00601 0.03283 0.03678 0.00000 103 4YY 0.00000 0.02609 -0.04672 0.01488 0.00000 104 4ZZ 0.00000 -0.00498 0.02445 -0.01918 0.00000 105 4XY 0.00000 -0.01281 0.00356 0.00286 0.00000 106 4XZ 0.02264 0.00000 0.00000 0.00000 -0.00606 107 4YZ -0.05971 0.00000 0.00000 0.00000 -0.04063 108 9 H 1S 0.20199 -0.00963 -0.01577 -0.09526 0.03756 109 2S 0.10222 0.03028 -0.20963 -0.07729 -0.41228 110 10 H 1S -0.20199 -0.00963 -0.01577 -0.09526 -0.03756 111 2S -0.10222 0.03028 -0.20963 -0.07729 0.41228 112 11 H 1S 0.01923 0.07843 -0.29130 0.03588 -0.10419 113 2S 0.02260 -0.34061 1.18551 0.21602 0.02148 114 12 H 1S 0.02300 -0.00220 -0.01416 0.14545 0.05627 115 2S -0.01623 0.26211 -0.87803 -0.44184 -0.07648 116 13 H 1S 0.00000 0.06709 -0.25033 0.10229 0.00000 117 2S 0.00000 -0.32969 1.08163 0.12020 0.00000 118 14 H 1S -0.02300 -0.00220 -0.01416 0.14545 -0.05627 119 2S 0.01623 0.26211 -0.87803 -0.44184 0.07648 46 47 48 49 50 V V V V V Eigenvalues -- 0.59711 0.60597 0.60817 0.60833 0.62232 1 1 C 1S -0.01529 -0.05985 0.00026 -0.02476 -0.06676 2 2S -0.14625 -0.16624 -0.02246 -0.04948 -0.09840 3 2PX -0.02042 -0.10066 0.51038 0.30650 -0.02449 4 2PY 0.16416 -0.17740 0.01185 -0.05647 0.22795 5 2PZ 0.11345 -0.25254 0.02286 -0.08019 -0.01679 6 3S 1.16575 1.10401 0.02521 0.61967 -0.06486 7 3PX 0.01087 0.10650 -0.50690 -0.33771 0.02923 8 3PY 0.16817 0.57585 0.38794 0.30550 0.62304 9 3PZ -0.68153 -0.27958 0.19670 -0.25662 0.35826 10 4XX 0.00264 0.04794 -0.00013 0.01469 0.06285 11 4YY -0.00169 -0.04476 -0.00203 -0.01255 -0.10906 12 4ZZ -0.01134 -0.08176 -0.00040 -0.02547 -0.06311 13 4XY -0.00091 0.00505 0.03485 -0.01647 -0.00132 14 4XZ 0.00207 0.00950 -0.02716 -0.03063 0.00129 15 4YZ 0.03466 0.01777 -0.00054 0.00815 -0.02546 16 2 C 1S -0.00718 0.06123 0.00000 0.02486 0.00000 17 2S -0.13562 -0.32333 0.00000 -0.10172 0.00000 18 2PX -0.02220 -0.17410 0.00000 0.56587 0.00000 19 2PY 0.05757 -0.15461 0.00000 -0.05163 0.00000 20 2PZ 0.00000 0.00000 0.03658 0.00000 -0.54525 21 3S -0.78774 -0.38633 0.00000 -0.36091 0.00000 22 3PX 0.02086 0.16235 0.00000 -0.53393 0.00000 23 3PY -0.80628 -0.74099 0.00000 -0.43247 0.00000 24 3PZ 0.00000 0.00000 0.42050 0.00000 1.60831 25 4XX 0.03005 -0.02307 0.00000 -0.00801 0.00000 26 4YY -0.04433 -0.03848 0.00000 -0.01233 0.00000 27 4ZZ -0.05524 0.05621 0.00000 0.01677 0.00000 28 4XY -0.00204 -0.01370 0.00000 0.04456 0.00000 29 4XZ 0.00000 0.00000 0.03098 0.00000 -0.00147 30 4YZ 0.00000 0.00000 -0.00347 0.00000 0.02575 31 3 C 1S -0.01529 -0.05985 -0.00026 -0.02476 0.06676 32 2S -0.14625 -0.16624 0.02246 -0.04948 0.09840 33 2PX -0.02042 -0.10066 -0.51038 0.30650 0.02449 34 2PY 0.16416 -0.17740 -0.01185 -0.05647 -0.22795 35 2PZ -0.11345 0.25254 0.02286 0.08019 -0.01679 36 3S 1.16575 1.10401 -0.02521 0.61967 0.06486 37 3PX 0.01087 0.10650 0.50690 -0.33771 -0.02923 38 3PY 0.16817 0.57585 -0.38794 0.30550 -0.62304 39 3PZ 0.68153 0.27958 0.19670 0.25662 0.35826 40 4XX 0.00264 0.04794 0.00013 0.01469 -0.06285 41 4YY -0.00169 -0.04476 0.00203 -0.01255 0.10906 42 4ZZ -0.01134 -0.08176 0.00040 -0.02547 0.06311 43 4XY -0.00091 0.00505 -0.03485 -0.01647 0.00132 44 4XZ -0.00207 -0.00950 -0.02716 0.03063 0.00129 45 4YZ -0.03466 -0.01777 -0.00054 -0.00815 -0.02546 46 4 C 1S 0.04892 -0.00240 0.00430 0.00688 -0.03057 47 2S -0.35267 -0.22404 0.01605 -0.07374 0.15960 48 2PX -0.01384 0.09494 -0.52386 -0.33011 0.01127 49 2PY -0.22480 0.25861 -0.03288 0.07185 -0.48241 50 2PZ -0.34484 0.19470 -0.04374 0.02341 -0.10634 51 3S -0.35608 -0.54825 0.08278 -0.41260 0.12416 52 3PX 0.03952 -0.11237 0.52630 0.40543 -0.00623 53 3PY 0.72001 0.07259 -0.32810 0.15993 -0.14759 54 3PZ -0.28135 -0.78994 -0.15459 -0.37810 -0.09312 55 4XX -0.02199 0.02740 -0.00495 0.00523 0.01606 56 4YY -0.01925 -0.03591 0.00727 -0.01457 -0.03653 57 4ZZ 0.02246 -0.06077 0.00973 -0.01073 0.01235 58 4XY 0.00262 0.00177 0.03389 -0.00604 -0.00162 59 4XZ 0.00070 0.00675 -0.02798 -0.02523 0.00103 60 4YZ 0.02861 0.01117 0.00733 0.00349 0.00577 61 5 C 1S -0.07879 0.02059 0.00000 0.00000 0.00000 62 2S -0.26722 -0.28657 0.00000 -0.05546 0.00000 63 2PX 0.04092 0.11230 0.00000 -0.41399 0.00000 64 2PY -0.56114 -0.08333 0.00000 -0.06815 0.00000 65 2PZ 0.00000 0.00000 -0.11812 0.00000 0.04363 66 3S 0.44069 1.10372 0.00000 0.52444 0.00000 67 3PX -0.11121 -0.09209 0.00000 0.28661 0.00000 68 3PY -0.36409 -0.38843 0.00000 -0.26674 0.00000 69 3PZ 0.00000 0.00000 -0.22095 0.00000 -0.59979 70 4XX 0.06277 -0.02359 0.00000 -0.00649 0.00000 71 4YY -0.09556 -0.02791 0.00000 0.00915 0.00000 72 4ZZ -0.13031 0.05161 0.00000 0.00940 0.00000 73 4XY -0.00090 -0.00313 0.00000 0.02150 0.00000 74 4XZ 0.00000 0.00000 0.03089 0.00000 -0.00277 75 4YZ 0.00000 0.00000 -0.00666 0.00000 -0.03052 76 6 C 1S 0.04892 -0.00240 -0.00430 0.00688 0.03057 77 2S -0.35267 -0.22404 -0.01605 -0.07374 -0.15960 78 2PX -0.01384 0.09494 0.52386 -0.33011 -0.01127 79 2PY -0.22480 0.25861 0.03288 0.07185 0.48241 80 2PZ 0.34484 -0.19470 -0.04374 -0.02341 -0.10634 81 3S -0.35608 -0.54825 -0.08278 -0.41260 -0.12416 82 3PX 0.03952 -0.11237 -0.52630 0.40543 0.00623 83 3PY 0.72001 0.07259 0.32810 0.15993 0.14759 84 3PZ 0.28135 0.78994 -0.15459 0.37810 -0.09312 85 4XX -0.02199 0.02740 0.00495 0.00523 -0.01606 86 4YY -0.01925 -0.03591 -0.00727 -0.01457 0.03653 87 4ZZ 0.02246 -0.06077 -0.00973 -0.01073 -0.01235 88 4XY 0.00262 0.00177 -0.03389 -0.00604 0.00162 89 4XZ -0.00070 -0.00675 -0.02798 0.02523 0.00103 90 4YZ -0.02861 -0.01117 0.00733 -0.00349 0.00577 91 7 H 1S 0.00538 -0.24787 -0.01329 -0.05901 0.08100 92 2S -0.38395 -0.23694 0.00202 -0.17490 -0.05031 93 8 N 1S -0.01130 -0.01000 0.00000 0.00605 0.00000 94 2S -0.13958 0.02531 0.00000 -0.06228 0.00000 95 2PX 0.01164 0.10921 0.00000 -0.29583 0.00000 96 2PY 0.26807 0.01703 0.00000 -0.08225 0.00000 97 2PZ 0.00000 0.00000 0.06156 0.00000 0.01245 98 3S 0.44059 0.06625 0.00000 0.05003 0.00000 99 3PX 0.02996 -0.07167 0.00000 0.25462 0.00000 100 3PY -0.70089 -0.18707 0.00000 -0.03230 0.00000 101 3PZ 0.00000 0.00000 -0.00690 0.00000 0.02448 102 4XX -0.00039 0.00743 0.00000 -0.01283 0.00000 103 4YY -0.10148 -0.02894 0.00000 -0.03723 0.00000 104 4ZZ 0.02262 0.02500 0.00000 0.00304 0.00000 105 4XY -0.00424 -0.00302 0.00000 0.00684 0.00000 106 4XZ 0.00000 0.00000 -0.01360 0.00000 -0.02385 107 4YZ 0.00000 0.00000 0.00272 0.00000 0.05555 108 9 H 1S 0.10393 0.02780 -0.00968 0.06309 -0.16966 109 2S -0.06940 0.00215 0.07828 0.04166 0.13183 110 10 H 1S 0.10393 0.02780 0.00968 0.06309 0.16966 111 2S -0.06940 0.00215 -0.07828 0.04166 -0.13183 112 11 H 1S 0.00538 -0.24787 0.01329 -0.05901 -0.08100 113 2S -0.38395 -0.23694 -0.00202 -0.17490 0.05031 114 12 H 1S -0.10592 -0.36157 -0.00083 -0.12092 0.27634 115 2S 0.31958 0.31779 0.00653 0.18837 -0.02251 116 13 H 1S -0.16664 -0.02739 0.00000 0.00225 0.00000 117 2S -0.29400 -0.31893 0.00000 -0.17925 0.00000 118 14 H 1S -0.10592 -0.36157 0.00083 -0.12092 -0.27634 119 2S 0.31958 0.31779 -0.00653 0.18837 0.02251 51 52 53 54 55 V V V V V Eigenvalues -- 0.62755 0.63844 0.67143 0.68026 0.71047 1 1 C 1S -0.00594 -0.01452 0.00270 -0.00815 -0.02216 2 2S -0.34277 -0.34080 0.00482 0.02492 0.17336 3 2PX 0.00280 -0.01882 -0.55577 0.34361 -0.14951 4 2PY 0.39249 -0.33669 0.02458 0.01456 0.10171 5 2PZ 0.28905 -0.10644 0.02849 0.00715 0.02658 6 3S 0.27287 0.33783 -0.01120 0.11614 -0.51436 7 3PX 0.00191 0.01972 0.90333 -0.61735 0.25893 8 3PY -0.54959 -0.39899 0.17975 0.07334 -0.20636 9 3PZ -0.14601 -0.23969 0.05019 -0.14860 -0.24195 10 4XX 0.02089 0.02473 -0.00333 0.00284 0.01590 11 4YY -0.06511 -0.02730 0.00483 -0.00232 -0.02031 12 4ZZ -0.03184 -0.07880 0.00565 0.00024 0.01069 13 4XY 0.00033 -0.00055 0.00509 0.01838 -0.00640 14 4XZ -0.00099 0.00096 0.01824 0.00930 0.00605 15 4YZ 0.01980 -0.00237 -0.00158 0.00796 0.02158 16 2 C 1S -0.07028 0.00000 0.00000 0.00391 0.00762 17 2S -0.46139 0.00000 0.00000 0.01109 0.07539 18 2PX 0.01247 0.00000 0.00000 -0.67333 0.14426 19 2PY 0.04495 0.00000 0.00000 0.00976 0.01086 20 2PZ 0.00000 -0.32211 0.04785 0.00000 0.00000 21 3S 0.57048 0.00000 0.00000 -0.19891 -0.36998 22 3PX -0.01653 0.00000 0.00000 1.13940 -0.30437 23 3PY 0.08420 0.00000 0.00000 -0.18340 -0.18725 24 3PZ 0.00000 -0.47948 0.18132 0.00000 0.00000 25 4XX 0.07591 0.00000 0.00000 0.00049 -0.00173 26 4YY -0.11882 0.00000 0.00000 -0.00244 0.00852 27 4ZZ -0.12817 0.00000 0.00000 -0.00028 -0.00117 28 4XY 0.00062 0.00000 0.00000 -0.01592 -0.00412 29 4XZ 0.00000 -0.00126 -0.02719 0.00000 0.00000 30 4YZ 0.00000 0.02379 -0.00686 0.00000 0.00000 31 3 C 1S -0.00594 0.01452 -0.00270 -0.00815 -0.02216 32 2S -0.34277 0.34080 -0.00482 0.02492 0.17336 33 2PX 0.00280 0.01882 0.55577 0.34361 -0.14951 34 2PY 0.39249 0.33669 -0.02458 0.01456 0.10171 35 2PZ -0.28905 -0.10644 0.02849 -0.00715 -0.02658 36 3S 0.27287 -0.33783 0.01120 0.11614 -0.51436 37 3PX 0.00191 -0.01972 -0.90333 -0.61735 0.25893 38 3PY -0.54959 0.39899 -0.17975 0.07334 -0.20636 39 3PZ 0.14601 -0.23969 0.05019 0.14860 0.24195 40 4XX 0.02089 -0.02473 0.00333 0.00284 0.01590 41 4YY -0.06511 0.02730 -0.00483 -0.00232 -0.02031 42 4ZZ -0.03184 0.07880 -0.00565 0.00024 0.01069 43 4XY 0.00033 0.00055 -0.00509 0.01838 -0.00640 44 4XZ 0.00099 0.00096 0.01824 -0.00930 -0.00605 45 4YZ -0.01980 -0.00237 -0.00158 -0.00796 -0.02158 46 4 C 1S 0.01795 0.05138 0.00123 0.00641 0.01374 47 2S 0.09942 0.35944 -0.00700 0.00004 0.03442 48 2PX 0.00141 0.00855 -0.51934 0.23092 -0.00348 49 2PY 0.20665 0.05981 -0.00121 0.02014 0.17812 50 2PZ 0.14388 0.00689 -0.02747 -0.02851 -0.04958 51 3S -0.01888 -0.29238 0.24792 -0.05541 0.43829 52 3PX -0.01445 -0.00945 0.86282 -0.31740 0.05785 53 3PY -0.19416 0.68693 -0.11229 -0.01229 -0.75714 54 3PZ -0.20657 0.42191 -0.00290 0.03208 0.49294 55 4XX -0.01675 -0.05678 -0.00375 -0.00515 -0.01536 56 4YY 0.06132 0.09456 0.00377 -0.00200 0.01379 57 4ZZ 0.00131 0.10060 0.00733 0.01066 0.02857 58 4XY -0.00141 -0.00037 -0.00626 -0.01527 0.01172 59 4XZ -0.00166 0.00030 -0.01543 0.00537 0.00795 60 4YZ 0.00455 0.00312 0.01112 0.00029 -0.00646 61 5 C 1S 0.02616 0.00000 0.00000 0.00289 0.02480 62 2S 0.34687 0.00000 0.00000 -0.01937 -0.29273 63 2PX -0.03741 0.00000 0.00000 -0.41707 0.34798 64 2PY 0.10165 0.00000 0.00000 -0.12973 -0.52309 65 2PZ 0.00000 -0.46020 -0.10943 0.00000 0.00000 66 3S -0.30294 0.00000 0.00000 0.28497 1.25892 67 3PX 0.06078 0.00000 0.00000 0.66807 -0.49910 68 3PY -0.25854 0.00000 0.00000 0.41919 2.43932 69 3PZ 0.00000 1.49717 0.22516 0.00000 0.00000 70 4XX -0.02831 0.00000 0.00000 -0.00691 -0.03171 71 4YY 0.05406 0.00000 0.00000 0.03838 0.10264 72 4ZZ 0.07965 0.00000 0.00000 -0.01189 -0.04196 73 4XY 0.00470 0.00000 0.00000 -0.01961 -0.03433 74 4XZ 0.00000 0.00149 0.02029 0.00000 0.00000 75 4YZ 0.00000 0.00079 -0.00073 0.00000 0.00000 76 6 C 1S 0.01795 -0.05138 -0.00123 0.00641 0.01374 77 2S 0.09942 -0.35944 0.00700 0.00004 0.03442 78 2PX 0.00141 -0.00855 0.51934 0.23092 -0.00348 79 2PY 0.20665 -0.05981 0.00121 0.02014 0.17812 80 2PZ -0.14388 0.00689 -0.02747 0.02851 0.04958 81 3S -0.01888 0.29238 -0.24792 -0.05541 0.43829 82 3PX -0.01445 0.00945 -0.86282 -0.31740 0.05785 83 3PY -0.19416 -0.68693 0.11229 -0.01229 -0.75714 84 3PZ 0.20657 0.42191 -0.00290 -0.03208 -0.49294 85 4XX -0.01675 0.05678 0.00375 -0.00515 -0.01536 86 4YY 0.06132 -0.09456 -0.00377 -0.00200 0.01379 87 4ZZ 0.00131 -0.10060 -0.00733 0.01066 0.02857 88 4XY -0.00141 0.00037 0.00626 -0.01527 0.01172 89 4XZ 0.00166 0.00030 -0.01543 -0.00537 -0.00795 90 4YZ -0.00455 0.00312 0.01112 -0.00029 0.00646 91 7 H 1S 0.06443 -0.35132 0.00641 0.01431 0.05909 92 2S 0.01495 0.01497 0.00181 -0.00187 0.31578 93 8 N 1S -0.00215 0.00000 0.00000 0.00315 -0.02253 94 2S 0.07079 0.00000 0.00000 -0.03119 0.12168 95 2PX 0.03767 0.00000 0.00000 -0.37325 -0.40627 96 2PY -0.10138 0.00000 0.00000 -0.16213 -0.42324 97 2PZ 0.00000 -0.00293 0.12448 0.00000 0.00000 98 3S 0.08311 0.00000 0.00000 -0.25746 -1.37703 99 3PX -0.04167 0.00000 0.00000 0.26616 0.38861 100 3PY 0.03196 0.00000 0.00000 0.34493 1.49859 101 3PZ 0.00000 -0.13060 -0.19864 0.00000 0.00000 102 4XX -0.01126 0.00000 0.00000 0.00353 0.10111 103 4YY 0.04241 0.00000 0.00000 -0.04462 -0.10349 104 4ZZ -0.00048 0.00000 0.00000 -0.00949 -0.06565 105 4XY -0.00067 0.00000 0.00000 0.02364 0.03375 106 4XZ 0.00000 0.02558 -0.02897 0.00000 0.00000 107 4YZ 0.00000 -0.03820 -0.00420 0.00000 0.00000 108 9 H 1S -0.01201 0.16020 -0.01329 -0.01846 -0.38294 109 2S 0.06955 -0.11031 0.01599 -0.00867 -0.08094 110 10 H 1S -0.01201 -0.16020 0.01329 -0.01846 -0.38294 111 2S 0.06955 0.11031 -0.01599 -0.00867 -0.08094 112 11 H 1S 0.06443 0.35132 -0.00641 0.01431 0.05909 113 2S 0.01495 -0.01497 -0.00181 -0.00187 0.31578 114 12 H 1S -0.16391 0.17857 -0.02325 -0.02347 -0.05074 115 2S -0.12344 0.02353 -0.00702 0.10792 0.22670 116 13 H 1S -0.44074 0.00000 0.00000 0.00597 0.04884 117 2S 0.05742 0.00000 0.00000 -0.07465 -0.12152 118 14 H 1S -0.16391 -0.17857 0.02325 -0.02347 -0.05074 119 2S -0.12344 -0.02353 0.00702 0.10792 0.22670 56 57 58 59 60 V V V V V Eigenvalues -- 0.76579 0.80294 0.84271 0.84286 0.85813 1 1 C 1S -0.00045 0.00026 0.02844 0.01384 0.00101 2 2S 0.05044 0.16968 -0.02746 -0.03614 0.07113 3 2PX 0.39271 -0.00093 0.00863 -0.01183 0.00422 4 2PY 0.03909 0.14397 0.27688 0.28091 0.02315 5 2PZ -0.00464 -0.02906 -0.43328 -0.50689 -0.09717 6 3S -0.44158 -1.61563 -0.90892 -2.66228 -0.22933 7 3PX -1.06871 0.22147 -0.02174 -0.01356 0.02458 8 3PY -0.25613 -1.00141 -1.17277 -1.74466 0.22693 9 3PZ 0.08711 0.37047 1.71988 2.87940 0.69531 10 4XX 0.00391 0.01170 -0.02224 0.01123 0.00586 11 4YY -0.00922 -0.03335 -0.05600 -0.04660 0.05081 12 4ZZ 0.00538 0.02208 0.05115 -0.04277 -0.06073 13 4XY 0.00173 0.00225 0.00148 -0.00064 -0.00033 14 4XZ -0.00100 -0.02473 -0.00001 0.00741 -0.00517 15 4YZ -0.00160 -0.00039 -0.02723 -0.03736 -0.01450 16 2 C 1S -0.00021 0.00405 0.00000 -0.01098 -0.04110 17 2S 0.01977 0.09641 0.00000 -0.11389 0.26204 18 2PX -0.37133 0.10918 0.00000 -0.01583 0.01267 19 2PY -0.01799 -0.03930 0.00000 -0.60316 -0.72301 20 2PZ 0.00000 0.00000 0.04046 0.00000 0.00000 21 3S 0.05160 0.13794 0.00000 2.76524 0.37733 22 3PX 1.02847 -0.28596 0.00000 0.03824 -0.03446 23 3PY 0.18199 0.60433 0.00000 3.56761 2.40408 24 3PZ 0.00000 0.00000 0.18870 0.00000 0.00000 25 4XX -0.00224 -0.01258 0.00000 -0.02204 0.05306 26 4YY 0.01052 0.05201 0.00000 0.04897 -0.10767 27 4ZZ -0.00136 -0.00787 0.00000 0.03713 0.10499 28 4XY 0.00132 0.02096 0.00000 -0.00633 0.00438 29 4XZ 0.00000 0.00000 -0.00100 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.06290 0.00000 0.00000 31 3 C 1S -0.00045 0.00026 -0.02844 0.01384 0.00101 32 2S 0.05044 0.16968 0.02746 -0.03614 0.07113 33 2PX 0.39271 -0.00093 -0.00863 -0.01183 0.00422 34 2PY 0.03909 0.14397 -0.27688 0.28091 0.02315 35 2PZ 0.00464 0.02906 -0.43328 0.50689 0.09717 36 3S -0.44158 -1.61563 0.90892 -2.66228 -0.22933 37 3PX -1.06871 0.22147 0.02174 -0.01356 0.02458 38 3PY -0.25613 -1.00141 1.17277 -1.74466 0.22693 39 3PZ -0.08711 -0.37047 1.71988 -2.87940 -0.69531 40 4XX 0.00391 0.01170 0.02224 0.01123 0.00586 41 4YY -0.00922 -0.03335 0.05600 -0.04660 0.05081 42 4ZZ 0.00538 0.02208 -0.05115 -0.04277 -0.06073 43 4XY 0.00173 0.00225 -0.00148 -0.00064 -0.00033 44 4XZ 0.00100 0.02473 -0.00001 -0.00741 0.00517 45 4YZ 0.00160 0.00039 -0.02723 0.03736 0.01450 46 4 C 1S -0.00046 -0.00458 0.02744 -0.00477 0.02186 47 2S 0.01818 -0.00730 -0.13983 0.08673 -0.19477 48 2PX -0.43350 0.10149 0.01420 0.00204 0.00614 49 2PY 0.07367 0.24037 -0.32578 0.26054 -0.27701 50 2PZ 0.00314 -0.10645 0.43994 -0.34632 0.34589 51 3S 0.29669 1.36205 -0.24732 2.17107 -0.20161 52 3PX 1.12633 -0.60992 -0.02750 0.08481 -0.08298 53 3PY -0.42280 -1.54327 1.47702 -1.63743 1.00507 54 3PZ 0.18272 0.99579 -1.63508 2.20004 -1.09022 55 4XX -0.00132 -0.00112 -0.02619 -0.01968 -0.03216 56 4YY 0.01211 0.03216 -0.05700 0.06452 -0.01101 57 4ZZ 0.00064 -0.00354 0.03895 0.02980 0.00637 58 4XY -0.00425 -0.01836 0.00243 0.00491 -0.00254 59 4XZ -0.00597 0.02991 0.00154 -0.01123 0.00980 60 4YZ -0.00356 0.00071 -0.00706 -0.00885 -0.07076 61 5 C 1S 0.00541 0.00654 0.00000 -0.00584 -0.00643 62 2S -0.12375 -0.36347 0.00000 0.25625 -0.28855 63 2PX 0.43022 -0.54928 0.00000 0.09644 -0.07320 64 2PY -0.09097 -0.30269 0.00000 -0.09955 0.01692 65 2PZ 0.00000 0.00000 -0.12620 0.00000 0.00000 66 3S 0.27915 0.71239 0.00000 -2.41995 1.04807 67 3PX -1.08985 1.50354 0.00000 -0.29454 0.23024 68 3PY 0.59805 2.54431 0.00000 1.89733 -1.12557 69 3PZ 0.00000 0.00000 0.50867 0.00000 0.00000 70 4XX -0.00381 0.00219 0.00000 0.02700 -0.01398 71 4YY -0.00676 -0.01389 0.00000 -0.06193 0.04115 72 4ZZ -0.00331 -0.02420 0.00000 0.01840 -0.04157 73 4XY 0.02677 -0.01183 0.00000 0.01177 -0.01422 74 4XZ 0.00000 0.00000 -0.00219 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.06580 0.00000 0.00000 76 6 C 1S -0.00046 -0.00458 -0.02744 -0.00477 0.02186 77 2S 0.01818 -0.00730 0.13983 0.08673 -0.19477 78 2PX -0.43350 0.10149 -0.01420 0.00204 0.00614 79 2PY 0.07367 0.24037 0.32578 0.26054 -0.27701 80 2PZ -0.00314 0.10645 0.43994 0.34632 -0.34589 81 3S 0.29669 1.36205 0.24732 2.17107 -0.20161 82 3PX 1.12633 -0.60992 0.02750 0.08481 -0.08298 83 3PY -0.42280 -1.54327 -1.47702 -1.63743 1.00507 84 3PZ -0.18272 -0.99579 -1.63508 -2.20004 1.09022 85 4XX -0.00132 -0.00112 0.02619 -0.01968 -0.03216 86 4YY 0.01211 0.03216 0.05700 0.06452 -0.01101 87 4ZZ 0.00064 -0.00354 -0.03895 0.02980 0.00637 88 4XY -0.00425 -0.01836 -0.00243 0.00491 -0.00254 89 4XZ 0.00597 -0.02991 0.00154 0.01123 -0.00980 90 4YZ 0.00356 -0.00071 -0.00706 0.00885 0.07076 91 7 H 1S 0.01280 -0.02406 -0.28260 -0.04247 0.28622 92 2S 0.16208 0.78336 1.48019 1.21368 -1.17510 93 8 N 1S -0.01381 -0.01799 0.00000 0.01248 -0.01421 94 2S 0.07218 0.16396 0.00000 -0.03606 -0.10956 95 2PX 0.31528 0.58524 0.00000 -0.13301 0.07030 96 2PY 0.01449 -0.08505 0.00000 0.05826 -0.02732 97 2PZ 0.00000 0.00000 0.23356 0.00000 0.00000 98 3S -0.30089 -1.37972 0.00000 -0.60259 0.68372 99 3PX -0.22913 -1.13883 0.00000 0.35304 -0.24853 100 3PY 0.20980 0.97569 0.00000 -0.14627 0.05715 101 3PZ 0.00000 0.00000 -0.37340 0.00000 0.00000 102 4XX 0.04479 0.12390 0.00000 -0.01510 0.00476 103 4YY -0.00159 -0.04276 0.00000 -0.02320 -0.02495 104 4ZZ -0.02554 -0.04142 0.00000 0.02833 -0.05499 105 4XY -0.01272 -0.01020 0.00000 -0.00673 0.00766 106 4XZ 0.00000 0.00000 0.01004 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.00439 0.00000 0.00000 108 9 H 1S -0.14783 -0.22198 0.07578 0.18807 -0.16452 109 2S -0.00426 -0.20208 -0.24543 0.01663 -0.02495 110 10 H 1S -0.14783 -0.22198 -0.07578 0.18807 -0.16452 111 2S -0.00426 -0.20208 0.24543 0.01663 -0.02495 112 11 H 1S 0.01280 -0.02406 0.28260 -0.04247 0.28622 113 2S 0.16208 0.78336 -1.48019 1.21368 -1.17510 114 12 H 1S 0.01139 0.05091 -0.32982 0.19973 0.00795 115 2S -0.05803 -0.24524 1.40934 -1.66056 -0.20004 116 13 H 1S 0.01806 0.09764 0.00000 -0.10643 -0.52048 117 2S 0.05515 0.13736 0.00000 1.60632 1.99518 118 14 H 1S 0.01139 0.05091 0.32982 0.19973 0.00795 119 2S -0.05803 -0.24524 -1.40934 -1.66056 -0.20004 61 62 63 64 65 V V V V V Eigenvalues -- 0.86746 0.89014 0.90571 0.93230 0.94922 1 1 C 1S 0.02355 -0.00275 0.00191 0.00345 0.00615 2 2S -0.34747 0.00308 0.21520 -0.42630 0.48672 3 2PX -0.00889 0.02392 -0.00739 0.00020 -0.01495 4 2PY 0.11268 -0.00617 0.12068 0.23754 -0.49161 5 2PZ -0.48652 0.05733 0.13804 -0.40059 -0.21479 6 3S 0.52128 -0.24551 -1.08834 1.27937 -1.94206 7 3PX 0.02481 -0.07654 -0.01577 0.00867 0.04743 8 3PY 0.15803 0.36612 -0.85218 -0.33442 3.40101 9 3PZ 1.49916 -0.21676 -0.59340 0.45120 1.93275 10 4XX -0.04624 -0.00064 0.00179 -0.04712 0.00182 11 4YY -0.02747 -0.00359 -0.01400 -0.03946 0.06407 12 4ZZ 0.02777 0.01415 0.04060 0.02757 -0.00521 13 4XY -0.00199 0.00725 0.00176 -0.00057 -0.00535 14 4XZ -0.00035 0.00082 0.00545 -0.00145 -0.00100 15 4YZ -0.09743 -0.03066 -0.00662 -0.07232 -0.06628 16 2 C 1S 0.00000 0.00000 -0.00003 0.00377 0.00000 17 2S 0.00000 0.00000 0.28719 -0.47101 0.00000 18 2PX 0.00000 0.00000 -0.01045 0.00438 0.00000 19 2PY 0.00000 0.00000 0.00773 0.48288 0.00000 20 2PZ -0.14101 -0.03328 0.00000 0.00000 -0.65387 21 3S 0.00000 0.00000 -1.22928 0.84739 0.00000 22 3PX 0.00000 0.00000 0.02915 -0.01344 0.00000 23 3PY 0.00000 0.00000 0.00599 -0.88862 0.00000 24 3PZ 1.05284 0.45904 0.00000 0.00000 4.68519 25 4XX 0.00000 0.00000 0.00214 -0.04374 0.00000 26 4YY 0.00000 0.00000 0.04255 0.06310 0.00000 27 4ZZ 0.00000 0.00000 -0.00889 -0.09185 0.00000 28 4XY 0.00000 0.00000 -0.00469 0.00149 0.00000 29 4XZ 0.00191 -0.00675 0.00000 0.00000 0.00525 30 4YZ 0.04849 -0.01048 0.00000 0.00000 0.10573 31 3 C 1S -0.02355 0.00275 0.00191 0.00345 -0.00615 32 2S 0.34747 -0.00308 0.21520 -0.42630 -0.48672 33 2PX 0.00889 -0.02392 -0.00739 0.00020 0.01495 34 2PY -0.11268 0.00617 0.12068 0.23754 0.49161 35 2PZ -0.48652 0.05733 -0.13804 0.40059 -0.21479 36 3S -0.52128 0.24551 -1.08834 1.27937 1.94206 37 3PX -0.02481 0.07654 -0.01577 0.00867 -0.04743 38 3PY -0.15803 -0.36612 -0.85218 -0.33442 -3.40101 39 3PZ 1.49916 -0.21676 0.59340 -0.45120 1.93275 40 4XX 0.04624 0.00064 0.00179 -0.04712 -0.00182 41 4YY 0.02747 0.00359 -0.01400 -0.03946 -0.06407 42 4ZZ -0.02777 -0.01415 0.04060 0.02757 0.00521 43 4XY 0.00199 -0.00725 0.00176 -0.00057 0.00535 44 4XZ -0.00035 0.00082 -0.00545 0.00145 -0.00100 45 4YZ -0.09743 -0.03066 0.00662 0.07232 -0.06628 46 4 C 1S -0.01571 -0.01243 -0.00358 -0.00121 -0.00294 47 2S 0.35878 -0.08158 -0.17428 -0.24660 -0.57650 48 2PX -0.02249 0.07249 0.00230 0.00171 -0.04194 49 2PY 0.25271 -0.06043 0.12835 -0.17712 0.07355 50 2PZ -0.30113 -0.24137 0.17540 0.32551 0.15255 51 3S -1.11099 1.01481 1.03546 0.18039 1.57730 52 3PX 0.04252 -0.14327 0.06417 -0.02022 0.08354 53 3PY -0.94156 0.28694 -1.16801 0.38021 -1.82051 54 3PZ 0.31479 0.90606 -0.23698 -0.91557 -1.43551 55 4XX 0.04867 0.01440 -0.00310 -0.02159 0.00593 56 4YY 0.03558 0.02254 0.00419 -0.01986 -0.00509 57 4ZZ -0.04888 -0.04616 -0.03311 -0.01131 -0.09341 58 4XY -0.00300 0.01088 0.00083 0.00009 -0.00605 59 4XZ -0.00262 0.00791 -0.01642 0.00398 -0.00732 60 4YZ 0.06967 0.06464 -0.01066 -0.04080 0.00631 61 5 C 1S 0.00000 0.00000 -0.00674 -0.01444 0.00000 62 2S 0.00000 0.00000 -0.50103 -0.17665 0.00000 63 2PX 0.00000 0.00000 0.08945 -0.01597 0.00000 64 2PY 0.00000 0.00000 -0.06839 -0.05817 0.00000 65 2PZ 0.12981 -0.17129 0.00000 0.00000 0.11910 66 3S 0.00000 0.00000 2.26197 0.87233 0.00000 67 3PX 0.00000 0.00000 -0.17841 0.04637 0.00000 68 3PY 0.00000 0.00000 1.52855 -0.96105 0.00000 69 3PZ -1.03319 1.43249 0.00000 0.00000 -2.18346 70 4XX 0.00000 0.00000 -0.00913 -0.00196 0.00000 71 4YY 0.00000 0.00000 0.00018 -0.01519 0.00000 72 4ZZ 0.00000 0.00000 -0.01049 -0.00772 0.00000 73 4XY 0.00000 0.00000 0.05143 -0.00912 0.00000 74 4XZ 0.00594 -0.00861 0.00000 0.00000 0.01997 75 4YZ -0.01137 -0.00040 0.00000 0.00000 -0.00304 76 6 C 1S 0.01571 0.01243 -0.00358 -0.00121 0.00294 77 2S -0.35878 0.08158 -0.17428 -0.24660 0.57650 78 2PX 0.02249 -0.07249 0.00230 0.00171 0.04194 79 2PY -0.25271 0.06043 0.12835 -0.17712 -0.07355 80 2PZ -0.30113 -0.24137 -0.17540 -0.32551 0.15255 81 3S 1.11099 -1.01481 1.03546 0.18039 -1.57730 82 3PX -0.04252 0.14327 0.06417 -0.02022 -0.08354 83 3PY 0.94156 -0.28694 -1.16801 0.38021 1.82051 84 3PZ 0.31479 0.90606 0.23698 0.91557 -1.43551 85 4XX -0.04867 -0.01440 -0.00310 -0.02159 -0.00593 86 4YY -0.03558 -0.02254 0.00419 -0.01986 0.00509 87 4ZZ 0.04888 0.04616 -0.03311 -0.01131 0.09341 88 4XY 0.00300 -0.01088 0.00083 0.00009 0.00605 89 4XZ -0.00262 0.00791 0.01642 -0.00398 -0.00732 90 4YZ 0.06967 0.06464 0.01066 0.04080 0.00631 91 7 H 1S 0.27897 0.26787 0.08069 0.19480 0.00873 92 2S -1.02852 -0.62394 0.10130 -0.85417 0.40039 93 8 N 1S 0.00000 0.00000 0.04251 -0.01509 0.00000 94 2S 0.00000 0.00000 -0.55614 -0.13621 0.00000 95 2PX 0.00000 0.00000 0.19349 -0.00853 0.00000 96 2PY 0.00000 0.00000 -0.50906 -0.01558 0.00000 97 2PZ -0.25960 0.83320 0.00000 0.00000 -0.13187 98 3S 0.00000 0.00000 -0.03972 0.67787 0.00000 99 3PX 0.00000 0.00000 -0.11794 -0.05806 0.00000 100 3PY 0.00000 0.00000 1.28820 -0.15578 0.00000 101 3PZ 0.56319 -1.42163 0.00000 0.00000 0.79429 102 4XX 0.00000 0.00000 -0.11632 0.00027 0.00000 103 4YY 0.00000 0.00000 -0.17609 -0.03935 0.00000 104 4ZZ 0.00000 0.00000 0.04394 -0.04736 0.00000 105 4XY 0.00000 0.00000 -0.06343 0.00618 0.00000 106 4XZ 0.00916 0.08484 0.00000 0.00000 0.06677 107 4YZ -0.02084 -0.11395 0.00000 0.00000 -0.00647 108 9 H 1S 0.00546 0.49781 0.61032 -0.09006 0.15698 109 2S 0.20203 -1.29308 -0.97373 0.02807 0.21615 110 10 H 1S -0.00546 -0.49781 0.61032 -0.09006 -0.15698 111 2S -0.20203 1.29308 -0.97373 0.02807 -0.21615 112 11 H 1S -0.27897 -0.26787 0.08069 0.19480 -0.00873 113 2S 1.02852 0.62394 0.10130 -0.85417 -0.40039 114 12 H 1S -0.33932 -0.02468 0.03610 0.33476 0.00684 115 2S 1.28936 -0.14884 0.16797 -1.01568 -0.24405 116 13 H 1S 0.00000 0.00000 0.04656 0.31838 0.00000 117 2S 0.00000 0.00000 0.08419 -1.12192 0.00000 118 14 H 1S 0.33932 0.02468 0.03610 0.33476 -0.00684 119 2S -1.28936 0.14884 0.16797 -1.01568 0.24405 66 67 68 69 70 V V V V V Eigenvalues -- 0.97957 0.98742 1.03000 1.04517 1.11450 1 1 C 1S -0.00914 0.02568 0.01150 0.00251 0.01228 2 2S -0.28571 0.86310 0.11527 -0.02700 0.58508 3 2PX 0.00763 0.01804 -0.00440 0.02238 -0.00216 4 2PY -0.25039 0.09773 -0.30098 -0.21021 0.05386 5 2PZ -0.21316 0.00222 0.09870 0.00078 -0.19621 6 3S 1.25618 -3.10531 -1.50679 -0.26439 -0.72135 7 3PX 0.00942 -0.05660 0.02967 -0.07612 -0.01129 8 3PY 1.80852 -1.30108 0.56361 2.25786 1.21780 9 3PZ 1.40778 -0.80727 -0.00633 0.73659 1.00433 10 4XX 0.01428 -0.02872 0.01265 0.00775 -0.02151 11 4YY 0.03203 0.05123 0.02420 0.01679 0.05603 12 4ZZ -0.08925 0.10954 -0.02766 -0.01645 0.03947 13 4XY 0.00030 0.00928 -0.00391 0.01972 0.00290 14 4XZ -0.00755 0.00164 -0.00023 0.00539 0.00658 15 4YZ 0.02411 -0.07018 -0.06356 -0.02877 -0.00332 16 2 C 1S -0.01564 0.00000 -0.02610 0.00000 -0.02744 17 2S -0.66094 0.00000 -0.92488 0.00000 -0.58173 18 2PX 0.00727 0.00000 0.00395 0.00000 -0.00340 19 2PY 0.06120 0.00000 -0.09353 0.00000 0.33352 20 2PZ 0.00000 -0.20055 0.00000 -0.20574 0.00000 21 3S 3.41747 0.00000 2.62567 0.00000 3.84414 22 3PX -0.02102 0.00000 -0.02388 0.00000 0.01650 23 3PY 0.05764 0.00000 0.49499 0.00000 -1.20163 24 3PZ 0.00000 0.02797 0.00000 2.50902 0.00000 25 4XX 0.01318 0.00000 0.01303 0.00000 -0.02179 26 4YY -0.12405 0.00000 -0.09320 0.00000 -0.13715 27 4ZZ 0.02049 0.00000 -0.04017 0.00000 0.07955 28 4XY 0.00611 0.00000 0.00093 0.00000 -0.00649 29 4XZ 0.00000 -0.00838 0.00000 -0.01864 0.00000 30 4YZ 0.00000 0.04037 0.00000 0.01534 0.00000 31 3 C 1S -0.00914 -0.02568 0.01150 -0.00251 0.01228 32 2S -0.28571 -0.86310 0.11527 0.02700 0.58508 33 2PX 0.00763 -0.01804 -0.00440 -0.02238 -0.00216 34 2PY -0.25039 -0.09773 -0.30098 0.21021 0.05386 35 2PZ 0.21316 0.00222 -0.09870 0.00078 0.19621 36 3S 1.25618 3.10531 -1.50679 0.26439 -0.72135 37 3PX 0.00942 0.05660 0.02967 0.07612 -0.01129 38 3PY 1.80852 1.30108 0.56361 -2.25786 1.21780 39 3PZ -1.40778 -0.80727 0.00633 0.73659 -1.00433 40 4XX 0.01428 0.02872 0.01265 -0.00775 -0.02151 41 4YY 0.03203 -0.05123 0.02420 -0.01679 0.05603 42 4ZZ -0.08925 -0.10954 -0.02766 0.01645 0.03947 43 4XY 0.00030 -0.00928 -0.00391 -0.01972 0.00290 44 4XZ 0.00755 0.00164 0.00023 0.00539 -0.00658 45 4YZ -0.02411 -0.07018 0.06356 -0.02877 0.00332 46 4 C 1S 0.00218 -0.01309 0.01302 0.00523 0.01580 47 2S 0.27064 -0.07245 0.69221 0.41802 0.14448 48 2PX -0.00174 0.04914 0.01015 0.06508 0.00297 49 2PY -0.29946 -0.11132 0.04769 0.30997 0.14340 50 2PZ -0.29381 -0.27386 0.15455 0.24397 -0.12397 51 3S -1.05092 1.83453 -1.35160 0.27708 -2.15861 52 3PX -0.06769 -0.10048 -0.04312 -0.14020 0.03079 53 3PY 1.77623 2.86899 -0.96933 -1.84979 0.31500 54 3PZ 1.89257 2.57516 -0.27313 -1.07317 0.12335 55 4XX 0.00837 0.01671 -0.02698 -0.03213 0.02347 56 4YY -0.03762 -0.05869 0.04784 0.07645 0.02676 57 4ZZ 0.06474 0.05474 0.08758 0.03380 -0.04295 58 4XY -0.00495 0.01029 0.00438 0.02130 -0.00083 59 4XZ 0.01600 0.01172 0.00904 0.02264 -0.02422 60 4YZ 0.00131 0.07998 -0.03510 -0.00482 -0.07733 61 5 C 1S 0.02264 0.00000 -0.01335 0.00000 -0.03726 62 2S 0.51592 0.00000 -0.36252 0.00000 -0.95616 63 2PX -0.01258 0.00000 -0.00412 0.00000 -0.00244 64 2PY -0.15688 0.00000 -0.11528 0.00000 0.34175 65 2PZ 0.00000 -0.65639 0.00000 0.24750 0.00000 66 3S -2.93977 0.00000 1.98182 0.00000 2.32959 67 3PX 0.22900 0.00000 0.03276 0.00000 -0.07157 68 3PY 1.50105 0.00000 0.93359 0.00000 -1.67229 69 3PZ 0.00000 5.86097 0.00000 -0.97236 0.00000 70 4XX -0.00685 0.00000 -0.03180 0.00000 0.05708 71 4YY 0.14619 0.00000 -0.07349 0.00000 -0.07097 72 4ZZ -0.05441 0.00000 0.07083 0.00000 -0.09138 73 4XY -0.00680 0.00000 -0.02646 0.00000 0.04943 74 4XZ 0.00000 -0.03481 0.00000 -0.06254 0.00000 75 4YZ 0.00000 -0.05769 0.00000 0.09595 0.00000 76 6 C 1S 0.00218 0.01309 0.01302 -0.00523 0.01580 77 2S 0.27064 0.07245 0.69221 -0.41802 0.14448 78 2PX -0.00174 -0.04914 0.01015 -0.06508 0.00297 79 2PY -0.29946 0.11132 0.04769 -0.30997 0.14340 80 2PZ 0.29381 -0.27386 -0.15455 0.24397 0.12397 81 3S -1.05092 -1.83453 -1.35160 -0.27708 -2.15861 82 3PX -0.06769 0.10048 -0.04312 0.14020 0.03079 83 3PY 1.77623 -2.86899 -0.96933 1.84979 0.31500 84 3PZ -1.89257 2.57516 0.27313 -1.07317 -0.12335 85 4XX 0.00837 -0.01671 -0.02698 0.03213 0.02347 86 4YY -0.03762 0.05869 0.04784 -0.07645 0.02676 87 4ZZ 0.06474 -0.05474 0.08758 -0.03380 -0.04295 88 4XY -0.00495 -0.01029 0.00438 -0.02130 -0.00083 89 4XZ -0.01600 0.01172 -0.00904 0.02264 0.02422 90 4YZ -0.00131 0.07998 0.03510 -0.00482 0.07733 91 7 H 1S -0.03320 -0.05859 0.22139 0.05005 0.14271 92 2S 0.63002 -0.37302 0.21113 -0.01943 0.19070 93 8 N 1S 0.00871 0.00000 -0.00635 0.00000 0.01254 94 2S -0.27302 0.00000 -0.53475 0.00000 0.40854 95 2PX 0.27861 0.00000 -0.02100 0.00000 -0.05709 96 2PY -0.49429 0.00000 0.33673 0.00000 -0.05521 97 2PZ 0.00000 -0.03516 0.00000 0.43678 0.00000 98 3S 0.60379 0.00000 0.11238 0.00000 -0.55382 99 3PX -0.60692 0.00000 0.04742 0.00000 0.17016 100 3PY 1.41500 0.00000 -0.24167 0.00000 -0.13609 101 3PZ 0.00000 -1.20145 0.00000 -1.53224 0.00000 102 4XX -0.09791 0.00000 0.03618 0.00000 0.05450 103 4YY -0.01352 0.00000 -0.21507 0.00000 0.09675 104 4ZZ -0.01347 0.00000 -0.10933 0.00000 0.06417 105 4XY -0.00460 0.00000 0.01300 0.00000 -0.04546 106 4XZ 0.00000 -0.11573 0.00000 -0.21964 0.00000 107 4YZ 0.00000 0.02181 0.00000 -0.01149 0.00000 108 9 H 1S 0.06492 -0.27093 0.00920 -0.45056 0.07275 109 2S -0.89054 -0.12398 -0.04846 -0.29409 0.25356 110 10 H 1S 0.06492 0.27093 0.00920 0.45056 0.07275 111 2S -0.89054 0.12398 -0.04846 0.29409 0.25356 112 11 H 1S -0.03320 0.05859 0.22139 -0.05005 0.14271 113 2S 0.63002 0.37302 0.21113 0.01943 0.19070 114 12 H 1S -0.05808 -0.16133 0.07559 -0.14447 0.01997 115 2S -0.20490 -0.25392 0.35526 -0.22853 -0.00934 116 13 H 1S -0.11092 0.00000 0.03034 0.00000 -0.54722 117 2S -0.25801 0.00000 -0.18741 0.00000 -0.92042 118 14 H 1S -0.05808 0.16133 0.07559 0.14447 0.01997 119 2S -0.20490 0.25392 0.35526 0.22853 -0.00934 71 72 73 74 75 V V V V V Eigenvalues -- 1.13523 1.18674 1.20451 1.27167 1.32622 1 1 C 1S -0.02285 -0.01386 -0.01237 -0.00224 0.00061 2 2S -0.47595 -0.54415 -0.57710 -0.07961 -0.06711 3 2PX 0.01034 0.00006 0.00382 0.00717 -0.00535 4 2PY 0.05669 0.00792 -0.14976 -0.01619 0.05107 5 2PZ -0.28357 -0.03032 0.24029 0.00653 0.05545 6 3S 3.26996 1.32059 0.07879 0.14235 -0.57960 7 3PX -0.04127 0.00926 -0.01598 -0.01365 -0.00549 8 3PY -0.24675 -0.21546 0.49100 0.03764 -0.53559 9 3PZ 0.71997 1.51591 -0.89846 -0.04578 0.54321 10 4XX -0.02700 0.01307 0.02597 -0.00002 0.04886 11 4YY 0.07228 -0.04237 -0.05421 0.00368 0.02583 12 4ZZ -0.09826 -0.05033 -0.02107 -0.00799 -0.08195 13 4XY 0.02233 -0.00500 0.02892 -0.28637 0.00449 14 4XZ 0.00902 0.00164 0.01429 -0.16316 0.07092 15 4YZ 0.05543 0.07922 -0.04803 -0.00434 -0.01414 16 2 C 1S 0.00000 0.01615 0.00000 0.00000 -0.01620 17 2S 0.00000 0.84310 0.00000 0.00000 -0.37859 18 2PX 0.00000 0.00121 0.00000 0.00000 0.00614 19 2PY 0.00000 0.27666 0.00000 0.00000 -0.22354 20 2PZ 0.04001 0.00000 0.07681 0.00791 0.00000 21 3S 0.00000 -0.53952 0.00000 0.00000 0.90214 22 3PX 0.00000 -0.00740 0.00000 0.00000 0.04087 23 3PY 0.00000 0.30509 0.00000 0.00000 2.39255 24 3PZ -1.38632 0.00000 0.11757 -0.04560 0.00000 25 4XX 0.00000 -0.04243 0.00000 0.00000 0.05510 26 4YY 0.00000 0.07348 0.00000 0.00000 0.01016 27 4ZZ 0.00000 0.07087 0.00000 0.00000 -0.07934 28 4XY 0.00000 -0.00044 0.00000 0.00000 -0.07128 29 4XZ -0.02229 0.00000 -0.03001 0.32556 0.00000 30 4YZ -0.01237 0.00000 -0.07783 -0.01019 0.00000 31 3 C 1S 0.02285 -0.01386 0.01237 0.00224 0.00061 32 2S 0.47595 -0.54415 0.57710 0.07961 -0.06711 33 2PX -0.01034 0.00006 -0.00382 -0.00717 -0.00535 34 2PY -0.05669 0.00792 0.14976 0.01619 0.05107 35 2PZ -0.28357 0.03032 0.24029 0.00653 -0.05545 36 3S -3.26996 1.32059 -0.07879 -0.14235 -0.57960 37 3PX 0.04127 0.00926 0.01598 0.01365 -0.00549 38 3PY 0.24675 -0.21546 -0.49100 -0.03764 -0.53559 39 3PZ 0.71997 -1.51591 -0.89846 -0.04578 -0.54321 40 4XX 0.02700 0.01307 -0.02597 0.00002 0.04886 41 4YY -0.07228 -0.04237 0.05421 -0.00368 0.02583 42 4ZZ 0.09826 -0.05033 0.02107 0.00799 -0.08195 43 4XY -0.02233 -0.00500 -0.02892 0.28637 0.00449 44 4XZ 0.00902 -0.00164 0.01429 -0.16316 -0.07092 45 4YZ 0.05543 -0.07922 -0.04803 -0.00434 0.01414 46 4 C 1S -0.03446 0.00417 -0.02957 -0.00724 0.01576 47 2S -0.92368 0.30560 -0.42828 -0.09063 0.44386 48 2PX 0.02794 0.00406 0.00863 0.01352 0.03892 49 2PY 0.24121 0.03135 -0.17334 0.01930 -0.22638 50 2PZ -0.13293 -0.03570 0.23446 0.02670 0.07631 51 3S 3.22124 -0.38672 4.59476 1.04336 -1.01437 52 3PX -0.06901 -0.02095 -0.02457 -0.02632 -0.00625 53 3PY -0.84815 -0.12897 2.50582 0.36448 0.02340 54 3PZ 0.63388 1.92817 0.43939 0.19606 -0.73764 55 4XX 0.02875 -0.01392 -0.01071 0.00046 0.01885 56 4YY -0.06140 0.00678 0.03288 0.00031 0.03017 57 4ZZ -0.05868 0.06633 -0.06611 -0.00476 -0.02431 58 4XY 0.02466 0.00492 0.03140 -0.29141 0.00303 59 4XZ 0.02200 0.00297 0.02939 -0.16540 -0.18264 60 4YZ 0.02463 -0.05475 0.12438 0.02521 0.00197 61 5 C 1S 0.00000 0.00496 0.00000 0.00000 -0.02877 62 2S 0.00000 -0.33089 0.00000 0.00000 -0.59693 63 2PX 0.00000 -0.00355 0.00000 0.00000 -0.02544 64 2PY 0.00000 0.22910 0.00000 0.00000 -0.09033 65 2PZ -0.27942 0.00000 -0.45258 -0.11057 0.00000 66 3S 0.00000 -1.48500 0.00000 0.00000 3.58398 67 3PX 0.00000 0.02533 0.00000 0.00000 0.06662 68 3PY 0.00000 0.91236 0.00000 0.00000 0.32542 69 3PZ 1.78718 0.00000 5.33233 1.32726 0.00000 70 4XX 0.00000 0.03165 0.00000 0.00000 0.03775 71 4YY 0.00000 -0.01298 0.00000 0.00000 -0.02136 72 4ZZ 0.00000 -0.07136 0.00000 0.00000 -0.02712 73 4XY 0.00000 -0.01190 0.00000 0.00000 0.36379 74 4XZ -0.05762 0.00000 -0.06680 0.34202 0.00000 75 4YZ -0.05939 0.00000 0.00408 0.00684 0.00000 76 6 C 1S 0.03446 0.00417 0.02957 0.00724 0.01576 77 2S 0.92368 0.30560 0.42828 0.09063 0.44386 78 2PX -0.02794 0.00406 -0.00863 -0.01352 0.03892 79 2PY -0.24121 0.03135 0.17334 -0.01930 -0.22638 80 2PZ -0.13293 0.03570 0.23446 0.02670 -0.07631 81 3S -3.22124 -0.38672 -4.59476 -1.04336 -1.01437 82 3PX 0.06901 -0.02095 0.02457 0.02632 -0.00625 83 3PY 0.84815 -0.12897 -2.50582 -0.36448 0.02340 84 3PZ 0.63388 -1.92817 0.43939 0.19606 0.73764 85 4XX -0.02875 -0.01392 0.01071 -0.00046 0.01885 86 4YY 0.06140 0.00678 -0.03288 -0.00031 0.03017 87 4ZZ 0.05868 0.06633 0.06611 0.00476 -0.02431 88 4XY -0.02466 0.00492 -0.03140 0.29141 0.00303 89 4XZ 0.02200 -0.00297 0.02939 -0.16540 0.18264 90 4YZ 0.02463 0.05475 0.12438 0.02521 -0.00197 91 7 H 1S -0.01178 0.51115 0.46187 0.07469 -0.03077 92 2S -0.02791 0.69782 0.77806 0.07571 -0.14918 93 8 N 1S 0.00000 0.00413 0.00000 0.00000 0.03790 94 2S 0.00000 -0.18393 0.00000 0.00000 0.76847 95 2PX 0.00000 0.01200 0.00000 0.00000 -0.06490 96 2PY 0.00000 0.11666 0.00000 0.00000 -0.11672 97 2PZ 0.17166 0.00000 -0.26415 0.06254 0.00000 98 3S 0.00000 -0.00259 0.00000 0.00000 -2.48059 99 3PX 0.00000 -0.01118 0.00000 0.00000 0.08458 100 3PY 0.00000 -0.03226 0.00000 0.00000 0.81690 101 3PZ -0.98844 0.00000 -0.51518 -0.56729 0.00000 102 4XX 0.00000 0.02377 0.00000 0.00000 0.09369 103 4YY 0.00000 -0.04247 0.00000 0.00000 0.16104 104 4ZZ 0.00000 -0.04944 0.00000 0.00000 0.07447 105 4XY 0.00000 0.00442 0.00000 0.00000 -0.31988 106 4XZ -0.14432 0.00000 -0.11240 -0.03087 0.00000 107 4YZ 0.00489 0.00000 -0.09328 -0.02724 0.00000 108 9 H 1S -0.21801 0.02223 -0.13475 -0.11354 0.05615 109 2S -0.09533 -0.06214 0.06954 -0.15023 0.16275 110 10 H 1S 0.21801 0.02223 0.13475 0.11354 0.05615 111 2S 0.09533 -0.06214 -0.06954 0.15023 0.16275 112 11 H 1S 0.01178 0.51115 -0.46187 -0.07469 -0.03077 113 2S 0.02791 0.69782 -0.77806 -0.07571 -0.14918 114 12 H 1S 0.39093 -0.50727 -0.18184 0.00724 -0.13987 115 2S 0.71277 -0.68772 -0.29455 0.01202 -0.20378 116 13 H 1S 0.00000 0.22627 0.00000 0.00000 0.52157 117 2S 0.00000 0.19832 0.00000 0.00000 0.84736 118 14 H 1S -0.39093 -0.50727 0.18184 -0.00724 -0.13987 119 2S -0.71277 -0.68772 0.29455 -0.01202 -0.20378 76 77 78 79 80 V V V V V Eigenvalues -- 1.38841 1.45038 1.45244 1.49154 1.50251 1 1 C 1S 0.00688 -0.03203 -0.00526 -0.00260 -0.00038 2 2S 0.11426 -0.68023 -0.10526 -0.06451 -0.00808 3 2PX -0.01358 -0.00721 -0.09286 0.06812 -0.00970 4 2PY 0.11653 0.01164 -0.06601 -0.00544 -0.00779 5 2PZ 0.03193 0.26072 -0.00634 0.01829 -0.00064 6 3S -0.99028 2.75405 0.50301 0.20537 0.03197 7 3PX -0.03939 -0.00858 -0.02629 0.09355 0.04848 8 3PY -0.65618 1.63160 0.28813 0.10530 0.02876 9 3PZ 0.73441 -3.04915 -0.40161 -0.21857 -0.04379 10 4XX 0.01792 0.02067 0.01019 0.00115 0.00353 11 4YY 0.03779 0.00123 -0.02143 0.00358 -0.00289 12 4ZZ -0.05180 -0.04071 0.00936 -0.00548 -0.00022 13 4XY 0.07192 -0.00357 0.33417 0.13312 -0.26255 14 4XZ -0.16487 -0.03312 -0.28675 0.25469 -0.27585 15 4YZ -0.01702 -0.07256 0.00798 -0.00854 0.00157 16 2 C 1S -0.01867 0.00000 0.00868 0.00000 0.00080 17 2S -0.40270 0.00000 0.17845 0.00000 0.01389 18 2PX -0.02992 0.00000 -0.04971 0.00000 -0.16735 19 2PY -0.16671 0.00000 0.05320 0.00000 0.00409 20 2PZ 0.00000 -0.27896 0.00000 -0.01474 0.00000 21 3S 1.36127 0.00000 -0.75970 0.00000 -0.06683 22 3PX 0.00684 0.00000 0.08046 0.00000 -0.03591 23 3PY 2.27534 0.00000 -0.92219 0.00000 -0.08663 24 3PZ 0.00000 -0.05694 0.00000 -0.02788 0.00000 25 4XX 0.03023 0.00000 0.00193 0.00000 0.00339 26 4YY 0.01498 0.00000 -0.01185 0.00000 -0.00348 27 4ZZ -0.05834 0.00000 0.01520 0.00000 0.00074 28 4XY 0.17690 0.00000 0.33296 0.00000 0.55196 29 4XZ 0.00000 0.03506 0.00000 -0.43889 0.00000 30 4YZ 0.00000 -0.10863 0.00000 -0.01155 0.00000 31 3 C 1S 0.00688 0.03203 -0.00526 0.00260 -0.00038 32 2S 0.11426 0.68023 -0.10526 0.06451 -0.00808 33 2PX -0.01358 0.00721 -0.09286 -0.06812 -0.00970 34 2PY 0.11653 -0.01164 -0.06601 0.00544 -0.00779 35 2PZ -0.03193 0.26072 0.00634 0.01829 0.00064 36 3S -0.99028 -2.75405 0.50301 -0.20537 0.03197 37 3PX -0.03939 0.00858 -0.02629 -0.09355 0.04848 38 3PY -0.65618 -1.63160 0.28813 -0.10530 0.02876 39 3PZ -0.73441 -3.04915 0.40161 -0.21857 0.04379 40 4XX 0.01792 -0.02067 0.01019 -0.00115 0.00353 41 4YY 0.03779 -0.00123 -0.02143 -0.00358 -0.00289 42 4ZZ -0.05180 0.04071 0.00936 0.00548 -0.00022 43 4XY 0.07192 0.00357 0.33417 -0.13312 -0.26255 44 4XZ 0.16487 -0.03312 0.28675 0.25469 0.27585 45 4YZ 0.01702 -0.07256 -0.00798 -0.00854 -0.00157 46 4 C 1S 0.01417 -0.03358 -0.00354 -0.00502 -0.00061 47 2S 0.33541 -0.69001 -0.07046 -0.06785 -0.01049 48 2PX -0.05878 0.00616 -0.01682 0.10199 0.07443 49 2PY -0.15451 -0.01191 0.05019 0.01141 0.00399 50 2PZ 0.04016 -0.24953 0.00438 -0.00414 0.00186 51 3S -0.97050 3.13994 0.28670 0.61572 0.05751 52 3PX 0.07357 -0.02652 -0.02541 0.07772 0.03949 53 3PY -0.01111 -1.45644 -0.11563 0.06521 -0.01433 54 3PZ -0.90399 3.10201 0.39261 0.29844 0.04712 55 4XX 0.00033 0.02187 0.00980 0.00390 0.00396 56 4YY 0.03519 -0.01170 -0.02108 -0.00403 -0.00287 57 4ZZ -0.02821 -0.03190 0.01269 -0.00075 -0.00062 58 4XY -0.07467 0.00556 -0.29954 -0.04606 0.31660 59 4XZ 0.23163 -0.00370 0.02965 -0.33089 -0.07446 60 4YZ -0.00810 -0.05196 0.00358 0.00801 0.00208 61 5 C 1S -0.03560 0.00000 0.01148 0.00000 0.00186 62 2S -0.64416 0.00000 0.20346 0.00000 0.02865 63 2PX 0.03484 0.00000 0.04587 0.00000 0.00441 64 2PY 0.08224 0.00000 -0.07809 0.00000 -0.01373 65 2PZ 0.00000 0.22891 0.00000 -0.02643 0.00000 66 3S 3.37154 0.00000 -0.79437 0.00000 -0.10454 67 3PX -0.17956 0.00000 -0.02163 0.00000 -0.15977 68 3PY -0.86469 0.00000 0.94983 0.00000 0.13014 69 3PZ 0.00000 0.63556 0.00000 0.62869 0.00000 70 4XX 0.01955 0.00000 -0.00053 0.00000 0.00223 71 4YY -0.02030 0.00000 0.00919 0.00000 -0.00052 72 4ZZ -0.01503 0.00000 0.00041 0.00000 -0.00113 73 4XY -0.36615 0.00000 0.20477 0.00000 0.11620 74 4XZ 0.00000 -0.01916 0.00000 0.47053 0.00000 75 4YZ 0.00000 -0.08084 0.00000 -0.00065 0.00000 76 6 C 1S 0.01417 0.03358 -0.00354 0.00502 -0.00061 77 2S 0.33541 0.69001 -0.07046 0.06785 -0.01049 78 2PX -0.05878 -0.00616 -0.01682 -0.10199 0.07443 79 2PY -0.15451 0.01191 0.05019 -0.01141 0.00399 80 2PZ -0.04016 -0.24953 -0.00438 -0.00414 -0.00186 81 3S -0.97050 -3.13994 0.28670 -0.61572 0.05751 82 3PX 0.07357 0.02652 -0.02541 -0.07772 0.03949 83 3PY -0.01111 1.45644 -0.11563 -0.06521 -0.01433 84 3PZ 0.90399 3.10201 -0.39261 0.29844 -0.04712 85 4XX 0.00033 -0.02187 0.00980 -0.00390 0.00396 86 4YY 0.03519 0.01170 -0.02108 0.00403 -0.00287 87 4ZZ -0.02821 0.03190 0.01269 0.00075 -0.00062 88 4XY -0.07467 -0.00556 -0.29954 0.04606 0.31660 89 4XZ -0.23163 -0.00370 -0.02965 -0.33089 0.07446 90 4YZ 0.00810 -0.05196 -0.00358 0.00801 -0.00208 91 7 H 1S -0.05273 -0.54450 0.05918 -0.00988 0.00532 92 2S -0.22554 -0.97988 0.13072 -0.03675 0.01219 93 8 N 1S 0.03290 0.00000 0.00368 0.00000 0.00005 94 2S 0.59589 0.00000 -0.03266 0.00000 0.01234 95 2PX -0.00927 0.00000 -0.06097 0.00000 -0.01047 96 2PY -0.10661 0.00000 0.03917 0.00000 0.00288 97 2PZ 0.00000 0.07403 0.00000 0.02632 0.00000 98 3S -1.55434 0.00000 -0.30246 0.00000 -0.06552 99 3PX 0.32044 0.00000 0.02683 0.00000 0.03214 100 3PY 0.28544 0.00000 0.13403 0.00000 0.02135 101 3PZ 0.00000 -0.24303 0.00000 -0.29816 0.00000 102 4XX -0.07382 0.00000 0.05288 0.00000 0.00860 103 4YY 0.06089 0.00000 0.01624 0.00000 0.00919 104 4ZZ 0.27608 0.00000 -0.07451 0.00000 -0.01894 105 4XY 0.28916 0.00000 -0.22687 0.00000 -0.05438 106 4XZ 0.00000 -0.06075 0.00000 0.03238 0.00000 107 4YZ 0.00000 -0.00382 0.00000 -0.00994 0.00000 108 9 H 1S 0.18151 -0.01649 -0.02718 -0.08594 -0.00670 109 2S 0.21572 -0.02552 -0.03563 -0.06029 0.00313 110 10 H 1S 0.18151 0.01649 -0.02718 0.08594 -0.00670 111 2S 0.21572 0.02552 -0.03563 0.06029 0.00313 112 11 H 1S -0.05273 0.54450 0.05918 0.00988 0.00532 113 2S -0.22554 0.97988 0.13072 0.03675 0.01219 114 12 H 1S -0.15307 -0.56542 0.07428 -0.03335 0.01057 115 2S -0.26943 -1.02482 0.13995 -0.06417 0.01889 116 13 H 1S 0.42802 0.00000 -0.14550 0.00000 -0.01382 117 2S 0.72828 0.00000 -0.26743 0.00000 -0.02533 118 14 H 1S -0.15307 0.56542 0.07428 0.03335 0.01057 119 2S -0.26943 1.02482 0.13995 0.06417 0.01889 81 82 83 84 85 V V V V V Eigenvalues -- 1.52484 1.54238 1.76487 1.78943 1.84443 1 1 C 1S -0.00105 -0.01456 -0.02221 -0.00388 -0.01508 2 2S -0.01998 -0.32811 -0.41842 -0.11689 -0.53383 3 2PX 0.12482 0.01485 -0.00207 0.00159 0.00175 4 2PY 0.00215 -0.26218 -0.10183 0.13717 -0.04651 5 2PZ 0.01005 -0.00270 0.05835 0.11512 0.01472 6 3S 0.09971 0.33069 1.41012 0.08976 3.63274 7 3PX -0.04149 -0.00713 0.01296 -0.00447 -0.00736 8 3PY 0.06099 0.50983 0.34433 -0.21915 1.31183 9 3PZ -0.12354 -1.28052 -0.86324 -0.57174 -1.86145 10 4XX 0.00050 0.15907 -0.32564 0.00482 0.00796 11 4YY -0.00011 -0.10913 0.12327 -0.22487 0.11944 12 4ZZ -0.00055 -0.03474 0.12285 0.22170 -0.12205 13 4XY -0.26009 -0.03842 0.00892 -0.00272 -0.00775 14 4XZ 0.40024 0.02788 0.00258 0.00112 -0.00169 15 4YZ -0.00290 0.02701 0.02316 0.17758 0.20502 16 2 C 1S 0.00000 0.02290 0.00267 0.00000 0.02986 17 2S 0.00000 0.43411 0.00411 0.00000 0.22393 18 2PX 0.00000 0.00765 0.00147 0.00000 -0.00091 19 2PY 0.00000 0.09298 -0.05804 0.00000 0.01367 20 2PZ -0.01184 0.00000 0.00000 -0.23354 0.00000 21 3S 0.00000 -2.09582 -1.38253 0.00000 -3.22536 22 3PX 0.00000 -0.01158 -0.00574 0.00000 -0.00066 23 3PY 0.00000 -2.15159 -1.13394 0.00000 -2.05238 24 3PZ -0.00169 0.00000 0.00000 0.05342 0.00000 25 4XX 0.00000 0.11458 -0.34507 0.00000 -0.05052 26 4YY 0.00000 -0.07121 0.10342 0.00000 -0.20886 27 4ZZ 0.00000 -0.01521 0.13754 0.00000 0.20529 28 4XY 0.00000 -0.04521 0.00927 0.00000 -0.00921 29 4XZ -0.17008 0.00000 0.00000 0.00012 0.00000 30 4YZ -0.00305 0.00000 0.00000 0.28732 0.00000 31 3 C 1S 0.00105 -0.01456 -0.02221 0.00388 -0.01508 32 2S 0.01998 -0.32811 -0.41842 0.11689 -0.53383 33 2PX -0.12482 0.01485 -0.00207 -0.00159 0.00175 34 2PY -0.00215 -0.26218 -0.10183 -0.13717 -0.04651 35 2PZ 0.01005 0.00270 -0.05835 0.11512 -0.01472 36 3S -0.09971 0.33069 1.41012 -0.08976 3.63274 37 3PX 0.04149 -0.00713 0.01296 0.00447 -0.00736 38 3PY -0.06099 0.50983 0.34433 0.21915 1.31183 39 3PZ -0.12354 1.28052 0.86324 -0.57174 1.86145 40 4XX -0.00050 0.15907 -0.32564 -0.00482 0.00796 41 4YY 0.00011 -0.10913 0.12327 0.22487 0.11944 42 4ZZ 0.00055 -0.03474 0.12285 -0.22170 -0.12205 43 4XY 0.26009 -0.03842 0.00892 0.00272 -0.00775 44 4XZ 0.40024 -0.02788 -0.00258 0.00112 0.00169 45 4YZ -0.00290 -0.02701 -0.02316 0.17758 -0.20502 46 4 C 1S -0.00060 -0.00722 -0.00200 -0.01303 0.03325 47 2S -0.02308 -0.06243 -0.04247 -0.02185 0.18153 48 2PX -0.10206 -0.00816 0.00757 0.00386 -0.00528 49 2PY -0.00279 0.11198 0.02931 0.20887 -0.07182 50 2PZ -0.01552 0.10187 -0.06443 0.17113 0.00343 51 3S 0.04456 1.57310 -0.82144 1.54730 -3.60383 52 3PX 0.06049 0.01097 -0.05332 -0.00865 0.03663 53 3PY -0.08851 -1.64464 -0.19024 0.53875 1.41828 54 3PZ 0.12204 1.73260 -0.36825 0.45867 -1.75832 55 4XX 0.00016 0.11364 -0.37884 0.06417 0.05026 56 4YY -0.00014 -0.12054 0.13275 0.21213 0.13523 57 4ZZ -0.00033 0.01606 0.11565 -0.26136 -0.24876 58 4XY -0.28272 0.02720 -0.00595 -0.00215 0.00611 59 4XZ 0.32261 0.02828 -0.04470 0.00139 0.02697 60 4YZ -0.00455 0.02583 0.05882 -0.19223 0.29772 61 5 C 1S 0.00000 0.01529 -0.02864 0.00000 -0.00621 62 2S 0.00000 0.25086 -0.58682 0.00000 -0.18127 63 2PX 0.00000 -0.01316 -0.00805 0.00000 0.00785 64 2PY 0.00000 -0.47014 -0.08970 0.00000 0.22136 65 2PZ 0.01522 0.00000 0.00000 -0.35566 0.00000 66 3S 0.00000 0.59405 2.54250 0.00000 2.23867 67 3PX 0.00000 0.04783 0.15254 0.00000 -0.09567 68 3PY 0.00000 6.90618 0.83034 0.00000 -3.45308 69 3PZ -0.07210 0.00000 0.00000 2.57429 0.00000 70 4XX 0.00000 0.01395 -0.42935 0.00000 0.19802 71 4YY 0.00000 0.06290 0.06285 0.00000 -0.45691 72 4ZZ 0.00000 -0.01322 0.26762 0.00000 0.33865 73 4XY 0.00000 -0.05512 0.07355 0.00000 -0.03372 74 4XZ -0.05798 0.00000 0.00000 0.00711 0.00000 75 4YZ -0.00129 0.00000 0.00000 -0.42318 0.00000 76 6 C 1S 0.00060 -0.00722 -0.00200 0.01303 0.03325 77 2S 0.02308 -0.06243 -0.04247 0.02185 0.18153 78 2PX 0.10206 -0.00816 0.00757 -0.00386 -0.00528 79 2PY 0.00279 0.11198 0.02931 -0.20887 -0.07182 80 2PZ -0.01552 -0.10187 0.06443 0.17113 -0.00343 81 3S -0.04456 1.57310 -0.82144 -1.54730 -3.60383 82 3PX -0.06049 0.01097 -0.05332 0.00865 0.03663 83 3PY 0.08851 -1.64464 -0.19024 -0.53875 1.41828 84 3PZ 0.12204 -1.73260 0.36825 0.45867 1.75832 85 4XX -0.00016 0.11364 -0.37884 -0.06417 0.05026 86 4YY 0.00014 -0.12054 0.13275 -0.21213 0.13523 87 4ZZ 0.00033 0.01606 0.11565 0.26136 -0.24876 88 4XY 0.28272 0.02720 -0.00595 0.00215 0.00611 89 4XZ 0.32261 -0.02828 0.04470 0.00139 -0.02697 90 4YZ -0.00455 -0.02583 -0.05882 -0.19223 -0.29772 91 7 H 1S -0.02843 0.42034 -0.01570 0.07107 0.17457 92 2S -0.05479 0.71433 -0.03268 0.05359 -0.56880 93 8 N 1S 0.00000 0.10604 0.00726 0.00000 -0.02975 94 2S 0.00000 1.23462 0.22178 0.00000 0.06018 95 2PX 0.00000 -0.01445 0.00547 0.00000 -0.01743 96 2PY 0.00000 0.02310 0.01086 0.00000 -0.27553 97 2PZ 0.00922 0.00000 0.00000 0.10247 0.00000 98 3S 0.00000 -6.67201 -1.25558 0.00000 1.56260 99 3PX 0.00000 0.37361 -0.10425 0.00000 0.00043 100 3PY 0.00000 2.10510 0.71359 0.00000 -0.47902 101 3PZ 0.01039 0.00000 0.00000 -0.59573 0.00000 102 4XX 0.00000 -0.03393 -0.39346 0.00000 0.30735 103 4YY 0.00000 0.18137 0.11124 0.00000 -0.24475 104 4ZZ 0.00000 0.36909 0.29837 0.00000 -0.03745 105 4XY 0.00000 0.02578 0.01142 0.00000 -0.00770 106 4XZ -0.01485 0.00000 0.00000 0.09324 0.00000 107 4YZ -0.00645 0.00000 0.00000 0.28971 0.00000 108 9 H 1S 0.01561 0.25837 -0.10853 0.01235 -0.02885 109 2S -0.01302 0.14256 -0.05644 -0.08223 0.08620 110 10 H 1S -0.01561 0.25837 -0.10853 -0.01235 -0.02885 111 2S 0.01302 0.14256 -0.05644 0.08223 0.08620 112 11 H 1S 0.02843 0.42034 -0.01570 -0.07107 0.17457 113 2S 0.05479 0.71433 -0.03268 -0.05359 -0.56880 114 12 H 1S -0.02340 0.31603 0.01102 -0.08543 0.34102 115 2S -0.04428 0.52541 0.14120 -0.11489 0.46716 116 13 H 1S 0.00000 -0.28342 -0.18328 0.00000 0.03576 117 2S 0.00000 -0.57729 -0.34742 0.00000 -0.47274 118 14 H 1S 0.02340 0.31603 0.01102 0.08543 0.34102 119 2S 0.04428 0.52541 0.14120 0.11489 0.46716 86 87 88 89 90 V V V V V Eigenvalues -- 1.89010 1.89196 1.94599 1.96440 1.98364 1 1 C 1S -0.06678 -0.00761 0.00722 0.02692 0.00878 2 2S -0.97116 -0.10923 0.08322 0.49408 0.11204 3 2PX 0.00903 -0.00444 0.02550 0.00915 -0.00001 4 2PY -0.09767 -0.13597 0.06760 -0.17687 -0.04100 5 2PZ 0.06737 -0.07109 0.02592 -0.04933 -0.15917 6 3S 9.19647 -0.02172 -1.62450 -4.96556 -0.73268 7 3PX -0.02802 -0.00246 -0.06524 -0.02102 0.00503 8 3PY 2.90481 0.01513 -0.57017 -1.28326 0.33917 9 3PZ -4.61769 -0.51643 0.59535 3.24448 -0.05041 10 4XX -0.02753 -0.00174 -0.04579 -0.21279 0.22562 11 4YY -0.02203 0.21428 0.06935 -0.05295 0.02694 12 4ZZ 0.16545 -0.20239 -0.08108 0.19877 -0.29758 13 4XY -0.04605 0.00661 -0.13081 -0.04735 0.00616 14 4XZ -0.01436 -0.00343 -0.06878 -0.02964 -0.00345 15 4YZ -0.21327 -0.07523 0.14282 -0.19145 0.36806 16 2 C 1S 0.05357 0.00000 -0.01051 -0.04585 0.00000 17 2S 1.02795 0.00000 -0.22397 -0.69317 0.00000 18 2PX -0.00279 0.00000 -0.01030 -0.00428 0.00000 19 2PY 0.02006 0.00000 0.01244 -0.16881 0.00000 20 2PZ 0.00000 0.05008 0.00000 0.00000 -0.22876 21 3S -8.52838 0.00000 1.24331 5.96188 0.00000 22 3PX -0.01384 0.00000 -0.04565 -0.01777 0.00000 23 3PY -5.81352 0.00000 1.06977 3.15133 0.00000 24 3PZ 0.00000 -0.44256 0.00000 0.00000 0.64279 25 4XX -0.18880 0.00000 0.00986 -0.19275 0.00000 26 4YY 0.26286 0.00000 -0.23384 0.52646 0.00000 27 4ZZ -0.15660 0.00000 0.19286 -0.23796 0.00000 28 4XY -0.05519 0.00000 -0.19706 -0.07440 0.00000 29 4XZ 0.00000 0.02397 0.00000 0.00000 -0.00251 30 4YZ 0.00000 -0.29190 0.00000 0.00000 -0.00466 31 3 C 1S -0.06678 0.00761 0.00722 0.02692 -0.00878 32 2S -0.97116 0.10923 0.08322 0.49408 -0.11204 33 2PX 0.00903 0.00444 0.02550 0.00915 0.00001 34 2PY -0.09767 0.13597 0.06760 -0.17687 0.04100 35 2PZ -0.06737 -0.07109 -0.02592 0.04933 -0.15917 36 3S 9.19647 0.02172 -1.62450 -4.96556 0.73268 37 3PX -0.02802 0.00246 -0.06524 -0.02102 -0.00503 38 3PY 2.90481 -0.01513 -0.57017 -1.28326 -0.33917 39 3PZ 4.61769 -0.51643 -0.59535 -3.24448 -0.05041 40 4XX -0.02753 0.00174 -0.04579 -0.21279 -0.22562 41 4YY -0.02203 -0.21428 0.06935 -0.05295 -0.02694 42 4ZZ 0.16545 0.20239 -0.08108 0.19877 0.29758 43 4XY -0.04605 -0.00661 -0.13081 -0.04735 -0.00616 44 4XZ 0.01436 -0.00343 0.06878 0.02964 -0.00345 45 4YZ 0.21327 -0.07523 -0.14282 0.19145 0.36806 46 4 C 1S 0.05598 -0.01921 -0.01518 -0.03611 -0.00768 47 2S 1.03169 0.15002 -0.26105 -0.54188 -0.17597 48 2PX -0.01182 0.00314 -0.02125 -0.00550 0.00137 49 2PY -0.08699 -0.01567 0.11310 -0.13710 -0.03289 50 2PZ 0.05239 0.18045 0.02970 -0.06231 -0.20309 51 3S -8.77249 2.33007 1.94795 5.17302 0.77553 52 3PX 0.13276 0.00285 0.33731 0.10738 0.00595 53 3PY 3.16002 1.38317 -0.70749 -1.42689 0.46287 54 3PZ -4.79152 0.88022 0.87435 3.41817 0.10074 55 4XX -0.06530 0.16057 -0.09702 0.10764 -0.23931 56 4YY -0.02115 -0.16441 0.02439 0.04348 -0.06415 57 4ZZ -0.00461 0.06565 0.08777 -0.10091 0.33576 58 4XY 0.02439 0.01400 0.05733 0.01715 -0.00236 59 4XZ 0.14683 0.05717 0.45952 0.16742 0.00654 60 4YZ -0.09231 0.04349 -0.02648 0.09089 -0.36734 61 5 C 1S -0.05794 0.00000 0.01232 0.04589 0.00000 62 2S -0.71012 0.00000 0.09033 0.85621 0.00000 63 2PX -0.02032 0.00000 -0.08799 -0.03201 0.00000 64 2PY 0.05331 0.00000 -0.06146 -0.09083 0.00000 65 2PZ 0.00000 -0.13364 0.00000 0.00000 -0.22298 66 3S 7.83384 0.00000 -1.30116 -5.90097 0.00000 67 3PX -0.28703 0.00000 -0.67033 -0.18947 0.00000 68 3PY -5.92821 0.00000 1.80849 3.98712 0.00000 69 3PZ 0.00000 3.90495 0.00000 0.00000 0.75363 70 4XX 0.22964 0.00000 -0.15444 0.08013 0.00000 71 4YY -0.05061 0.00000 0.21459 -0.34761 0.00000 72 4ZZ -0.06147 0.00000 -0.13127 0.19037 0.00000 73 4XY -0.06790 0.00000 -0.05122 0.01126 0.00000 74 4XZ 0.00000 0.04662 0.00000 0.00000 0.01056 75 4YZ 0.00000 -0.18599 0.00000 0.00000 0.08748 76 6 C 1S 0.05598 0.01921 -0.01518 -0.03611 0.00768 77 2S 1.03169 -0.15002 -0.26105 -0.54188 0.17597 78 2PX -0.01182 -0.00314 -0.02125 -0.00550 -0.00137 79 2PY -0.08699 0.01567 0.11310 -0.13710 0.03289 80 2PZ -0.05239 0.18045 -0.02970 0.06231 -0.20309 81 3S -8.77249 -2.33007 1.94795 5.17302 -0.77553 82 3PX 0.13276 -0.00285 0.33731 0.10738 -0.00595 83 3PY 3.16002 -1.38317 -0.70749 -1.42689 -0.46287 84 3PZ 4.79152 0.88022 -0.87435 -3.41817 0.10074 85 4XX -0.06530 -0.16057 -0.09702 0.10764 0.23931 86 4YY -0.02115 0.16441 0.02439 0.04348 0.06415 87 4ZZ -0.00461 -0.06565 0.08777 -0.10091 -0.33576 88 4XY 0.02439 -0.01400 0.05733 0.01715 0.00236 89 4XZ -0.14683 0.05717 -0.45952 -0.16742 0.00654 90 4YZ 0.09231 0.04349 0.02648 -0.09089 -0.36734 91 7 H 1S -0.46739 0.10121 -0.00742 0.40561 0.49100 92 2S -1.28959 0.07817 0.22709 0.81477 -0.02010 93 8 N 1S -0.01345 0.00000 0.02414 0.00794 0.00000 94 2S 0.02551 0.00000 0.13713 0.31427 0.00000 95 2PX -0.02428 0.00000 -0.06346 -0.02801 0.00000 96 2PY -0.11417 0.00000 0.10478 -0.16399 0.00000 97 2PZ 0.00000 0.15245 0.00000 0.00000 -0.03186 98 3S 1.70019 0.00000 -1.20543 -1.51146 0.00000 99 3PX 0.10525 0.00000 0.45023 0.13612 0.00000 100 3PY -0.53064 0.00000 0.13573 0.55270 0.00000 101 3PZ 0.00000 -1.18275 0.00000 0.00000 -0.03957 102 4XX 0.15219 0.00000 0.13136 0.13092 0.00000 103 4YY -0.01116 0.00000 0.17684 -0.06786 0.00000 104 4ZZ -0.16773 0.00000 -0.29455 0.04758 0.00000 105 4XY -0.14542 0.00000 -0.52772 -0.20330 0.00000 106 4XZ 0.00000 0.50155 0.00000 0.00000 0.02361 107 4YZ 0.00000 0.63620 0.00000 0.00000 -0.04254 108 9 H 1S 0.06898 -0.10901 0.16427 -0.01159 -0.00594 109 2S 0.05540 -0.28420 0.05454 -0.01155 -0.03472 110 10 H 1S 0.06898 0.10901 0.16427 -0.01159 0.00594 111 2S 0.05540 0.28420 0.05454 -0.01155 0.03472 112 11 H 1S -0.46739 -0.10121 -0.00742 0.40561 -0.49100 113 2S -1.28959 -0.07817 0.22709 0.81477 0.02010 114 12 H 1S 0.10771 -0.13035 0.09384 -0.49698 -0.47900 115 2S 1.19593 -0.13299 -0.18250 -0.74091 -0.00547 116 13 H 1S -0.66836 0.00000 0.29538 -0.28085 0.00000 117 2S -1.28700 0.00000 0.21091 0.74380 0.00000 118 14 H 1S 0.10771 0.13035 0.09384 -0.49698 0.47900 119 2S 1.19593 0.13299 -0.18250 -0.74091 0.00547 91 92 93 94 95 V V V V V Eigenvalues -- 2.06617 2.09605 2.09666 2.14907 2.18762 1 1 C 1S 0.00438 -0.00742 -0.01189 0.00911 -0.01242 2 2S -0.16584 -0.53881 -0.11759 0.21513 -0.18587 3 2PX -0.00186 -0.00623 -0.00916 0.02898 0.00631 4 2PY -0.14487 -0.13933 0.03536 0.09134 0.20694 5 2PZ 0.11342 0.27202 0.10611 -0.06694 0.18204 6 3S -1.00229 0.65897 -1.12302 -0.20652 0.55433 7 3PX -0.00350 0.04414 -0.02560 0.24992 0.07204 8 3PY -0.09238 0.08020 -0.17716 -0.04937 0.33617 9 3PZ 0.51201 -0.65483 0.54818 0.21346 -0.25445 10 4XX -0.14528 -0.24297 -0.26392 0.16928 -0.17263 11 4YY 0.32936 -0.14274 0.05316 -0.05200 0.12834 12 4ZZ -0.26876 0.28744 0.13386 -0.06527 0.01886 13 4XY 0.01179 0.08832 0.05358 0.36917 -0.01917 14 4XZ 0.01755 -0.04641 0.09336 -0.31821 -0.12166 15 4YZ -0.28785 0.01095 0.14631 -0.04580 0.08888 16 2 C 1S -0.01311 0.00000 -0.03242 0.00000 -0.02868 17 2S 0.32305 0.00000 -0.60500 0.00000 -0.36455 18 2PX 0.00186 0.00000 0.00866 0.00000 -0.01105 19 2PY 0.30318 0.00000 -0.22300 0.00000 -0.11382 20 2PZ 0.00000 -0.14246 0.00000 0.09620 0.00000 21 3S 0.64295 0.00000 1.82786 0.00000 0.38590 22 3PX 0.01665 0.00000 0.08535 0.00000 -0.11199 23 3PY 0.34798 0.00000 1.14623 0.00000 0.43018 24 3PZ 0.00000 0.07604 0.00000 0.00941 0.00000 25 4XX 0.14112 0.00000 -0.42192 0.00000 -0.40960 26 4YY -0.19921 0.00000 0.09852 0.00000 -0.05958 27 4ZZ 0.16033 0.00000 0.23042 0.00000 0.39598 28 4XY 0.03407 0.00000 0.16970 0.00000 -0.18161 29 4XZ 0.00000 0.01262 0.00000 -0.25984 0.00000 30 4YZ 0.00000 0.47049 0.00000 -0.11012 0.00000 31 3 C 1S 0.00438 0.00742 -0.01189 -0.00911 -0.01242 32 2S -0.16584 0.53881 -0.11759 -0.21513 -0.18587 33 2PX -0.00186 0.00623 -0.00916 -0.02898 0.00631 34 2PY -0.14487 0.13933 0.03536 -0.09134 0.20694 35 2PZ -0.11342 0.27202 -0.10611 -0.06694 -0.18204 36 3S -1.00229 -0.65897 -1.12302 0.20652 0.55433 37 3PX -0.00350 -0.04414 -0.02560 -0.24992 0.07204 38 3PY -0.09238 -0.08020 -0.17716 0.04937 0.33617 39 3PZ -0.51201 -0.65483 -0.54818 0.21346 0.25445 40 4XX -0.14528 0.24297 -0.26392 -0.16928 -0.17263 41 4YY 0.32936 0.14274 0.05316 0.05200 0.12834 42 4ZZ -0.26876 -0.28744 0.13386 0.06527 0.01886 43 4XY 0.01179 -0.08832 0.05358 -0.36917 -0.01917 44 4XZ -0.01755 -0.04641 -0.09336 -0.31821 0.12166 45 4YZ 0.28785 0.01095 -0.14631 -0.04580 -0.08888 46 4 C 1S -0.00966 0.00239 -0.00991 -0.00855 0.02379 47 2S -0.37769 -0.28636 -0.05260 -0.07462 0.31729 48 2PX -0.00140 0.01483 -0.01020 0.04051 0.01430 49 2PY 0.19551 0.08507 0.09197 0.04981 0.17022 50 2PZ -0.07972 -0.16980 0.15883 0.02400 0.15312 51 3S 1.69780 1.07499 1.78712 0.19457 -1.05378 52 3PX -0.02566 0.06481 -0.08400 0.26094 -0.01803 53 3PY -0.89048 0.26657 -0.43820 -0.10385 0.41578 54 3PZ 0.86723 0.60090 1.18913 0.10851 -0.59483 55 4XX -0.10874 -0.01096 0.04289 -0.08602 0.29550 56 4YY 0.30511 -0.29249 -0.05441 0.15274 -0.16060 57 4ZZ -0.23195 0.25173 0.05811 -0.07554 -0.11229 58 4XY -0.00730 -0.02330 -0.03003 -0.33136 0.02957 59 4XZ -0.04960 0.14709 -0.20310 0.37390 0.08033 60 4YZ -0.34478 0.01196 0.01217 0.04552 -0.12719 61 5 C 1S 0.00429 0.00000 0.02693 0.00000 0.02902 62 2S 0.66012 0.00000 0.34499 0.00000 0.36688 63 2PX 0.01232 0.00000 0.04762 0.00000 -0.02209 64 2PY -0.33324 0.00000 -0.20225 0.00000 -0.14542 65 2PZ 0.00000 0.01359 0.00000 0.02003 0.00000 66 3S -1.37906 0.00000 -1.47286 0.00000 -0.29718 67 3PX 0.05544 0.00000 0.13259 0.00000 0.05354 68 3PY 2.16266 0.00000 3.37519 0.00000 -0.72511 69 3PZ 0.00000 0.97399 0.00000 0.20312 0.00000 70 4XX 0.11324 0.00000 0.14112 0.00000 0.50195 71 4YY -0.06556 0.00000 0.14929 0.00000 -0.06433 72 4ZZ 0.03690 0.00000 -0.37724 0.00000 -0.28709 73 4XY -0.03361 0.00000 -0.22460 0.00000 0.21664 74 4XZ 0.00000 0.16744 0.00000 0.36039 0.00000 75 4YZ 0.00000 0.40014 0.00000 -0.07612 0.00000 76 6 C 1S -0.00966 -0.00239 -0.00991 0.00855 0.02379 77 2S -0.37769 0.28636 -0.05260 0.07462 0.31729 78 2PX -0.00140 -0.01483 -0.01020 -0.04051 0.01430 79 2PY 0.19551 -0.08507 0.09197 -0.04981 0.17022 80 2PZ 0.07972 -0.16980 -0.15883 0.02400 -0.15312 81 3S 1.69780 -1.07499 1.78712 -0.19457 -1.05378 82 3PX -0.02566 -0.06481 -0.08400 -0.26094 -0.01803 83 3PY -0.89048 -0.26657 -0.43820 0.10385 0.41578 84 3PZ -0.86723 0.60090 -1.18913 0.10851 0.59483 85 4XX -0.10874 0.01096 0.04289 0.08602 0.29550 86 4YY 0.30511 0.29249 -0.05441 -0.15274 -0.16060 87 4ZZ -0.23195 -0.25173 0.05811 0.07554 -0.11229 88 4XY -0.00730 0.02330 -0.03003 0.33136 0.02957 89 4XZ 0.04960 0.14709 0.20310 0.37390 -0.08033 90 4YZ 0.34478 0.01196 -0.01217 0.04552 0.12719 91 7 H 1S -0.04836 0.10850 0.08032 -0.06109 -0.01902 92 2S 0.29113 -0.07048 0.27509 -0.02507 -0.16952 93 8 N 1S 0.01310 0.00000 0.05940 0.00000 -0.03242 94 2S 0.29163 0.00000 0.57993 0.00000 -0.38551 95 2PX 0.00163 0.00000 0.04477 0.00000 -0.02144 96 2PY -0.06072 0.00000 0.00343 0.00000 0.02599 97 2PZ 0.00000 0.01590 0.00000 -0.00434 0.00000 98 3S -1.40418 0.00000 -3.02450 0.00000 1.44963 99 3PX 0.08149 0.00000 0.28586 0.00000 -0.27094 100 3PY 0.42934 0.00000 0.68786 0.00000 -0.22711 101 3PZ 0.00000 -0.63974 0.00000 -0.15547 0.00000 102 4XX 0.08848 0.00000 0.45540 0.00000 -0.44547 103 4YY -0.02516 0.00000 0.20370 0.00000 -0.06115 104 4ZZ -0.02540 0.00000 -0.54290 0.00000 0.45841 105 4XY 0.05030 0.00000 0.18335 0.00000 0.00461 106 4XZ 0.00000 0.40906 0.00000 0.07267 0.00000 107 4YZ 0.00000 0.08443 0.00000 -0.11816 0.00000 108 9 H 1S 0.09304 -0.26737 0.52109 -0.11332 -0.37152 109 2S 0.02491 -0.13858 -0.00583 0.01177 -0.05336 110 10 H 1S 0.09304 0.26737 0.52109 0.11332 -0.37152 111 2S 0.02491 0.13858 -0.00583 -0.01177 -0.05336 112 11 H 1S -0.04836 -0.10850 0.08032 0.06109 -0.01902 113 2S 0.29113 0.07048 0.27509 0.02507 -0.16952 114 12 H 1S -0.11014 0.11211 -0.03156 -0.01241 0.03336 115 2S -0.09056 -0.17083 -0.08761 0.06338 0.09386 116 13 H 1S 0.21394 0.00000 -0.02548 0.00000 0.07193 117 2S 0.05260 0.00000 0.28181 0.00000 0.13890 118 14 H 1S -0.11014 -0.11211 -0.03156 0.01241 0.03336 119 2S -0.09056 0.17083 -0.08761 -0.06338 0.09386 96 97 98 99 100 V V V V V Eigenvalues -- 2.19732 2.25802 2.28360 2.32234 2.44886 1 1 C 1S 0.03229 -0.00057 0.01526 0.00014 0.00543 2 2S 0.29867 -0.00413 0.00461 -0.00015 -0.07307 3 2PX -0.03394 -0.02604 0.07760 0.05357 -0.02970 4 2PY 0.16160 0.05342 0.00364 0.00214 -0.02308 5 2PZ -0.00210 0.02407 0.06447 0.00125 0.07641 6 3S -0.53875 0.19327 -0.36156 0.01646 -0.26702 7 3PX -0.10602 -0.36627 0.08431 0.09891 -0.01110 8 3PY -0.24755 0.06295 -0.20606 0.01043 -0.14277 9 3PZ 0.16874 -0.07029 -0.04046 -0.00082 -0.09280 10 4XX 0.44036 -0.00590 0.13779 0.00045 0.00512 11 4YY -0.32326 0.01464 -0.16412 0.00352 -0.05772 12 4ZZ -0.02425 -0.00483 0.03181 -0.00368 0.02954 13 4XY -0.08713 -0.07153 -0.12497 0.60119 0.22948 14 4XZ 0.16691 0.54313 -0.27270 0.15407 0.16542 15 4YZ -0.19073 0.00507 -0.12660 -0.00279 -0.17784 16 2 C 1S 0.00000 -0.00249 0.00000 -0.00032 0.00000 17 2S 0.00000 -0.01906 0.00000 -0.00083 0.00000 18 2PX 0.00000 0.05262 0.00000 0.09611 0.00000 19 2PY 0.00000 -0.00137 0.00000 0.00102 0.00000 20 2PZ 0.27254 0.00000 0.13552 0.00000 0.12967 21 3S 0.00000 -0.05366 0.00000 0.00581 0.00000 22 3PX 0.00000 0.46091 0.00000 0.03144 0.00000 23 3PY 0.00000 0.01034 0.00000 0.00173 0.00000 24 3PZ 0.07925 0.00000 0.02972 0.00000 0.00582 25 4XX 0.00000 -0.03551 0.00000 -0.00368 0.00000 26 4YY 0.00000 -0.03420 0.00000 0.00370 0.00000 27 4ZZ 0.00000 0.06346 0.00000 0.00168 0.00000 28 4XY 0.00000 0.69990 0.00000 0.12765 0.00000 29 4XZ 0.24792 0.00000 -0.57990 0.00000 0.37991 30 4YZ 0.02749 0.00000 0.13528 0.00000 0.15202 31 3 C 1S -0.03229 -0.00057 -0.01526 0.00014 -0.00543 32 2S -0.29867 -0.00413 -0.00461 -0.00015 0.07307 33 2PX 0.03394 -0.02604 -0.07760 0.05357 0.02970 34 2PY -0.16160 0.05342 -0.00364 0.00214 0.02308 35 2PZ -0.00210 -0.02407 0.06447 -0.00125 0.07641 36 3S 0.53875 0.19327 0.36156 0.01646 0.26702 37 3PX 0.10602 -0.36627 -0.08431 0.09891 0.01110 38 3PY 0.24755 0.06295 0.20606 0.01043 0.14277 39 3PZ 0.16874 0.07029 -0.04046 0.00082 -0.09280 40 4XX -0.44036 -0.00590 -0.13779 0.00045 -0.00512 41 4YY 0.32326 0.01464 0.16412 0.00352 0.05772 42 4ZZ 0.02425 -0.00483 -0.03181 -0.00368 -0.02954 43 4XY 0.08713 -0.07153 0.12497 0.60119 -0.22948 44 4XZ 0.16691 -0.54313 -0.27270 -0.15407 0.16542 45 4YZ -0.19073 -0.00507 -0.12660 0.00279 -0.17784 46 4 C 1S -0.03588 0.00584 -0.01870 0.00104 -0.02310 47 2S -0.51535 0.06541 -0.24329 0.00736 -0.13078 48 2PX 0.00835 -0.01205 -0.06273 -0.05788 0.05090 49 2PY 0.26963 0.02260 0.12767 0.00061 0.05619 50 2PZ -0.03732 0.01097 -0.01705 -0.00198 0.04499 51 3S 1.94051 -0.39249 0.94365 -0.06196 0.65505 52 3PX -0.07174 0.21648 -0.04186 -0.10807 0.04671 53 3PY 0.41516 0.16788 0.56420 0.01305 0.61334 54 3PZ 1.08549 -0.26273 0.58431 -0.03195 0.43188 55 4XX -0.36172 0.05990 -0.18913 0.01061 -0.22155 56 4YY 0.21007 -0.04483 -0.04260 0.00017 -0.09025 57 4ZZ 0.06904 -0.01537 0.18619 -0.01203 0.29468 58 4XY 0.19712 -0.16754 -0.24610 0.59338 -0.04872 59 4XZ -0.00012 0.11063 -0.25468 0.12024 0.08555 60 4YZ 0.18274 -0.02657 0.08838 0.00180 0.03499 61 5 C 1S 0.00000 0.00615 0.00000 0.00004 0.00000 62 2S 0.00000 0.05821 0.00000 -0.01155 0.00000 63 2PX 0.00000 -0.03104 0.00000 -0.08909 0.00000 64 2PY 0.00000 0.02457 0.00000 -0.01615 0.00000 65 2PZ 0.13868 0.00000 0.14925 0.00000 0.23244 66 3S 0.00000 -0.06358 0.00000 0.01598 0.00000 67 3PX 0.00000 -0.21256 0.00000 -0.01951 0.00000 68 3PY 0.00000 -0.70738 0.00000 -0.09538 0.00000 69 3PZ 2.28941 0.00000 1.22432 0.00000 0.71279 70 4XX 0.00000 0.08721 0.00000 0.00254 0.00000 71 4YY 0.00000 -0.03855 0.00000 -0.00826 0.00000 72 4ZZ 0.00000 0.00269 0.00000 0.00733 0.00000 73 4XY 0.00000 -0.18188 0.00000 0.06826 0.00000 74 4XZ 0.08896 0.00000 -0.56344 0.00000 0.24218 75 4YZ 0.03328 0.00000 0.01957 0.00000 -0.18397 76 6 C 1S 0.03588 0.00584 0.01870 0.00104 0.02310 77 2S 0.51535 0.06541 0.24329 0.00736 0.13078 78 2PX -0.00835 -0.01205 0.06273 -0.05788 -0.05090 79 2PY -0.26963 0.02260 -0.12767 0.00061 -0.05619 80 2PZ -0.03732 -0.01097 -0.01705 0.00198 0.04499 81 3S -1.94051 -0.39249 -0.94365 -0.06196 -0.65505 82 3PX 0.07174 0.21648 0.04186 -0.10807 -0.04671 83 3PY -0.41516 0.16788 -0.56420 0.01305 -0.61334 84 3PZ 1.08549 0.26273 0.58431 0.03195 0.43188 85 4XX 0.36172 0.05990 0.18913 0.01061 0.22155 86 4YY -0.21007 -0.04483 0.04260 0.00017 0.09025 87 4ZZ -0.06904 -0.01537 -0.18619 -0.01203 -0.29468 88 4XY -0.19712 -0.16754 0.24610 0.59338 0.04872 89 4XZ -0.00012 -0.11063 -0.25468 -0.12024 0.08555 90 4YZ 0.18274 0.02657 0.08838 -0.00180 0.03499 91 7 H 1S -0.01335 -0.01794 0.08853 0.00520 0.17343 92 2S -0.14010 -0.08071 -0.05924 -0.00870 -0.06922 93 8 N 1S 0.00000 -0.01939 0.00000 -0.00376 0.00000 94 2S 0.00000 -0.18026 0.00000 -0.02105 0.00000 95 2PX 0.00000 -0.01891 0.00000 -0.00009 0.00000 96 2PY 0.00000 0.00291 0.00000 -0.00157 0.00000 97 2PZ 0.02545 0.00000 0.01414 0.00000 0.00145 98 3S 0.00000 0.87480 0.00000 0.11857 0.00000 99 3PX 0.00000 0.00398 0.00000 0.00038 0.00000 100 3PY 0.00000 -0.18635 0.00000 -0.04201 0.00000 101 3PZ -0.90358 0.00000 -0.00137 0.00000 0.72597 102 4XX 0.00000 -0.19539 0.00000 -0.02883 0.00000 103 4YY 0.00000 -0.04892 0.00000 0.01903 0.00000 104 4ZZ 0.00000 0.21719 0.00000 -0.00445 0.00000 105 4XY 0.00000 -0.34173 0.00000 -0.02091 0.00000 106 4XZ 0.40608 0.00000 -0.07668 0.00000 -0.66829 107 4YZ 0.05555 0.00000 0.39995 0.00000 0.61869 108 9 H 1S -0.30457 -0.21895 0.22422 -0.01360 0.69296 109 2S -0.14897 0.01565 -0.06758 -0.00008 -0.00632 110 10 H 1S 0.30457 -0.21895 -0.22422 -0.01360 -0.69296 111 2S 0.14897 0.01565 0.06758 -0.00008 0.00632 112 11 H 1S 0.01335 -0.01794 -0.08853 0.00520 -0.17343 113 2S 0.14010 -0.08071 0.05924 -0.00870 0.06922 114 12 H 1S 0.02380 0.00635 0.04304 -0.00051 0.07815 115 2S 0.08347 0.01378 0.00971 0.00022 -0.02776 116 13 H 1S 0.00000 0.02618 0.00000 -0.00237 0.00000 117 2S 0.00000 0.00545 0.00000 0.00212 0.00000 118 14 H 1S -0.02380 0.00635 -0.04304 -0.00051 -0.07815 119 2S -0.08347 0.01378 -0.00971 0.00022 0.02776 101 102 103 104 105 V V V V V Eigenvalues -- 2.46403 2.48852 2.58311 2.59246 2.67597 1 1 C 1S -0.00453 -0.00906 -0.06981 0.05626 0.01026 2 2S 0.04012 0.01288 -0.23116 0.19278 -0.00371 3 2PX 0.01126 -0.00485 0.00292 0.00097 -0.00278 4 2PY 0.01023 -0.07311 0.15417 0.17876 -0.01115 5 2PZ 0.00270 -0.02960 -0.07450 0.24568 0.05316 6 3S -0.73649 -1.02242 2.66583 -3.12904 -0.45750 7 3PX 0.12514 -0.07776 -0.00356 -0.00885 -0.00320 8 3PY -0.40284 -0.58204 0.80197 -0.49695 -0.04291 9 3PZ 0.25121 0.26794 -1.04185 1.49355 0.16023 10 4XX -0.06812 -0.11554 -0.54814 0.40743 0.06596 11 4YY -0.09433 -0.13803 0.32857 -0.14287 -0.01208 12 4ZZ 0.14502 0.22787 0.27974 -0.28428 -0.08030 13 4XY 0.07949 -0.04188 -0.07392 -0.00273 -0.45722 14 4XZ -0.14145 0.10438 -0.04245 0.00949 -0.25533 15 4YZ 0.04623 0.09083 -0.20822 -0.10566 -0.03946 16 2 C 1S 0.00703 0.01782 0.00000 -0.10367 0.00000 17 2S -0.04061 -0.04717 0.00000 -0.39179 0.00000 18 2PX -0.01392 0.01494 0.00000 0.00168 0.00000 19 2PY -0.04041 -0.08267 0.00000 0.13408 0.00000 20 2PZ 0.00000 0.00000 -0.24369 0.00000 0.09554 21 3S 0.21214 0.05563 0.00000 4.25143 0.00000 22 3PX -0.11297 0.07055 0.00000 0.00875 0.00000 23 3PY 0.28532 0.23644 0.00000 2.29906 0.00000 24 3PZ 0.00000 0.00000 -0.76342 0.00000 0.23971 25 4XX 0.11367 0.21403 0.00000 -0.76745 0.00000 26 4YY -0.22038 -0.25695 0.00000 0.22093 0.00000 27 4ZZ 0.07468 0.00251 0.00000 0.50565 0.00000 28 4XY -0.13765 0.09273 0.00000 0.00818 0.00000 29 4XZ 0.00000 0.00000 -0.09157 0.00000 -0.51549 30 4YZ 0.00000 0.00000 -0.45506 0.00000 0.17711 31 3 C 1S -0.00453 -0.00906 0.06981 0.05626 -0.01026 32 2S 0.04012 0.01288 0.23116 0.19278 0.00371 33 2PX 0.01126 -0.00485 -0.00292 0.00097 0.00278 34 2PY 0.01023 -0.07311 -0.15417 0.17876 0.01115 35 2PZ -0.00270 0.02960 -0.07450 -0.24568 0.05316 36 3S -0.73649 -1.02242 -2.66583 -3.12904 0.45750 37 3PX 0.12514 -0.07776 0.00356 -0.00885 0.00320 38 3PY -0.40284 -0.58204 -0.80197 -0.49695 0.04291 39 3PZ -0.25121 -0.26794 -1.04185 -1.49355 0.16023 40 4XX -0.06812 -0.11554 0.54814 0.40743 -0.06596 41 4YY -0.09433 -0.13803 -0.32857 -0.14287 0.01208 42 4ZZ 0.14502 0.22787 -0.27974 -0.28428 0.08030 43 4XY 0.07949 -0.04188 0.07392 -0.00273 0.45722 44 4XZ 0.14145 -0.10438 -0.04245 -0.00949 -0.25533 45 4YZ -0.04623 -0.09083 -0.20822 0.10566 -0.03946 46 4 C 1S -0.02481 -0.04144 -0.07046 0.01464 0.00166 47 2S -0.16761 -0.26037 -0.33148 -0.07914 0.04882 48 2PX -0.03005 0.02699 -0.00366 0.00197 -0.00013 49 2PY 0.01640 0.02760 -0.13096 -0.25856 0.01870 50 2PZ 0.04030 0.08466 0.01507 -0.17520 0.04386 51 3S 1.86398 2.92665 3.14333 0.76855 -0.22595 52 3PX -0.16345 0.07216 -0.01344 0.00509 -0.00132 53 3PY -0.41245 -0.75918 -0.69195 -0.74418 0.20882 54 3PZ 1.04787 1.69509 1.11543 0.30185 -0.05909 55 4XX -0.17296 -0.30210 -0.53979 0.14357 0.00666 56 4YY -0.09578 -0.05198 0.40843 0.01929 -0.07718 57 4ZZ 0.30161 0.40283 0.14985 -0.11157 0.08205 58 4XY 0.05873 -0.02425 0.05434 0.00083 0.46534 59 4XZ -0.30100 0.22275 0.01559 0.02113 0.26279 60 4YZ -0.11734 -0.10555 -0.27255 -0.33453 0.05835 61 5 C 1S 0.02322 0.03020 0.00000 -0.08463 0.00000 62 2S 0.49744 0.59806 0.00000 0.20030 0.00000 63 2PX -0.00133 0.02347 0.00000 0.01433 0.00000 64 2PY 0.33457 0.35464 0.00000 0.12926 0.00000 65 2PZ 0.00000 0.00000 0.04096 0.00000 0.08244 66 3S -1.49099 -2.04268 0.00000 1.79463 0.00000 67 3PX 0.15747 0.06004 0.00000 0.02991 0.00000 68 3PY 2.32499 4.04105 0.00000 1.16291 0.00000 69 3PZ 0.00000 0.00000 1.48317 0.00000 -0.06057 70 4XX 0.10322 0.16620 0.00000 -0.69276 0.00000 71 4YY 0.00537 0.00289 0.00000 0.29400 0.00000 72 4ZZ -0.08624 -0.21796 0.00000 0.33282 0.00000 73 4XY -0.62967 0.58432 0.00000 0.07964 0.00000 74 4XZ 0.00000 0.00000 0.02447 0.00000 0.54852 75 4YZ 0.00000 0.00000 -0.24049 0.00000 -0.12788 76 6 C 1S -0.02481 -0.04144 0.07046 0.01464 -0.00166 77 2S -0.16761 -0.26037 0.33148 -0.07914 -0.04882 78 2PX -0.03005 0.02699 0.00366 0.00197 0.00013 79 2PY 0.01640 0.02760 0.13096 -0.25856 -0.01870 80 2PZ -0.04030 -0.08466 0.01507 0.17520 0.04386 81 3S 1.86398 2.92665 -3.14333 0.76855 0.22595 82 3PX -0.16345 0.07216 0.01344 0.00509 0.00132 83 3PY -0.41245 -0.75918 0.69195 -0.74418 -0.20882 84 3PZ -1.04787 -1.69509 1.11543 -0.30185 -0.05909 85 4XX -0.17296 -0.30210 0.53979 0.14357 -0.00666 86 4YY -0.09578 -0.05198 -0.40843 0.01929 0.07718 87 4ZZ 0.30161 0.40283 -0.14985 -0.11157 -0.08205 88 4XY 0.05873 -0.02425 -0.05434 0.00083 -0.46534 89 4XZ 0.30100 -0.22275 0.01559 -0.02113 0.26279 90 4YZ 0.11734 0.10555 -0.27255 0.33453 0.05835 91 7 H 1S -0.14103 -0.15083 0.25167 -0.04706 0.01264 92 2S 0.33858 0.55029 -0.33910 0.19044 0.02234 93 8 N 1S 0.01806 0.04852 0.00000 0.04861 0.00000 94 2S 0.36589 0.65348 0.00000 0.37606 0.00000 95 2PX 0.02848 0.01512 0.00000 0.01090 0.00000 96 2PY -0.05367 -0.05845 0.00000 0.08107 0.00000 97 2PZ 0.00000 0.00000 0.02070 0.00000 -0.00518 98 3S -1.57243 -3.08435 0.00000 -1.99372 0.00000 99 3PX 0.04249 -0.06810 0.00000 0.06879 0.00000 100 3PY 1.08620 1.59368 0.00000 0.98128 0.00000 101 3PZ 0.00000 0.00000 -0.47767 0.00000 0.28818 102 4XX 0.13213 0.41200 0.00000 0.38026 0.00000 103 4YY -0.52013 -0.58600 0.00000 -0.51278 0.00000 104 4ZZ 0.40685 0.21680 0.00000 0.20622 0.00000 105 4XY -0.55094 0.38560 0.00000 0.00653 0.00000 106 4XZ 0.00000 0.00000 0.14281 0.00000 -0.25029 107 4YZ 0.00000 0.00000 -0.08566 0.00000 0.10574 108 9 H 1S -0.16268 0.14045 -0.15875 0.07019 0.19927 109 2S -0.09703 -0.19013 -0.03589 -0.00340 0.01691 110 10 H 1S -0.16268 0.14045 0.15875 0.07019 -0.19927 111 2S -0.09703 -0.19013 0.03589 -0.00340 -0.01691 112 11 H 1S -0.14103 -0.15083 -0.25167 -0.04706 -0.01264 113 2S 0.33858 0.55029 0.33910 0.19044 -0.02234 114 12 H 1S -0.05413 -0.06645 0.24784 0.07988 -0.02142 115 2S -0.05825 -0.05618 -0.40000 -0.34240 0.04677 116 13 H 1S 0.16417 0.18795 0.00000 -0.09677 0.00000 117 2S 0.01244 -0.01369 0.00000 0.55386 0.00000 118 14 H 1S -0.05413 -0.06645 -0.24784 0.07988 0.02142 119 2S -0.05825 -0.05618 0.40000 -0.34240 -0.04677 106 107 108 109 110 V V V V V Eigenvalues -- 2.72841 2.74131 2.74240 2.82786 2.88708 1 1 C 1S 0.03251 -0.03616 -0.02820 0.03038 -0.08844 2 2S 0.19370 -0.08858 -0.35616 -0.14037 -0.49760 3 2PX 0.00050 0.00158 -0.00036 0.00153 0.00072 4 2PY -0.41278 0.28432 -0.14573 0.06096 0.01401 5 2PZ -0.11430 0.16510 -0.03177 0.25155 -0.12328 6 3S -2.89147 0.78712 2.92683 -0.99314 6.21177 7 3PX 0.00382 -0.00354 -0.00601 0.00309 -0.00034 8 3PY -1.28560 0.65912 0.10057 0.85767 1.91308 9 3PZ 0.82133 -0.54197 -2.00636 0.85449 -2.95300 10 4XX 0.18577 -0.22586 -0.14078 0.18041 -0.42628 11 4YY -0.31567 0.47491 -0.50612 0.15904 0.37197 12 4ZZ 0.02795 -0.35533 0.64541 -0.38981 0.08846 13 4XY 0.00292 0.02083 -0.00276 0.03457 -0.00014 14 4XZ -0.00073 0.01297 -0.00078 0.01764 0.00411 15 4YZ 0.47790 0.33109 0.09598 -0.54646 0.01659 16 2 C 1S -0.00139 0.00000 0.05700 0.00000 0.07723 17 2S -0.39907 0.00000 0.20204 0.00000 0.44232 18 2PX 0.00028 0.00000 -0.00134 0.00000 0.00164 19 2PY -0.16965 0.00000 -0.22405 0.00000 -0.10484 20 2PZ 0.00000 -0.18870 0.00000 0.57483 0.00000 21 3S 1.52097 0.00000 -4.24908 0.00000 -5.87664 22 3PX -0.00212 0.00000 0.00272 0.00000 -0.00390 23 3PY 1.17590 0.00000 -1.88485 0.00000 -3.48819 24 3PZ 0.00000 0.38624 0.00000 1.58333 0.00000 25 4XX 0.00715 0.00000 0.32795 0.00000 0.35803 26 4YY 0.51288 0.00000 -0.56483 0.00000 -0.00636 27 4ZZ -0.52933 0.00000 0.08050 0.00000 -0.37824 28 4XY -0.00054 0.00000 -0.00072 0.00000 0.00066 29 4XZ 0.00000 0.02425 0.00000 0.03354 0.00000 30 4YZ 0.00000 0.38994 0.00000 0.83313 0.00000 31 3 C 1S 0.03251 0.03616 -0.02820 -0.03038 -0.08844 32 2S 0.19370 0.08858 -0.35616 0.14037 -0.49760 33 2PX 0.00050 -0.00158 -0.00036 -0.00153 0.00072 34 2PY -0.41278 -0.28432 -0.14573 -0.06096 0.01401 35 2PZ 0.11430 0.16510 0.03177 0.25155 0.12328 36 3S -2.89147 -0.78712 2.92683 0.99314 6.21177 37 3PX 0.00382 0.00354 -0.00601 -0.00309 -0.00034 38 3PY -1.28560 -0.65912 0.10057 -0.85767 1.91308 39 3PZ -0.82133 -0.54197 2.00636 0.85449 2.95300 40 4XX 0.18577 0.22586 -0.14078 -0.18041 -0.42628 41 4YY -0.31567 -0.47491 -0.50612 -0.15904 0.37197 42 4ZZ 0.02795 0.35533 0.64541 0.38981 0.08846 43 4XY 0.00292 -0.02083 -0.00276 -0.03457 -0.00014 44 4XZ 0.00073 0.01297 0.00078 0.01764 -0.00411 45 4YZ -0.47790 0.33109 -0.09598 -0.54646 -0.01659 46 4 C 1S -0.05492 -0.06569 0.04264 0.00814 0.07707 47 2S -0.13105 -0.01775 0.35377 0.16459 0.51296 48 2PX -0.00001 0.00159 -0.00242 -0.00715 0.00098 49 2PY -0.08453 -0.18000 -0.35449 0.02943 0.16158 50 2PZ 0.12580 0.12755 -0.16266 0.19241 -0.01105 51 3S 3.21519 2.68027 -3.15903 -0.12804 -6.00850 52 3PX -0.01144 -0.00920 0.02121 0.00136 -0.00602 53 3PY -1.46914 0.14821 0.30924 -0.37062 1.71064 54 3PZ 1.03422 1.12352 -2.25514 -0.43189 -2.74625 55 4XX -0.31480 -0.39463 0.22059 0.03661 0.37464 56 4YY 0.63885 0.35450 0.29117 -0.13412 -0.18376 57 4ZZ -0.30673 0.03212 -0.46149 0.25615 -0.26369 58 4XY 0.00191 -0.02710 -0.00122 -0.04719 0.00287 59 4XZ -0.00710 -0.01707 0.00205 -0.03729 0.00459 60 4YZ -0.11179 0.58961 -0.32837 -0.18644 0.17343 61 5 C 1S 0.03243 0.00000 -0.07007 0.00000 -0.12060 62 2S 0.36825 0.00000 -0.23993 0.00000 -0.28731 63 2PX -0.00074 0.00000 -0.00239 0.00000 0.01636 64 2PY 0.03292 0.00000 -0.36223 0.00000 0.30898 65 2PZ 0.00000 0.45916 0.00000 0.00341 0.00000 66 3S -2.03969 0.00000 4.31842 0.00000 7.10247 67 3PX 0.02927 0.00000 -0.06357 0.00000 0.04618 68 3PY 1.78693 0.00000 -2.78082 0.00000 -2.04955 69 3PZ 0.00000 2.06431 0.00000 -0.46116 0.00000 70 4XX 0.17773 0.00000 -0.35517 0.00000 -0.63762 71 4YY 0.36433 0.00000 -0.08201 0.00000 0.90015 72 4ZZ -0.42545 0.00000 0.54563 0.00000 -0.35260 73 4XY -0.00928 0.00000 -0.02307 0.00000 0.05449 74 4XZ 0.00000 -0.03869 0.00000 -0.09359 0.00000 75 4YZ 0.00000 -0.44052 0.00000 -0.59595 0.00000 76 6 C 1S -0.05492 0.06569 0.04264 -0.00814 0.07707 77 2S -0.13105 0.01775 0.35377 -0.16459 0.51296 78 2PX -0.00001 -0.00159 -0.00242 0.00715 0.00098 79 2PY -0.08453 0.18000 -0.35449 -0.02943 0.16158 80 2PZ -0.12580 0.12755 0.16266 0.19241 0.01105 81 3S 3.21519 -2.68027 -3.15903 0.12804 -6.00850 82 3PX -0.01144 0.00920 0.02121 -0.00136 -0.00602 83 3PY -1.46914 -0.14821 0.30924 0.37062 1.71064 84 3PZ -1.03422 1.12352 2.25514 -0.43189 2.74625 85 4XX -0.31480 0.39463 0.22059 -0.03661 0.37464 86 4YY 0.63885 -0.35450 0.29117 0.13412 -0.18376 87 4ZZ -0.30673 -0.03212 -0.46149 -0.25615 -0.26369 88 4XY 0.00191 0.02710 -0.00122 0.04719 0.00287 89 4XZ 0.00710 -0.01707 -0.00205 -0.03729 -0.00459 90 4YZ 0.11179 0.58961 0.32837 -0.18644 -0.17343 91 7 H 1S 0.02444 -0.14211 -0.05992 0.13645 0.08746 92 2S 0.33793 -0.08431 -0.47803 -0.04143 -0.72015 93 8 N 1S 0.00312 0.00000 -0.01048 0.00000 0.07131 94 2S -0.05025 0.00000 -0.12555 0.00000 0.15950 95 2PX 0.00091 0.00000 -0.01748 0.00000 0.02118 96 2PY 0.12095 0.00000 -0.00788 0.00000 0.25415 97 2PZ 0.00000 0.01754 0.00000 0.01266 0.00000 98 3S -0.48343 0.00000 0.92271 0.00000 -1.24886 99 3PX -0.01178 0.00000 0.05748 0.00000 -0.00845 100 3PY 0.24885 0.00000 -0.56703 0.00000 0.98110 101 3PZ 0.00000 -0.45438 0.00000 -0.01760 0.00000 102 4XX -0.03683 0.00000 -0.04696 0.00000 0.41780 103 4YY -0.23958 0.00000 0.18136 0.00000 -0.70189 104 4ZZ 0.21030 0.00000 -0.11345 0.00000 0.43650 105 4XY -0.06483 0.00000 0.02012 0.00000 -0.05890 106 4XZ 0.00000 0.08965 0.00000 0.13677 0.00000 107 4YZ 0.00000 0.01573 0.00000 -0.47363 0.00000 108 9 H 1S -0.09103 -0.08558 0.02513 -0.21509 -0.01996 109 2S 0.00418 -0.04656 0.14100 0.06697 -0.03225 110 10 H 1S -0.09103 0.08558 0.02513 0.21509 -0.01996 111 2S 0.00418 0.04656 0.14100 -0.06697 -0.03225 112 11 H 1S 0.02444 0.14211 -0.05992 -0.13645 0.08746 113 2S 0.33793 0.08431 -0.47803 0.04143 -0.72015 114 12 H 1S 0.19818 -0.25071 -0.09263 0.06773 0.03031 115 2S -0.36390 -0.09373 0.41774 0.05287 0.78147 116 13 H 1S -0.21551 0.00000 0.28201 0.00000 -0.12073 117 2S 0.35221 0.00000 -0.52214 0.00000 -0.74253 118 14 H 1S 0.19818 0.25071 -0.09263 -0.06773 0.03031 119 2S -0.36390 0.09373 0.41774 -0.05287 0.78147 111 112 113 114 115 V V V V V Eigenvalues -- 3.08667 3.42052 3.83612 4.09411 4.12516 1 1 C 1S 0.00297 -0.07463 -0.00938 -0.19073 0.24192 2 2S -0.02961 -0.02687 0.05996 1.32115 -1.48275 3 2PX 0.00054 -0.00032 -0.00394 0.00030 -0.00018 4 2PY -0.32968 0.06084 0.02787 0.03276 -0.06989 5 2PZ -0.14926 -0.08525 -0.02463 -0.04333 -0.07394 6 3S -0.15260 3.96857 0.91895 0.31337 -0.70621 7 3PX -0.00013 -0.00297 0.01525 -0.00142 0.00105 8 3PY -1.31705 1.06901 0.22956 -0.05616 0.01947 9 3PZ -0.71377 -1.87305 -0.28604 0.07448 0.12161 10 4XX 0.01637 -0.31360 -0.02113 -0.73910 0.94023 11 4YY -0.46692 0.39236 -0.03846 -0.68790 0.85135 12 4ZZ 0.43492 -0.21278 -0.02883 -0.73736 0.96261 13 4XY 0.00576 -0.00124 0.00023 -0.00010 0.00033 14 4XZ 0.00319 0.00052 -0.00201 0.00018 -0.00015 15 4YZ 0.26733 0.57837 -0.00121 0.04418 0.03369 16 2 C 1S 0.00000 0.07143 -0.00912 -0.18483 0.00000 17 2S 0.00000 0.07581 0.18814 1.26599 0.00000 18 2PX 0.00000 -0.00063 0.00023 0.00002 0.00000 19 2PY 0.00000 -0.10344 0.01519 0.05859 0.00000 20 2PZ -0.29966 0.00000 0.00000 0.00000 -0.18448 21 3S 0.00000 -3.91043 -0.59257 0.38075 0.00000 22 3PX 0.00000 0.00031 -0.00995 0.00077 0.00000 23 3PY 0.00000 -2.21816 -0.40819 -0.03376 0.00000 24 3PZ -1.41001 0.00000 0.00000 0.00000 0.13556 25 4XX 0.00000 0.29887 -0.04043 -0.71437 0.00000 26 4YY 0.00000 0.46879 -0.07447 -0.71812 0.00000 27 4ZZ 0.00000 -0.68324 -0.08413 -0.64645 0.00000 28 4XY 0.00000 0.00061 -0.00145 0.00012 0.00000 29 4XZ 0.00435 0.00000 0.00000 0.00000 -0.00027 30 4YZ -0.54423 0.00000 0.00000 0.00000 -0.14548 31 3 C 1S -0.00297 -0.07463 -0.00938 -0.19073 -0.24192 32 2S 0.02961 -0.02687 0.05996 1.32115 1.48275 33 2PX -0.00054 -0.00032 -0.00394 0.00030 0.00018 34 2PY 0.32968 0.06084 0.02787 0.03276 0.06989 35 2PZ -0.14926 0.08525 0.02463 0.04333 -0.07394 36 3S 0.15260 3.96857 0.91895 0.31337 0.70621 37 3PX 0.00013 -0.00297 0.01525 -0.00142 -0.00105 38 3PY 1.31705 1.06901 0.22956 -0.05616 -0.01947 39 3PZ -0.71377 1.87305 0.28604 -0.07448 0.12161 40 4XX -0.01637 -0.31360 -0.02113 -0.73910 -0.94023 41 4YY 0.46692 0.39236 -0.03846 -0.68790 -0.85135 42 4ZZ -0.43492 -0.21278 -0.02883 -0.73736 -0.96261 43 4XY -0.00576 -0.00124 0.00023 -0.00010 -0.00033 44 4XZ 0.00319 -0.00052 0.00201 -0.00018 -0.00015 45 4YZ 0.26733 -0.57837 0.00121 -0.04418 0.03369 46 4 C 1S 0.00071 0.07535 0.02351 -0.19665 -0.24384 47 2S 0.04046 0.02826 0.10129 1.32922 1.51065 48 2PX -0.00253 -0.00118 0.00719 -0.00087 -0.00083 49 2PY 0.34546 0.06210 0.00941 -0.03289 -0.06672 50 2PZ 0.25080 -0.08269 0.00855 0.03888 -0.07180 51 3S -0.09104 -3.89063 -1.41607 0.44600 0.63745 52 3PX -0.00067 0.01284 -0.01823 0.00209 0.00214 53 3PY 1.37364 1.14502 0.58732 0.01056 -0.01451 54 3PZ 0.76387 -1.91100 -0.87684 -0.03946 0.06642 55 4XX 0.00009 0.31539 0.10354 -0.76120 -0.94969 56 4YY -0.53649 -0.39434 0.05103 -0.71949 -0.86911 57 4ZZ 0.58899 0.21508 -0.04527 -0.74313 -0.97221 58 4XY -0.01067 0.00014 -0.00545 0.00009 -0.00016 59 4XZ -0.01003 0.00085 0.00266 -0.00063 0.00026 60 4YZ 0.34730 -0.56693 0.05876 0.02186 -0.03316 61 5 C 1S 0.00000 -0.04841 -0.06052 -0.17626 0.00000 62 2S 0.00000 -0.23013 0.21609 1.22466 0.00000 63 2PX 0.00000 -0.00146 0.01502 -0.00469 0.00000 64 2PY 0.00000 -0.17383 0.22862 -0.11352 0.00000 65 2PZ 0.38979 0.00000 0.00000 0.00000 -0.17605 66 3S 0.00000 3.51286 -0.15037 0.23547 0.00000 67 3PX 0.00000 -0.03863 -0.01790 -0.00117 0.00000 68 3PY 0.00000 -2.49904 -2.77163 0.03722 0.00000 69 3PZ 1.53483 0.00000 0.00000 0.00000 0.01908 70 4XX 0.00000 -0.18410 -0.18359 -0.68167 0.00000 71 4YY 0.00000 -0.48987 0.04312 -0.78633 0.00000 72 4ZZ 0.00000 0.76232 -0.22135 -0.57583 0.00000 73 4XY 0.00000 -0.01111 0.02332 -0.00754 0.00000 74 4XZ -0.03100 0.00000 0.00000 0.00000 -0.00001 75 4YZ -0.94623 0.00000 0.00000 0.00000 0.14642 76 6 C 1S -0.00071 0.07535 0.02351 -0.19665 0.24384 77 2S -0.04046 0.02826 0.10129 1.32922 -1.51065 78 2PX 0.00253 -0.00118 0.00719 -0.00087 0.00083 79 2PY -0.34546 0.06210 0.00941 -0.03289 0.06672 80 2PZ 0.25080 0.08269 -0.00855 -0.03888 -0.07180 81 3S 0.09104 -3.89063 -1.41607 0.44600 -0.63745 82 3PX 0.00067 0.01284 -0.01823 0.00209 -0.00214 83 3PY -1.37364 1.14502 0.58732 0.01056 0.01451 84 3PZ 0.76387 1.91100 0.87684 0.03946 0.06642 85 4XX -0.00009 0.31539 0.10354 -0.76120 0.94969 86 4YY 0.53649 -0.39434 0.05103 -0.71949 0.86911 87 4ZZ -0.58899 0.21508 -0.04527 -0.74313 0.97221 88 4XY 0.01067 0.00014 -0.00545 0.00009 0.00016 89 4XZ -0.01003 -0.00085 -0.00266 0.00063 0.00026 90 4YZ 0.34730 0.56693 -0.05876 -0.02186 -0.03316 91 7 H 1S 0.01031 -0.26429 -0.01580 0.08509 -0.10008 92 2S -0.01155 -0.38258 -0.26152 -0.17999 0.15632 93 8 N 1S 0.00000 -0.01683 -0.51913 0.02842 0.00000 94 2S 0.00000 0.04012 0.79786 -0.04127 0.00000 95 2PX 0.00000 -0.00934 0.06879 -0.00789 0.00000 96 2PY 0.00000 -0.13932 0.09623 -0.08218 0.00000 97 2PZ 0.00555 0.00000 0.00000 0.00000 -0.00695 98 3S 0.00000 0.78945 5.47989 -0.28852 0.00000 99 3PX 0.00000 0.00960 -0.31614 0.02070 0.00000 100 3PY 0.00000 -0.35923 -0.97370 -0.03551 0.00000 101 3PZ -0.07034 0.00000 0.00000 0.00000 0.04618 102 4XX 0.00000 -0.03041 -1.67869 0.08315 0.00000 103 4YY 0.00000 0.19077 -1.55938 0.23248 0.00000 104 4ZZ 0.00000 -0.16012 -1.61140 0.06054 0.00000 105 4XY 0.00000 0.03600 0.00254 0.01045 0.00000 106 4XZ 0.05653 0.00000 0.00000 0.00000 -0.00483 107 4YZ -0.37282 0.00000 0.00000 0.00000 -0.00744 108 9 H 1S -0.10803 0.04434 0.06991 0.00185 0.00631 109 2S 0.01481 0.03871 -0.54395 0.04419 0.01636 110 10 H 1S 0.10803 0.04434 0.06991 0.00185 -0.00631 111 2S -0.01481 0.03871 -0.54395 0.04419 -0.01636 112 11 H 1S -0.01031 -0.26429 -0.01580 0.08509 0.10008 113 2S 0.01155 -0.38258 -0.26152 -0.17999 -0.15632 114 12 H 1S 0.00630 0.25680 0.00734 0.09008 0.09886 115 2S 0.00549 0.34145 0.02433 -0.18266 -0.14748 116 13 H 1S 0.00000 -0.26249 -0.00341 0.08679 0.00000 117 2S 0.00000 -0.38135 -0.11896 -0.16096 0.00000 118 14 H 1S -0.00630 0.25680 0.00734 0.09008 -0.09886 119 2S -0.00549 0.34145 0.02433 -0.18266 0.14748 116 117 118 119 V V V V Eigenvalues -- 4.13772 4.33771 4.36893 4.69948 1 1 C 1S -0.13637 -0.24607 0.16250 0.20102 2 2S 0.82655 1.43054 -0.91532 -0.93468 3 2PX 0.00010 0.00010 0.00006 -0.00014 4 2PY -0.17010 -0.15113 -0.07969 0.07840 5 2PZ -0.06733 0.07247 -0.15785 -0.12590 6 3S 0.22897 1.57335 -1.11775 -3.61809 7 3PX 0.00055 -0.00009 -0.00071 0.00115 8 3PY 0.09907 0.24391 -0.00755 -0.75167 9 3PZ 0.07715 -0.25275 0.31192 1.31368 10 4XX -0.53218 -0.91666 0.60388 0.67799 11 4YY -0.61904 -1.18253 0.65738 0.99126 12 4ZZ -0.40844 -0.96861 0.75514 0.82188 13 4XY 0.00016 0.00008 0.00020 0.00036 14 4XZ 0.00031 0.00005 -0.00014 -0.00003 15 4YZ 0.05123 -0.06869 0.14265 0.15234 16 2 C 1S -0.29651 0.00000 -0.28040 -0.20396 17 2S 1.79640 0.00000 1.63415 0.91913 18 2PX 0.00020 0.00000 -0.00027 -0.00006 19 2PY -0.04302 0.00000 -0.16579 -0.15645 20 2PZ 0.00000 0.19142 0.00000 0.00000 21 3S 1.01702 0.00000 1.94147 3.54964 22 3PX -0.00046 0.00000 0.00089 0.00052 23 3PY 0.17636 0.00000 0.44287 1.54161 24 3PZ 0.00000 -0.20099 0.00000 0.00000 25 4XX -1.15249 0.00000 -1.03772 -0.69340 26 4YY -1.12753 0.00000 -1.11578 -0.74908 27 4ZZ -1.08761 0.00000 -1.37837 -1.04717 28 4XY -0.00010 0.00000 -0.00010 -0.00009 29 4XZ 0.00000 0.00022 0.00000 0.00000 30 4YZ 0.00000 0.15057 0.00000 0.00000 31 3 C 1S -0.13637 0.24607 0.16250 0.20102 32 2S 0.82655 -1.43054 -0.91532 -0.93468 33 2PX 0.00010 -0.00010 0.00006 -0.00014 34 2PY -0.17010 0.15113 -0.07969 0.07840 35 2PZ 0.06733 0.07247 0.15785 0.12590 36 3S 0.22897 -1.57335 -1.11775 -3.61809 37 3PX 0.00055 0.00009 -0.00071 0.00115 38 3PY 0.09907 -0.24391 -0.00755 -0.75167 39 3PZ -0.07715 -0.25275 -0.31192 -1.31368 40 4XX -0.53218 0.91666 0.60388 0.67799 41 4YY -0.61904 1.18253 0.65738 0.99126 42 4ZZ -0.40844 0.96861 0.75514 0.82188 43 4XY 0.00016 -0.00008 0.00020 0.00036 44 4XZ -0.00031 0.00005 0.00014 0.00003 45 4YZ -0.05123 -0.06869 -0.14265 -0.15234 46 4 C 1S 0.15331 -0.24375 0.10891 -0.21891 47 2S -0.95949 1.40883 -0.65161 1.01380 48 2PX 0.00056 -0.00027 -0.00062 0.00046 49 2PY -0.13948 0.15684 0.11299 0.08045 50 2PZ -0.04428 -0.06624 0.13633 -0.14595 51 3S -0.25883 1.66104 -0.72287 3.78913 52 3PX -0.00325 0.00046 0.00231 -0.00392 53 3PY -0.01298 -0.20351 -0.04972 -0.83379 54 3PZ 0.19934 0.27483 -0.28876 1.48197 55 4XX 0.59396 -0.90842 0.40878 -0.74646 56 4YY 0.69627 -1.17012 0.40340 -1.05690 57 4ZZ 0.50672 -0.95190 0.56226 -0.89783 58 4XY 0.00022 -0.00027 0.00027 -0.00042 59 4XZ 0.00046 -0.00003 -0.00109 0.00068 60 4YZ -0.03766 -0.06053 0.09649 -0.16825 61 5 C 1S 0.25304 0.00000 -0.28426 0.24929 62 2S -1.55029 0.00000 1.69931 -1.19632 63 2PX 0.00593 0.00000 -0.00832 0.00581 64 2PY 0.03720 0.00000 0.05216 -0.10632 65 2PZ 0.00000 -0.18697 0.00000 0.00000 66 3S -0.53426 0.00000 1.42249 -3.65092 67 3PX 0.01282 0.00000 -0.00883 0.01393 68 3PY 0.74565 0.00000 -0.79793 2.08287 69 3PZ 0.00000 0.33181 0.00000 0.00000 70 4XX 0.97086 0.00000 -1.04978 0.84352 71 4YY 1.09169 0.00000 -1.31577 1.06249 72 4ZZ 0.86208 0.00000 -1.28204 1.23672 73 4XY 0.01215 0.00000 -0.01472 0.01091 74 4XZ 0.00000 -0.00017 0.00000 0.00000 75 4YZ 0.00000 0.14076 0.00000 0.00000 76 6 C 1S 0.15331 0.24375 0.10891 -0.21891 77 2S -0.95949 -1.40883 -0.65161 1.01380 78 2PX 0.00056 0.00027 -0.00062 0.00046 79 2PY -0.13948 -0.15684 0.11299 0.08045 80 2PZ 0.04428 -0.06624 -0.13633 0.14595 81 3S -0.25883 -1.66104 -0.72287 3.78913 82 3PX -0.00325 -0.00046 0.00231 -0.00392 83 3PY -0.01298 0.20351 -0.04972 -0.83379 84 3PZ -0.19934 0.27483 0.28876 -1.48197 85 4XX 0.59396 0.90842 0.40878 -0.74646 86 4YY 0.69627 1.17012 0.40340 -1.05690 87 4ZZ 0.50672 0.95190 0.56226 -0.89783 88 4XY 0.00022 0.00027 0.00027 -0.00042 89 4XZ -0.00046 -0.00003 0.00109 -0.00068 90 4YZ 0.03766 -0.06053 -0.09649 0.16825 91 7 H 1S -0.04531 -0.07581 -0.04368 0.09685 92 2S 0.18202 0.14766 0.02066 0.19823 93 8 N 1S 0.01109 0.00000 0.01822 -0.01131 94 2S 0.07280 0.00000 -0.16175 0.16030 95 2PX 0.00597 0.00000 -0.01241 0.01068 96 2PY 0.09743 0.00000 -0.10607 0.07610 97 2PZ 0.00000 -0.00088 0.00000 0.00000 98 3S -0.49123 0.00000 0.18210 -0.49587 99 3PX 0.01183 0.00000 0.00404 0.01029 100 3PY 0.31268 0.00000 -0.28577 0.30984 101 3PZ 0.00000 -0.03741 0.00000 0.00000 102 4XX 0.04827 0.00000 0.01549 -0.00057 103 4YY -0.20403 0.00000 0.34655 -0.26172 104 4ZZ 0.05174 0.00000 0.07035 -0.07341 105 4XY -0.01184 0.00000 0.01357 -0.01230 106 4XZ 0.00000 0.00537 0.00000 0.00000 107 4YZ 0.00000 -0.00291 0.00000 0.00000 108 9 H 1S 0.01063 -0.00673 -0.02621 0.02939 109 2S -0.02842 0.00491 0.06830 -0.06119 110 10 H 1S 0.01063 0.00673 -0.02621 0.02939 111 2S -0.02842 -0.00491 0.06830 -0.06119 112 11 H 1S -0.04531 0.07581 -0.04368 0.09685 113 2S 0.18202 -0.14766 0.02066 0.19823 114 12 H 1S 0.04860 -0.08065 -0.04824 -0.08299 115 2S -0.08717 0.14085 0.07373 -0.13317 116 13 H 1S 0.12629 0.00000 0.09101 0.08504 117 2S -0.17201 0.00000 -0.15819 0.15938 118 14 H 1S 0.04860 0.08065 -0.04824 -0.08299 119 2S -0.08717 -0.14085 0.07373 -0.13317 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.06365 0.33023 3 2PX -0.00005 0.00074 0.32598 4 2PY 0.00081 0.00093 0.00052 0.42023 5 2PZ 0.00047 -0.00685 -0.00021 0.00049 0.42429 6 3S -0.16837 0.25859 -0.00230 -0.00021 -0.00257 7 3PX 0.00013 0.00025 0.21875 0.00008 -0.00019 8 3PY 0.00246 -0.01498 0.00064 0.12581 0.00145 9 3PZ -0.00158 0.01971 0.00327 -0.00556 0.12205 10 4XX -0.01115 -0.01623 -0.00003 0.00015 -0.00066 11 4YY -0.01741 -0.00247 0.00004 0.01365 0.00195 12 4ZZ -0.01964 0.00129 0.00003 -0.01720 0.00555 13 4XY 0.00000 0.00003 0.00393 -0.00007 0.00004 14 4XZ 0.00001 -0.00002 -0.00619 0.00006 -0.00014 15 4YZ 0.00212 -0.00361 0.00005 0.00098 -0.01879 16 2 C 1S 0.01706 -0.03440 -0.00005 0.03995 0.06875 17 2S -0.03439 0.06005 0.00019 -0.08541 -0.13948 18 2PX -0.00004 0.00029 0.21117 -0.00065 -0.00003 19 2PY -0.04074 0.08004 -0.00024 -0.06915 -0.14156 20 2PZ -0.06886 0.14513 0.00003 -0.14856 -0.23240 21 3S 0.00485 0.02264 0.00115 -0.04508 -0.12581 22 3PX -0.00004 0.00015 0.13883 -0.00046 0.00017 23 3PY -0.00182 0.02162 0.00082 0.00422 -0.03041 24 3PZ -0.01027 0.02902 0.00214 -0.06983 -0.06849 25 4XX 0.00189 -0.00435 -0.00003 0.00257 0.00578 26 4YY 0.00072 -0.00240 0.00004 0.01223 0.00035 27 4ZZ -0.00433 0.00692 0.00003 -0.00840 0.00447 28 4XY 0.00000 0.00001 0.00602 0.00002 0.00003 29 4XZ -0.00001 0.00003 0.01057 0.00003 0.00001 30 4YZ -0.00494 0.01003 0.00005 0.00087 -0.01201 31 3 C 1S -0.00349 0.00946 0.00002 -0.00125 -0.01472 32 2S 0.00946 -0.02252 -0.00007 0.00511 0.03922 33 2PX 0.00002 -0.00007 -0.01339 -0.00012 0.00009 34 2PY -0.00125 0.00511 -0.00012 0.00226 -0.01132 35 2PZ 0.01472 -0.03922 -0.00009 0.01132 0.04969 36 3S -0.00703 -0.00615 -0.00235 -0.02729 0.04156 37 3PX 0.00001 -0.00004 -0.02137 -0.00008 0.00002 38 3PY -0.01014 0.01690 -0.00231 0.00758 -0.04242 39 3PZ -0.00125 -0.00849 0.00175 -0.01781 0.01239 40 4XX 0.00015 0.00003 0.00000 0.00009 0.00053 41 4YY 0.00120 -0.00226 0.00001 0.00255 0.00473 42 4ZZ -0.00212 0.00469 -0.00001 -0.00450 -0.01115 43 4XY 0.00000 0.00000 -0.00822 0.00003 0.00001 44 4XZ 0.00000 0.00002 0.00788 -0.00003 -0.00001 45 4YZ -0.00090 0.00218 -0.00002 -0.00146 -0.00292 46 4 C 1S -0.00331 0.00570 -0.00008 0.00272 -0.00768 47 2S 0.00553 -0.01161 -0.00019 -0.00633 0.01530 48 2PX 0.00001 -0.00017 -0.12880 0.00028 0.00003 49 2PY -0.00530 0.01176 0.00004 -0.01632 -0.02552 50 2PZ 0.00680 -0.01528 -0.00006 -0.02409 0.01130 51 3S 0.02645 -0.04015 -0.00234 -0.01895 0.06559 52 3PX -0.00006 0.00007 -0.11025 0.00056 -0.00015 53 3PY -0.01064 0.01661 -0.00525 0.00342 -0.01618 54 3PZ 0.01212 -0.01850 -0.00282 -0.01925 0.01426 55 4XX -0.00039 0.00047 0.00006 -0.00010 -0.00030 56 4YY -0.00001 0.00007 -0.00017 0.00152 0.00097 57 4ZZ -0.00002 -0.00017 -0.00016 -0.00155 -0.00092 58 4XY 0.00000 -0.00002 -0.00078 0.00001 -0.00001 59 4XZ 0.00000 0.00000 0.00085 0.00000 -0.00001 60 4YZ -0.00024 0.00081 -0.00009 -0.00134 -0.00105 61 5 C 1S -0.00363 0.00917 -0.00034 0.01534 -0.00570 62 2S 0.00974 -0.02139 0.00038 -0.04098 0.01322 63 2PX 0.00006 -0.00074 -0.01364 -0.00031 -0.00005 64 2PY -0.00933 0.02497 0.00099 0.03157 -0.01071 65 2PZ 0.00973 -0.02564 0.00077 -0.03181 0.01779 66 3S -0.00455 -0.01062 0.00232 -0.02833 0.05997 67 3PX 0.00044 -0.00132 -0.01686 -0.00194 0.00067 68 3PY 0.01313 -0.01687 0.00504 -0.05119 -0.00014 69 3PZ 0.00296 -0.01107 -0.01145 -0.00518 0.05206 70 4XX 0.00018 -0.00011 -0.00007 -0.00071 0.00009 71 4YY -0.00188 0.00427 0.00004 0.01067 -0.00079 72 4ZZ 0.00110 -0.00229 -0.00011 -0.00408 -0.00009 73 4XY -0.00002 -0.00006 -0.00294 0.00003 0.00001 74 4XZ 0.00000 0.00003 0.01154 -0.00001 0.00002 75 4YZ 0.00106 -0.00208 0.00020 -0.00642 0.00093 76 6 C 1S 0.01744 -0.03530 0.00008 -0.08121 0.00113 77 2S -0.03549 0.06233 0.00008 0.16962 0.00273 78 2PX -0.00009 0.00074 0.21698 0.00015 0.00013 79 2PY 0.07930 -0.16297 -0.00045 -0.31507 -0.00190 80 2PZ 0.00147 -0.00007 0.00038 -0.00085 0.01723 81 3S 0.00792 0.01872 0.00636 0.10777 -0.04258 82 3PX -0.00033 0.00114 0.14219 0.00110 0.00021 83 3PY 0.01111 -0.03734 0.00148 -0.09232 -0.01911 84 3PZ -0.00593 -0.00029 -0.00532 0.04279 0.03887 85 4XX 0.00184 -0.00426 -0.00013 -0.00591 0.00089 86 4YY -0.00649 0.01143 0.00025 0.00445 -0.00081 87 4ZZ 0.00299 -0.00718 0.00021 -0.01153 -0.00015 88 4XY -0.00001 -0.00001 -0.01189 0.00006 0.00000 89 4XZ 0.00000 0.00002 0.00008 0.00003 -0.00001 90 4YZ -0.00007 0.00056 -0.00014 0.00205 -0.01344 91 7 H 1S 0.01223 -0.02653 0.00043 -0.04136 -0.02059 92 2S 0.01630 -0.02984 0.00170 -0.08842 -0.04827 93 8 N 1S 0.00201 -0.00448 0.00087 -0.01037 0.00089 94 2S -0.00413 0.00907 -0.00207 0.02099 -0.00038 95 2PX 0.00093 -0.00404 -0.01167 -0.00599 -0.00017 96 2PY 0.00801 -0.02095 -0.00105 -0.03730 0.00410 97 2PZ -0.00363 0.00684 0.00240 0.01279 0.00280 98 3S -0.01556 0.03240 -0.00338 0.08852 -0.01484 99 3PX 0.00153 -0.00498 -0.00899 -0.00953 -0.00021 100 3PY 0.00765 -0.01885 0.00143 -0.04085 0.01116 101 3PZ -0.00099 0.00281 0.01097 -0.00056 -0.00471 102 4XX 0.00011 -0.00034 0.00059 -0.00066 0.00052 103 4YY 0.00037 -0.00074 -0.00031 -0.00198 0.00026 104 4ZZ 0.00037 -0.00100 -0.00015 -0.00190 0.00025 105 4XY -0.00020 0.00058 0.00114 0.00081 -0.00017 106 4XZ 0.00016 -0.00038 0.00104 -0.00053 0.00012 107 4YZ -0.00076 0.00161 -0.00008 0.00297 -0.00043 108 9 H 1S 0.00387 -0.00850 0.00085 -0.01607 0.00096 109 2S 0.00496 -0.01108 0.00662 -0.02589 0.00420 110 10 H 1S -0.00170 0.00271 -0.00082 0.00568 -0.00031 111 2S -0.00033 0.00044 -0.01076 -0.00363 -0.00596 112 11 H 1S -0.00131 0.00307 -0.00040 0.00437 -0.00333 113 2S 0.00185 -0.00279 -0.00068 -0.00165 0.00032 114 12 H 1S -0.00851 0.02005 0.00006 -0.01543 -0.03143 115 2S -0.01455 0.03148 0.00044 -0.02562 -0.06731 116 13 H 1S 0.01291 -0.02736 0.00009 0.03913 0.02729 117 2S 0.01692 -0.03038 0.00045 0.08246 0.05083 118 14 H 1S -0.06013 0.11420 -0.00055 -0.13165 0.23414 119 2S -0.01419 0.02698 -0.00131 -0.11684 0.21428 6 7 8 9 10 6 3S 0.22743 7 3PX -0.00208 0.14799 8 3PY -0.00911 0.00031 0.04464 9 3PZ 0.01340 0.00238 -0.00121 0.03951 10 4XX -0.01161 0.00000 0.00065 -0.00116 0.00094 11 4YY -0.00244 0.00003 0.00342 0.00028 0.00022 12 4ZZ 0.00281 0.00003 -0.00401 0.00165 -0.00001 13 4XY 0.00030 0.00251 0.00011 0.00004 0.00000 14 4XZ 0.00017 -0.00396 0.00009 -0.00007 0.00000 15 4YZ -0.00487 0.00006 0.00044 -0.00477 0.00023 16 2 C 1S 0.00392 -0.00009 0.00833 0.00756 0.00190 17 2S 0.02664 0.00024 -0.01450 -0.03503 -0.00434 18 2PX -0.00598 0.13791 -0.00218 0.00145 -0.00007 19 2PY 0.10359 -0.00021 -0.00104 -0.04276 -0.00390 20 2PZ 0.10163 0.00003 -0.07116 -0.04763 -0.00492 21 3S -0.00528 0.00116 -0.00096 -0.02837 -0.00215 22 3PX -0.00448 0.09154 -0.00157 0.00104 -0.00006 23 3PY 0.02794 0.00069 0.00659 -0.00816 -0.00095 24 3PZ 0.01465 0.00157 -0.02713 -0.01285 -0.00090 25 4XX -0.00239 -0.00002 0.00036 0.00140 0.00029 26 4YY -0.00522 0.00002 0.00341 0.00069 0.00010 27 4ZZ 0.00780 0.00002 -0.00284 0.00128 -0.00030 28 4XY -0.00007 0.00374 -0.00002 0.00003 0.00000 29 4XZ 0.00001 0.00748 0.00010 0.00016 0.00000 30 4YZ 0.00800 0.00002 -0.00149 -0.00285 -0.00036 31 3 C 1S -0.00703 0.00001 -0.01014 0.00125 0.00015 32 2S -0.00615 -0.00004 0.01690 0.00849 0.00003 33 2PX -0.00235 -0.02137 -0.00231 -0.00175 0.00000 34 2PY -0.02729 -0.00008 0.00758 0.01781 0.00009 35 2PZ -0.04156 -0.00002 0.04242 0.01239 -0.00053 36 3S 0.01164 -0.00195 0.00590 0.01163 -0.00023 37 3PX -0.00195 -0.02191 -0.00179 -0.00113 0.00001 38 3PY 0.00590 -0.00179 0.00472 -0.00377 -0.00042 39 3PZ -0.01163 0.00113 0.00377 0.00272 -0.00026 40 4XX -0.00023 0.00001 -0.00042 0.00026 0.00005 41 4YY -0.00404 0.00000 0.00032 0.00194 0.00010 42 4ZZ 0.00558 -0.00001 -0.00195 -0.00382 -0.00020 43 4XY 0.00030 -0.00609 0.00004 -0.00015 0.00000 44 4XZ -0.00017 0.00515 -0.00008 0.00005 0.00000 45 4YZ 0.00227 -0.00003 -0.00235 -0.00116 -0.00001 46 4 C 1S 0.02434 -0.00003 0.00571 -0.01003 -0.00040 47 2S -0.03271 -0.00026 -0.00702 0.01292 0.00046 48 2PX 0.00481 -0.10347 0.00004 -0.00364 0.00004 49 2PY 0.02172 0.00001 -0.02247 -0.01892 -0.00009 50 2PZ -0.04288 -0.00034 -0.01821 -0.00345 0.00006 51 3S -0.06180 -0.00123 -0.00849 0.02469 0.00140 52 3PX 0.00393 -0.08531 0.00031 -0.00256 0.00004 53 3PY 0.01843 -0.00392 -0.00119 -0.00479 -0.00046 54 3PZ -0.02329 -0.00198 -0.00621 -0.00043 0.00039 55 4XX 0.00115 0.00005 0.00012 -0.00027 0.00000 56 4YY 0.00077 -0.00011 0.00161 0.00085 0.00000 57 4ZZ 0.00056 -0.00012 -0.00144 -0.00126 -0.00002 58 4XY 0.00025 -0.00036 0.00017 -0.00001 0.00000 59 4XZ 0.00028 0.00010 0.00011 -0.00008 0.00000 60 4YZ 0.00002 -0.00006 -0.00197 -0.00040 0.00003 61 5 C 1S -0.00730 -0.00037 0.00485 0.00892 -0.00001 62 2S -0.01111 0.00036 -0.01962 -0.00624 0.00039 63 2PX 0.00894 -0.02401 0.00371 -0.00307 -0.00010 64 2PY 0.05165 0.00106 0.03438 0.01773 0.00052 65 2PZ 0.00621 0.00107 0.00396 -0.00583 -0.00008 66 3S -0.00609 0.00192 -0.02253 0.00629 0.00013 67 3PX 0.00349 -0.01935 0.00080 -0.00209 -0.00004 68 3PY -0.01295 0.00406 -0.01491 0.00024 0.00087 69 3PZ -0.00390 -0.00796 0.00541 0.01256 -0.00002 70 4XX -0.00047 -0.00007 -0.00018 0.00014 0.00002 71 4YY 0.00498 -0.00003 0.00463 0.00087 -0.00012 72 4ZZ -0.00359 -0.00008 -0.00209 -0.00055 0.00003 73 4XY 0.00007 -0.00177 0.00018 -0.00004 -0.00001 74 4XZ -0.00002 0.00816 0.00008 0.00019 0.00000 75 4YZ -0.00255 0.00017 -0.00154 0.00088 0.00013 76 6 C 1S -0.00002 -0.00013 -0.01390 -0.00439 0.00195 77 2S 0.03349 0.00033 0.04438 -0.00281 -0.00447 78 2PX 0.00483 0.14120 0.00286 0.00164 0.00000 79 2PY -0.13393 0.00043 -0.08450 -0.00979 0.00652 80 2PZ -0.02867 0.00059 0.00848 0.02690 0.00063 81 3S -0.00757 0.00500 0.01930 -0.01636 -0.00197 82 3PX 0.00423 0.09329 0.00237 0.00142 0.00001 83 3PY -0.02365 0.00117 -0.02009 -0.00714 0.00140 84 3PZ -0.00880 -0.00371 0.01714 0.01746 0.00008 85 4XX -0.00260 -0.00011 -0.00148 0.00036 0.00029 86 4YY 0.01006 0.00017 0.00136 0.00092 -0.00047 87 4ZZ -0.00748 0.00016 -0.00370 -0.00051 0.00027 88 4XY 0.00028 -0.00822 0.00008 -0.00017 0.00000 89 4XZ -0.00027 0.00055 -0.00010 0.00008 0.00000 90 4YZ -0.00176 -0.00009 0.00064 -0.00304 0.00001 91 7 H 1S -0.04747 0.00076 -0.00875 0.00169 0.00070 92 2S -0.04629 0.00151 -0.02418 -0.00661 0.00127 93 8 N 1S -0.01476 0.00114 -0.00890 -0.00113 0.00008 94 2S 0.02877 -0.00264 0.01771 0.00325 -0.00015 95 2PX -0.00021 -0.01476 0.00114 -0.00358 -0.00033 96 2PY -0.04294 -0.00109 -0.02857 -0.01408 -0.00032 97 2PZ 0.02544 0.00284 0.01367 -0.00271 -0.00037 98 3S 0.05158 -0.00416 0.04518 0.00449 -0.00101 99 3PX -0.00293 -0.01008 -0.00137 -0.00344 -0.00024 100 3PY -0.02926 0.00033 -0.02374 -0.00727 0.00007 101 3PZ 0.01291 0.00833 0.00461 -0.00293 -0.00013 102 4XX -0.00138 0.00072 -0.00087 0.00009 0.00002 103 4YY 0.00017 -0.00034 -0.00046 -0.00008 0.00003 104 4ZZ -0.00111 -0.00019 -0.00085 -0.00037 0.00001 105 4XY 0.00074 0.00128 0.00057 0.00057 0.00002 106 4XZ -0.00141 0.00067 -0.00068 0.00024 0.00002 107 4YZ 0.00116 -0.00004 0.00069 0.00005 -0.00003 108 9 H 1S -0.01630 0.00058 -0.01056 -0.00095 0.00017 109 2S -0.01562 0.00458 -0.01199 -0.00119 0.00020 110 10 H 1S 0.00990 0.00049 0.00399 -0.00393 -0.00025 111 2S -0.00050 -0.00710 -0.00297 -0.00452 -0.00010 112 11 H 1S 0.01475 -0.00021 0.00206 0.00035 0.00004 113 2S 0.01594 -0.00042 0.00342 -0.00381 -0.00004 114 12 H 1S 0.03542 0.00000 -0.02370 -0.01578 -0.00008 115 2S 0.03785 0.00018 -0.02977 -0.02471 -0.00044 116 13 H 1S -0.05785 0.00012 0.00470 0.01214 0.00080 117 2S -0.05380 0.00033 0.01670 0.01842 0.00131 118 14 H 1S 0.09750 -0.00045 -0.04232 0.07456 -0.00615 119 2S 0.02905 -0.00098 -0.03181 0.06079 -0.00229 11 12 13 14 15 11 4YY 0.00105 12 4ZZ -0.00066 0.00140 13 4XY 0.00000 0.00001 0.00073 14 4XZ 0.00000 0.00000 0.00028 0.00037 15 4YZ 0.00013 -0.00044 0.00000 0.00001 0.00151 16 2 C 1S 0.00045 -0.00406 0.00000 -0.00001 -0.00499 17 2S -0.00252 0.00697 0.00001 0.00003 0.00957 18 2PX 0.00003 0.00002 -0.00836 -0.01120 0.00003 19 2PY -0.01266 0.01037 0.00000 0.00004 -0.00125 20 2PZ -0.00220 -0.00409 0.00003 0.00006 0.01020 21 3S -0.00097 0.00375 -0.00012 -0.00003 0.01050 22 3PX 0.00003 0.00000 -0.00679 -0.00777 0.00000 23 3PY -0.00291 0.00152 -0.00009 -0.00004 -0.00073 24 3PZ -0.00120 -0.00044 0.00009 0.00003 0.00383 25 4XX 0.00006 -0.00026 0.00000 0.00000 -0.00039 26 4YY 0.00089 -0.00082 0.00000 0.00000 0.00040 27 4ZZ -0.00056 0.00063 0.00000 -0.00001 -0.00056 28 4XY 0.00000 0.00000 -0.00002 -0.00025 0.00000 29 4XZ 0.00000 0.00000 0.00038 0.00005 0.00000 30 4YZ 0.00010 -0.00048 0.00000 0.00000 0.00046 31 3 C 1S 0.00120 -0.00212 0.00000 0.00000 0.00090 32 2S -0.00226 0.00469 0.00000 -0.00002 -0.00218 33 2PX 0.00001 -0.00001 -0.00822 -0.00788 0.00002 34 2PY 0.00255 -0.00450 0.00003 0.00003 0.00146 35 2PZ -0.00473 0.01115 -0.00001 -0.00001 -0.00292 36 3S -0.00404 0.00558 0.00030 0.00017 -0.00227 37 3PX 0.00000 -0.00001 -0.00609 -0.00515 0.00003 38 3PY 0.00032 -0.00195 0.00004 0.00008 0.00235 39 3PZ -0.00194 0.00382 0.00015 0.00005 -0.00116 40 4XX 0.00010 -0.00020 0.00000 0.00000 0.00001 41 4YY 0.00040 -0.00036 0.00000 0.00000 0.00002 42 4ZZ -0.00036 0.00022 0.00000 0.00000 0.00035 43 4XY 0.00000 0.00000 0.00030 0.00021 0.00000 44 4XZ 0.00000 0.00000 -0.00021 -0.00036 0.00000 45 4YZ -0.00002 -0.00035 0.00000 0.00000 0.00003 46 4 C 1S -0.00014 0.00010 0.00001 0.00001 -0.00028 47 2S 0.00038 -0.00049 0.00006 0.00001 0.00089 48 2PX -0.00001 0.00001 0.00224 -0.00012 -0.00003 49 2PY -0.00227 0.00192 0.00002 0.00000 0.00151 50 2PZ -0.00091 0.00109 0.00004 0.00001 0.00103 51 3S 0.00071 0.00101 -0.00062 -0.00029 0.00073 52 3PX -0.00001 -0.00001 0.00184 0.00066 -0.00001 53 3PY -0.00185 0.00116 0.00012 0.00013 0.00182 54 3PZ -0.00121 0.00210 -0.00054 -0.00022 0.00016 55 4XX 0.00000 -0.00003 0.00001 0.00000 0.00001 56 4YY -0.00011 0.00009 0.00001 0.00001 0.00006 57 4ZZ 0.00003 0.00009 -0.00001 -0.00001 -0.00028 58 4XY 0.00000 0.00000 0.00046 0.00036 0.00000 59 4XZ 0.00000 0.00000 0.00037 0.00009 0.00000 60 4YZ 0.00010 -0.00032 0.00000 0.00000 0.00022 61 5 C 1S -0.00057 -0.00035 -0.00005 -0.00002 0.00203 62 2S 0.00111 0.00120 0.00029 0.00010 -0.00438 63 2PX 0.00008 0.00002 0.01061 0.00345 -0.00009 64 2PY -0.00255 -0.00061 0.00013 0.00011 0.00536 65 2PZ 0.00325 0.00145 0.00007 -0.00001 -0.00850 66 3S 0.00175 0.00002 -0.00054 -0.00027 -0.00674 67 3PX 0.00007 0.00007 0.00669 0.00256 -0.00015 68 3PY -0.00172 0.00213 -0.00132 -0.00064 0.00137 69 3PZ 0.00016 0.00203 -0.00040 -0.00007 -0.00366 70 4XX -0.00011 0.00004 -0.00002 -0.00001 0.00013 71 4YY 0.00013 -0.00043 -0.00002 -0.00001 0.00011 72 4ZZ 0.00011 0.00014 0.00003 0.00001 0.00013 73 4XY 0.00001 -0.00001 -0.00064 -0.00011 0.00000 74 4XZ 0.00000 0.00000 0.00041 0.00006 0.00000 75 4YZ -0.00035 0.00025 0.00001 0.00000 0.00033 76 6 C 1S -0.00663 0.00322 0.00001 0.00000 -0.00029 77 2S 0.01181 -0.00768 0.00006 0.00002 0.00014 78 2PX 0.00000 0.00009 0.01462 0.00159 -0.00002 79 2PY -0.00633 0.01200 0.00012 -0.00003 0.00120 80 2PZ -0.00054 0.00008 -0.00002 -0.00001 0.01298 81 3S 0.01026 -0.00786 -0.00033 -0.00020 0.00296 82 3PX -0.00003 0.00005 0.01087 0.00191 -0.00004 83 3PY -0.00204 0.00398 0.00041 0.00016 0.00042 84 3PZ 0.00160 -0.00114 0.00025 0.00017 0.00260 85 4XX -0.00047 0.00027 0.00000 0.00000 -0.00003 86 4YY -0.00005 -0.00007 0.00003 0.00001 -0.00005 87 4ZZ -0.00014 0.00042 0.00000 -0.00001 0.00023 88 4XY 0.00000 0.00000 0.00006 0.00030 0.00000 89 4XZ 0.00000 0.00000 -0.00034 -0.00008 0.00000 90 4YZ 0.00003 -0.00027 -0.00001 0.00000 0.00124 91 7 H 1S 0.00179 0.00075 0.00006 0.00000 0.00907 92 2S -0.00177 0.00258 -0.00019 -0.00011 0.00944 93 8 N 1S 0.00005 0.00040 0.00056 0.00020 -0.00025 94 2S -0.00008 -0.00084 -0.00131 -0.00048 0.00057 95 2PX 0.00019 0.00006 -0.00676 -0.00238 -0.00012 96 2PY 0.00092 0.00122 -0.00105 -0.00048 -0.00228 97 2PZ 0.00001 -0.00023 0.00014 0.00000 0.00026 98 3S 0.00102 -0.00343 -0.00233 -0.00080 0.00135 99 3PX 0.00010 0.00024 -0.00674 -0.00232 -0.00014 100 3PY 0.00025 0.00133 -0.00175 -0.00079 -0.00183 101 3PZ -0.00009 -0.00010 0.00042 0.00005 0.00006 102 4XX 0.00000 0.00002 0.00025 0.00009 -0.00003 103 4YY -0.00003 0.00008 -0.00002 0.00000 -0.00007 104 4ZZ 0.00000 0.00006 -0.00006 -0.00003 -0.00002 105 4XY -0.00004 -0.00002 -0.00033 -0.00013 0.00009 106 4XZ 0.00000 0.00002 0.00003 0.00001 -0.00003 107 4YZ -0.00006 -0.00010 0.00000 0.00000 0.00027 108 9 H 1S 0.00018 0.00052 0.00106 0.00038 -0.00103 109 2S -0.00002 0.00118 0.00150 0.00054 -0.00156 110 10 H 1S 0.00005 -0.00013 0.00105 0.00036 0.00032 111 2S -0.00021 0.00014 0.00090 0.00045 0.00110 112 11 H 1S -0.00030 0.00079 -0.00001 -0.00001 -0.00085 113 2S -0.00080 0.00216 -0.00031 -0.00014 -0.00250 114 12 H 1S 0.00016 -0.00268 0.00001 0.00001 0.00104 115 2S -0.00008 -0.00324 0.00002 0.00001 0.00258 116 13 H 1S 0.00794 -0.00518 0.00000 0.00000 0.00489 117 2S 0.00853 -0.00743 -0.00003 -0.00002 0.00234 118 14 H 1S -0.00440 0.01025 0.00005 -0.00010 -0.01349 119 2S -0.00398 0.00972 0.00000 -0.00009 -0.01258 16 17 18 19 20 16 2 C 1S 2.05217 17 2S -0.06175 0.32515 18 2PX -0.00004 0.00013 0.34719 19 2PY 0.00095 0.00515 0.00015 0.41717 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41433 21 3S -0.16615 0.25200 0.00234 -0.01352 0.00000 22 3PX 0.00008 -0.00015 0.24312 -0.00006 0.00000 23 3PY 0.00388 -0.02776 0.00185 0.11434 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13236 25 4XX -0.01129 -0.01592 -0.00006 0.00064 0.00000 26 4YY -0.02087 0.00339 -0.00003 -0.02043 0.00000 27 4ZZ -0.01636 -0.00439 0.00011 0.01245 0.00000 28 4XY -0.00001 0.00003 0.00747 -0.00011 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01724 31 3 C 1S 0.01706 -0.03439 -0.00004 -0.04074 0.06886 32 2S -0.03440 0.06005 0.00029 0.08004 -0.14513 33 2PX -0.00005 0.00019 0.21117 -0.00024 -0.00003 34 2PY 0.03995 -0.08541 -0.00065 -0.06915 0.14856 35 2PZ -0.06875 0.13948 0.00003 0.14156 -0.23240 36 3S 0.00392 0.02664 -0.00598 0.10359 -0.10163 37 3PX -0.00009 0.00024 0.13791 -0.00021 -0.00003 38 3PY 0.00833 -0.01450 -0.00218 -0.00104 0.07116 39 3PZ -0.00756 0.03503 -0.00145 0.04276 -0.04763 40 4XX 0.00190 -0.00434 -0.00007 -0.00390 0.00492 41 4YY 0.00045 -0.00252 0.00003 -0.01266 0.00220 42 4ZZ -0.00406 0.00697 0.00002 0.01037 0.00409 43 4XY 0.00000 0.00001 -0.00836 0.00000 -0.00003 44 4XZ 0.00001 -0.00003 0.01120 -0.00004 0.00006 45 4YZ 0.00499 -0.00957 -0.00003 0.00125 0.01020 46 4 C 1S -0.00317 0.00851 -0.00012 0.01178 -0.00862 47 2S 0.00866 -0.02000 -0.00075 -0.02953 0.02551 48 2PX 0.00003 0.00011 -0.04155 0.00008 -0.00016 49 2PY -0.01388 0.03629 -0.00007 0.03949 -0.02949 50 2PZ 0.00536 -0.01219 -0.00044 -0.00816 0.01488 51 3S -0.00772 -0.00550 0.00802 -0.06336 -0.02510 52 3PX 0.00009 -0.00005 -0.05239 0.00017 0.00015 53 3PY -0.00318 0.01522 -0.00493 0.04594 -0.01253 54 3PZ -0.00979 0.01017 0.00642 0.01796 -0.03001 55 4XX 0.00016 0.00001 -0.00007 -0.00028 0.00045 56 4YY -0.00051 0.00114 -0.00025 0.00337 -0.00368 57 4ZZ -0.00028 0.00099 0.00014 0.00080 -0.00139 58 4XY 0.00001 -0.00002 -0.01038 0.00000 0.00002 59 4XZ 0.00000 0.00000 -0.00344 0.00002 0.00000 60 4YZ 0.00200 -0.00421 -0.00007 -0.00564 0.00805 61 5 C 1S -0.00360 0.00563 0.00049 0.00817 0.00000 62 2S 0.00594 -0.01185 -0.00354 -0.01726 0.00000 63 2PX 0.00015 -0.00008 -0.13013 0.00000 0.00000 64 2PY -0.00815 0.01756 -0.00236 0.02554 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03418 66 3S 0.02954 -0.04342 0.00857 -0.06322 0.00000 67 3PX 0.00013 -0.00026 -0.09265 -0.00093 0.00000 68 3PY -0.01594 0.02091 0.02136 0.00413 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05458 70 4XX -0.00045 0.00052 0.00022 0.00029 0.00000 71 4YY 0.00025 -0.00109 0.00025 -0.00119 0.00000 72 4ZZ -0.00030 0.00085 -0.00042 0.00052 0.00000 73 4XY -0.00001 -0.00001 0.00424 -0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00305 76 6 C 1S -0.00317 0.00851 -0.00012 0.01178 0.00862 77 2S 0.00866 -0.02000 -0.00075 -0.02953 -0.02551 78 2PX 0.00003 0.00011 -0.04155 0.00008 0.00016 79 2PY -0.01388 0.03629 -0.00007 0.03949 0.02949 80 2PZ -0.00536 0.01219 0.00044 0.00816 0.01488 81 3S -0.00772 -0.00550 0.00802 -0.06336 0.02510 82 3PX 0.00009 -0.00005 -0.05239 0.00017 -0.00015 83 3PY -0.00318 0.01522 -0.00493 0.04594 0.01253 84 3PZ 0.00979 -0.01017 -0.00642 -0.01796 -0.03001 85 4XX 0.00016 0.00001 -0.00007 -0.00028 -0.00045 86 4YY -0.00051 0.00114 -0.00025 0.00337 0.00368 87 4ZZ -0.00028 0.00099 0.00014 0.00080 0.00139 88 4XY 0.00001 -0.00002 -0.01038 0.00000 -0.00002 89 4XZ 0.00000 0.00000 0.00344 -0.00002 0.00000 90 4YZ -0.00200 0.00421 0.00007 0.00564 0.00805 91 7 H 1S -0.00820 0.01850 0.00009 0.01880 0.02884 92 2S -0.01402 0.02894 0.00411 0.04126 0.05754 93 8 N 1S -0.00020 0.00029 -0.00643 0.00023 0.00000 94 2S 0.00027 -0.00089 0.01501 -0.00251 0.00000 95 2PX -0.00007 0.00030 0.07528 0.00036 0.00000 96 2PY 0.00180 -0.00361 0.01421 -0.00649 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00494 98 3S 0.00553 -0.00822 0.02585 0.00285 0.00000 99 3PX -0.00043 0.00102 0.07553 0.00130 0.00000 100 3PY 0.00063 -0.00248 0.02491 -0.01142 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00611 102 4XX 0.00002 -0.00022 -0.00267 -0.00067 0.00000 103 4YY -0.00001 0.00005 0.00003 0.00010 0.00000 104 4ZZ -0.00011 0.00014 0.00079 -0.00023 0.00000 105 4XY -0.00011 0.00023 0.00478 0.00039 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 108 9 H 1S 0.00023 -0.00041 -0.01255 -0.00068 0.00079 109 2S -0.00069 0.00201 -0.01662 0.00475 -0.00450 110 10 H 1S 0.00023 -0.00041 -0.01255 -0.00068 -0.00079 111 2S -0.00069 0.00201 -0.01662 0.00475 0.00450 112 11 H 1S -0.00820 0.01850 0.00009 0.01880 -0.02884 113 2S -0.01402 0.02894 0.00411 0.04126 -0.05754 114 12 H 1S 0.01254 -0.02674 0.00001 -0.00369 0.04785 115 2S 0.01616 -0.02895 0.00007 -0.00082 0.09981 116 13 H 1S -0.06097 0.11497 -0.00039 -0.26584 0.00000 117 2S -0.01540 0.02873 0.00026 -0.24419 0.00000 118 14 H 1S 0.01254 -0.02674 0.00001 -0.00369 -0.04785 119 2S 0.01616 -0.02895 0.00007 -0.00082 -0.09981 21 22 23 24 25 21 3S 0.22229 22 3PX 0.00145 0.17331 23 3PY -0.02273 0.00126 0.03603 24 3PZ 0.00000 0.00000 0.00000 0.04880 25 4XX -0.01118 -0.00004 0.00150 0.00000 0.00091 26 4YY 0.00561 -0.00002 -0.00511 0.00000 -0.00013 27 4ZZ -0.00511 0.00009 0.00329 0.00000 0.00034 28 4XY 0.00005 0.00475 -0.00001 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00417 0.00000 31 3 C 1S 0.00485 -0.00004 -0.00182 0.01027 0.00189 32 2S 0.02264 0.00015 0.02162 -0.02902 -0.00435 33 2PX 0.00115 0.13883 0.00082 -0.00214 -0.00003 34 2PY -0.04508 -0.00046 0.00422 0.06983 0.00257 35 2PZ 0.12581 -0.00017 0.03041 -0.06849 -0.00578 36 3S -0.00528 -0.00448 0.02794 -0.01465 -0.00239 37 3PX 0.00116 0.09154 0.00069 -0.00157 -0.00002 38 3PY -0.00096 -0.00157 0.00659 0.02713 0.00036 39 3PZ 0.02837 -0.00104 0.00816 -0.01285 -0.00140 40 4XX -0.00215 -0.00006 -0.00095 0.00090 0.00029 41 4YY -0.00097 0.00003 -0.00291 0.00120 0.00006 42 4ZZ 0.00375 0.00000 0.00152 0.00044 -0.00026 43 4XY -0.00012 -0.00679 -0.00009 -0.00009 0.00000 44 4XZ 0.00003 0.00777 0.00004 0.00003 0.00000 45 4YZ -0.01050 0.00000 0.00073 0.00383 0.00039 46 4 C 1S -0.00601 -0.00010 -0.00501 -0.00548 0.00013 47 2S -0.00780 -0.00066 -0.00154 0.01441 0.00007 48 2PX -0.00205 -0.05074 -0.00142 -0.00227 0.00004 49 2PY 0.03024 -0.00028 -0.00698 -0.03844 0.00030 50 2PZ -0.05394 -0.00017 -0.01037 0.02651 -0.00006 51 3S 0.01149 0.00646 -0.01364 -0.00102 -0.00001 52 3PX -0.00148 -0.05184 -0.00085 -0.00143 0.00003 53 3PY 0.01614 -0.00385 0.00832 -0.01199 -0.00008 54 3PZ -0.00412 0.00547 0.00002 -0.00272 -0.00032 55 4XX -0.00003 -0.00005 -0.00020 0.00000 0.00004 56 4YY 0.00105 -0.00025 0.00139 -0.00026 -0.00011 57 4ZZ 0.00032 0.00012 -0.00061 -0.00209 0.00002 58 4XY -0.00016 -0.00717 -0.00011 0.00008 0.00000 59 4XZ -0.00013 -0.00311 -0.00011 0.00000 0.00000 60 4YZ -0.00579 -0.00007 -0.00183 0.00342 0.00016 61 5 C 1S 0.02919 0.00064 0.01468 0.00000 -0.00056 62 2S -0.03784 -0.00345 -0.01778 0.00000 0.00066 63 2PX -0.00508 -0.10827 -0.00414 0.00000 0.00005 64 2PY 0.05329 -0.00269 0.01378 0.00000 -0.00016 65 2PZ 0.00000 0.00000 0.00000 -0.01541 0.00000 66 3S -0.07200 0.00700 -0.02544 0.00000 0.00153 67 3PX -0.00387 -0.07567 -0.00270 0.00000 0.00004 68 3PY 0.02408 0.01764 -0.00260 0.00000 -0.00031 69 3PZ 0.00000 0.00000 0.00000 -0.01707 0.00000 70 4XX 0.00118 0.00024 0.00042 0.00000 -0.00001 71 4YY -0.00003 0.00026 0.00056 0.00000 -0.00003 72 4ZZ 0.00131 -0.00035 -0.00016 0.00000 0.00000 73 4XY -0.00001 0.00506 -0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00240 0.00000 76 6 C 1S -0.00601 -0.00010 -0.00501 0.00548 0.00013 77 2S -0.00780 -0.00066 -0.00154 -0.01441 0.00007 78 2PX -0.00205 -0.05074 -0.00142 0.00227 0.00004 79 2PY 0.03024 -0.00028 -0.00698 0.03844 0.00030 80 2PZ 0.05394 0.00017 0.01037 0.02651 0.00006 81 3S 0.01149 0.00646 -0.01364 0.00102 -0.00001 82 3PX -0.00148 -0.05184 -0.00085 0.00143 0.00003 83 3PY 0.01614 -0.00385 0.00832 0.01199 -0.00008 84 3PZ 0.00412 -0.00547 -0.00002 -0.00272 0.00032 85 4XX -0.00003 -0.00005 -0.00020 0.00000 0.00004 86 4YY 0.00105 -0.00025 0.00139 0.00026 -0.00011 87 4ZZ 0.00032 0.00012 -0.00061 0.00209 0.00002 88 4XY -0.00016 -0.00717 -0.00011 -0.00008 0.00000 89 4XZ 0.00013 0.00311 0.00011 0.00000 0.00000 90 4YZ 0.00579 0.00007 0.00183 0.00342 -0.00016 91 7 H 1S 0.04140 -0.00009 0.00558 0.02855 -0.00018 92 2S 0.04174 0.00349 0.00847 0.03773 -0.00048 93 8 N 1S 0.00015 -0.00669 0.00201 0.00000 -0.00006 94 2S 0.00040 0.01563 -0.00418 0.00000 0.00013 95 2PX -0.00348 0.07952 -0.00430 0.00000 -0.00004 96 2PY -0.02408 0.01374 -0.00573 0.00000 -0.00011 97 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 98 3S 0.00024 0.02676 0.00342 0.00000 -0.00006 99 3PX -0.00263 0.07698 -0.00352 0.00000 -0.00005 100 3PY -0.01728 0.02306 -0.00788 0.00000 0.00008 101 3PZ 0.00000 0.00000 0.00000 0.00100 0.00000 102 4XX -0.00017 -0.00294 0.00015 0.00000 0.00000 103 4YY -0.00044 0.00024 -0.00047 0.00000 0.00002 104 4ZZ -0.00032 0.00085 -0.00037 0.00000 0.00000 105 4XY 0.00117 0.00374 0.00043 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 108 9 H 1S -0.00478 -0.01220 -0.00177 0.00123 0.00001 109 2S -0.00125 -0.01492 -0.00001 -0.00136 -0.00002 110 10 H 1S -0.00478 -0.01220 -0.00177 -0.00123 0.00001 111 2S -0.00125 -0.01492 -0.00001 0.00136 -0.00002 112 11 H 1S 0.04140 -0.00009 0.00558 -0.02855 -0.00018 113 2S 0.04174 0.00349 0.00847 -0.03773 -0.00048 114 12 H 1S -0.05022 0.00014 -0.00469 0.01274 0.00075 115 2S -0.04657 0.00028 -0.00462 0.02649 0.00123 116 13 H 1S 0.10525 -0.00027 -0.08127 0.00000 -0.00610 117 2S 0.03610 0.00024 -0.06551 0.00000 -0.00229 118 14 H 1S -0.05022 0.00014 -0.00469 -0.01274 0.00075 119 2S -0.04657 0.00028 -0.00462 -0.02649 0.00123 26 27 28 29 30 26 4YY 0.00184 27 4ZZ -0.00097 0.00124 28 4XY 0.00001 0.00000 0.00024 29 4XZ 0.00000 0.00000 0.00000 0.00066 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 31 3 C 1S 0.00072 -0.00433 0.00000 0.00001 0.00494 32 2S -0.00240 0.00692 0.00001 -0.00003 -0.01003 33 2PX 0.00004 0.00003 0.00602 -0.01057 -0.00005 34 2PY 0.01223 -0.00840 0.00002 -0.00003 -0.00087 35 2PZ -0.00035 -0.00447 -0.00003 0.00001 -0.01201 36 3S -0.00522 0.00780 -0.00007 -0.00001 -0.00800 37 3PX 0.00002 0.00002 0.00374 -0.00748 -0.00002 38 3PY 0.00341 -0.00284 -0.00002 -0.00010 0.00149 39 3PZ -0.00069 -0.00128 -0.00003 0.00016 -0.00285 40 4XX 0.00010 -0.00030 0.00000 0.00000 0.00036 41 4YY 0.00089 -0.00056 0.00000 0.00000 -0.00010 42 4ZZ -0.00082 0.00063 0.00000 0.00000 0.00048 43 4XY 0.00000 0.00000 -0.00002 -0.00038 0.00000 44 4XZ 0.00000 0.00001 0.00025 0.00005 0.00000 45 4YZ -0.00040 0.00056 0.00000 0.00000 0.00046 46 4 C 1S -0.00186 0.00109 0.00000 -0.00001 0.00116 47 2S 0.00433 -0.00223 0.00001 0.00000 -0.00222 48 2PX 0.00002 -0.00003 0.00282 -0.01077 -0.00004 49 2PY -0.00983 0.00360 -0.00002 0.00004 0.00628 50 2PZ 0.00094 0.00017 0.00000 0.00001 -0.00119 51 3S 0.00424 -0.00317 0.00003 -0.00027 -0.00395 52 3PX 0.00005 -0.00003 0.00142 -0.00787 -0.00004 53 3PY -0.00412 0.00176 -0.00006 -0.00020 0.00178 54 3PZ -0.00162 0.00086 0.00000 -0.00025 -0.00168 55 4XX -0.00012 0.00004 0.00000 0.00001 0.00014 56 4YY 0.00002 0.00016 0.00000 -0.00001 -0.00035 57 4ZZ -0.00036 0.00011 0.00000 -0.00001 0.00024 58 4XY 0.00000 0.00000 -0.00022 0.00035 0.00000 59 4XZ 0.00000 0.00000 0.00006 0.00003 0.00000 60 4YZ 0.00006 0.00016 0.00000 -0.00001 0.00036 61 5 C 1S 0.00028 -0.00033 -0.00002 0.00000 0.00000 62 2S -0.00110 0.00101 0.00005 0.00000 0.00000 63 2PX -0.00005 -0.00005 0.00082 0.00000 0.00000 64 2PY 0.00047 -0.00040 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00003 -0.00288 66 3S 0.00042 0.00144 0.00004 0.00000 0.00000 67 3PX -0.00009 0.00000 0.00018 0.00000 0.00000 68 3PY -0.00257 0.00110 0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00071 -0.00307 70 4XX -0.00006 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00062 -0.00029 0.00000 0.00000 0.00000 72 4ZZ -0.00029 0.00008 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00019 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00072 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00017 76 6 C 1S -0.00186 0.00109 0.00000 0.00001 -0.00116 77 2S 0.00433 -0.00223 0.00001 0.00000 0.00222 78 2PX 0.00002 -0.00003 0.00282 0.01077 0.00004 79 2PY -0.00983 0.00360 -0.00002 -0.00004 -0.00628 80 2PZ -0.00094 -0.00017 0.00000 0.00001 -0.00119 81 3S 0.00424 -0.00317 0.00003 0.00027 0.00395 82 3PX 0.00005 -0.00003 0.00142 0.00787 0.00004 83 3PY -0.00412 0.00176 -0.00006 0.00020 -0.00178 84 3PZ 0.00162 -0.00086 0.00000 -0.00025 -0.00168 85 4XX -0.00012 0.00004 0.00000 -0.00001 -0.00014 86 4YY 0.00002 0.00016 0.00000 0.00001 0.00035 87 4ZZ -0.00036 0.00011 0.00000 0.00001 -0.00024 88 4XY 0.00000 0.00000 -0.00022 -0.00035 0.00000 89 4XZ 0.00000 0.00000 -0.00006 0.00003 0.00000 90 4YZ -0.00006 -0.00016 0.00000 -0.00001 0.00036 91 7 H 1S -0.00237 0.00015 -0.00001 0.00001 -0.00082 92 2S -0.00404 0.00106 -0.00002 0.00006 0.00000 93 8 N 1S -0.00058 0.00025 0.00009 0.00000 0.00000 94 2S 0.00124 -0.00054 -0.00022 0.00000 0.00000 95 2PX -0.00045 0.00016 -0.00114 0.00000 0.00000 96 2PY -0.00180 0.00078 -0.00016 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00011 0.00033 98 3S 0.00459 -0.00242 -0.00037 0.00000 0.00000 99 3PX -0.00065 0.00027 -0.00107 0.00000 0.00000 100 3PY -0.00179 0.00100 -0.00013 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00066 0.00037 102 4XX -0.00001 0.00001 0.00005 0.00000 0.00000 103 4YY -0.00010 0.00006 -0.00001 0.00000 0.00000 104 4ZZ -0.00010 0.00004 -0.00001 0.00000 0.00000 105 4XY 0.00003 -0.00001 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00003 107 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00014 108 9 H 1S -0.00024 0.00010 0.00011 0.00007 -0.00043 109 2S -0.00098 0.00044 0.00005 0.00055 -0.00064 110 10 H 1S -0.00024 0.00010 0.00011 -0.00007 0.00043 111 2S -0.00098 0.00044 0.00005 -0.00055 0.00064 112 11 H 1S -0.00237 0.00015 -0.00001 -0.00001 0.00082 113 2S -0.00404 0.00106 -0.00002 -0.00006 0.00000 114 12 H 1S -0.00560 0.00832 0.00000 0.00001 0.00399 115 2S -0.00521 0.00620 -0.00002 0.00005 0.00685 116 13 H 1S 0.01627 -0.01052 0.00007 0.00000 0.00000 117 2S 0.01534 -0.00968 0.00008 0.00000 0.00000 118 14 H 1S -0.00560 0.00832 0.00000 -0.00001 -0.00399 119 2S -0.00521 0.00620 -0.00002 -0.00005 -0.00685 31 32 33 34 35 31 3 C 1S 2.05267 32 2S -0.06365 0.33023 33 2PX -0.00005 0.00074 0.32598 34 2PY 0.00081 0.00093 0.00052 0.42023 35 2PZ -0.00047 0.00685 0.00021 -0.00049 0.42429 36 3S -0.16837 0.25859 -0.00230 -0.00021 0.00257 37 3PX 0.00013 0.00025 0.21875 0.00008 0.00019 38 3PY 0.00246 -0.01498 0.00064 0.12581 -0.00145 39 3PZ 0.00158 -0.01971 -0.00327 0.00556 0.12205 40 4XX -0.01115 -0.01623 -0.00003 0.00015 0.00066 41 4YY -0.01741 -0.00247 0.00004 0.01365 -0.00195 42 4ZZ -0.01964 0.00129 0.00003 -0.01720 -0.00555 43 4XY 0.00000 0.00003 0.00393 -0.00007 -0.00004 44 4XZ -0.00001 0.00002 0.00619 -0.00006 -0.00014 45 4YZ -0.00212 0.00361 -0.00005 -0.00098 -0.01879 46 4 C 1S 0.01744 -0.03530 0.00008 -0.08121 -0.00113 47 2S -0.03549 0.06233 0.00008 0.16962 -0.00273 48 2PX -0.00009 0.00074 0.21698 0.00015 -0.00013 49 2PY 0.07930 -0.16297 -0.00045 -0.31507 0.00190 50 2PZ -0.00147 0.00007 -0.00038 0.00085 0.01723 51 3S 0.00792 0.01872 0.00636 0.10777 0.04258 52 3PX -0.00033 0.00114 0.14219 0.00110 -0.00021 53 3PY 0.01111 -0.03734 0.00148 -0.09232 0.01911 54 3PZ 0.00593 0.00029 0.00532 -0.04279 0.03887 55 4XX 0.00184 -0.00426 -0.00013 -0.00591 -0.00089 56 4YY -0.00649 0.01143 0.00025 0.00445 0.00081 57 4ZZ 0.00299 -0.00718 0.00021 -0.01153 0.00015 58 4XY -0.00001 -0.00001 -0.01189 0.00006 0.00000 59 4XZ 0.00000 -0.00002 -0.00008 -0.00003 -0.00001 60 4YZ 0.00007 -0.00056 0.00014 -0.00205 -0.01344 61 5 C 1S -0.00363 0.00917 -0.00034 0.01534 0.00570 62 2S 0.00974 -0.02139 0.00038 -0.04098 -0.01322 63 2PX 0.00006 -0.00074 -0.01364 -0.00031 0.00005 64 2PY -0.00933 0.02497 0.00099 0.03157 0.01071 65 2PZ -0.00973 0.02564 -0.00077 0.03181 0.01779 66 3S -0.00455 -0.01062 0.00232 -0.02833 -0.05997 67 3PX 0.00044 -0.00132 -0.01686 -0.00194 -0.00067 68 3PY 0.01313 -0.01687 0.00504 -0.05119 0.00014 69 3PZ -0.00296 0.01107 0.01145 0.00518 0.05206 70 4XX 0.00018 -0.00011 -0.00007 -0.00071 -0.00009 71 4YY -0.00188 0.00427 0.00004 0.01067 0.00079 72 4ZZ 0.00110 -0.00229 -0.00011 -0.00408 0.00009 73 4XY -0.00002 -0.00006 -0.00294 0.00003 -0.00001 74 4XZ 0.00000 -0.00003 -0.01154 0.00001 0.00002 75 4YZ -0.00106 0.00208 -0.00020 0.00642 0.00093 76 6 C 1S -0.00331 0.00570 -0.00008 0.00272 0.00768 77 2S 0.00553 -0.01161 -0.00019 -0.00633 -0.01530 78 2PX 0.00001 -0.00017 -0.12880 0.00028 -0.00003 79 2PY -0.00530 0.01176 0.00004 -0.01632 0.02552 80 2PZ -0.00680 0.01528 0.00006 0.02409 0.01130 81 3S 0.02645 -0.04015 -0.00234 -0.01895 -0.06559 82 3PX -0.00006 0.00007 -0.11025 0.00056 0.00015 83 3PY -0.01064 0.01661 -0.00525 0.00342 0.01618 84 3PZ -0.01212 0.01850 0.00282 0.01925 0.01426 85 4XX -0.00039 0.00047 0.00006 -0.00010 0.00030 86 4YY -0.00001 0.00007 -0.00017 0.00152 -0.00097 87 4ZZ -0.00002 -0.00017 -0.00016 -0.00155 0.00092 88 4XY 0.00000 -0.00002 -0.00078 0.00001 0.00001 89 4XZ 0.00000 0.00000 -0.00085 0.00000 -0.00001 90 4YZ 0.00024 -0.00081 0.00009 0.00134 -0.00105 91 7 H 1S -0.00131 0.00307 -0.00040 0.00437 0.00333 92 2S 0.00185 -0.00279 -0.00068 -0.00165 -0.00032 93 8 N 1S 0.00201 -0.00448 0.00087 -0.01037 -0.00089 94 2S -0.00413 0.00907 -0.00207 0.02099 0.00038 95 2PX 0.00093 -0.00404 -0.01167 -0.00599 0.00017 96 2PY 0.00801 -0.02095 -0.00105 -0.03730 -0.00410 97 2PZ 0.00363 -0.00684 -0.00240 -0.01279 0.00280 98 3S -0.01556 0.03240 -0.00338 0.08852 0.01484 99 3PX 0.00153 -0.00498 -0.00899 -0.00953 0.00021 100 3PY 0.00765 -0.01885 0.00143 -0.04085 -0.01116 101 3PZ 0.00099 -0.00281 -0.01097 0.00056 -0.00471 102 4XX 0.00011 -0.00034 0.00059 -0.00066 -0.00052 103 4YY 0.00037 -0.00074 -0.00031 -0.00198 -0.00026 104 4ZZ 0.00037 -0.00100 -0.00015 -0.00190 -0.00025 105 4XY -0.00020 0.00058 0.00114 0.00081 0.00017 106 4XZ -0.00016 0.00038 -0.00104 0.00053 0.00012 107 4YZ 0.00076 -0.00161 0.00008 -0.00297 -0.00043 108 9 H 1S -0.00170 0.00271 -0.00082 0.00568 0.00031 109 2S -0.00033 0.00044 -0.01076 -0.00363 0.00596 110 10 H 1S 0.00387 -0.00850 0.00085 -0.01607 -0.00096 111 2S 0.00496 -0.01108 0.00662 -0.02589 -0.00420 112 11 H 1S 0.01223 -0.02653 0.00043 -0.04136 0.02059 113 2S 0.01630 -0.02984 0.00170 -0.08842 0.04827 114 12 H 1S -0.06013 0.11420 -0.00055 -0.13165 -0.23414 115 2S -0.01419 0.02698 -0.00131 -0.11684 -0.21428 116 13 H 1S 0.01291 -0.02736 0.00009 0.03913 -0.02729 117 2S 0.01692 -0.03038 0.00045 0.08246 -0.05083 118 14 H 1S -0.00851 0.02005 0.00006 -0.01543 0.03143 119 2S -0.01455 0.03148 0.00044 -0.02562 0.06731 36 37 38 39 40 36 3S 0.22743 37 3PX -0.00208 0.14799 38 3PY -0.00911 0.00031 0.04464 39 3PZ -0.01340 -0.00238 0.00121 0.03951 40 4XX -0.01161 0.00000 0.00065 0.00116 0.00094 41 4YY -0.00244 0.00003 0.00342 -0.00028 0.00022 42 4ZZ 0.00281 0.00003 -0.00401 -0.00165 -0.00001 43 4XY 0.00030 0.00251 0.00011 -0.00004 0.00000 44 4XZ -0.00017 0.00396 -0.00009 -0.00007 0.00000 45 4YZ 0.00487 -0.00006 -0.00044 -0.00477 -0.00023 46 4 C 1S -0.00002 -0.00013 -0.01390 0.00439 0.00195 47 2S 0.03349 0.00033 0.04438 0.00281 -0.00447 48 2PX 0.00483 0.14120 0.00286 -0.00164 0.00000 49 2PY -0.13393 0.00043 -0.08450 0.00979 0.00652 50 2PZ 0.02867 -0.00059 -0.00848 0.02690 -0.00063 51 3S -0.00757 0.00500 0.01930 0.01636 -0.00197 52 3PX 0.00423 0.09329 0.00237 -0.00142 0.00001 53 3PY -0.02365 0.00117 -0.02009 0.00714 0.00140 54 3PZ 0.00880 0.00371 -0.01714 0.01746 -0.00008 55 4XX -0.00260 -0.00011 -0.00148 -0.00036 0.00029 56 4YY 0.01006 0.00017 0.00136 -0.00092 -0.00047 57 4ZZ -0.00748 0.00016 -0.00370 0.00051 0.00027 58 4XY 0.00028 -0.00822 0.00008 0.00017 0.00000 59 4XZ 0.00027 -0.00055 0.00010 0.00008 0.00000 60 4YZ 0.00176 0.00009 -0.00064 -0.00304 -0.00001 61 5 C 1S -0.00730 -0.00037 0.00485 -0.00892 -0.00001 62 2S -0.01111 0.00036 -0.01962 0.00624 0.00039 63 2PX 0.00894 -0.02401 0.00371 0.00307 -0.00010 64 2PY 0.05165 0.00106 0.03438 -0.01773 0.00052 65 2PZ -0.00621 -0.00107 -0.00396 -0.00583 0.00008 66 3S -0.00609 0.00192 -0.02253 -0.00629 0.00013 67 3PX 0.00349 -0.01935 0.00080 0.00209 -0.00004 68 3PY -0.01295 0.00406 -0.01491 -0.00024 0.00087 69 3PZ 0.00390 0.00796 -0.00541 0.01256 0.00002 70 4XX -0.00047 -0.00007 -0.00018 -0.00014 0.00002 71 4YY 0.00498 -0.00003 0.00463 -0.00087 -0.00012 72 4ZZ -0.00359 -0.00008 -0.00209 0.00055 0.00003 73 4XY 0.00007 -0.00177 0.00018 0.00004 -0.00001 74 4XZ 0.00002 -0.00816 -0.00008 0.00019 0.00000 75 4YZ 0.00255 -0.00017 0.00154 0.00088 -0.00013 76 6 C 1S 0.02434 -0.00003 0.00571 0.01003 -0.00040 77 2S -0.03271 -0.00026 -0.00702 -0.01292 0.00046 78 2PX 0.00481 -0.10347 0.00004 0.00364 0.00004 79 2PY 0.02172 0.00001 -0.02247 0.01892 -0.00009 80 2PZ 0.04288 0.00034 0.01821 -0.00345 -0.00006 81 3S -0.06180 -0.00123 -0.00849 -0.02469 0.00140 82 3PX 0.00393 -0.08531 0.00031 0.00256 0.00004 83 3PY 0.01843 -0.00392 -0.00119 0.00479 -0.00046 84 3PZ 0.02329 0.00198 0.00621 -0.00043 -0.00039 85 4XX 0.00115 0.00005 0.00012 0.00027 0.00000 86 4YY 0.00077 -0.00011 0.00161 -0.00085 0.00000 87 4ZZ 0.00056 -0.00012 -0.00144 0.00126 -0.00002 88 4XY 0.00025 -0.00036 0.00017 0.00001 0.00000 89 4XZ -0.00028 -0.00010 -0.00011 -0.00008 0.00000 90 4YZ -0.00002 0.00006 0.00197 -0.00040 -0.00003 91 7 H 1S 0.01475 -0.00021 0.00206 -0.00035 0.00004 92 2S 0.01594 -0.00042 0.00342 0.00381 -0.00004 93 8 N 1S -0.01476 0.00114 -0.00890 0.00113 0.00008 94 2S 0.02877 -0.00264 0.01771 -0.00325 -0.00015 95 2PX -0.00021 -0.01476 0.00114 0.00358 -0.00033 96 2PY -0.04294 -0.00109 -0.02857 0.01408 -0.00032 97 2PZ -0.02544 -0.00284 -0.01367 -0.00271 0.00037 98 3S 0.05158 -0.00416 0.04518 -0.00449 -0.00101 99 3PX -0.00293 -0.01008 -0.00137 0.00344 -0.00024 100 3PY -0.02926 0.00033 -0.02374 0.00727 0.00007 101 3PZ -0.01291 -0.00833 -0.00461 -0.00293 0.00013 102 4XX -0.00138 0.00072 -0.00087 -0.00009 0.00002 103 4YY 0.00017 -0.00034 -0.00046 0.00008 0.00003 104 4ZZ -0.00111 -0.00019 -0.00085 0.00037 0.00001 105 4XY 0.00074 0.00128 0.00057 -0.00057 0.00002 106 4XZ 0.00141 -0.00067 0.00068 0.00024 -0.00002 107 4YZ -0.00116 0.00004 -0.00069 0.00005 0.00003 108 9 H 1S 0.00990 0.00049 0.00399 0.00393 -0.00025 109 2S -0.00050 -0.00710 -0.00297 0.00452 -0.00010 110 10 H 1S -0.01630 0.00058 -0.01056 0.00095 0.00017 111 2S -0.01562 0.00458 -0.01199 0.00119 0.00020 112 11 H 1S -0.04747 0.00076 -0.00875 -0.00169 0.00070 113 2S -0.04629 0.00151 -0.02418 0.00661 0.00127 114 12 H 1S 0.09750 -0.00045 -0.04232 -0.07456 -0.00615 115 2S 0.02905 -0.00098 -0.03181 -0.06079 -0.00229 116 13 H 1S -0.05785 0.00012 0.00470 -0.01214 0.00080 117 2S -0.05380 0.00033 0.01670 -0.01842 0.00131 118 14 H 1S 0.03542 0.00000 -0.02370 0.01578 -0.00008 119 2S 0.03785 0.00018 -0.02977 0.02471 -0.00044 41 42 43 44 45 41 4YY 0.00105 42 4ZZ -0.00066 0.00140 43 4XY 0.00000 0.00001 0.00073 44 4XZ 0.00000 0.00000 -0.00028 0.00037 45 4YZ -0.00013 0.00044 0.00000 0.00001 0.00151 46 4 C 1S -0.00663 0.00322 0.00001 0.00000 0.00029 47 2S 0.01181 -0.00768 0.00006 -0.00002 -0.00014 48 2PX 0.00000 0.00009 0.01462 -0.00159 0.00002 49 2PY -0.00633 0.01200 0.00012 0.00003 -0.00120 50 2PZ 0.00054 -0.00008 0.00002 -0.00001 0.01298 51 3S 0.01026 -0.00786 -0.00033 0.00020 -0.00296 52 3PX -0.00003 0.00005 0.01087 -0.00191 0.00004 53 3PY -0.00204 0.00398 0.00041 -0.00016 -0.00042 54 3PZ -0.00160 0.00114 -0.00025 0.00017 0.00260 55 4XX -0.00047 0.00027 0.00000 0.00000 0.00003 56 4YY -0.00005 -0.00007 0.00003 -0.00001 0.00005 57 4ZZ -0.00014 0.00042 0.00000 0.00001 -0.00023 58 4XY 0.00000 0.00000 0.00006 -0.00030 0.00000 59 4XZ 0.00000 0.00000 0.00034 -0.00008 0.00000 60 4YZ -0.00003 0.00027 0.00001 0.00000 0.00124 61 5 C 1S -0.00057 -0.00035 -0.00005 0.00002 -0.00203 62 2S 0.00111 0.00120 0.00029 -0.00010 0.00438 63 2PX 0.00008 0.00002 0.01061 -0.00345 0.00009 64 2PY -0.00255 -0.00061 0.00013 -0.00011 -0.00536 65 2PZ -0.00325 -0.00145 -0.00007 -0.00001 -0.00850 66 3S 0.00175 0.00002 -0.00054 0.00027 0.00674 67 3PX 0.00007 0.00007 0.00669 -0.00256 0.00015 68 3PY -0.00172 0.00213 -0.00132 0.00064 -0.00137 69 3PZ -0.00016 -0.00203 0.00040 -0.00007 -0.00366 70 4XX -0.00011 0.00004 -0.00002 0.00001 -0.00013 71 4YY 0.00013 -0.00043 -0.00002 0.00001 -0.00011 72 4ZZ 0.00011 0.00014 0.00003 -0.00001 -0.00013 73 4XY 0.00001 -0.00001 -0.00064 0.00011 0.00000 74 4XZ 0.00000 0.00000 -0.00041 0.00006 0.00000 75 4YZ 0.00035 -0.00025 -0.00001 0.00000 0.00033 76 6 C 1S -0.00014 0.00010 0.00001 -0.00001 0.00028 77 2S 0.00038 -0.00049 0.00006 -0.00001 -0.00089 78 2PX -0.00001 0.00001 0.00224 0.00012 0.00003 79 2PY -0.00227 0.00192 0.00002 0.00000 -0.00151 80 2PZ 0.00091 -0.00109 -0.00004 0.00001 0.00103 81 3S 0.00071 0.00101 -0.00062 0.00029 -0.00073 82 3PX -0.00001 -0.00001 0.00184 -0.00066 0.00001 83 3PY -0.00185 0.00116 0.00012 -0.00013 -0.00182 84 3PZ 0.00121 -0.00210 0.00054 -0.00022 0.00016 85 4XX 0.00000 -0.00003 0.00001 0.00000 -0.00001 86 4YY -0.00011 0.00009 0.00001 -0.00001 -0.00006 87 4ZZ 0.00003 0.00009 -0.00001 0.00001 0.00028 88 4XY 0.00000 0.00000 0.00046 -0.00036 0.00000 89 4XZ 0.00000 0.00000 -0.00037 0.00009 0.00000 90 4YZ -0.00010 0.00032 0.00000 0.00000 0.00022 91 7 H 1S -0.00030 0.00079 -0.00001 0.00001 0.00085 92 2S -0.00080 0.00216 -0.00031 0.00014 0.00250 93 8 N 1S 0.00005 0.00040 0.00056 -0.00020 0.00025 94 2S -0.00008 -0.00084 -0.00131 0.00048 -0.00057 95 2PX 0.00019 0.00006 -0.00676 0.00238 0.00012 96 2PY 0.00092 0.00122 -0.00105 0.00048 0.00228 97 2PZ -0.00001 0.00023 -0.00014 0.00000 0.00026 98 3S 0.00102 -0.00343 -0.00233 0.00080 -0.00135 99 3PX 0.00010 0.00024 -0.00674 0.00232 0.00014 100 3PY 0.00025 0.00133 -0.00175 0.00079 0.00183 101 3PZ 0.00009 0.00010 -0.00042 0.00005 0.00006 102 4XX 0.00000 0.00002 0.00025 -0.00009 0.00003 103 4YY -0.00003 0.00008 -0.00002 0.00000 0.00007 104 4ZZ 0.00000 0.00006 -0.00006 0.00003 0.00002 105 4XY -0.00004 -0.00002 -0.00033 0.00013 -0.00009 106 4XZ 0.00000 -0.00002 -0.00003 0.00001 -0.00003 107 4YZ 0.00006 0.00010 0.00000 0.00000 0.00027 108 9 H 1S 0.00005 -0.00013 0.00105 -0.00036 -0.00032 109 2S -0.00021 0.00014 0.00090 -0.00045 -0.00110 110 10 H 1S 0.00018 0.00052 0.00106 -0.00038 0.00103 111 2S -0.00002 0.00118 0.00150 -0.00054 0.00156 112 11 H 1S 0.00179 0.00075 0.00006 0.00000 -0.00907 113 2S -0.00177 0.00258 -0.00019 0.00011 -0.00944 114 12 H 1S -0.00440 0.01025 0.00005 0.00010 0.01349 115 2S -0.00398 0.00972 0.00000 0.00009 0.01258 116 13 H 1S 0.00794 -0.00518 0.00000 0.00000 -0.00489 117 2S 0.00853 -0.00743 -0.00003 0.00002 -0.00234 118 14 H 1S 0.00016 -0.00268 0.00001 -0.00001 -0.00104 119 2S -0.00008 -0.00324 0.00002 -0.00001 -0.00258 46 47 48 49 50 46 4 C 1S 2.05213 47 2S -0.06121 0.32355 48 2PX 0.00016 0.00142 0.35976 49 2PY 0.00108 -0.00876 0.00064 0.41749 50 2PZ 0.00121 0.00195 0.00031 -0.00315 0.40715 51 3S -0.16920 0.25586 -0.00350 0.03740 0.01218 52 3PX 0.00076 -0.00013 0.25643 -0.00135 0.00088 53 3PY -0.00755 0.02212 0.00765 0.13788 0.00567 54 3PZ 0.00161 -0.02188 -0.00208 0.02865 0.12229 55 4XX -0.01128 -0.01597 -0.00008 -0.00090 0.00025 56 4YY -0.01811 -0.00114 0.00056 -0.01101 -0.00160 57 4ZZ -0.01953 0.00078 0.00017 0.01655 -0.00478 58 4XY 0.00002 -0.00001 -0.00387 -0.00012 0.00006 59 4XZ 0.00002 0.00002 0.00680 0.00002 -0.00003 60 4YZ 0.00197 -0.00328 0.00019 0.00028 0.01967 61 5 C 1S 0.01716 -0.03514 -0.00061 -0.04117 -0.06875 62 2S -0.03497 0.06173 0.00466 0.09104 0.14255 63 2PX -0.00001 0.00178 0.20657 0.00017 0.00109 64 2PY 0.03684 -0.06967 0.00177 -0.06271 -0.13763 65 2PZ 0.06992 -0.14246 -0.00095 -0.15339 -0.23728 66 3S 0.00269 0.02729 -0.00921 0.03956 0.14566 67 3PX -0.00032 0.00159 0.12342 0.00192 0.00198 68 3PY 0.00201 -0.02281 -0.02113 0.05005 -0.03200 69 3PZ 0.00377 -0.01820 0.01160 -0.02769 -0.03719 70 4XX 0.00174 -0.00411 -0.00028 -0.00202 -0.00534 71 4YY 0.00111 -0.00309 -0.00019 -0.01442 -0.00216 72 4ZZ -0.00469 0.00718 0.00059 0.00941 -0.00370 73 4XY 0.00007 -0.00027 -0.01224 -0.00028 -0.00018 74 4XZ -0.00001 -0.00001 -0.01176 -0.00001 0.00006 75 4YZ -0.00521 0.01037 -0.00021 -0.00069 0.01098 76 6 C 1S -0.00384 0.00956 -0.00001 0.00371 0.01546 77 2S 0.00956 -0.02189 0.00123 -0.00982 -0.03744 78 2PX -0.00001 0.00123 0.00744 0.00045 0.00081 79 2PY 0.00371 -0.00982 0.00045 0.00210 -0.01184 80 2PZ -0.01546 0.03744 -0.00081 0.01184 0.04800 81 3S 0.00289 -0.02309 -0.01222 0.01830 -0.07553 82 3PX 0.00001 0.00088 -0.00078 0.00020 0.00051 83 3PY 0.01115 -0.01725 0.00056 -0.02138 -0.05163 84 3PZ -0.00202 0.01375 0.01032 -0.01805 0.02960 85 4XX 0.00000 0.00024 0.00011 0.00022 0.00013 86 4YY 0.00100 -0.00173 0.00014 -0.00172 -0.00456 87 4ZZ -0.00169 0.00368 -0.00023 0.00385 0.00997 88 4XY 0.00000 0.00005 0.00745 -0.00002 0.00002 89 4XZ 0.00001 -0.00010 -0.00775 -0.00004 -0.00006 90 4YZ -0.00083 0.00185 0.00004 0.00178 0.00322 91 7 H 1S -0.00731 0.01607 -0.00015 0.01350 0.02928 92 2S -0.01293 0.02620 -0.00526 0.03244 0.06412 93 8 N 1S -0.00393 0.00730 0.00800 0.01539 0.00557 94 2S 0.00919 -0.01759 -0.01876 -0.03323 -0.01320 95 2PX -0.00144 0.00140 -0.09739 0.00483 0.00137 96 2PY -0.01346 0.02660 -0.01653 0.04206 0.03743 97 2PZ -0.01051 0.02064 -0.00247 0.02621 0.00559 98 3S 0.01231 -0.01787 -0.03434 -0.11153 -0.02450 99 3PX -0.00179 0.00219 -0.10344 0.00942 0.00115 100 3PY -0.00647 0.01061 -0.02644 0.04332 0.03015 101 3PZ -0.00510 0.01102 -0.01119 0.00597 -0.00788 102 4XX -0.00002 -0.00010 0.00351 0.00054 0.00023 103 4YY -0.00044 0.00092 -0.00016 0.00334 0.00290 104 4ZZ -0.00012 0.00032 -0.00084 0.00201 -0.00037 105 4XY 0.00030 -0.00066 -0.00637 -0.00064 -0.00136 106 4XZ 0.00060 -0.00124 -0.00106 -0.00134 -0.00030 107 4YZ -0.00218 0.00445 0.00009 0.00715 0.00750 108 9 H 1S 0.00679 -0.01310 0.01513 -0.01883 -0.01205 109 2S 0.00367 -0.00750 0.00970 -0.00502 -0.02816 110 10 H 1S -0.00924 0.01887 0.01684 0.02799 0.02134 111 2S -0.01113 0.02284 0.02744 0.04486 0.03446 112 11 H 1S -0.05980 0.11219 0.00096 0.13087 -0.23103 113 2S -0.01288 0.02345 -0.00260 0.12230 -0.21637 114 12 H 1S 0.01328 -0.02824 0.00000 0.04183 0.01810 115 2S 0.01757 -0.03203 -0.00075 0.08092 0.04207 116 13 H 1S -0.00834 0.01920 0.00000 -0.03426 0.00186 117 2S -0.01372 0.02914 -0.00038 -0.06755 0.00790 118 14 H 1S -0.00073 0.00105 0.00015 -0.00278 0.00397 119 2S 0.00141 -0.00252 0.00062 -0.00443 0.00405 51 52 53 54 55 51 3S 0.25079 52 3PX -0.00396 0.18500 53 3PY 0.03012 0.00507 0.05869 54 3PZ 0.00008 -0.00192 0.01130 0.04766 55 4XX -0.01151 0.00000 -0.00147 0.00103 0.00092 56 4YY -0.00201 0.00053 -0.00230 -0.00092 0.00018 57 4ZZ 0.00283 -0.00001 0.00394 -0.00050 -0.00001 58 4XY -0.00042 -0.00235 0.00005 -0.00023 0.00001 59 4XZ -0.00040 0.00472 0.00020 -0.00022 0.00000 60 4YZ -0.00422 0.00026 0.00000 0.00470 0.00020 61 5 C 1S 0.00783 -0.00126 -0.01191 -0.00116 0.00180 62 2S 0.02378 0.00519 0.01896 0.02823 -0.00443 63 2PX -0.01020 0.14376 0.00710 -0.00440 0.00002 64 2PY -0.08940 0.00461 0.01195 -0.05265 0.00380 65 2PZ -0.13949 0.00020 -0.09853 -0.07108 0.00587 66 3S 0.00462 -0.00580 -0.00726 0.03018 -0.00221 67 3PX -0.00398 0.08749 0.00398 -0.00198 0.00001 68 3PY -0.00176 -0.01643 0.01414 0.00128 0.00113 69 3PZ -0.00538 0.00869 -0.01534 -0.00595 0.00070 70 4XX -0.00133 -0.00035 -0.00077 -0.00051 0.00027 71 4YY -0.00671 -0.00008 -0.00270 -0.00278 0.00021 72 4ZZ 0.00920 0.00024 0.00246 0.00027 -0.00035 73 4XY 0.00024 -0.00926 -0.00013 0.00072 0.00001 74 4XZ -0.00034 -0.00859 -0.00023 -0.00027 0.00001 75 4YZ 0.01160 -0.00008 0.00200 0.00334 -0.00040 76 6 C 1S 0.00289 0.00001 0.01115 0.00202 0.00000 77 2S -0.02309 0.00088 -0.01725 -0.01375 0.00024 78 2PX -0.01222 -0.00078 0.00056 -0.01032 0.00011 79 2PY 0.01830 0.00020 -0.02138 0.01805 0.00022 80 2PZ 0.07553 -0.00051 0.05163 0.02960 -0.00013 81 3S -0.02113 -0.00992 -0.01702 -0.02405 0.00065 82 3PX -0.00992 -0.00282 0.00057 -0.00830 0.00007 83 3PY -0.01702 0.00057 -0.01256 -0.00973 0.00054 84 3PZ 0.02405 0.00830 0.00973 0.01067 -0.00020 85 4XX 0.00065 0.00007 0.00054 0.00020 0.00003 86 4YY -0.00344 0.00020 0.00067 -0.00228 0.00009 87 4ZZ 0.00521 -0.00023 0.00092 0.00406 -0.00018 88 4XY -0.00012 0.00591 0.00031 0.00002 0.00000 89 4XZ 0.00030 -0.00541 -0.00025 0.00017 0.00000 90 4YZ 0.00260 -0.00004 0.00291 0.00170 -0.00002 91 7 H 1S 0.04310 -0.00031 0.02001 0.02313 -0.00023 92 2S 0.05011 -0.00450 0.02974 0.03375 -0.00057 93 8 N 1S 0.01996 0.00748 -0.00476 0.00568 -0.00044 94 2S -0.04078 -0.01744 0.00798 -0.01043 0.00102 95 2PX 0.00946 -0.08685 0.00091 0.01500 -0.00018 96 2PY 0.06971 -0.01822 -0.00606 0.03575 -0.00093 97 2PZ 0.07479 0.00054 0.01318 0.01148 -0.00067 98 3S -0.06017 -0.02990 -0.00722 -0.02282 0.00125 99 3PX 0.01205 -0.08800 0.00155 0.01439 -0.00020 100 3PY 0.04026 -0.02470 -0.00053 0.02630 -0.00039 101 3PZ 0.03420 -0.00702 0.00245 0.00089 -0.00037 102 4XX 0.00115 0.00321 -0.00069 0.00003 0.00002 103 4YY -0.00042 -0.00021 0.00110 0.00047 -0.00009 104 4ZZ 0.00170 -0.00100 0.00049 0.00086 0.00000 105 4XY -0.00141 -0.00421 -0.00004 -0.00098 0.00001 106 4XZ -0.00421 -0.00091 -0.00072 -0.00062 0.00004 107 4YZ 0.00624 0.00011 0.00401 0.00265 -0.00018 108 9 H 1S -0.03776 0.01026 -0.01041 -0.00682 0.00057 109 2S -0.01878 0.00712 -0.01086 -0.00851 0.00016 110 10 H 1S 0.04934 0.01377 0.01485 0.01346 -0.00056 111 2S 0.04688 0.02140 0.01859 0.01729 -0.00090 112 11 H 1S 0.10195 -0.00087 0.04653 -0.06507 -0.00608 113 2S 0.03032 -0.00360 0.03419 -0.05191 -0.00213 114 12 H 1S -0.05381 -0.00001 0.00828 0.00019 0.00074 115 2S -0.04955 -0.00086 0.02017 0.00744 0.00124 116 13 H 1S 0.04132 0.00002 -0.02934 -0.01028 -0.00013 117 2S 0.03942 -0.00009 -0.03761 -0.01441 -0.00039 118 14 H 1S 0.02092 -0.00008 -0.00472 0.00788 0.00001 119 2S 0.02288 0.00006 -0.00972 0.01349 -0.00010 56 57 58 59 60 56 4YY 0.00084 57 4ZZ -0.00047 0.00125 58 4XY -0.00001 -0.00001 0.00055 59 4XZ 0.00001 0.00000 0.00019 0.00034 60 4YZ 0.00001 -0.00033 -0.00001 0.00000 0.00159 61 5 C 1S 0.00071 -0.00425 0.00008 0.00001 -0.00488 62 2S -0.00300 0.00783 -0.00008 0.00014 0.00981 63 2PX 0.00000 0.00020 0.00671 0.01039 -0.00020 64 2PY 0.00955 -0.00847 -0.00016 0.00000 -0.00090 65 2PZ 0.00119 0.00334 0.00007 0.00008 -0.01227 66 3S -0.00312 0.00479 -0.00034 -0.00040 0.01011 67 3PX -0.00025 0.00027 0.00416 0.00606 -0.00026 68 3PY -0.00084 0.00152 -0.00053 -0.00077 -0.00128 69 3PZ 0.00044 0.00054 -0.00036 -0.00002 -0.00364 70 4XX 0.00000 -0.00023 0.00001 0.00000 -0.00042 71 4YY 0.00072 -0.00087 0.00002 0.00001 0.00015 72 4ZZ -0.00049 0.00064 0.00001 0.00002 -0.00051 73 4XY -0.00004 0.00001 0.00009 -0.00029 -0.00002 74 4XZ -0.00001 -0.00001 0.00038 0.00003 -0.00001 75 4YZ 0.00008 -0.00040 0.00001 0.00000 0.00044 76 6 C 1S 0.00100 -0.00169 0.00000 -0.00001 0.00083 77 2S -0.00173 0.00368 0.00005 0.00010 -0.00185 78 2PX 0.00014 -0.00023 0.00745 0.00775 -0.00004 79 2PY -0.00172 0.00385 -0.00002 0.00004 -0.00178 80 2PZ 0.00456 -0.00997 -0.00002 -0.00006 0.00322 81 3S -0.00344 0.00521 -0.00012 -0.00030 -0.00260 82 3PX 0.00020 -0.00023 0.00591 0.00541 0.00004 83 3PY 0.00067 0.00092 0.00031 0.00025 -0.00291 84 3PZ 0.00228 -0.00406 -0.00002 0.00017 0.00170 85 4XX 0.00009 -0.00018 0.00000 0.00000 0.00002 86 4YY 0.00024 -0.00023 0.00000 0.00001 -0.00007 87 4ZZ -0.00023 0.00018 0.00001 0.00000 0.00039 88 4XY 0.00000 0.00001 0.00019 0.00016 0.00000 89 4XZ -0.00001 0.00000 -0.00016 -0.00033 0.00000 90 4YZ 0.00007 -0.00039 0.00000 0.00000 0.00013 91 7 H 1S 0.00081 -0.00275 0.00003 0.00002 0.00143 92 2S 0.00029 -0.00291 0.00003 -0.00010 0.00304 93 8 N 1S -0.00161 0.00110 -0.00029 -0.00001 -0.00083 94 2S 0.00304 -0.00245 0.00067 0.00007 0.00148 95 2PX -0.00157 0.00107 0.00348 0.00061 -0.00077 96 2PY -0.00797 0.00506 0.00022 -0.00036 -0.00506 97 2PZ -0.00132 0.00049 0.00015 -0.00001 -0.00053 98 3S 0.00624 -0.00671 0.00100 -0.00004 0.00123 99 3PX -0.00171 0.00124 0.00217 -0.00065 -0.00091 100 3PY -0.00539 0.00399 0.00018 -0.00046 -0.00213 101 3PZ -0.00064 0.00035 0.00039 0.00002 -0.00065 102 4XX -0.00010 0.00003 -0.00017 -0.00005 -0.00008 103 4YY -0.00001 0.00021 0.00007 0.00006 0.00032 104 4ZZ -0.00023 0.00016 0.00005 0.00001 -0.00020 105 4XY 0.00024 -0.00014 -0.00027 -0.00035 0.00016 106 4XZ 0.00007 -0.00002 0.00003 0.00000 0.00002 107 4YZ -0.00011 -0.00004 0.00000 0.00000 0.00037 108 9 H 1S -0.00024 0.00053 -0.00021 0.00014 -0.00135 109 2S -0.00091 0.00172 0.00033 0.00043 -0.00251 110 10 H 1S -0.00175 0.00072 -0.00020 0.00011 -0.00033 111 2S -0.00195 0.00108 -0.00020 0.00036 0.00063 112 11 H 1S -0.00305 0.00933 -0.00007 0.00005 -0.01363 113 2S -0.00309 0.00919 -0.00011 -0.00005 -0.01325 114 12 H 1S 0.00221 0.00071 0.00001 0.00001 0.00922 115 2S -0.00099 0.00225 0.00006 0.00004 0.00953 116 13 H 1S -0.00127 -0.00107 0.00000 -0.00001 0.00163 117 2S -0.00071 -0.00237 -0.00002 -0.00005 0.00230 118 14 H 1S 0.00003 0.00074 -0.00001 0.00000 -0.00096 119 2S -0.00014 0.00154 0.00002 0.00003 -0.00242 61 62 63 64 65 61 5 C 1S 2.05118 62 2S -0.06633 0.34548 63 2PX 0.00196 0.00060 0.33479 64 2PY 0.01285 -0.02436 -0.00506 0.38149 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.45039 66 3S -0.14922 0.22849 -0.01319 -0.07995 0.00000 67 3PX 0.00389 -0.00561 0.19315 -0.01505 0.00000 68 3PY 0.02817 -0.02097 -0.02126 0.01295 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.07808 70 4XX -0.01052 -0.01757 0.00030 -0.00307 0.00000 71 4YY -0.01640 -0.00350 0.00071 0.01903 0.00000 72 4ZZ -0.01666 -0.00385 0.00078 -0.01471 0.00000 73 4XY 0.00016 -0.00039 -0.00495 0.00042 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01600 76 6 C 1S 0.01716 -0.03497 -0.00001 0.03684 -0.06992 77 2S -0.03514 0.06173 0.00178 -0.06967 0.14246 78 2PX -0.00061 0.00466 0.20657 0.00177 0.00095 79 2PY -0.04117 0.09104 0.00017 -0.06271 0.15339 80 2PZ 0.06875 -0.14255 -0.00109 0.13763 -0.23728 81 3S 0.00783 0.02378 -0.01020 -0.08940 0.13949 82 3PX -0.00126 0.00519 0.14376 0.00461 -0.00020 83 3PY -0.01191 0.01896 0.00710 0.01195 0.09853 84 3PZ 0.00116 -0.02823 0.00440 0.05265 -0.07108 85 4XX 0.00180 -0.00443 0.00002 0.00380 -0.00587 86 4YY 0.00071 -0.00300 0.00000 0.00955 -0.00119 87 4ZZ -0.00425 0.00783 0.00020 -0.00847 -0.00334 88 4XY 0.00008 -0.00008 0.00671 -0.00016 -0.00007 89 4XZ -0.00001 -0.00014 -0.01039 0.00000 0.00008 90 4YZ 0.00488 -0.00981 0.00020 0.00090 -0.01227 91 7 H 1S 0.01166 -0.02558 0.00091 0.01290 -0.05125 92 2S 0.01842 -0.03217 -0.00096 0.00445 -0.10779 93 8 N 1S 0.01195 -0.02032 -0.00818 -0.06335 0.00000 94 2S -0.02130 0.03656 0.01901 0.13184 0.00000 95 2PX 0.00573 -0.01187 0.09686 -0.02652 0.00000 96 2PY 0.07488 -0.15799 0.00191 -0.33353 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00879 98 3S -0.01690 0.01491 0.02463 0.20647 0.00000 99 3PX 0.00732 -0.01577 0.04330 -0.03484 0.00000 100 3PY 0.03752 -0.07380 0.00100 -0.20234 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.01816 102 4XX 0.00255 -0.00419 -0.00498 -0.00620 0.00000 103 4YY -0.00694 0.01155 0.00260 0.00409 0.00000 104 4ZZ 0.00256 -0.00551 0.00156 -0.00804 0.00000 105 4XY -0.00268 0.00550 -0.01202 0.01048 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00048 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01435 108 9 H 1S 0.01136 -0.02671 -0.00315 -0.04524 0.02093 109 2S 0.00776 -0.01681 0.00617 -0.05401 0.04566 110 10 H 1S 0.01136 -0.02671 -0.00315 -0.04524 -0.02093 111 2S 0.00776 -0.01681 0.00617 -0.05401 -0.04566 112 11 H 1S 0.01166 -0.02558 0.00091 0.01290 0.05125 113 2S 0.01842 -0.03217 -0.00096 0.00445 0.10779 114 12 H 1S -0.00862 0.01993 0.00028 -0.01757 -0.03003 115 2S -0.01389 0.02893 0.00170 -0.03708 -0.05546 116 13 H 1S -0.00044 0.00073 -0.00014 -0.00517 0.00000 117 2S 0.00255 -0.00390 -0.00125 -0.00495 0.00000 118 14 H 1S -0.00862 0.01993 0.00028 -0.01757 0.03003 119 2S -0.01389 0.02893 0.00170 -0.03708 0.05546 66 67 68 69 70 66 3S 0.19930 67 3PX -0.01126 0.11416 68 3PY -0.01854 -0.01455 0.02851 69 3PZ 0.00000 0.00000 0.00000 0.02579 70 4XX -0.00968 0.00054 0.00169 0.00000 0.00109 71 4YY -0.00361 -0.00019 -0.00374 0.00000 -0.00007 72 4ZZ -0.00219 0.00108 0.00201 0.00000 0.00049 73 4XY 0.00080 -0.00430 0.00231 0.00000 0.00006 74 4XZ 0.00000 0.00000 0.00000 -0.00080 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00147 0.00000 76 6 C 1S 0.00269 -0.00032 0.00201 -0.00377 0.00174 77 2S 0.02729 0.00159 -0.02281 0.01820 -0.00411 78 2PX -0.00921 0.12342 -0.02113 -0.01160 -0.00028 79 2PY 0.03956 0.00192 0.05005 0.02769 -0.00202 80 2PZ -0.14566 -0.00198 0.03200 -0.03719 0.00534 81 3S 0.00462 -0.00398 -0.00176 0.00538 -0.00133 82 3PX -0.00580 0.08749 -0.01643 -0.00869 -0.00035 83 3PY -0.00726 0.00398 0.01414 0.01534 -0.00077 84 3PZ -0.03018 0.00198 -0.00128 -0.00595 0.00051 85 4XX -0.00221 0.00001 0.00113 -0.00070 0.00027 86 4YY -0.00312 -0.00025 -0.00084 -0.00044 0.00000 87 4ZZ 0.00479 0.00027 0.00152 -0.00054 -0.00023 88 4XY -0.00034 0.00416 -0.00053 0.00036 0.00001 89 4XZ 0.00040 -0.00606 0.00077 -0.00002 0.00000 90 4YZ -0.01011 0.00026 0.00128 -0.00364 0.00042 91 7 H 1S -0.05810 0.00107 0.02459 -0.01246 0.00087 92 2S -0.05469 -0.00005 0.02809 -0.02358 0.00174 93 8 N 1S 0.00926 -0.00350 0.01551 0.00000 0.00260 94 2S -0.02532 0.00733 -0.02922 0.00000 -0.00509 95 2PX 0.01339 0.02563 0.03878 0.00000 0.00215 96 2PY -0.07138 0.01740 -0.00168 0.00000 0.01105 97 2PZ 0.00000 0.00000 0.00000 0.02601 0.00000 98 3S -0.04769 0.00474 -0.04501 0.00000 -0.00561 99 3PX 0.00678 0.00135 0.03333 0.00000 0.00207 100 3PY -0.02320 0.00629 0.00826 0.00000 0.00602 101 3PZ 0.00000 0.00000 0.00000 0.01311 0.00000 102 4XX -0.00120 -0.00149 -0.00021 0.00000 0.00030 103 4YY 0.00743 0.00070 0.00035 0.00000 -0.00057 104 4ZZ -0.00407 0.00132 -0.00015 0.00000 0.00032 105 4XY 0.00369 -0.00760 0.00152 0.00000 -0.00034 106 4XZ 0.00000 0.00000 0.00000 -0.00147 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00172 0.00000 108 9 H 1S -0.02912 0.00764 -0.01666 -0.00857 0.00094 109 2S -0.01174 0.00991 -0.00300 0.00069 0.00129 110 10 H 1S -0.02912 0.00764 -0.01666 0.00857 0.00094 111 2S -0.01174 0.00991 -0.00300 -0.00069 0.00129 112 11 H 1S -0.05810 0.00107 0.02459 0.01246 0.00087 113 2S -0.05469 -0.00005 0.02809 0.02358 0.00174 114 12 H 1S 0.04369 0.00093 0.00797 -0.03218 -0.00003 115 2S 0.04518 0.00211 0.00936 -0.03849 -0.00018 116 13 H 1S 0.01822 0.00018 -0.00175 0.00000 -0.00008 117 2S 0.02258 -0.00068 -0.01467 0.00000 -0.00022 118 14 H 1S 0.04369 0.00093 0.00797 0.03218 -0.00003 119 2S 0.04518 0.00211 0.00936 0.03849 -0.00018 71 72 73 74 75 71 4YY 0.00213 72 4ZZ -0.00121 0.00154 73 4XY 0.00017 -0.00010 0.00186 74 4XZ 0.00000 0.00000 0.00000 0.00079 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00162 76 6 C 1S 0.00111 -0.00469 0.00007 0.00001 0.00521 77 2S -0.00309 0.00718 -0.00027 0.00001 -0.01037 78 2PX -0.00019 0.00059 -0.01224 0.01176 0.00021 79 2PY -0.01442 0.00941 -0.00028 0.00001 0.00069 80 2PZ 0.00216 0.00370 0.00018 0.00006 0.01098 81 3S -0.00671 0.00920 0.00024 0.00034 -0.01160 82 3PX -0.00008 0.00024 -0.00926 0.00859 0.00008 83 3PY -0.00270 0.00246 -0.00013 0.00023 -0.00200 84 3PZ 0.00278 -0.00027 -0.00072 -0.00027 0.00334 85 4XX 0.00021 -0.00035 0.00001 -0.00001 0.00040 86 4YY 0.00072 -0.00049 -0.00004 0.00001 -0.00008 87 4ZZ -0.00087 0.00064 0.00001 0.00001 0.00040 88 4XY 0.00002 0.00001 0.00009 -0.00038 -0.00001 89 4XZ -0.00001 -0.00002 0.00029 0.00003 0.00000 90 4YZ -0.00015 0.00051 0.00002 -0.00001 0.00044 91 7 H 1S -0.00536 0.00839 -0.00008 0.00007 0.00320 92 2S -0.00539 0.00676 0.00061 0.00011 0.00662 93 8 N 1S -0.00846 0.00445 -0.00235 0.00000 0.00000 94 2S 0.01801 -0.00909 0.00562 0.00000 0.00000 95 2PX 0.00028 0.00053 0.03158 0.00000 0.00000 96 2PY -0.01310 0.01554 0.00163 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00027 0.01753 98 3S 0.02686 -0.01465 0.00971 0.00000 0.00000 99 3PX -0.00004 0.00107 0.02651 0.00000 0.00000 100 3PY -0.00887 0.00928 0.00465 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00053 0.00818 102 4XX -0.00072 0.00040 -0.00131 0.00000 0.00000 103 4YY 0.00005 -0.00024 0.00037 0.00000 0.00000 104 4ZZ -0.00009 0.00041 0.00027 0.00000 0.00000 105 4XY 0.00013 -0.00044 0.00008 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00098 107 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00100 108 9 H 1S 0.00149 0.00162 -0.00447 0.00027 -0.00961 109 2S -0.00307 0.00327 -0.00366 0.00072 -0.00696 110 10 H 1S 0.00149 0.00162 -0.00447 -0.00027 0.00961 111 2S -0.00307 0.00327 -0.00366 -0.00072 0.00696 112 11 H 1S -0.00536 0.00839 -0.00008 -0.00007 -0.00320 113 2S -0.00539 0.00676 0.00061 -0.00011 -0.00662 114 12 H 1S -0.00260 0.00036 -0.00001 -0.00001 -0.00088 115 2S -0.00390 0.00116 0.00011 0.00004 -0.00022 116 13 H 1S 0.00191 -0.00078 0.00003 0.00000 0.00000 117 2S 0.00375 -0.00193 0.00000 0.00000 0.00000 118 14 H 1S -0.00260 0.00036 -0.00001 0.00001 0.00088 119 2S -0.00390 0.00116 0.00011 -0.00004 0.00022 76 77 78 79 80 76 6 C 1S 2.05213 77 2S -0.06121 0.32355 78 2PX 0.00016 0.00142 0.35976 79 2PY 0.00108 -0.00876 0.00064 0.41749 80 2PZ -0.00121 -0.00195 -0.00031 0.00315 0.40715 81 3S -0.16920 0.25586 -0.00350 0.03740 -0.01218 82 3PX 0.00076 -0.00013 0.25643 -0.00135 -0.00088 83 3PY -0.00755 0.02212 0.00765 0.13788 -0.00567 84 3PZ -0.00161 0.02188 0.00208 -0.02865 0.12229 85 4XX -0.01128 -0.01597 -0.00008 -0.00090 -0.00025 86 4YY -0.01811 -0.00114 0.00056 -0.01101 0.00160 87 4ZZ -0.01953 0.00078 0.00017 0.01655 0.00478 88 4XY 0.00002 -0.00001 -0.00387 -0.00012 -0.00006 89 4XZ -0.00002 -0.00002 -0.00680 -0.00002 -0.00003 90 4YZ -0.00197 0.00328 -0.00019 -0.00028 0.01967 91 7 H 1S -0.05980 0.11219 0.00096 0.13087 0.23103 92 2S -0.01288 0.02345 -0.00260 0.12230 0.21637 93 8 N 1S -0.00393 0.00730 0.00800 0.01539 -0.00557 94 2S 0.00919 -0.01759 -0.01876 -0.03323 0.01320 95 2PX -0.00144 0.00140 -0.09739 0.00483 -0.00137 96 2PY -0.01346 0.02660 -0.01653 0.04206 -0.03743 97 2PZ 0.01051 -0.02064 0.00247 -0.02621 0.00559 98 3S 0.01231 -0.01787 -0.03434 -0.11153 0.02450 99 3PX -0.00179 0.00219 -0.10344 0.00942 -0.00115 100 3PY -0.00647 0.01061 -0.02644 0.04332 -0.03015 101 3PZ 0.00510 -0.01102 0.01119 -0.00597 -0.00788 102 4XX -0.00002 -0.00010 0.00351 0.00054 -0.00023 103 4YY -0.00044 0.00092 -0.00016 0.00334 -0.00290 104 4ZZ -0.00012 0.00032 -0.00084 0.00201 0.00037 105 4XY 0.00030 -0.00066 -0.00637 -0.00064 0.00136 106 4XZ -0.00060 0.00124 0.00106 0.00134 -0.00030 107 4YZ 0.00218 -0.00445 -0.00009 -0.00715 0.00750 108 9 H 1S -0.00924 0.01887 0.01684 0.02799 -0.02134 109 2S -0.01113 0.02284 0.02744 0.04486 -0.03446 110 10 H 1S 0.00679 -0.01310 0.01513 -0.01883 0.01205 111 2S 0.00367 -0.00750 0.00970 -0.00502 0.02816 112 11 H 1S -0.00731 0.01607 -0.00015 0.01350 -0.02928 113 2S -0.01293 0.02620 -0.00526 0.03244 -0.06412 114 12 H 1S -0.00073 0.00105 0.00015 -0.00278 -0.00397 115 2S 0.00141 -0.00252 0.00062 -0.00443 -0.00405 116 13 H 1S -0.00834 0.01920 0.00000 -0.03426 -0.00186 117 2S -0.01372 0.02914 -0.00038 -0.06755 -0.00790 118 14 H 1S 0.01328 -0.02824 0.00000 0.04183 -0.01810 119 2S 0.01757 -0.03203 -0.00075 0.08092 -0.04207 81 82 83 84 85 81 3S 0.25079 82 3PX -0.00396 0.18500 83 3PY 0.03012 0.00507 0.05869 84 3PZ -0.00008 0.00192 -0.01130 0.04766 85 4XX -0.01151 0.00000 -0.00147 -0.00103 0.00092 86 4YY -0.00201 0.00053 -0.00230 0.00092 0.00018 87 4ZZ 0.00283 -0.00001 0.00394 0.00050 -0.00001 88 4XY -0.00042 -0.00235 0.00005 0.00023 0.00001 89 4XZ 0.00040 -0.00472 -0.00020 -0.00022 0.00000 90 4YZ 0.00422 -0.00026 0.00000 0.00470 -0.00020 91 7 H 1S 0.10195 -0.00087 0.04653 0.06507 -0.00608 92 2S 0.03032 -0.00360 0.03419 0.05191 -0.00213 93 8 N 1S 0.01996 0.00748 -0.00476 -0.00568 -0.00044 94 2S -0.04078 -0.01744 0.00798 0.01043 0.00102 95 2PX 0.00946 -0.08685 0.00091 -0.01500 -0.00018 96 2PY 0.06971 -0.01822 -0.00606 -0.03575 -0.00093 97 2PZ -0.07479 -0.00054 -0.01318 0.01148 0.00067 98 3S -0.06017 -0.02990 -0.00722 0.02282 0.00125 99 3PX 0.01205 -0.08800 0.00155 -0.01439 -0.00020 100 3PY 0.04026 -0.02470 -0.00053 -0.02630 -0.00039 101 3PZ -0.03420 0.00702 -0.00245 0.00089 0.00037 102 4XX 0.00115 0.00321 -0.00069 -0.00003 0.00002 103 4YY -0.00042 -0.00021 0.00110 -0.00047 -0.00009 104 4ZZ 0.00170 -0.00100 0.00049 -0.00086 0.00000 105 4XY -0.00141 -0.00421 -0.00004 0.00098 0.00001 106 4XZ 0.00421 0.00091 0.00072 -0.00062 -0.00004 107 4YZ -0.00624 -0.00011 -0.00401 0.00265 0.00018 108 9 H 1S 0.04934 0.01377 0.01485 -0.01346 -0.00056 109 2S 0.04688 0.02140 0.01859 -0.01729 -0.00090 110 10 H 1S -0.03776 0.01026 -0.01041 0.00682 0.00057 111 2S -0.01878 0.00712 -0.01086 0.00851 0.00016 112 11 H 1S 0.04310 -0.00031 0.02001 -0.02313 -0.00023 113 2S 0.05011 -0.00450 0.02974 -0.03375 -0.00057 114 12 H 1S 0.02092 -0.00008 -0.00472 -0.00788 0.00001 115 2S 0.02288 0.00006 -0.00972 -0.01349 -0.00010 116 13 H 1S 0.04132 0.00002 -0.02934 0.01028 -0.00013 117 2S 0.03942 -0.00009 -0.03761 0.01441 -0.00039 118 14 H 1S -0.05381 -0.00001 0.00828 -0.00019 0.00074 119 2S -0.04955 -0.00086 0.02017 -0.00744 0.00124 86 87 88 89 90 86 4YY 0.00084 87 4ZZ -0.00047 0.00125 88 4XY -0.00001 -0.00001 0.00055 89 4XZ -0.00001 0.00000 -0.00019 0.00034 90 4YZ -0.00001 0.00033 0.00001 0.00000 0.00159 91 7 H 1S -0.00305 0.00933 -0.00007 -0.00005 0.01363 92 2S -0.00309 0.00919 -0.00011 0.00005 0.01325 93 8 N 1S -0.00161 0.00110 -0.00029 0.00001 0.00083 94 2S 0.00304 -0.00245 0.00067 -0.00007 -0.00148 95 2PX -0.00157 0.00107 0.00348 -0.00061 0.00077 96 2PY -0.00797 0.00506 0.00022 0.00036 0.00506 97 2PZ 0.00132 -0.00049 -0.00015 -0.00001 -0.00053 98 3S 0.00624 -0.00671 0.00100 0.00004 -0.00123 99 3PX -0.00171 0.00124 0.00217 0.00065 0.00091 100 3PY -0.00539 0.00399 0.00018 0.00046 0.00213 101 3PZ 0.00064 -0.00035 -0.00039 0.00002 -0.00065 102 4XX -0.00010 0.00003 -0.00017 0.00005 0.00008 103 4YY -0.00001 0.00021 0.00007 -0.00006 -0.00032 104 4ZZ -0.00023 0.00016 0.00005 -0.00001 0.00020 105 4XY 0.00024 -0.00014 -0.00027 0.00035 -0.00016 106 4XZ -0.00007 0.00002 -0.00003 0.00000 0.00002 107 4YZ 0.00011 0.00004 0.00000 0.00000 0.00037 108 9 H 1S -0.00175 0.00072 -0.00020 -0.00011 0.00033 109 2S -0.00195 0.00108 -0.00020 -0.00036 -0.00063 110 10 H 1S -0.00024 0.00053 -0.00021 -0.00014 0.00135 111 2S -0.00091 0.00172 0.00033 -0.00043 0.00251 112 11 H 1S 0.00081 -0.00275 0.00003 -0.00002 -0.00143 113 2S 0.00029 -0.00291 0.00003 0.00010 -0.00304 114 12 H 1S 0.00003 0.00074 -0.00001 0.00000 0.00096 115 2S -0.00014 0.00154 0.00002 -0.00003 0.00242 116 13 H 1S -0.00127 -0.00107 0.00000 0.00001 -0.00163 117 2S -0.00071 -0.00237 -0.00002 0.00005 -0.00230 118 14 H 1S 0.00221 0.00071 0.00001 -0.00001 -0.00922 119 2S -0.00099 0.00225 0.00006 -0.00004 -0.00953 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.17834 0.17049 93 8 N 1S 0.00654 0.00545 2.05866 94 2S -0.01401 -0.01047 -0.11461 0.38671 95 2PX 0.00328 0.01518 -0.02506 0.06184 0.66288 96 2PY 0.01861 0.03274 -0.00590 0.01738 0.04339 97 2PZ -0.01318 0.00114 0.00000 0.00000 0.00000 98 3S -0.03532 -0.03343 -0.20883 0.45381 0.13119 99 3PX 0.00551 0.01618 -0.02683 0.06796 0.53225 100 3PY 0.01030 0.02153 -0.00290 0.01153 0.09826 101 3PZ -0.01070 -0.00354 0.00000 0.00000 0.00000 102 4XX 0.00017 -0.00011 -0.00910 -0.01641 -0.02582 103 4YY -0.00037 -0.00055 -0.01714 0.00057 0.00844 104 4ZZ 0.00140 0.00192 -0.02121 0.00977 0.00508 105 4XY -0.00025 -0.00079 0.00364 -0.00798 -0.00462 106 4XZ 0.00072 -0.00011 0.00000 0.00000 0.00000 107 4YZ 0.00090 0.00300 0.00000 0.00000 0.00000 108 9 H 1S 0.00569 -0.00218 -0.04996 0.10462 -0.10172 109 2S 0.00377 -0.00526 0.00152 -0.00585 -0.06528 110 10 H 1S -0.00028 0.01154 -0.04996 0.10462 -0.10172 111 2S 0.01657 0.02543 0.00152 -0.00585 -0.06528 112 11 H 1S -0.01222 -0.02333 0.00654 -0.01401 0.00328 113 2S -0.02333 -0.03708 0.00545 -0.01047 0.01518 114 12 H 1S 0.00244 0.00952 0.00274 -0.00499 0.00138 115 2S 0.00540 0.01949 0.00442 -0.00878 0.00579 116 13 H 1S -0.00966 -0.02203 -0.00144 0.00407 -0.00126 117 2S -0.02110 -0.03636 -0.00235 0.00596 -0.00308 118 14 H 1S -0.02270 -0.02374 0.00274 -0.00499 0.00138 119 2S -0.02436 -0.02582 0.00442 -0.00878 0.00579 96 97 98 99 100 96 2PY 0.47277 97 2PZ 0.00000 0.48291 98 3S -0.03506 0.00000 0.57355 99 3PX 0.06471 0.00000 0.12218 0.43393 100 3PY 0.27491 0.00000 -0.01928 0.09719 0.17134 101 3PZ 0.00000 0.23444 0.00000 0.00000 0.00000 102 4XX 0.00252 0.00000 -0.02112 -0.02103 -0.00128 103 4YY -0.01091 0.00000 0.00173 0.00601 -0.00475 104 4ZZ 0.01756 0.00000 0.00992 0.00555 0.01050 105 4XY -0.01828 0.00000 -0.00736 -0.00395 -0.01044 106 4XZ 0.00000 -0.02689 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.01480 0.00000 0.00000 0.00000 108 9 H 1S 0.12183 -0.24266 0.09573 -0.06939 0.05669 109 2S 0.07219 -0.14822 -0.02687 -0.04907 0.03439 110 10 H 1S 0.12183 0.24266 0.09573 -0.06939 0.05669 111 2S 0.07219 0.14822 -0.02687 -0.04907 0.03439 112 11 H 1S 0.01861 0.01318 -0.03532 0.00551 0.01030 113 2S 0.03274 -0.00114 -0.03343 0.01618 0.02153 114 12 H 1S 0.01230 0.00066 -0.02665 0.00216 0.01575 115 2S 0.02740 0.00360 -0.03490 0.00650 0.02535 116 13 H 1S -0.00278 0.00000 0.00782 -0.00205 0.00019 117 2S -0.00693 0.00000 0.02192 -0.00433 -0.00540 118 14 H 1S 0.01230 -0.00066 -0.02665 0.00216 0.01575 119 2S 0.02740 -0.00360 -0.03490 0.00650 0.02535 101 102 103 104 105 101 3PZ 0.11528 102 4XX 0.00000 0.00168 103 4YY 0.00000 -0.00037 0.00076 104 4ZZ 0.00000 -0.00024 -0.00020 0.00106 105 4XY 0.00000 0.00030 0.00033 -0.00089 0.00125 106 4XZ -0.01300 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00669 0.00000 0.00000 0.00000 0.00000 108 9 H 1S -0.11682 0.00110 -0.00410 0.00672 -0.00661 109 2S -0.06973 0.00317 -0.00232 0.00239 -0.00300 110 10 H 1S 0.11682 0.00110 -0.00410 0.00672 -0.00661 111 2S 0.06973 0.00317 -0.00232 0.00239 -0.00300 112 11 H 1S 0.01070 0.00017 -0.00037 0.00140 -0.00025 113 2S 0.00354 -0.00011 -0.00055 0.00192 -0.00079 114 12 H 1S 0.00140 0.00036 0.00062 0.00047 -0.00036 115 2S 0.00243 0.00036 0.00077 0.00093 -0.00089 116 13 H 1S 0.00000 0.00025 -0.00032 -0.00010 -0.00003 117 2S 0.00000 0.00027 -0.00067 -0.00049 0.00007 118 14 H 1S -0.00140 0.00036 0.00062 0.00047 -0.00036 119 2S -0.00243 0.00036 0.00077 0.00093 -0.00089 106 107 108 109 110 106 4XZ 0.00151 107 4YZ -0.00082 0.00094 108 9 H 1S 0.01352 -0.00828 0.20686 109 2S 0.00832 -0.00615 0.10867 0.07246 110 10 H 1S -0.01352 0.00828 -0.04002 -0.04621 0.20686 111 2S -0.00832 0.00615 -0.04621 -0.03080 0.10867 112 11 H 1S -0.00072 -0.00090 -0.00028 0.01657 0.00569 113 2S 0.00011 -0.00300 0.01154 0.02543 -0.00218 114 12 H 1S -0.00015 0.00119 -0.00147 -0.00364 0.00496 115 2S -0.00032 0.00216 -0.00216 -0.00473 0.01021 116 13 H 1S 0.00000 0.00000 -0.00052 -0.00438 -0.00052 117 2S 0.00000 0.00000 -0.00132 -0.00682 -0.00132 118 14 H 1S 0.00015 -0.00119 0.00496 0.01021 -0.00147 119 2S 0.00032 -0.00216 0.01021 0.01666 -0.00216 111 112 113 114 115 111 2S 0.07246 112 11 H 1S 0.00377 0.21739 113 2S -0.00526 0.17834 0.17049 114 12 H 1S 0.01021 -0.02270 -0.02374 0.21788 115 2S 0.01666 -0.02436 -0.02582 0.17425 0.15984 116 13 H 1S -0.00438 -0.00966 -0.02203 -0.02168 -0.02292 117 2S -0.00682 -0.02110 -0.03636 -0.02235 -0.02367 118 14 H 1S -0.00364 0.00244 0.00952 -0.01082 -0.02459 119 2S -0.00473 0.00540 0.01949 -0.02459 -0.04053 116 117 118 119 116 13 H 1S 0.21719 117 2S 0.17503 0.16119 118 14 H 1S -0.02168 -0.02235 0.21788 119 2S -0.02292 -0.02367 0.17425 0.15984 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.01394 0.33023 3 2PX 0.00000 0.00000 0.32598 4 2PY 0.00000 0.00000 0.00000 0.42023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42429 6 3S -0.03102 0.21005 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12463 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07168 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06954 10 4XX -0.00088 -0.01153 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00175 0.00000 0.00000 0.00000 12 4ZZ -0.00155 0.00091 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 -0.00053 0.00000 -0.00070 -0.00205 17 2S -0.00053 0.01075 0.00000 0.01109 0.03068 18 2PX 0.00000 0.00000 0.02106 0.00000 0.00000 19 2PY -0.00072 0.01039 0.00000 0.00050 0.02567 20 2PZ -0.00206 0.03192 0.00000 0.02694 0.04819 21 3S 0.00029 0.00764 0.00000 0.00565 0.02669 22 3PX 0.00000 0.00000 0.03155 0.00000 0.00000 23 3PY -0.00011 0.00602 0.00000 0.00050 0.00555 24 3PZ -0.00110 0.01370 0.00000 0.01275 0.00561 25 4XX 0.00000 -0.00034 0.00000 -0.00016 -0.00062 26 4YY 0.00001 -0.00033 0.00000 -0.00035 -0.00007 27 4ZZ -0.00013 0.00170 0.00000 0.00196 -0.00105 28 4XY 0.00000 0.00000 0.00049 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00145 0.00000 0.00000 30 4YZ -0.00015 0.00171 0.00000 -0.00003 0.00255 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00011 0.00000 0.00000 -0.00041 33 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00041 0.00000 0.00000 -0.00106 36 3S -0.00004 -0.00037 0.00000 0.00000 -0.00292 37 3PX 0.00000 0.00000 -0.00080 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00029 0.00000 39 3PZ -0.00003 -0.00142 0.00000 0.00000 -0.00206 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 42 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00024 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00002 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 -0.00001 0.00000 -0.00001 -0.00002 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 0.00001 -0.00005 50 2PZ 0.00000 -0.00002 0.00000 -0.00005 -0.00003 51 3S 0.00005 -0.00097 0.00000 -0.00031 -0.00184 52 3PX 0.00000 0.00000 -0.00166 0.00000 0.00000 53 3PY 0.00005 -0.00066 0.00000 -0.00004 -0.00076 54 3PZ 0.00009 -0.00127 0.00000 -0.00091 -0.00095 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 -0.00009 0.00000 -0.00033 -0.00006 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 -0.00020 0.00000 -0.00045 -0.00010 65 2PZ 0.00000 -0.00012 0.00000 -0.00029 -0.00006 66 3S -0.00003 -0.00060 0.00000 -0.00166 -0.00200 67 3PX 0.00000 0.00000 -0.00060 0.00000 0.00000 68 3PY -0.00025 0.00235 0.00000 0.00578 -0.00001 69 3PZ 0.00003 -0.00088 0.00000 -0.00044 -0.00065 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 72 4ZZ 0.00000 -0.00001 0.00000 -0.00003 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00008 0.00000 76 6 C 1S 0.00000 -0.00055 0.00000 -0.00286 0.00000 77 2S -0.00055 0.01126 0.00000 0.04362 0.00000 78 2PX 0.00000 0.00000 0.02186 0.00000 0.00000 79 2PY -0.00279 0.04191 0.00000 0.09948 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00174 81 3S 0.00047 0.00634 0.00000 0.02660 -0.00004 82 3PX 0.00000 0.00000 0.03246 0.00000 0.00000 83 3PY -0.00138 0.02051 0.00000 0.01740 0.00003 84 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00887 85 4XX 0.00000 -0.00034 0.00000 -0.00074 0.00000 86 4YY -0.00027 0.00349 0.00000 0.00174 0.00000 87 4ZZ 0.00000 -0.00057 0.00000 -0.00145 0.00000 88 4XY 0.00000 0.00000 0.00192 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00217 91 7 H 1S 0.00000 -0.00019 0.00000 -0.00057 -0.00014 92 2S 0.00022 -0.00313 0.00000 -0.00870 -0.00233 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00002 0.00000 0.00009 0.00001 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00004 0.00000 0.00016 0.00002 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 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 0.00016 0.00000 0.00003 0.00052 116 13 H 1S 0.00000 -0.00019 0.00000 -0.00049 -0.00023 117 2S 0.00022 -0.00315 0.00000 -0.00745 -0.00307 118 14 H 1S -0.00199 0.03145 0.00000 0.02398 0.07569 119 2S -0.00131 0.01288 0.00000 0.01525 0.04962 6 7 8 9 10 6 3S 0.22743 7 3PX 0.00000 0.14799 8 3PY 0.00000 0.00000 0.04464 9 3PZ 0.00000 0.00000 0.00000 0.03951 10 4XX -0.00731 0.00000 0.00000 0.00000 0.00094 11 4YY -0.00154 0.00000 0.00000 0.00000 0.00007 12 4ZZ 0.00177 0.00000 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 0.00023 0.00000 -0.00053 -0.00081 0.00000 17 2S 0.00899 0.00000 0.00404 0.01654 -0.00034 18 2PX 0.00000 0.03134 0.00000 0.00000 0.00000 19 2PY 0.01298 0.00000 -0.00012 0.00780 -0.00025 20 2PZ 0.02156 0.00000 0.01299 0.00390 -0.00053 21 3S -0.00293 0.00000 0.00030 0.01472 -0.00051 22 3PX 0.00000 0.05087 0.00000 0.00000 0.00000 23 3PY 0.00856 0.00000 0.00255 0.00233 -0.00021 24 3PZ 0.00760 0.00000 0.00776 -0.00092 -0.00033 25 4XX -0.00057 0.00000 -0.00008 -0.00052 0.00002 26 4YY -0.00138 0.00000 -0.00051 -0.00028 0.00000 27 4ZZ 0.00243 0.00000 0.00080 -0.00041 -0.00003 28 4XY 0.00000 0.00030 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00101 0.00000 0.00000 0.00000 30 4YZ 0.00059 0.00000 -0.00010 0.00010 -0.00003 31 3 C 1S -0.00004 0.00000 0.00000 -0.00003 0.00000 32 2S -0.00037 0.00000 0.00000 -0.00142 0.00000 33 2PX 0.00000 -0.00080 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00029 0.00000 0.00000 35 2PZ -0.00292 0.00000 0.00000 -0.00206 0.00000 36 3S 0.00204 0.00000 0.00000 -0.00380 -0.00001 37 3PX 0.00000 -0.00384 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00083 0.00000 0.00000 39 3PZ -0.00380 0.00000 0.00000 -0.00118 -0.00003 40 4XX -0.00001 0.00000 0.00000 -0.00003 0.00000 41 4YY -0.00014 0.00000 0.00000 -0.00021 0.00000 42 4ZZ 0.00044 0.00000 0.00000 0.00075 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00009 0.00000 0.00000 46 4 C 1S 0.00005 0.00000 0.00002 0.00007 0.00000 47 2S -0.00079 0.00000 -0.00028 -0.00089 0.00000 48 2PX 0.00000 -0.00155 0.00000 0.00000 0.00000 49 2PY -0.00035 0.00000 0.00027 -0.00089 0.00000 50 2PZ -0.00121 0.00000 -0.00086 0.00023 0.00000 51 3S -0.00598 0.00000 -0.00089 -0.00447 0.00002 52 3PX 0.00000 -0.00825 0.00000 0.00000 0.00000 53 3PY -0.00193 0.00000 0.00002 -0.00094 0.00001 54 3PZ -0.00422 0.00000 -0.00122 0.00011 0.00002 55 4XX 0.00002 0.00000 0.00000 0.00001 0.00000 56 4YY 0.00001 0.00000 0.00004 -0.00005 0.00000 57 4ZZ 0.00002 0.00000 -0.00008 0.00009 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 0.00003 -0.00002 0.00000 61 5 C 1S -0.00004 0.00000 0.00009 -0.00010 0.00000 62 2S -0.00063 0.00000 -0.00273 0.00050 0.00000 63 2PX 0.00000 -0.00086 0.00000 0.00000 0.00000 64 2PY -0.00302 0.00000 -0.00388 0.00150 0.00000 65 2PZ 0.00021 0.00000 0.00034 0.00007 0.00000 66 3S -0.00103 0.00000 -0.00624 -0.00099 0.00000 67 3PX 0.00000 -0.00327 0.00000 0.00000 0.00000 68 3PY 0.00359 0.00000 0.00424 0.00006 -0.00008 69 3PZ -0.00062 0.00000 0.00140 0.00027 0.00000 70 4XX -0.00002 0.00000 -0.00002 -0.00001 0.00000 71 4YY 0.00032 0.00000 0.00063 -0.00009 0.00000 72 4ZZ -0.00016 0.00000 -0.00025 0.00002 0.00000 73 4XY 0.00000 0.00006 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00015 0.00000 0.00000 0.00000 75 4YZ 0.00008 0.00000 0.00010 0.00001 0.00000 76 6 C 1S 0.00000 0.00000 -0.00173 0.00000 0.00000 77 2S 0.01135 0.00000 0.02437 -0.00001 -0.00036 78 2PX 0.00000 0.03224 0.00000 0.00000 0.00000 79 2PY 0.03306 0.00000 0.01593 0.00002 -0.00082 80 2PZ 0.00003 0.00000 -0.00001 0.00614 0.00000 81 3S -0.00422 0.00000 0.01163 -0.00004 -0.00047 82 3PX 0.00000 0.05199 0.00000 0.00000 0.00000 83 3PY 0.01425 0.00000 0.00189 0.00002 -0.00060 84 3PZ 0.00002 0.00000 -0.00005 0.00973 0.00000 85 4XX -0.00062 0.00000 -0.00064 0.00000 0.00002 86 4YY 0.00340 0.00000 0.00057 0.00000 -0.00006 87 4ZZ -0.00179 0.00000 -0.00158 0.00000 0.00001 88 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00048 0.00000 91 7 H 1S -0.00334 0.00000 -0.00149 0.00014 0.00000 92 2S -0.01178 0.00000 -0.00904 -0.00121 0.00009 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00002 0.00000 0.00007 0.00000 0.00000 95 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2PY 0.00005 0.00000 0.00014 -0.00003 0.00000 97 2PZ 0.00001 0.00000 0.00003 0.00000 0.00000 98 3S 0.00050 0.00000 0.00134 -0.00005 0.00000 99 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 100 3PY 0.00077 0.00000 0.00167 -0.00020 0.00000 101 3PZ 0.00012 0.00000 0.00013 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00005 0.00000 -0.00010 0.00001 0.00000 110 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 111 2S 0.00000 0.00002 -0.00008 0.00001 0.00000 112 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 113 2S 0.00019 0.00000 0.00006 0.00012 0.00000 114 12 H 1S 0.00009 0.00000 0.00004 0.00017 0.00000 115 2S 0.00127 0.00000 0.00041 0.00211 0.00000 116 13 H 1S -0.00403 0.00000 -0.00073 -0.00127 0.00000 117 2S -0.01359 0.00000 -0.00575 -0.00425 0.00009 118 14 H 1S 0.03687 0.00000 0.01070 0.03347 -0.00073 119 2S 0.02050 0.00000 0.00909 0.03083 -0.00081 11 12 13 14 15 11 4YY 0.00105 12 4ZZ -0.00022 0.00140 13 4XY 0.00000 0.00000 0.00073 14 4XZ 0.00000 0.00000 0.00000 0.00037 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 16 2 C 1S 0.00001 -0.00012 0.00000 0.00000 -0.00015 17 2S -0.00035 0.00171 0.00000 0.00000 0.00163 18 2PX 0.00000 0.00000 0.00068 0.00154 0.00000 19 2PY -0.00037 0.00242 0.00000 0.00000 -0.00004 20 2PZ -0.00046 -0.00096 0.00000 0.00000 0.00217 21 3S -0.00026 0.00117 0.00000 0.00000 0.00078 22 3PX 0.00000 0.00000 0.00054 0.00105 0.00000 23 3PY -0.00043 0.00043 0.00000 0.00000 0.00005 24 3PZ -0.00049 -0.00014 0.00000 0.00000 0.00013 25 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00003 26 4YY 0.00004 -0.00021 0.00000 0.00000 0.00002 27 4ZZ -0.00014 0.00015 0.00000 0.00000 -0.00015 28 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 29 4XZ 0.00000 0.00000 -0.00006 -0.00001 0.00000 30 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00004 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00004 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00001 0.00024 0.00000 0.00000 0.00000 36 3S -0.00014 0.00044 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00021 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 39 3PZ -0.00021 0.00075 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 0.00000 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 0.00001 0.00003 0.00000 0.00000 -0.00001 52 3PX 0.00000 0.00000 0.00002 -0.00001 0.00000 53 3PY 0.00004 -0.00006 0.00000 0.00000 0.00003 54 3PZ -0.00007 0.00016 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00003 63 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00003 0.00000 0.00000 0.00000 0.00006 65 2PZ 0.00003 0.00000 0.00000 0.00000 0.00004 66 3S 0.00011 0.00000 0.00000 0.00000 0.00021 67 3PX 0.00000 0.00000 0.00022 -0.00005 0.00000 68 3PY 0.00024 -0.00025 0.00000 0.00000 0.00009 69 3PZ 0.00002 0.00009 0.00000 0.00000 0.00005 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 77 2S 0.00361 -0.00061 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00236 0.00000 0.00000 79 2PY 0.00248 -0.00151 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00209 81 3S 0.00346 -0.00189 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 83 3PY 0.00086 -0.00170 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 85 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00035 91 7 H 1S 0.00002 0.00000 0.00000 0.00000 0.00008 92 2S -0.00020 0.00020 0.00000 0.00000 0.00039 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 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 -0.00003 0.00000 0.00000 0.00000 116 13 H 1S 0.00008 -0.00003 0.00000 0.00000 0.00005 117 2S 0.00092 -0.00063 0.00000 0.00000 0.00011 118 14 H 1S -0.00088 0.00386 0.00000 0.00000 0.00339 119 2S -0.00148 0.00402 0.00000 0.00000 0.00075 16 17 18 19 20 16 2 C 1S 2.05217 17 2S -0.01353 0.32515 18 2PX 0.00000 0.00000 0.34719 19 2PY 0.00000 0.00000 0.00000 0.41717 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41433 21 3S -0.03061 0.20469 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13852 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06515 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.07541 25 4XX -0.00089 -0.01131 0.00000 0.00000 0.00000 26 4YY -0.00165 0.00241 0.00000 0.00000 0.00000 27 4ZZ -0.00129 -0.00312 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 -0.00053 0.00000 -0.00072 -0.00206 32 2S -0.00053 0.01075 0.00000 0.01039 0.03192 33 2PX 0.00000 0.00000 0.02106 0.00000 0.00000 34 2PY -0.00070 0.01109 0.00000 0.00050 0.02694 35 2PZ -0.00205 0.03068 0.00000 0.02567 0.04819 36 3S 0.00023 0.00899 0.00000 0.01298 0.02156 37 3PX 0.00000 0.00000 0.03134 0.00000 0.00000 38 3PY -0.00053 0.00404 0.00000 -0.00012 0.01299 39 3PZ -0.00081 0.01654 0.00000 0.00780 0.00390 40 4XX 0.00000 -0.00034 0.00000 -0.00025 -0.00053 41 4YY 0.00001 -0.00035 0.00000 -0.00037 -0.00046 42 4ZZ -0.00012 0.00171 0.00000 0.00242 -0.00096 43 4XY 0.00000 0.00000 0.00068 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00154 0.00000 0.00000 45 4YZ -0.00015 0.00163 0.00000 -0.00004 0.00217 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00012 48 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 49 2PY 0.00000 -0.00030 0.00000 -0.00057 -0.00028 50 2PZ 0.00000 -0.00006 0.00000 -0.00008 -0.00005 51 3S -0.00005 -0.00031 0.00000 -0.00372 0.00085 52 3PX 0.00000 0.00000 -0.00188 0.00000 0.00000 53 3PY 0.00006 -0.00213 0.00000 -0.00518 -0.00107 54 3PZ -0.00011 0.00082 0.00000 0.00153 0.00039 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 57 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00002 0.00000 0.00007 0.00004 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 63 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2PY 0.00000 -0.00003 0.00000 -0.00009 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S 0.00005 -0.00096 0.00000 -0.00189 0.00000 67 3PX 0.00000 0.00000 -0.00127 0.00000 0.00000 68 3PY 0.00012 -0.00153 0.00000 -0.00036 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00012 78 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 79 2PY 0.00000 -0.00030 0.00000 -0.00057 -0.00028 80 2PZ 0.00000 -0.00006 0.00000 -0.00008 -0.00005 81 3S -0.00005 -0.00031 0.00000 -0.00372 0.00085 82 3PX 0.00000 0.00000 -0.00188 0.00000 0.00000 83 3PY 0.00006 -0.00213 0.00000 -0.00518 -0.00107 84 3PZ -0.00011 0.00082 0.00000 0.00153 0.00039 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 87 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00002 0.00000 0.00007 0.00004 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00000 0.00024 0.00027 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00014 0.00000 0.00024 0.00027 114 12 H 1S 0.00000 -0.00019 0.00000 0.00000 -0.00073 115 2S 0.00022 -0.00303 0.00000 -0.00001 -0.01088 116 13 H 1S -0.00203 0.03176 0.00000 0.09886 0.00000 117 2S -0.00143 0.01373 0.00000 0.06491 0.00000 118 14 H 1S 0.00000 -0.00019 0.00000 0.00000 -0.00073 119 2S 0.00022 -0.00303 0.00000 -0.00001 -0.01088 21 22 23 24 25 21 3S 0.22229 22 3PX 0.00000 0.17331 23 3PY 0.00000 0.00000 0.03603 24 3PZ 0.00000 0.00000 0.00000 0.04880 25 4XX -0.00704 0.00000 0.00000 0.00000 0.00091 26 4YY 0.00354 0.00000 0.00000 0.00000 -0.00004 27 4ZZ -0.00322 0.00000 0.00000 0.00000 0.00011 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 0.00029 0.00000 -0.00011 -0.00110 0.00000 32 2S 0.00764 0.00000 0.00602 0.01370 -0.00034 33 2PX 0.00000 0.03155 0.00000 0.00000 0.00000 34 2PY 0.00565 0.00000 0.00050 0.01275 -0.00016 35 2PZ 0.02669 0.00000 0.00555 0.00561 -0.00062 36 3S -0.00293 0.00000 0.00856 0.00760 -0.00057 37 3PX 0.00000 0.05087 0.00000 0.00000 0.00000 38 3PY 0.00030 0.00000 0.00255 0.00776 -0.00008 39 3PZ 0.01472 0.00000 0.00233 -0.00092 -0.00052 40 4XX -0.00051 0.00000 -0.00021 -0.00033 0.00002 41 4YY -0.00026 0.00000 -0.00043 -0.00049 0.00000 42 4ZZ 0.00117 0.00000 0.00043 -0.00014 -0.00003 43 4XY 0.00000 0.00054 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00105 0.00000 0.00000 0.00000 45 4YZ 0.00078 0.00000 0.00005 0.00013 -0.00003 46 4 C 1S -0.00004 0.00000 -0.00010 0.00006 0.00000 47 2S -0.00044 0.00000 -0.00022 -0.00116 0.00000 48 2PX 0.00000 -0.00183 0.00000 0.00000 0.00000 49 2PY -0.00178 0.00000 0.00079 -0.00328 0.00000 50 2PZ -0.00182 0.00000 -0.00089 -0.00035 0.00000 51 3S 0.00195 0.00000 -0.00378 0.00016 0.00000 52 3PX 0.00000 -0.00881 0.00000 0.00000 0.00000 53 3PY -0.00448 0.00000 -0.00235 -0.00312 0.00001 54 3PZ -0.00066 0.00000 0.00001 -0.00006 -0.00002 55 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 56 4YY 0.00007 0.00000 0.00019 0.00003 0.00000 57 4ZZ 0.00001 0.00000 -0.00007 0.00010 0.00000 58 4XY 0.00000 0.00024 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 60 4YZ 0.00018 0.00000 0.00012 0.00005 0.00000 61 5 C 1S 0.00005 0.00000 0.00011 0.00000 0.00000 62 2S -0.00084 0.00000 -0.00130 0.00000 0.00000 63 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 64 2PY -0.00159 0.00000 -0.00121 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 66 3S -0.00655 0.00000 -0.00507 0.00000 0.00002 67 3PX 0.00000 -0.00689 0.00000 0.00000 0.00000 68 3PY -0.00480 0.00000 0.00090 0.00000 0.00001 69 3PZ 0.00000 0.00000 0.00000 -0.00155 0.00000 70 4XX 0.00001 0.00000 0.00002 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00006 0.00000 0.00000 72 4ZZ 0.00002 0.00000 -0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00008 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 76 6 C 1S -0.00004 0.00000 -0.00010 0.00006 0.00000 77 2S -0.00044 0.00000 -0.00022 -0.00116 0.00000 78 2PX 0.00000 -0.00183 0.00000 0.00000 0.00000 79 2PY -0.00178 0.00000 0.00079 -0.00328 0.00000 80 2PZ -0.00182 0.00000 -0.00089 -0.00035 0.00000 81 3S 0.00195 0.00000 -0.00378 0.00016 0.00000 82 3PX 0.00000 -0.00881 0.00000 0.00000 0.00000 83 3PY -0.00448 0.00000 -0.00235 -0.00312 0.00001 84 3PZ -0.00066 0.00000 0.00001 -0.00006 -0.00002 85 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 86 4YY 0.00007 0.00000 0.00019 0.00003 0.00000 87 4ZZ 0.00001 0.00000 -0.00007 0.00010 0.00000 88 4XY 0.00000 0.00024 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 90 4YZ 0.00018 0.00000 0.00012 0.00005 0.00000 91 7 H 1S 0.00010 0.00000 0.00004 0.00019 0.00000 92 2S 0.00136 0.00000 0.00055 0.00201 0.00000 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00003 0.00000 0.00000 99 3PX 0.00000 0.00019 0.00000 0.00000 0.00000 100 3PY 0.00014 -0.00001 0.00022 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00010 0.00000 0.00004 0.00019 0.00000 113 2S 0.00136 0.00000 0.00055 0.00201 0.00000 114 12 H 1S -0.00353 0.00000 -0.00007 -0.00240 0.00000 115 2S -0.01183 0.00000 -0.00016 -0.01097 0.00008 116 13 H 1S 0.03985 0.00000 0.04188 0.00000 -0.00073 117 2S 0.02550 0.00000 0.03813 0.00000 -0.00081 118 14 H 1S -0.00353 0.00000 -0.00007 -0.00240 0.00000 119 2S -0.01183 0.00000 -0.00016 -0.01097 0.00008 26 27 28 29 30 26 4YY 0.00184 27 4ZZ -0.00032 0.00124 28 4XY 0.00000 0.00000 0.00024 29 4XZ 0.00000 0.00000 0.00000 0.00066 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 31 3 C 1S 0.00001 -0.00013 0.00000 0.00000 -0.00015 32 2S -0.00033 0.00170 0.00000 0.00000 0.00171 33 2PX 0.00000 0.00000 0.00049 0.00145 0.00000 34 2PY -0.00035 0.00196 0.00000 0.00000 -0.00003 35 2PZ -0.00007 -0.00105 0.00000 0.00000 0.00255 36 3S -0.00138 0.00243 0.00000 0.00000 0.00059 37 3PX 0.00000 0.00000 0.00030 0.00101 0.00000 38 3PY -0.00051 0.00080 0.00000 0.00000 -0.00010 39 3PZ -0.00028 -0.00041 0.00000 0.00000 0.00010 40 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00003 41 4YY 0.00004 -0.00014 0.00000 0.00000 0.00000 42 4ZZ -0.00021 0.00015 0.00000 0.00000 -0.00013 43 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00004 -0.00001 0.00000 45 4YZ 0.00002 -0.00015 0.00000 0.00000 0.00004 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY 0.00013 -0.00002 0.00000 0.00000 0.00008 50 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 51 3S 0.00028 -0.00014 0.00000 0.00000 0.00012 52 3PX 0.00000 0.00000 0.00005 0.00015 0.00000 53 3PY 0.00056 -0.00021 0.00000 0.00000 0.00012 54 3PZ -0.00016 0.00004 0.00000 0.00000 0.00003 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 0.00001 0.00002 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00025 -0.00005 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 79 2PY 0.00013 -0.00002 0.00000 0.00000 0.00008 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 81 3S 0.00028 -0.00014 0.00000 0.00000 0.00012 82 3PX 0.00000 0.00000 0.00005 0.00015 0.00000 83 3PY 0.00056 -0.00021 0.00000 0.00000 0.00012 84 3PZ -0.00016 0.00004 0.00000 0.00000 0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00002 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00001 0.00012 0.00000 0.00000 -0.00001 115 2S -0.00035 0.00078 0.00000 0.00000 -0.00006 116 13 H 1S 0.00747 -0.00125 0.00000 0.00000 0.00000 117 2S 0.00665 -0.00341 0.00000 0.00000 0.00000 118 14 H 1S -0.00001 0.00012 0.00000 0.00000 -0.00001 119 2S -0.00035 0.00078 0.00000 0.00000 -0.00006 31 32 33 34 35 31 3 C 1S 2.05267 32 2S -0.01394 0.33023 33 2PX 0.00000 0.00000 0.32598 34 2PY 0.00000 0.00000 0.00000 0.42023 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42429 36 3S -0.03102 0.21005 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.12463 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07168 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06954 40 4XX -0.00088 -0.01153 0.00000 0.00000 0.00000 41 4YY -0.00138 -0.00175 0.00000 0.00000 0.00000 42 4ZZ -0.00155 0.00091 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 -0.00055 0.00000 -0.00286 0.00000 47 2S -0.00055 0.01126 0.00000 0.04362 0.00000 48 2PX 0.00000 0.00000 0.02186 0.00000 0.00000 49 2PY -0.00279 0.04191 0.00000 0.09948 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00174 51 3S 0.00047 0.00634 0.00000 0.02660 -0.00004 52 3PX 0.00000 0.00000 0.03246 0.00000 0.00000 53 3PY -0.00138 0.02051 0.00000 0.01740 0.00003 54 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00887 55 4XX 0.00000 -0.00034 0.00000 -0.00074 0.00000 56 4YY -0.00027 0.00349 0.00000 0.00174 0.00000 57 4ZZ 0.00000 -0.00057 0.00000 -0.00145 0.00000 58 4XY 0.00000 0.00000 0.00192 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00217 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 0.00000 -0.00033 -0.00006 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 -0.00020 0.00000 -0.00045 -0.00010 65 2PZ 0.00000 -0.00012 0.00000 -0.00029 -0.00006 66 3S -0.00003 -0.00060 0.00000 -0.00166 -0.00200 67 3PX 0.00000 0.00000 -0.00060 0.00000 0.00000 68 3PY -0.00025 0.00235 0.00000 0.00578 -0.00001 69 3PZ 0.00003 -0.00088 0.00000 -0.00044 -0.00065 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 72 4ZZ 0.00000 -0.00001 0.00000 -0.00003 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00008 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00001 -0.00002 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00001 0.00000 0.00001 -0.00005 80 2PZ 0.00000 -0.00002 0.00000 -0.00005 -0.00003 81 3S 0.00005 -0.00097 0.00000 -0.00031 -0.00184 82 3PX 0.00000 0.00000 -0.00166 0.00000 0.00000 83 3PY 0.00005 -0.00066 0.00000 -0.00004 -0.00076 84 3PZ 0.00009 -0.00127 0.00000 -0.00091 -0.00095 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00002 0.00000 0.00009 0.00001 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00004 0.00000 0.00016 0.00002 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 112 11 H 1S 0.00000 -0.00019 0.00000 -0.00057 -0.00014 113 2S 0.00022 -0.00313 0.00000 -0.00870 -0.00233 114 12 H 1S -0.00199 0.03145 0.00000 0.02398 0.07569 115 2S -0.00131 0.01288 0.00000 0.01525 0.04962 116 13 H 1S 0.00000 -0.00019 0.00000 -0.00049 -0.00023 117 2S 0.00022 -0.00315 0.00000 -0.00745 -0.00307 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00016 0.00000 0.00003 0.00052 36 37 38 39 40 36 3S 0.22743 37 3PX 0.00000 0.14799 38 3PY 0.00000 0.00000 0.04464 39 3PZ 0.00000 0.00000 0.00000 0.03951 40 4XX -0.00731 0.00000 0.00000 0.00000 0.00094 41 4YY -0.00154 0.00000 0.00000 0.00000 0.00007 42 4ZZ 0.00177 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 -0.00173 0.00000 0.00000 47 2S 0.01135 0.00000 0.02437 -0.00001 -0.00036 48 2PX 0.00000 0.03224 0.00000 0.00000 0.00000 49 2PY 0.03306 0.00000 0.01593 0.00002 -0.00082 50 2PZ 0.00003 0.00000 -0.00001 0.00614 0.00000 51 3S -0.00422 0.00000 0.01163 -0.00004 -0.00047 52 3PX 0.00000 0.05199 0.00000 0.00000 0.00000 53 3PY 0.01425 0.00000 0.00189 0.00002 -0.00060 54 3PZ 0.00002 0.00000 -0.00005 0.00973 0.00000 55 4XX -0.00062 0.00000 -0.00064 0.00000 0.00002 56 4YY 0.00340 0.00000 0.00057 0.00000 -0.00006 57 4ZZ -0.00179 0.00000 -0.00158 0.00000 0.00001 58 4XY 0.00000 0.00129 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 0.00048 0.00000 61 5 C 1S -0.00004 0.00000 0.00009 -0.00010 0.00000 62 2S -0.00063 0.00000 -0.00273 0.00050 0.00000 63 2PX 0.00000 -0.00086 0.00000 0.00000 0.00000 64 2PY -0.00302 0.00000 -0.00388 0.00150 0.00000 65 2PZ 0.00021 0.00000 0.00034 0.00007 0.00000 66 3S -0.00103 0.00000 -0.00624 -0.00099 0.00000 67 3PX 0.00000 -0.00327 0.00000 0.00000 0.00000 68 3PY 0.00359 0.00000 0.00424 0.00006 -0.00008 69 3PZ -0.00062 0.00000 0.00140 0.00027 0.00000 70 4XX -0.00002 0.00000 -0.00002 -0.00001 0.00000 71 4YY 0.00032 0.00000 0.00063 -0.00009 0.00000 72 4ZZ -0.00016 0.00000 -0.00025 0.00002 0.00000 73 4XY 0.00000 0.00006 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00015 0.00000 0.00000 0.00000 75 4YZ 0.00008 0.00000 0.00010 0.00001 0.00000 76 6 C 1S 0.00005 0.00000 0.00002 0.00007 0.00000 77 2S -0.00079 0.00000 -0.00028 -0.00089 0.00000 78 2PX 0.00000 -0.00155 0.00000 0.00000 0.00000 79 2PY -0.00035 0.00000 0.00027 -0.00089 0.00000 80 2PZ -0.00121 0.00000 -0.00086 0.00023 0.00000 81 3S -0.00598 0.00000 -0.00089 -0.00447 0.00002 82 3PX 0.00000 -0.00825 0.00000 0.00000 0.00000 83 3PY -0.00193 0.00000 0.00002 -0.00094 0.00001 84 3PZ -0.00422 0.00000 -0.00122 0.00011 0.00002 85 4XX 0.00002 0.00000 0.00000 0.00001 0.00000 86 4YY 0.00001 0.00000 0.00004 -0.00005 0.00000 87 4ZZ 0.00002 0.00000 -0.00008 0.00009 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00003 -0.00002 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00019 0.00000 0.00006 0.00012 0.00000 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00002 0.00000 0.00007 0.00000 0.00000 95 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2PY 0.00005 0.00000 0.00014 -0.00003 0.00000 97 2PZ 0.00001 0.00000 0.00003 0.00000 0.00000 98 3S 0.00050 0.00000 0.00134 -0.00005 0.00000 99 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 100 3PY 0.00077 0.00000 0.00167 -0.00020 0.00000 101 3PZ 0.00012 0.00000 0.00013 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 109 2S 0.00000 0.00002 -0.00008 0.00001 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00005 0.00000 -0.00010 0.00001 0.00000 112 11 H 1S -0.00334 0.00000 -0.00149 0.00014 0.00000 113 2S -0.01178 0.00000 -0.00904 -0.00121 0.00009 114 12 H 1S 0.03687 0.00000 0.01070 0.03347 -0.00073 115 2S 0.02050 0.00000 0.00909 0.03083 -0.00081 116 13 H 1S -0.00403 0.00000 -0.00073 -0.00127 0.00000 117 2S -0.01359 0.00000 -0.00575 -0.00425 0.00009 118 14 H 1S 0.00009 0.00000 0.00004 0.00017 0.00000 119 2S 0.00127 0.00000 0.00041 0.00211 0.00000 41 42 43 44 45 41 4YY 0.00105 42 4ZZ -0.00022 0.00140 43 4XY 0.00000 0.00000 0.00073 44 4XZ 0.00000 0.00000 0.00000 0.00037 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 46 4 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 47 2S 0.00361 -0.00061 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00236 0.00000 0.00000 49 2PY 0.00248 -0.00151 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00209 51 3S 0.00346 -0.00189 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 53 3PY 0.00086 -0.00170 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00035 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00003 63 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00003 0.00000 0.00000 0.00000 0.00006 65 2PZ 0.00003 0.00000 0.00000 0.00000 0.00004 66 3S 0.00011 0.00000 0.00000 0.00000 0.00021 67 3PX 0.00000 0.00000 0.00022 -0.00005 0.00000 68 3PY 0.00024 -0.00025 0.00000 0.00000 0.00009 69 3PZ 0.00002 0.00009 0.00000 0.00000 0.00005 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00003 0.00000 0.00000 -0.00001 82 3PX 0.00000 0.00000 0.00002 -0.00001 0.00000 83 3PY 0.00004 -0.00006 0.00000 0.00000 0.00003 84 3PZ -0.00007 0.00016 0.00000 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00002 0.00000 0.00000 0.00000 0.00008 113 2S -0.00020 0.00020 0.00000 0.00000 0.00039 114 12 H 1S -0.00088 0.00386 0.00000 0.00000 0.00339 115 2S -0.00148 0.00402 0.00000 0.00000 0.00075 116 13 H 1S 0.00008 -0.00003 0.00000 0.00000 0.00005 117 2S 0.00092 -0.00063 0.00000 0.00000 0.00011 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05213 47 2S -0.01341 0.32355 48 2PX 0.00000 0.00000 0.35976 49 2PY 0.00000 0.00000 0.00000 0.41749 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40715 51 3S -0.03118 0.20783 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.14610 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07856 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06967 55 4XX -0.00089 -0.01134 0.00000 0.00000 0.00000 56 4YY -0.00143 -0.00081 0.00000 0.00000 0.00000 57 4ZZ -0.00155 0.00055 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 -0.00052 0.00000 -0.00070 -0.00198 62 2S -0.00051 0.01080 0.00000 0.01166 0.03075 63 2PX 0.00000 0.00000 0.02007 0.00000 0.00000 64 2PY -0.00063 0.00892 0.00000 0.00058 0.02466 65 2PZ -0.00201 0.03073 0.00000 0.02748 0.04853 66 3S 0.00016 0.00911 0.00000 0.00495 0.03069 67 3PX 0.00000 0.00000 0.02773 0.00000 0.00000 68 3PY -0.00013 0.00635 0.00000 0.00580 0.00586 69 3PZ -0.00040 0.00854 0.00000 0.00507 0.00312 70 4XX 0.00000 -0.00032 0.00000 -0.00013 -0.00056 71 4YY 0.00001 -0.00042 0.00000 -0.00043 -0.00044 72 4ZZ -0.00013 0.00173 0.00000 0.00216 -0.00086 73 4XY 0.00000 0.00000 0.00097 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00158 0.00000 0.00000 75 4YZ -0.00015 0.00175 0.00000 -0.00003 0.00231 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00010 0.00000 0.00000 -0.00037 78 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00037 0.00000 0.00000 -0.00098 81 3S 0.00002 -0.00134 0.00000 0.00000 -0.00520 82 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.00078 0.00000 84 3PZ 0.00005 -0.00225 0.00000 0.00000 -0.00484 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 87 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00021 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00000 0.00004 0.00048 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00003 0.00000 -0.00011 -0.00002 95 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 96 2PY 0.00000 -0.00007 0.00000 -0.00024 -0.00014 97 2PZ 0.00000 -0.00003 0.00000 -0.00009 -0.00001 98 3S 0.00004 -0.00065 -0.00004 -0.00492 -0.00062 99 3PX 0.00000 -0.00001 -0.00247 -0.00003 0.00000 100 3PY 0.00007 -0.00102 0.00009 -0.00411 -0.00205 101 3PZ 0.00003 -0.00060 0.00002 -0.00041 0.00012 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00001 0.00000 0.00004 0.00002 104 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00002 0.00000 0.00008 0.00004 108 9 H 1S 0.00000 -0.00001 0.00000 -0.00004 0.00000 109 2S 0.00002 -0.00031 -0.00006 -0.00025 -0.00021 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00016 -0.00003 0.00037 0.00022 112 11 H 1S -0.00197 0.03084 0.00000 0.02416 0.07422 113 2S -0.00119 0.01119 0.00000 0.01619 0.04986 114 12 H 1S 0.00000 -0.00021 0.00000 -0.00060 -0.00013 115 2S 0.00024 -0.00343 0.00000 -0.00810 -0.00206 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00014 0.00000 0.00047 0.00002 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00001 51 52 53 54 55 51 3S 0.25079 52 3PX 0.00000 0.18500 53 3PY 0.00000 0.00000 0.05869 54 3PZ 0.00000 0.00000 0.00000 0.04766 55 4XX -0.00725 0.00000 0.00000 0.00000 0.00092 56 4YY -0.00127 0.00000 0.00000 0.00000 0.00006 57 4ZZ 0.00178 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 0.00046 0.00000 -0.00075 -0.00012 0.00000 62 2S 0.00793 0.00000 0.00528 0.01324 -0.00034 63 2PX 0.00000 0.03230 0.00000 0.00000 0.00000 64 2PY 0.01119 0.00000 0.00138 0.00965 -0.00024 65 2PZ 0.02939 0.00000 0.01805 0.00596 -0.00062 66 3S 0.00255 0.00000 -0.00223 0.01561 -0.00052 67 3PX 0.00000 0.04826 0.00000 0.00000 0.00000 68 3PY 0.00054 0.00000 0.00538 -0.00037 -0.00025 69 3PZ 0.00278 0.00000 0.00442 -0.00039 -0.00025 70 4XX -0.00031 0.00000 -0.00017 -0.00018 0.00002 71 4YY -0.00175 0.00000 -0.00040 -0.00112 0.00001 72 4ZZ 0.00283 0.00000 0.00070 0.00009 -0.00004 73 4XY 0.00000 0.00073 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00115 0.00000 0.00000 0.00000 75 4YZ 0.00086 0.00000 -0.00013 0.00012 -0.00003 76 6 C 1S 0.00002 0.00000 0.00000 0.00005 0.00000 77 2S -0.00134 0.00000 0.00000 -0.00225 0.00000 78 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00078 0.00000 0.00000 80 2PZ -0.00520 0.00000 0.00000 -0.00484 0.00000 81 3S -0.00364 0.00000 0.00000 -0.00777 0.00002 82 3PX 0.00000 -0.00049 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00216 0.00000 0.00000 84 3PZ -0.00777 0.00000 0.00000 -0.00463 0.00002 85 4XX 0.00002 0.00000 0.00000 0.00002 0.00000 86 4YY -0.00012 0.00000 0.00000 -0.00024 0.00000 87 4ZZ 0.00040 0.00000 0.00000 0.00078 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00011 0.00000 0.00000 91 7 H 1S 0.00011 0.00000 0.00003 0.00024 0.00000 92 2S 0.00165 0.00000 0.00040 0.00284 0.00000 93 8 N 1S 0.00009 0.00000 -0.00007 0.00005 0.00000 94 2S -0.00157 -0.00005 0.00082 -0.00061 0.00000 95 2PX -0.00001 -0.00190 0.00000 -0.00002 0.00000 96 2PY -0.00251 0.00005 0.00046 -0.00201 0.00000 97 2PZ -0.00154 0.00000 -0.00074 -0.00012 0.00000 98 3S -0.00811 -0.00021 -0.00178 -0.00321 0.00002 99 3PX -0.00008 -0.01176 -0.00002 -0.00009 0.00000 100 3PY -0.00886 0.00029 0.00014 -0.00605 0.00002 101 3PZ -0.00430 0.00005 -0.00056 0.00000 0.00001 102 4XX 0.00004 0.00000 -0.00006 0.00000 0.00000 103 4YY -0.00003 0.00000 0.00015 0.00005 0.00000 104 4ZZ 0.00007 0.00000 0.00006 0.00004 0.00000 105 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 107 4YZ 0.00019 0.00000 0.00026 0.00004 0.00000 108 9 H 1S -0.00096 -0.00010 -0.00084 -0.00008 0.00000 109 2S -0.00256 -0.00023 -0.00287 -0.00033 0.00000 110 10 H 1S 0.00018 -0.00002 0.00017 0.00012 0.00000 111 2S 0.00195 -0.00021 0.00150 0.00111 0.00000 112 11 H 1S 0.03851 0.00000 0.01194 0.02906 -0.00072 113 2S 0.02139 -0.00001 0.00992 0.02621 -0.00075 114 12 H 1S -0.00388 0.00000 -0.00143 -0.00002 0.00000 115 2S -0.01278 0.00000 -0.00761 -0.00137 0.00008 116 13 H 1S 0.00010 0.00000 0.00028 -0.00004 0.00000 117 2S 0.00128 0.00000 0.00296 -0.00043 0.00000 118 14 H 1S 0.00001 0.00000 0.00001 0.00002 0.00000 119 2S 0.00028 0.00000 0.00017 0.00042 0.00000 56 57 58 59 60 56 4YY 0.00084 57 4ZZ -0.00016 0.00125 58 4XY 0.00000 0.00000 0.00055 59 4XZ 0.00000 0.00000 0.00000 0.00034 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00159 61 5 C 1S 0.00001 -0.00012 0.00000 0.00000 -0.00014 62 2S -0.00040 0.00188 0.00000 0.00000 0.00165 63 2PX 0.00000 0.00000 0.00053 0.00139 0.00000 64 2PY -0.00028 0.00195 0.00000 0.00000 0.00003 65 2PZ -0.00024 -0.00078 0.00000 0.00000 0.00258 66 3S -0.00082 0.00148 0.00000 0.00000 0.00075 67 3PX 0.00000 0.00000 0.00033 0.00081 0.00000 68 3PY 0.00013 -0.00043 0.00000 0.00000 -0.00008 69 3PZ -0.00018 -0.00018 0.00000 0.00000 0.00013 70 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 71 4YY 0.00003 -0.00022 0.00000 0.00000 0.00001 72 4ZZ -0.00012 0.00015 0.00000 0.00000 -0.00014 73 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 74 4XZ 0.00000 0.00000 -0.00006 -0.00001 0.00000 75 4YZ 0.00000 -0.00011 0.00000 0.00000 0.00004 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00003 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ -0.00001 0.00021 0.00000 0.00000 0.00000 81 3S -0.00012 0.00040 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00021 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 84 3PZ -0.00024 0.00078 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00003 -0.00001 0.00000 0.00000 0.00002 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00029 -0.00019 0.00000 0.00000 0.00003 99 3PX 0.00001 0.00000 0.00006 -0.00001 0.00000 100 3PY 0.00057 -0.00033 0.00000 0.00000 0.00014 101 3PZ 0.00005 -0.00001 0.00000 0.00000 0.00001 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00005 0.00004 0.00000 0.00000 -0.00002 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00002 0.00001 0.00000 0.00000 0.00000 112 11 H 1S -0.00062 0.00348 0.00000 0.00000 0.00346 113 2S -0.00115 0.00379 0.00000 0.00000 0.00080 114 12 H 1S 0.00003 0.00000 0.00000 0.00000 0.00009 115 2S -0.00012 0.00018 0.00000 0.00000 0.00040 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 2.05118 62 2S -0.01453 0.34548 63 2PX 0.00000 0.00000 0.33479 64 2PY 0.00000 0.00000 0.00000 0.38149 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.45039 66 3S -0.02750 0.18559 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.11005 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00738 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.04449 70 4XX -0.00083 -0.01248 0.00000 0.00000 0.00000 71 4YY -0.00130 -0.00248 0.00000 0.00000 0.00000 72 4ZZ -0.00132 -0.00274 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00051 0.00000 -0.00063 -0.00201 77 2S -0.00052 0.01080 0.00000 0.00892 0.03073 78 2PX 0.00000 0.00000 0.02007 0.00000 0.00000 79 2PY -0.00070 0.01166 0.00000 0.00058 0.02748 80 2PZ -0.00198 0.03075 0.00000 0.02466 0.04853 81 3S 0.00046 0.00793 0.00000 0.01119 0.02939 82 3PX 0.00000 0.00000 0.03230 0.00000 0.00000 83 3PY -0.00075 0.00528 0.00000 0.00138 0.01805 84 3PZ -0.00012 0.01324 0.00000 0.00965 0.00596 85 4XX 0.00000 -0.00034 0.00000 -0.00024 -0.00062 86 4YY 0.00001 -0.00040 0.00000 -0.00028 -0.00024 87 4ZZ -0.00012 0.00188 0.00000 0.00195 -0.00078 88 4XY 0.00000 0.00000 0.00053 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00139 0.00000 0.00000 90 4YZ -0.00014 0.00165 0.00000 0.00003 0.00258 91 7 H 1S 0.00000 -0.00018 0.00000 -0.00002 -0.00077 92 2S 0.00025 -0.00336 0.00000 -0.00004 -0.01172 93 8 N 1S 0.00000 -0.00023 -0.00001 -0.00164 0.00000 94 2S -0.00012 0.00465 0.00017 0.02709 0.00000 95 2PX 0.00000 0.00009 0.00633 0.00036 0.00000 96 2PY -0.00105 0.02790 -0.00003 0.08385 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00058 98 3S -0.00088 0.00462 0.00028 0.05533 0.00000 99 3PX -0.00004 0.00036 0.00950 0.00072 0.00000 100 3PY -0.00456 0.03916 -0.00002 0.05312 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00400 102 4XX 0.00000 -0.00033 0.00001 -0.00077 0.00000 103 4YY -0.00027 0.00348 0.00006 0.00158 0.00000 104 4ZZ 0.00000 -0.00043 0.00001 -0.00099 0.00000 105 4XY -0.00001 0.00009 0.00188 0.00028 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 108 9 H 1S 0.00000 -0.00031 0.00001 -0.00099 -0.00021 109 2S 0.00014 -0.00218 -0.00012 -0.00626 -0.00241 110 10 H 1S 0.00000 -0.00031 0.00001 -0.00099 -0.00021 111 2S 0.00014 -0.00218 -0.00012 -0.00626 -0.00241 112 11 H 1S 0.00000 -0.00018 0.00000 -0.00002 -0.00077 113 2S 0.00025 -0.00336 0.00000 -0.00004 -0.01172 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00014 0.00000 0.00022 0.00026 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00001 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00014 0.00000 0.00022 0.00026 66 67 68 69 70 66 3S 0.19930 67 3PX 0.00000 0.11416 68 3PY 0.00000 0.00000 0.02851 69 3PZ 0.00000 0.00000 0.00000 0.02579 70 4XX -0.00610 0.00000 0.00000 0.00000 0.00109 71 4YY -0.00228 0.00000 0.00000 0.00000 -0.00002 72 4ZZ -0.00138 0.00000 0.00000 0.00000 0.00016 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00016 0.00000 -0.00013 -0.00040 0.00000 77 2S 0.00911 0.00000 0.00635 0.00854 -0.00032 78 2PX 0.00000 0.02773 0.00000 0.00000 0.00000 79 2PY 0.00495 0.00000 0.00580 0.00507 -0.00013 80 2PZ 0.03069 0.00000 0.00586 0.00312 -0.00056 81 3S 0.00255 0.00000 0.00054 0.00278 -0.00031 82 3PX 0.00000 0.04826 0.00000 0.00000 0.00000 83 3PY -0.00223 0.00000 0.00538 0.00442 -0.00017 84 3PZ 0.01561 0.00000 -0.00037 -0.00039 -0.00018 85 4XX -0.00052 0.00000 -0.00025 -0.00025 0.00002 86 4YY -0.00082 0.00000 0.00013 -0.00018 0.00000 87 4ZZ 0.00148 0.00000 -0.00043 -0.00018 -0.00002 88 4XY 0.00000 0.00033 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00081 0.00000 0.00000 0.00000 90 4YZ 0.00075 0.00000 -0.00008 0.00013 -0.00004 91 7 H 1S -0.00406 0.00000 -0.00038 -0.00234 0.00000 92 2S -0.01386 0.00000 -0.00095 -0.00975 0.00012 93 8 N 1S 0.00043 -0.00001 0.00152 0.00000 0.00000 94 2S -0.00684 0.00015 -0.01389 0.00000 -0.00022 95 2PX -0.00010 0.00413 -0.00053 0.00000 0.00001 96 2PY 0.01252 -0.00024 0.00026 0.00000 -0.00075 97 2PZ 0.00000 0.00000 0.00000 0.00420 0.00000 98 3S -0.02447 0.00013 -0.02792 0.00000 -0.00116 99 3PX -0.00016 0.00069 -0.00096 0.00000 -0.00002 100 3PY 0.01284 -0.00018 -0.00132 0.00000 -0.00241 101 3PZ 0.00000 0.00000 0.00000 0.00668 0.00000 102 4XX -0.00029 -0.00002 -0.00009 0.00000 0.00002 103 4YY 0.00249 0.00002 0.00015 0.00000 -0.00008 104 4ZZ -0.00097 0.00002 -0.00006 0.00000 0.00001 105 4XY 0.00003 0.00118 0.00001 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 108 9 H 1S -0.00259 -0.00026 -0.00339 0.00079 0.00000 109 2S -0.00344 -0.00068 -0.00123 -0.00013 0.00011 110 10 H 1S -0.00259 -0.00026 -0.00339 0.00079 0.00000 111 2S -0.00344 -0.00068 -0.00123 -0.00013 0.00011 112 11 H 1S -0.00406 0.00000 -0.00038 -0.00234 0.00000 113 2S -0.01386 0.00000 -0.00095 -0.00975 0.00012 114 12 H 1S 0.00011 0.00000 -0.00006 0.00021 0.00000 115 2S 0.00148 0.00000 -0.00061 0.00205 0.00000 116 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 117 2S 0.00025 0.00000 0.00049 0.00000 0.00000 118 14 H 1S 0.00011 0.00000 -0.00006 0.00021 0.00000 119 2S 0.00148 0.00000 -0.00061 0.00205 0.00000 71 72 73 74 75 71 4YY 0.00213 72 4ZZ -0.00040 0.00154 73 4XY 0.00000 0.00000 0.00186 74 4XZ 0.00000 0.00000 0.00000 0.00079 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00162 76 6 C 1S 0.00001 -0.00013 0.00000 0.00000 -0.00015 77 2S -0.00042 0.00173 0.00000 0.00000 0.00175 78 2PX 0.00000 0.00000 0.00097 0.00158 0.00000 79 2PY -0.00043 0.00216 0.00000 0.00000 -0.00003 80 2PZ -0.00044 -0.00086 0.00000 0.00000 0.00231 81 3S -0.00175 0.00283 0.00000 0.00000 0.00086 82 3PX 0.00000 0.00000 0.00073 0.00115 0.00000 83 3PY -0.00040 0.00070 0.00000 0.00000 -0.00013 84 3PZ -0.00112 0.00009 0.00000 0.00000 0.00012 85 4XX 0.00001 -0.00004 0.00000 0.00000 -0.00003 86 4YY 0.00003 -0.00012 0.00000 0.00000 0.00000 87 4ZZ -0.00022 0.00015 0.00000 0.00000 -0.00011 88 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00004 -0.00001 0.00000 90 4YZ 0.00001 -0.00014 0.00000 0.00000 0.00004 91 7 H 1S -0.00001 0.00012 0.00000 0.00000 -0.00001 92 2S -0.00036 0.00085 0.00000 0.00000 -0.00006 93 8 N 1S -0.00025 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00459 -0.00039 0.00009 0.00000 0.00000 95 2PX -0.00001 0.00000 0.00376 0.00000 0.00000 96 2PY 0.00431 -0.00105 -0.00004 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00211 98 3S 0.00903 -0.00304 0.00009 0.00000 0.00000 99 3PX 0.00000 -0.00002 0.00483 0.00000 0.00000 100 3PY 0.00386 -0.00370 -0.00005 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00150 102 4XX -0.00010 0.00001 0.00001 0.00000 0.00000 103 4YY 0.00002 -0.00003 0.00001 0.00000 0.00000 104 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 105 4XY 0.00001 0.00000 -0.00002 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00028 108 9 H 1S 0.00003 0.00001 0.00002 0.00000 0.00014 109 2S -0.00043 0.00031 0.00006 0.00001 0.00030 110 10 H 1S 0.00003 0.00001 0.00002 0.00000 0.00014 111 2S -0.00043 0.00031 0.00006 0.00001 0.00030 112 11 H 1S -0.00001 0.00012 0.00000 0.00000 -0.00001 113 2S -0.00036 0.00085 0.00000 0.00000 -0.00006 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00002 0.00001 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00001 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05213 77 2S -0.01341 0.32355 78 2PX 0.00000 0.00000 0.35976 79 2PY 0.00000 0.00000 0.00000 0.41749 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40715 81 3S -0.03118 0.20783 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.14610 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07856 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.06967 85 4XX -0.00089 -0.01134 0.00000 0.00000 0.00000 86 4YY -0.00143 -0.00081 0.00000 0.00000 0.00000 87 4ZZ -0.00155 0.00055 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00197 0.03084 0.00000 0.02416 0.07422 92 2S -0.00119 0.01119 0.00000 0.01619 0.04986 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00003 0.00000 -0.00011 -0.00002 95 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 96 2PY 0.00000 -0.00007 0.00000 -0.00024 -0.00014 97 2PZ 0.00000 -0.00003 0.00000 -0.00009 -0.00001 98 3S 0.00004 -0.00065 -0.00004 -0.00492 -0.00062 99 3PX 0.00000 -0.00001 -0.00247 -0.00003 0.00000 100 3PY 0.00007 -0.00102 0.00009 -0.00411 -0.00205 101 3PZ 0.00003 -0.00060 0.00002 -0.00041 0.00012 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00001 0.00000 0.00004 0.00002 104 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00002 0.00000 0.00008 0.00004 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00016 -0.00003 0.00037 0.00022 110 10 H 1S 0.00000 -0.00001 0.00000 -0.00004 0.00000 111 2S 0.00002 -0.00031 -0.00006 -0.00025 -0.00021 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00013 0.00000 0.00004 0.00048 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00001 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00014 0.00000 0.00047 0.00002 118 14 H 1S 0.00000 -0.00021 0.00000 -0.00060 -0.00013 119 2S 0.00024 -0.00343 0.00000 -0.00810 -0.00206 81 82 83 84 85 81 3S 0.25079 82 3PX 0.00000 0.18500 83 3PY 0.00000 0.00000 0.05869 84 3PZ 0.00000 0.00000 0.00000 0.04766 85 4XX -0.00725 0.00000 0.00000 0.00000 0.00092 86 4YY -0.00127 0.00000 0.00000 0.00000 0.00006 87 4ZZ 0.00178 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03851 0.00000 0.01194 0.02906 -0.00072 92 2S 0.02139 -0.00001 0.00992 0.02621 -0.00075 93 8 N 1S 0.00009 0.00000 -0.00007 0.00005 0.00000 94 2S -0.00157 -0.00005 0.00082 -0.00061 0.00000 95 2PX -0.00001 -0.00190 0.00000 -0.00002 0.00000 96 2PY -0.00251 0.00005 0.00046 -0.00201 0.00000 97 2PZ -0.00154 0.00000 -0.00074 -0.00012 0.00000 98 3S -0.00811 -0.00021 -0.00178 -0.00321 0.00002 99 3PX -0.00008 -0.01176 -0.00002 -0.00009 0.00000 100 3PY -0.00886 0.00029 0.00014 -0.00605 0.00002 101 3PZ -0.00430 0.00005 -0.00056 0.00000 0.00001 102 4XX 0.00004 0.00000 -0.00006 0.00000 0.00000 103 4YY -0.00003 0.00000 0.00015 0.00005 0.00000 104 4ZZ 0.00007 0.00000 0.00006 0.00004 0.00000 105 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 107 4YZ 0.00019 0.00000 0.00026 0.00004 0.00000 108 9 H 1S 0.00018 -0.00002 0.00017 0.00012 0.00000 109 2S 0.00195 -0.00021 0.00150 0.00111 0.00000 110 10 H 1S -0.00096 -0.00010 -0.00084 -0.00008 0.00000 111 2S -0.00256 -0.00023 -0.00287 -0.00033 0.00000 112 11 H 1S 0.00011 0.00000 0.00003 0.00024 0.00000 113 2S 0.00165 0.00000 0.00040 0.00284 0.00000 114 12 H 1S 0.00001 0.00000 0.00001 0.00002 0.00000 115 2S 0.00028 0.00000 0.00017 0.00042 0.00000 116 13 H 1S 0.00010 0.00000 0.00028 -0.00004 0.00000 117 2S 0.00128 0.00000 0.00296 -0.00043 0.00000 118 14 H 1S -0.00388 0.00000 -0.00143 -0.00002 0.00000 119 2S -0.01278 0.00000 -0.00761 -0.00137 0.00008 86 87 88 89 90 86 4YY 0.00084 87 4ZZ -0.00016 0.00125 88 4XY 0.00000 0.00000 0.00055 89 4XZ 0.00000 0.00000 0.00000 0.00034 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00159 91 7 H 1S -0.00062 0.00348 0.00000 0.00000 0.00346 92 2S -0.00115 0.00379 0.00000 0.00000 0.00080 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00003 -0.00001 0.00000 0.00000 0.00002 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00029 -0.00019 0.00000 0.00000 0.00003 99 3PX 0.00001 0.00000 0.00006 -0.00001 0.00000 100 3PY 0.00057 -0.00033 0.00000 0.00000 0.00014 101 3PZ 0.00005 -0.00001 0.00000 0.00000 0.00001 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00002 0.00001 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00005 0.00004 0.00000 0.00000 -0.00002 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 -0.00001 118 14 H 1S 0.00003 0.00000 0.00000 0.00000 0.00009 119 2S -0.00012 0.00018 0.00000 0.00000 0.00040 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11740 0.17049 93 8 N 1S 0.00000 0.00001 2.05866 94 2S 0.00000 -0.00025 -0.02547 0.38671 95 2PX 0.00000 -0.00001 0.00000 0.00000 0.66288 96 2PY 0.00000 -0.00053 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 98 3S -0.00043 -0.00322 -0.03589 0.35193 0.00000 99 3PX 0.00000 -0.00007 0.00000 0.00000 0.27639 100 3PY -0.00026 -0.00245 0.00000 0.00000 0.00000 101 3PZ -0.00037 -0.00055 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00046 -0.01044 0.00000 103 4YY 0.00000 -0.00002 -0.00086 0.00036 0.00000 104 4ZZ 0.00000 0.00007 -0.00107 0.00622 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 -0.00174 0.02738 0.01213 109 2S 0.00001 -0.00012 0.00012 -0.00249 0.00463 110 10 H 1S 0.00000 0.00048 -0.00174 0.02738 0.01213 111 2S 0.00070 0.00467 0.00012 -0.00249 0.00463 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00018 0.00001 -0.00025 -0.00001 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00002 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 118 14 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 119 2S -0.00093 -0.00446 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PY 0.47277 97 2PZ 0.00000 0.48291 98 3S 0.00000 0.00000 0.57355 99 3PX 0.00000 0.00000 0.00000 0.43393 100 3PY 0.14276 0.00000 0.00000 0.00000 0.17134 101 3PZ 0.00000 0.12174 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.01416 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00116 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00665 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.01729 0.06555 0.03906 0.01400 0.01360 109 2S 0.00609 0.02381 -0.01894 0.00959 0.00799 110 10 H 1S 0.01729 0.06555 0.03906 0.01400 0.01360 111 2S 0.00609 0.02381 -0.01894 0.00959 0.00799 112 11 H 1S 0.00000 0.00000 -0.00043 0.00000 -0.00026 113 2S -0.00053 0.00003 -0.00322 -0.00007 -0.00245 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00004 0.00000 -0.00008 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 -0.00004 0.00000 -0.00008 101 102 103 104 105 101 3PZ 0.11528 102 4XX 0.00000 0.00168 103 4YY 0.00000 -0.00012 0.00076 104 4ZZ 0.00000 -0.00008 -0.00007 0.00106 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00125 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.05336 0.00021 -0.00088 0.00267 0.00067 109 2S 0.03087 0.00124 -0.00091 0.00103 0.00006 110 10 H 1S 0.05336 0.00021 -0.00088 0.00267 0.00067 111 2S 0.03087 0.00124 -0.00091 0.00103 0.00006 112 11 H 1S -0.00037 0.00000 0.00000 0.00000 0.00000 113 2S -0.00055 0.00000 -0.00002 0.00007 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 106 107 108 109 110 106 4XZ 0.00151 107 4YZ 0.00000 0.00094 108 9 H 1S 0.00260 0.00190 0.20686 109 2S 0.00033 0.00029 0.07154 0.07246 110 10 H 1S 0.00260 0.00190 -0.00115 -0.00823 0.20686 111 2S 0.00033 0.00029 -0.00823 -0.01379 0.07154 112 11 H 1S 0.00000 0.00000 0.00000 0.00070 0.00000 113 2S 0.00000 -0.00007 0.00048 0.00467 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 -0.00001 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 111 112 113 114 115 111 2S 0.07246 112 11 H 1S 0.00001 0.21739 113 2S -0.00012 0.11740 0.17049 114 12 H 1S 0.00000 -0.00001 -0.00090 0.21788 115 2S 0.00000 -0.00093 -0.00446 0.11471 0.15984 116 13 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00083 117 2S 0.00000 0.00000 -0.00017 -0.00080 -0.00395 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00002 0.00000 -0.00020 116 117 118 119 116 13 H 1S 0.21719 117 2S 0.11522 0.16119 118 14 H 1S -0.00001 -0.00080 0.21788 119 2S -0.00083 -0.00395 0.11471 0.15984 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71182 3 2PX 0.55831 4 2PY 0.75785 5 2PZ 0.75506 6 3S 0.52001 7 3PX 0.42341 8 3PY 0.19207 9 3PZ 0.21423 10 4XX -0.02465 11 4YY 0.00235 12 4ZZ 0.00974 13 4XY 0.00619 14 4XZ 0.00314 15 4YZ 0.01326 16 2 C 1S 1.99184 17 2S 0.70545 18 2PX 0.58978 19 2PY 0.74444 20 2PZ 0.75323 21 3S 0.50668 22 3PX 0.45068 23 3PY 0.21352 24 3PZ 0.17403 25 4XX -0.02429 26 4YY 0.01493 27 4ZZ 0.00007 28 4XY 0.00200 29 4XZ 0.00577 30 4YZ 0.01073 31 3 C 1S 1.99189 32 2S 0.71182 33 2PX 0.55831 34 2PY 0.75785 35 2PZ 0.75506 36 3S 0.52001 37 3PX 0.42341 38 3PY 0.19207 39 3PZ 0.21423 40 4XX -0.02465 41 4YY 0.00235 42 4ZZ 0.00974 43 4XY 0.00619 44 4XZ 0.00314 45 4YZ 0.01326 46 4 C 1S 1.99183 47 2S 0.70357 48 2PX 0.60667 49 2PY 0.75565 50 2PZ 0.73230 51 3S 0.50107 52 3PX 0.46504 53 3PY 0.20826 54 3PZ 0.19921 55 4XX -0.02441 56 4YY 0.00323 57 4ZZ 0.00854 58 4XY 0.00487 59 4XZ 0.00273 60 4YZ 0.01401 61 5 C 1S 1.99189 62 2S 0.72153 63 2PX 0.56816 64 2PY 0.69301 65 2PZ 0.79041 66 3S 0.38332 67 3PX 0.36689 68 3PY 0.05197 69 3PZ 0.10463 70 4XX -0.02579 71 4YY 0.00822 72 4ZZ 0.00221 73 4XY 0.01426 74 4XZ 0.00646 75 4YZ 0.01552 76 6 C 1S 1.99183 77 2S 0.70357 78 2PX 0.60667 79 2PY 0.75565 80 2PZ 0.73230 81 3S 0.50107 82 3PX 0.46504 83 3PY 0.20826 84 3PZ 0.19921 85 4XX -0.02441 86 4YY 0.00323 87 4ZZ 0.00854 88 4XY 0.00487 89 4XZ 0.00273 90 4YZ 0.01401 91 7 H 1S 0.53345 92 2S 0.35248 93 8 N 1S 1.99165 94 2S 0.77091 95 2PX 0.98282 96 2PY 0.77844 97 2PZ 0.78533 98 3S 0.89325 99 3PX 0.74345 100 3PY 0.41153 101 3PZ 0.40514 102 4XX -0.02225 103 4YY 0.00551 104 4ZZ 0.01820 105 4XY 0.00644 106 4XZ 0.00742 107 4YZ 0.00868 108 9 H 1S 0.50900 109 2S 0.17302 110 10 H 1S 0.50900 111 2S 0.17302 112 11 H 1S 0.53345 113 2S 0.35248 114 12 H 1S 0.53429 115 2S 0.34151 116 13 H 1S 0.53360 117 2S 0.34632 118 14 H 1S 0.53429 119 2S 0.34151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834034 0.550906 -0.024071 -0.043094 -0.009816 0.546216 2 C 0.550906 4.875979 0.550906 -0.042668 -0.037016 -0.042668 3 C -0.024071 0.550906 4.834034 0.546216 -0.009816 -0.043094 4 C -0.043094 -0.042668 0.546216 4.978276 0.541958 -0.054589 5 C -0.009816 -0.037016 -0.009816 0.541958 4.488755 0.541958 6 C 0.546216 -0.042668 -0.043094 -0.054589 0.541958 4.978276 7 H -0.040980 0.004881 0.000379 0.005905 -0.046511 0.348618 8 N 0.004782 0.000602 0.004782 -0.069699 0.306754 -0.069699 9 H -0.000158 0.000004 -0.000055 -0.008855 -0.022679 0.005520 10 H -0.000055 0.000004 -0.000158 0.005520 -0.022679 -0.008855 11 H 0.000379 0.004881 -0.040980 0.348618 -0.046511 0.005905 12 H 0.004770 -0.043019 0.355161 -0.040711 0.003768 0.000909 13 H -0.043369 0.359088 -0.043369 0.004772 0.000759 0.004772 14 H 0.355161 -0.043019 0.004770 0.000909 0.003768 -0.040711 7 8 9 10 11 12 1 C -0.040980 0.004782 -0.000158 -0.000055 0.000379 0.004770 2 C 0.004881 0.000602 0.000004 0.000004 0.004881 -0.043019 3 C 0.000379 0.004782 -0.000055 -0.000158 -0.040980 0.355161 4 C 0.005905 -0.069699 -0.008855 0.005520 0.348618 -0.040711 5 C -0.046511 0.306754 -0.022679 -0.022679 -0.046511 0.003768 6 C 0.348618 -0.069699 0.005520 -0.008855 0.005905 0.000909 7 H 0.622674 -0.008117 -0.000120 0.005854 -0.000185 0.000016 8 N -0.008117 7.002437 0.311513 0.311513 -0.008117 -0.000122 9 H -0.000120 0.311513 0.422398 -0.031406 0.005854 -0.000009 10 H 0.005854 0.311513 -0.031406 0.422398 -0.000120 0.000004 11 H -0.000185 -0.008117 0.005854 -0.000120 0.622674 -0.006305 12 H 0.000016 -0.000122 -0.000009 0.000004 -0.006305 0.607132 13 H -0.000179 0.000004 0.000000 0.000000 -0.000179 -0.005595 14 H -0.006305 -0.000122 0.000004 -0.000009 0.000016 -0.000204 13 14 1 C -0.043369 0.355161 2 C 0.359088 -0.043019 3 C -0.043369 0.004770 4 C 0.004772 0.000909 5 C 0.000759 0.003768 6 C 0.004772 -0.040711 7 H -0.000179 -0.006305 8 N 0.000004 -0.000122 9 H 0.000000 0.000004 10 H 0.000000 -0.000009 11 H -0.000179 0.000016 12 H -0.005595 -0.000204 13 H 0.608816 -0.005595 14 H -0.005595 0.607132 Mulliken charges: 1 1 C -0.134706 2 C -0.138862 3 C -0.134706 4 C -0.172558 5 C 0.307308 6 C -0.172558 7 H 0.114068 8 N -0.786512 9 H 0.317988 10 H 0.317988 11 H 0.114068 12 H 0.124204 13 H 0.120075 14 H 0.124204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010502 2 C -0.018787 3 C -0.010502 4 C -0.058490 5 C 0.307308 6 C -0.058490 8 N -0.150535 Electronic spatial extent (au): = 686.2906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1635 Y= 1.2600 Z= 0.0000 Tot= 1.7150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2678 YY= -34.3594 ZZ= -36.3052 XY= -3.5602 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6237 YY= 4.2847 ZZ= 2.3389 XY= -3.5602 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0080 YYY= 16.2604 ZZZ= 0.0000 XYY= -10.3646 XXY= 2.6751 XXZ= 0.0000 XZZ= -0.7182 YZZ= 5.3009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.0600 YYYY= -492.1990 ZZZZ= -281.6926 XXXY= -1.2985 XXXZ= 0.0000 YYYX= -28.9228 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.5291 XXZZ= -63.4369 YYZZ= -122.0877 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9144 N-N= 2.709466169823D+02 E-N=-1.208652027204D+03 KE= 2.847794346544D+02 Symmetry A' KE= 2.020603494519D+02 Symmetry A" KE= 8.271908520248D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.337757 21.957458 2 O -10.222303 15.883076 3 O -10.181366 15.879933 4 O -10.181352 15.879640 5 O -10.176750 15.880122 6 O -10.176748 15.881192 7 O -10.171769 15.880932 8 O -0.913130 1.791040 9 O -0.826587 1.550219 10 O -0.734916 1.588844 11 O -0.716720 1.680379 12 O -0.603539 1.401974 13 O -0.589630 1.533898 14 O -0.516136 1.117541 15 O -0.502035 1.373712 16 O -0.471282 1.393823 17 O -0.424494 1.313139 18 O -0.418135 1.477313 19 O -0.410049 1.246125 20 O -0.373264 1.065590 21 O -0.349648 1.416588 22 O -0.333530 1.394027 23 O -0.301898 1.270394 24 O -0.240566 1.117786 25 O -0.198070 1.414974 26 V 0.009245 1.341081 27 V 0.023856 1.472004 28 V 0.081996 1.093975 29 V 0.103309 1.018879 30 V 0.124227 1.001668 31 V 0.163735 1.078585 32 V 0.166326 1.038698 33 V 0.176536 1.696783 34 V 0.195257 1.252038 35 V 0.195725 1.169972 36 V 0.266183 1.990849 37 V 0.312965 1.507537 38 V 0.326203 1.607520 39 V 0.350044 1.759466 40 V 0.356647 1.870897 41 V 0.477071 1.493329 42 V 0.532847 2.053469 43 V 0.542127 2.401506 44 V 0.558500 1.708567 45 V 0.571644 2.090515 46 V 0.597111 2.331565 47 V 0.605973 2.101727 48 V 0.608172 2.050333 49 V 0.608332 2.136558 50 V 0.622320 2.376171 51 V 0.627547 1.981758 52 V 0.638444 1.982380 53 V 0.671430 2.221838 54 V 0.680256 2.308366 55 V 0.710467 2.659230 56 V 0.765789 2.288849 57 V 0.802943 2.462683 58 V 0.842711 2.779925 59 V 0.842858 2.853956 60 V 0.858130 2.592299 61 V 0.867459 2.614309 62 V 0.890138 3.084933 63 V 0.905712 2.860585 64 V 0.932298 2.607389 65 V 0.949218 2.684570 66 V 0.979566 2.638267 67 V 0.987420 2.271901 68 V 1.030004 2.300303 69 V 1.045166 2.395139 70 V 1.114499 2.194524 71 V 1.135225 2.243785 72 V 1.186742 2.365339 73 V 1.204512 2.409618 74 V 1.271669 2.399395 75 V 1.326222 2.479324 76 V 1.388411 2.497473 77 V 1.450376 2.519732 78 V 1.452443 2.603309 79 V 1.491542 2.666066 80 V 1.502508 2.670343 81 V 1.524838 2.691795 82 V 1.542382 2.633677 83 V 1.764869 2.929304 84 V 1.789434 3.174957 85 V 1.844433 3.236054 86 V 1.890104 3.111520 87 V 1.891964 3.165956 88 V 1.945985 3.177922 89 V 1.964397 3.394152 90 V 1.983641 3.493839 91 V 2.066173 3.653861 92 V 2.096047 3.608520 93 V 2.096656 3.393351 94 V 2.149070 3.359120 95 V 2.187622 3.553248 96 V 2.197321 3.544256 97 V 2.258024 3.462821 98 V 2.283599 3.593467 99 V 2.322342 3.564323 100 V 2.448858 3.866994 101 V 2.464033 3.833938 102 V 2.488525 3.867435 103 V 2.583107 4.015137 104 V 2.592457 4.279694 105 V 2.675973 3.973713 106 V 2.728411 4.426428 107 V 2.741314 4.531554 108 V 2.742400 4.436649 109 V 2.827855 4.581275 110 V 2.887079 4.579787 111 V 3.086666 4.971248 112 V 3.420516 5.239806 113 V 3.836123 10.126545 114 V 4.094109 10.179591 115 V 4.125165 10.196978 116 V 4.137716 10.194388 117 V 4.337712 10.143042 118 V 4.368931 10.129083 119 V 4.699477 10.425264 Total kinetic energy from orbitals= 2.847794346544D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200961/Gau-3380.EIn" output file "/scratch/webmo-13362/200961/Gau-3380.EOu" message file "/scratch/webmo-13362/200961/Gau-3380.EMs" fchk file "/scratch/webmo-13362/200961/Gau-3380.EFC" mat. el file "/scratch/webmo-13362/200961/Gau-3380.EUF" Writing Wrt12E file "/scratch/webmo-13362/200961/Gau-3380.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: C6H7N aniline Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18131 2 C 1 s Val( 2s) 0.96427 -0.07814 3 C 1 s Ryd( 3s) 0.00048 1.34036 4 C 1 s Ryd( 4s) 0.00005 3.94560 5 C 1 px Val( 2p) 0.98728 -0.08831 6 C 1 px Ryd( 3p) 0.00053 0.63364 7 C 1 py Val( 2p) 1.08924 0.00857 8 C 1 py Ryd( 3p) 0.00425 0.80758 9 C 1 pz Val( 2p) 1.16417 -0.01756 10 C 1 pz Ryd( 3p) 0.00498 1.04289 11 C 1 dxy Ryd( 3d) 0.00061 1.92611 12 C 1 dxz Ryd( 3d) 0.00039 1.84474 13 C 1 dyz Ryd( 3d) 0.00097 2.37570 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.33933 15 C 1 dz2 Ryd( 3d) 0.00092 2.30785 16 C 2 s Cor( 1s) 2.00000 -10.17176 17 C 2 s Val( 2s) 0.96340 -0.07464 18 C 2 s Ryd( 3s) 0.00043 1.35073 19 C 2 s Ryd( 4s) 0.00004 3.94782 20 C 2 px Val( 2p) 1.04942 -0.08678 21 C 2 px Ryd( 3p) 0.00110 0.63786 22 C 2 py Val( 2p) 1.19373 -0.02406 23 C 2 py Ryd( 3p) 0.00476 1.13945 24 C 2 pz Val( 2p) 1.05531 0.02051 25 C 2 pz Ryd( 3p) 0.00411 0.70417 26 C 2 dxy Ryd( 3d) 0.00034 1.81845 27 C 2 dxz Ryd( 3d) 0.00049 1.96154 28 C 2 dyz Ryd( 3d) 0.00079 2.40484 29 C 2 dx2y2 Ryd( 3d) 0.00098 2.20255 30 C 2 dz2 Ryd( 3d) 0.00078 2.42344 31 C 3 s Cor( 1s) 2.00000 -10.18131 32 C 3 s Val( 2s) 0.96427 -0.07814 33 C 3 s Ryd( 3s) 0.00048 1.34036 34 C 3 s Ryd( 4s) 0.00005 3.94560 35 C 3 px Val( 2p) 0.98728 -0.08831 36 C 3 px Ryd( 3p) 0.00053 0.63364 37 C 3 py Val( 2p) 1.08924 0.00857 38 C 3 py Ryd( 3p) 0.00425 0.80758 39 C 3 pz Val( 2p) 1.16417 -0.01756 40 C 3 pz Ryd( 3p) 0.00498 1.04289 41 C 3 dxy Ryd( 3d) 0.00061 1.92611 42 C 3 dxz Ryd( 3d) 0.00039 1.84474 43 C 3 dyz Ryd( 3d) 0.00097 2.37570 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.33933 45 C 3 dz2 Ryd( 3d) 0.00092 2.30785 46 C 4 s Cor( 1s) 2.00000 -10.17674 47 C 4 s Val( 2s) 0.95724 -0.07721 48 C 4 s Ryd( 3s) 0.00050 1.26254 49 C 4 s Ryd( 4s) 0.00006 4.04231 50 C 4 px Val( 2p) 1.07064 -0.09436 51 C 4 px Ryd( 3p) 0.00079 0.63843 52 C 4 py Val( 2p) 1.10047 -0.00055 53 C 4 py Ryd( 3p) 0.00382 0.84380 54 C 4 pz Val( 2p) 1.14521 -0.02016 55 C 4 pz Ryd( 3p) 0.00409 1.03694 56 C 4 dxy Ryd( 3d) 0.00045 1.92004 57 C 4 dxz Ryd( 3d) 0.00037 1.85187 58 C 4 dyz Ryd( 3d) 0.00103 2.37444 59 C 4 dx2y2 Ryd( 3d) 0.00067 2.35517 60 C 4 dz2 Ryd( 3d) 0.00082 2.31791 61 C 5 s Cor( 1s) 2.00000 -10.22227 62 C 5 s Val( 2s) 0.85022 -0.05166 63 C 5 s Ryd( 3s) 0.00095 1.02512 64 C 5 s Ryd( 4s) 0.00010 4.17153 65 C 5 px Val( 2p) 0.96953 -0.09152 66 C 5 px Ryd( 3p) 0.00098 0.67590 67 C 5 py Val( 2p) 0.90032 0.01808 68 C 5 py Ryd( 3p) 0.00523 1.01979 69 C 5 pz Val( 2p) 1.09412 -0.00058 70 C 5 pz Ryd( 3p) 0.00395 0.93582 71 C 5 dxy Ryd( 3d) 0.00163 1.96390 72 C 5 dxz Ryd( 3d) 0.00062 1.93751 73 C 5 dyz Ryd( 3d) 0.00093 2.48132 74 C 5 dx2y2 Ryd( 3d) 0.00082 2.34251 75 C 5 dz2 Ryd( 3d) 0.00087 2.41903 76 C 6 s Cor( 1s) 2.00000 -10.17674 77 C 6 s Val( 2s) 0.95724 -0.07721 78 C 6 s Ryd( 3s) 0.00050 1.26254 79 C 6 s Ryd( 4s) 0.00006 4.04231 80 C 6 px Val( 2p) 1.07064 -0.09436 81 C 6 px Ryd( 3p) 0.00079 0.63843 82 C 6 py Val( 2p) 1.10047 -0.00055 83 C 6 py Ryd( 3p) 0.00382 0.84380 84 C 6 pz Val( 2p) 1.14521 -0.02016 85 C 6 pz Ryd( 3p) 0.00409 1.03694 86 C 6 dxy Ryd( 3d) 0.00045 1.92004 87 C 6 dxz Ryd( 3d) 0.00037 1.85187 88 C 6 dyz Ryd( 3d) 0.00103 2.37444 89 C 6 dx2y2 Ryd( 3d) 0.00067 2.35517 90 C 6 dz2 Ryd( 3d) 0.00082 2.31791 91 H 7 s Val( 1s) 0.76967 0.10365 92 H 7 s Ryd( 2s) 0.00105 0.59308 93 N 8 s Cor( 1s) 2.00000 -14.33772 94 N 8 s Val( 2s) 1.36361 -0.44325 95 N 8 s Ryd( 3s) 0.00012 1.74288 96 N 8 s Ryd( 4s) 0.00002 3.54625 97 N 8 px Val( 2p) 1.76227 -0.23256 98 N 8 px Ryd( 3p) 0.00337 0.77619 99 N 8 py Val( 2p) 1.30955 -0.17717 100 N 8 py Ryd( 3p) 0.00223 0.79728 101 N 8 pz Val( 2p) 1.39051 -0.19781 102 N 8 pz Ryd( 3p) 0.00181 1.04846 103 N 8 dxy Ryd( 3d) 0.00125 1.91135 104 N 8 dxz Ryd( 3d) 0.00193 2.06058 105 N 8 dyz Ryd( 3d) 0.00049 2.17677 106 N 8 dx2y2 Ryd( 3d) 0.00154 2.22734 107 N 8 dz2 Ryd( 3d) 0.00100 2.08697 108 H 9 s Val( 1s) 0.60315 0.14334 109 H 9 s Ryd( 2s) 0.00137 0.61134 110 H 10 s Val( 1s) 0.60315 0.14334 111 H 10 s Ryd( 2s) 0.00137 0.61134 112 H 11 s Val( 1s) 0.76967 0.10365 113 H 11 s Ryd( 2s) 0.00105 0.59308 114 H 12 s Val( 1s) 0.76363 0.11555 115 H 12 s Ryd( 2s) 0.00085 0.58664 116 H 13 s Val( 1s) 0.76420 0.11986 117 H 13 s Ryd( 2s) 0.00078 0.58755 118 H 14 s Val( 1s) 0.76363 0.11555 119 H 14 s Ryd( 2s) 0.00085 0.58664 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.21882 2.00000 4.20497 0.01385 6.21882 C 2 -0.27567 2.00000 4.26186 0.01381 6.27567 C 3 -0.21882 2.00000 4.20497 0.01385 6.21882 C 4 -0.28615 2.00000 4.27356 0.01259 6.28615 C 5 0.16973 2.00000 3.81420 0.01608 5.83027 C 6 -0.28615 2.00000 4.27356 0.01259 6.28615 H 7 0.22928 0.00000 0.76967 0.00105 0.77072 N 8 -0.83969 2.00000 5.82593 0.01376 7.83969 H 9 0.39548 0.00000 0.60315 0.00137 0.60452 H 10 0.39548 0.00000 0.60315 0.00137 0.60452 H 11 0.22928 0.00000 0.76967 0.00105 0.77072 H 12 0.23552 0.00000 0.76363 0.00085 0.76448 H 13 0.23502 0.00000 0.76420 0.00078 0.76498 H 14 0.23552 0.00000 0.76363 0.00085 0.76448 ==================================================================== * Total * 0.00000 13.99998 35.89616 0.10387 50.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9998% of 14) Valence 35.89616 ( 99.7115% of 36) Natural Minimal Basis 49.89613 ( 99.7923% of 50) Natural Rydberg Basis 0.10387 ( 0.2077% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.32)3p( 0.01) C 5 [core]2s( 0.85)2p( 2.96)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.32)3p( 0.01) H 7 1s( 0.77) N 8 [core]2s( 1.36)2p( 4.46)3p( 0.01)3d( 0.01) H 9 1s( 0.60) H 10 1s( 0.60) H 11 1s( 0.77) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.76) 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 46.87717 3.12283 7 15 0 3 3 4 2 2 1.85 46.80040 3.19960 7 14 0 4 3 3 3 2 1.70 48.07747 1.92253 7 16 0 2 1 3 4 2 1.67 48.07747 1.92253 7 16 0 2 1 3 5 2 1.63 48.63156 1.36844 7 17 0 1 0 3 6 2 1.43 48.63156 1.36844 7 17 0 1 0 3 7 2 1.42 48.63156 1.36844 7 17 0 1 0 3 8 2 1.63 48.63156 1.36844 7 17 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 34.63158 ( 96.199% of 36) ================== ============================= Total Lewis 48.63156 ( 97.263% of 50) ----------------------------------------------------- Valence non-Lewis 1.30408 ( 2.608% of 50) Rydberg non-Lewis 0.06437 ( 0.129% of 50) ================== ============================= Total non-Lewis 1.36844 ( 2.737% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) N 8 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. (1.85493) LP ( 1) N 8 s( 13.15%)p 6.60( 86.78%)d 0.01( 0.07%) 0.0000 0.3626 0.0032 -0.0004 0.8976 -0.0315 0.2470 -0.0051 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0180 0.0130 9. (1.98087) BD ( 1) C 1- C 2 ( 50.23%) 0.7088* C 1 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5977 -0.0072 0.0009 0.0000 0.0000 -0.4268 -0.0356 -0.6773 0.0026 0.0000 0.0001 0.0161 -0.0083 0.0171 ( 49.77%) 0.7055* C 2 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.06%) 0.0000 0.5933 -0.0082 0.0003 0.0004 0.0000 0.3838 -0.0186 0.7062 0.0320 0.0000 0.0000 0.0181 -0.0100 0.0148 10. (1.97913) BD ( 1) C 1- C 6 ( 49.67%) 0.7047* C 1 s( 35.48%)p 1.82( 64.46%)d 0.00( 0.06%) 0.0000 0.5956 -0.0087 0.0004 0.0012 0.0000 0.8018 0.0167 0.0197 0.0319 -0.0001 0.0000 -0.0016 -0.0238 -0.0089 ( 50.33%) 0.7095* C 6 s( 36.33%)p 1.75( 63.61%)d 0.00( 0.06%) 0.0000 0.6026 -0.0111 -0.0001 0.0004 0.0002 -0.7966 -0.0167 0.0155 0.0309 0.0001 0.0001 0.0027 -0.0229 -0.0083 11. (1.70970) BD ( 2) C 1- C 6 ( 46.93%) 0.6851* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0008 0.0001 -0.9997 0.0128 0.0018 -0.0006 -0.0014 0.0002 -0.0197 0.0088 0.0000 0.0001 -0.0001 ( 53.07%) 0.7285* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 0.0018 0.0003 -0.9998 0.0108 0.0002 -0.0014 0.0006 0.0002 0.0159 0.0111 0.0002 0.0005 -0.0002 12. (1.98288) BD ( 1) C 1- H 14 ( 61.86%) 0.7865* C 1 s( 28.73%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 0.5358 0.0132 -0.0011 -0.0020 0.0002 -0.4155 0.0067 0.7342 -0.0142 0.0001 -0.0002 -0.0193 -0.0076 0.0183 ( 38.14%) 0.6176* H 14 s(100.00%) 1.0000 0.0014 13. (1.98087) BD ( 1) C 2- C 3 ( 49.77%) 0.7055* C 2 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.06%) 0.0000 0.5933 -0.0082 0.0003 0.0009 0.0000 0.3838 -0.0186 -0.7062 -0.0320 0.0000 0.0000 -0.0181 -0.0100 0.0148 ( 50.23%) 0.7088* C 3 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5977 -0.0072 0.0009 0.0004 0.0000 -0.4268 -0.0356 0.6773 -0.0026 0.0000 -0.0001 -0.0161 -0.0083 0.0171 14. (1.67705) BD ( 2) C 2- C 3 ( 52.37%) 0.7237* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 0.0002 0.0000 -0.9997 0.0157 0.0015 -0.0001 -0.0004 -0.0001 -0.0176 0.0088 0.0000 0.0000 -0.0001 ( 47.63%) 0.6901* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0004 0.0002 -0.9997 0.0125 0.0006 -0.0001 0.0011 -0.0001 0.0014 -0.0208 0.0001 0.0001 -0.0001 15. (1.98350) BD ( 1) C 2- H 13 ( 61.85%) 0.7864* C 2 s( 29.52%)p 2.38( 70.40%)d 0.00( 0.07%) 0.0000 0.5432 0.0132 -0.0005 -0.0012 0.0001 -0.8390 0.0132 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0246 -0.0115 ( 38.15%) 0.6177* H 13 s(100.00%) 1.0000 0.0013 16. (1.97913) BD ( 1) C 3- C 4 ( 49.67%) 0.7047* C 3 s( 35.48%)p 1.82( 64.46%)d 0.00( 0.06%) 0.0000 0.5956 -0.0087 0.0004 0.0003 0.0001 0.8018 0.0167 -0.0197 -0.0319 -0.0001 0.0000 0.0016 -0.0238 -0.0089 ( 50.33%) 0.7095* C 4 s( 36.33%)p 1.75( 63.61%)d 0.00( 0.06%) 0.0000 0.6026 -0.0111 -0.0001 -0.0023 0.0002 -0.7966 -0.0167 -0.0155 -0.0309 0.0001 -0.0001 -0.0027 -0.0229 -0.0083 17. (1.98288) BD ( 1) C 3- H 12 ( 61.86%) 0.7865* C 3 s( 28.73%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 0.5358 0.0132 -0.0011 -0.0012 0.0002 -0.4155 0.0067 -0.7342 0.0142 0.0001 0.0002 0.0193 -0.0076 0.0183 ( 38.14%) 0.6176* H 12 s(100.00%) 1.0000 0.0014 18. (1.97539) BD ( 1) C 4- C 5 ( 49.06%) 0.7004* C 4 s( 34.78%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5897 -0.0050 0.0024 -0.0043 0.0002 0.4325 0.0266 0.6810 -0.0026 -0.0001 -0.0001 0.0177 -0.0096 0.0170 ( 50.94%) 0.7137* C 5 s( 35.51%)p 1.81( 64.44%)d 0.00( 0.05%) 0.0000 0.5959 0.0078 -0.0005 -0.0047 0.0008 -0.3797 0.0206 -0.7069 -0.0040 0.0002 -0.0001 0.0144 -0.0058 0.0157 19. (1.63695) BD ( 2) C 4- C 5 ( 54.10%) 0.7355* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0014 0.0028 0.0006 -0.9997 0.0103 0.0020 -0.0007 -0.0062 -0.0016 0.0012 -0.0192 -0.0001 0.0004 -0.0005 ( 45.90%) 0.6775* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0065 0.0072 0.0001 -0.9994 0.0157 0.0192 -0.0058 0.0018 0.0011 0.0170 0.0118 0.0000 0.0005 -0.0006 20. (1.98191) BD ( 1) C 4- H 11 ( 61.55%) 0.7845* C 4 s( 28.82%)p 2.47( 71.11%)d 0.00( 0.07%) 0.0000 0.5367 0.0131 -0.0021 0.0047 0.0013 0.4202 -0.0136 -0.7309 0.0053 -0.0001 0.0001 -0.0196 -0.0086 0.0169 ( 38.45%) 0.6201* H 11 s(100.00%) 1.0000 0.0017 21. (1.97538) BD ( 1) C 5- C 6 ( 50.94%) 0.7137* C 5 s( 35.51%)p 1.81( 64.44%)d 0.00( 0.05%) 0.0000 0.5958 0.0077 -0.0005 -0.0023 0.0008 -0.3797 0.0206 0.7069 0.0040 0.0001 0.0000 -0.0144 -0.0058 0.0157 ( 49.06%) 0.7004* C 6 s( 34.78%)p 1.87( 65.15%)d 0.00( 0.07%) 0.0000 0.5897 -0.0050 0.0024 0.0001 0.0002 0.4325 0.0266 -0.6810 0.0026 -0.0002 0.0001 -0.0177 -0.0096 0.0170 22. (1.99224) BD ( 1) C 5- N 8 ( 40.34%) 0.6352* C 5 s( 28.80%)p 2.47( 71.10%)d 0.00( 0.10%) 0.0000 0.5362 -0.0227 0.0014 0.0194 0.0066 0.8424 0.0315 0.0000 0.0000 0.0006 -0.0001 0.0000 -0.0282 -0.0132 ( 59.66%) 0.7724* N 8 s( 36.53%)p 1.73( 63.37%)d 0.00( 0.10%) 0.0000 0.6044 0.0018 -0.0022 -0.0254 0.0021 -0.7956 -0.0074 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0279 -0.0085 23. (1.98192) BD ( 1) C 6- H 7 ( 61.55%) 0.7845* C 6 s( 28.82%)p 2.47( 71.11%)d 0.00( 0.07%) 0.0000 0.5367 0.0131 -0.0021 0.0011 0.0013 0.4202 -0.0136 0.7309 -0.0052 -0.0002 0.0000 0.0196 -0.0086 0.0169 ( 38.45%) 0.6201* H 7 s(100.00%) 1.0000 0.0017 24. (1.98842) BD ( 1) N 8- H 9 ( 69.93%) 0.8363* N 8 s( 25.10%)p 2.98( 74.79%)d 0.00( 0.12%) 0.0000 0.5010 -0.0027 0.0012 -0.3098 0.0025 0.3898 0.0270 -0.7065 -0.0094 -0.0125 0.0262 -0.0107 0.0014 0.0144 ( 30.07%) 0.5483* H 9 s(100.00%) 1.0000 -0.0029 25. (1.98842) BD ( 1) N 8- H 10 ( 69.93%) 0.8363* N 8 s( 25.10%)p 2.98( 74.79%)d 0.00( 0.12%) 0.0000 0.5010 -0.0027 0.0012 -0.3098 0.0025 0.3898 0.0270 0.7065 0.0094 -0.0125 -0.0262 0.0107 0.0014 0.0144 ( 30.07%) 0.5483* H 10 s(100.00%) 1.0000 -0.0029 ---------------- non-Lewis ---------------------------------------------------- 26. (0.01443) BD*( 1) C 1- C 2 ( 49.77%) 0.7055* C 1 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5977 -0.0072 0.0009 0.0000 0.0000 -0.4268 -0.0356 -0.6773 0.0026 0.0000 0.0001 0.0161 -0.0083 0.0171 ( 50.23%) -0.7088* C 2 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.06%) 0.0000 0.5933 -0.0082 0.0003 0.0004 0.0000 0.3838 -0.0186 0.7062 0.0320 0.0000 0.0000 0.0181 -0.0100 0.0148 27. (0.01257) BD*( 1) C 1- C 6 ( 50.33%) 0.7095* C 1 s( 35.48%)p 1.82( 64.46%)d 0.00( 0.06%) 0.0000 -0.5956 0.0087 -0.0004 -0.0012 0.0000 -0.8018 -0.0167 -0.0197 -0.0319 0.0001 0.0000 0.0016 0.0238 0.0089 ( 49.67%) -0.7047* C 6 s( 36.33%)p 1.75( 63.61%)d 0.00( 0.06%) 0.0000 -0.6026 0.0111 0.0001 -0.0004 -0.0002 0.7966 0.0167 -0.0155 -0.0309 -0.0001 -0.0001 -0.0027 0.0229 0.0083 28. (0.34901) BD*( 2) C 1- C 6 ( 53.07%) 0.7285* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0003 -0.0008 -0.0001 0.9997 -0.0128 -0.0018 0.0006 0.0014 -0.0002 0.0197 -0.0088 0.0000 -0.0001 0.0001 ( 46.93%) -0.6851* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0008 -0.0018 -0.0003 0.9998 -0.0108 -0.0002 0.0014 -0.0006 -0.0002 -0.0159 -0.0111 -0.0002 -0.0005 0.0002 29. (0.01182) BD*( 1) C 1- H 14 ( 38.14%) 0.6176* C 1 s( 28.73%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 -0.5358 -0.0132 0.0011 0.0020 -0.0002 0.4155 -0.0067 -0.7342 0.0142 -0.0001 0.0002 0.0193 0.0076 -0.0183 ( 61.86%) -0.7865* H 14 s(100.00%) -1.0000 -0.0014 30. (0.01443) BD*( 1) C 2- C 3 ( 50.23%) 0.7088* C 2 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.06%) 0.0000 -0.5933 0.0082 -0.0003 -0.0009 0.0000 -0.3838 0.0186 0.7062 0.0320 0.0000 0.0000 0.0181 0.0100 -0.0148 ( 49.77%) -0.7055* C 3 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 -0.5977 0.0072 -0.0009 -0.0004 0.0000 0.4268 0.0356 -0.6773 0.0026 0.0000 0.0001 0.0161 0.0083 -0.0171 31. (0.36060) BD*( 2) C 2- C 3 ( 47.63%) 0.6901* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0002 0.0000 0.9997 -0.0157 -0.0015 0.0001 0.0004 0.0001 0.0176 -0.0088 0.0000 0.0000 0.0001 ( 52.37%) -0.7237* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0004 -0.0002 0.9997 -0.0125 -0.0006 0.0001 -0.0011 0.0001 -0.0014 0.0208 -0.0001 -0.0001 0.0001 32. (0.01199) BD*( 1) C 2- H 13 ( 38.15%) 0.6177* C 2 s( 29.52%)p 2.38( 70.40%)d 0.00( 0.07%) 0.0000 -0.5432 -0.0132 0.0005 0.0012 -0.0001 0.8390 -0.0132 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0246 0.0115 ( 61.85%) -0.7864* H 13 s(100.00%) -1.0000 -0.0013 33. (0.01257) BD*( 1) C 3- C 4 ( 50.33%) 0.7095* C 3 s( 35.48%)p 1.82( 64.46%)d 0.00( 0.06%) 0.0000 -0.5956 0.0087 -0.0004 -0.0003 -0.0001 -0.8018 -0.0167 0.0197 0.0319 0.0001 0.0000 -0.0016 0.0238 0.0089 ( 49.67%) -0.7047* C 4 s( 36.33%)p 1.75( 63.61%)d 0.00( 0.06%) 0.0000 -0.6026 0.0111 0.0001 0.0023 -0.0002 0.7966 0.0167 0.0155 0.0309 -0.0001 0.0001 0.0027 0.0229 0.0083 34. (0.01182) BD*( 1) C 3- H 12 ( 38.14%) 0.6176* C 3 s( 28.73%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 -0.5358 -0.0132 0.0011 0.0012 -0.0002 0.4155 -0.0067 0.7342 -0.0142 -0.0001 -0.0002 -0.0193 0.0076 -0.0183 ( 61.86%) -0.7865* H 12 s(100.00%) -1.0000 -0.0014 35. (0.02186) BD*( 1) C 4- C 5 ( 50.94%) 0.7137* C 4 s( 34.78%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5897 -0.0050 0.0024 -0.0043 0.0002 0.4325 0.0266 0.6810 -0.0026 -0.0001 -0.0001 0.0177 -0.0096 0.0170 ( 49.06%) -0.7004* C 5 s( 35.51%)p 1.81( 64.44%)d 0.00( 0.05%) 0.0000 0.5959 0.0078 -0.0005 -0.0047 0.0008 -0.3797 0.0206 -0.7069 -0.0040 0.0002 -0.0001 0.0144 -0.0058 0.0157 36. (0.40415) BD*( 2) C 4- C 5 ( 45.90%) 0.6775* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0014 -0.0028 -0.0006 0.9997 -0.0103 -0.0020 0.0007 0.0062 0.0016 -0.0012 0.0192 0.0001 -0.0004 0.0005 ( 54.10%) -0.7355* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0065 -0.0072 -0.0001 0.9994 -0.0157 -0.0192 0.0058 -0.0018 -0.0011 -0.0170 -0.0118 0.0000 -0.0005 0.0006 37. (0.01232) BD*( 1) C 4- H 11 ( 38.45%) 0.6201* C 4 s( 28.82%)p 2.47( 71.11%)d 0.00( 0.07%) 0.0000 -0.5367 -0.0131 0.0021 -0.0047 -0.0013 -0.4202 0.0136 0.7309 -0.0053 0.0001 -0.0001 0.0196 0.0086 -0.0169 ( 61.55%) -0.7845* H 11 s(100.00%) -1.0000 -0.0017 38. (0.02184) BD*( 1) C 5- C 6 ( 49.06%) 0.7004* C 5 s( 35.51%)p 1.81( 64.44%)d 0.00( 0.05%) 0.0000 -0.5958 -0.0077 0.0005 0.0023 -0.0008 0.3797 -0.0206 -0.7069 -0.0040 -0.0001 0.0000 0.0144 0.0058 -0.0157 ( 50.94%) -0.7137* C 6 s( 34.78%)p 1.87( 65.15%)d 0.00( 0.07%) 0.0000 -0.5897 0.0050 -0.0024 -0.0001 -0.0002 -0.4325 -0.0266 0.6810 -0.0026 0.0002 -0.0001 0.0177 0.0096 -0.0170 39. (0.01730) BD*( 1) C 5- N 8 ( 59.66%) 0.7724* C 5 s( 28.80%)p 2.47( 71.10%)d 0.00( 0.10%) 0.0000 0.5362 -0.0227 0.0014 0.0194 0.0066 0.8424 0.0315 0.0000 0.0000 0.0006 -0.0001 0.0000 -0.0282 -0.0132 ( 40.34%) -0.6352* N 8 s( 36.53%)p 1.73( 63.37%)d 0.00( 0.10%) 0.0000 0.6044 0.0018 -0.0022 -0.0254 0.0021 -0.7956 -0.0074 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0279 -0.0085 40. (0.01232) BD*( 1) C 6- H 7 ( 38.45%) 0.6201* C 6 s( 28.82%)p 2.47( 71.11%)d 0.00( 0.07%) 0.0000 -0.5367 -0.0131 0.0021 -0.0011 -0.0013 -0.4202 0.0136 -0.7309 0.0052 0.0002 0.0000 -0.0196 0.0086 -0.0169 ( 61.55%) -0.7845* H 7 s(100.00%) -1.0000 -0.0017 41. (0.00753) BD*( 1) N 8- H 9 ( 30.07%) 0.5483* N 8 s( 25.10%)p 2.98( 74.79%)d 0.00( 0.12%) 0.0000 -0.5010 0.0027 -0.0012 0.3098 -0.0025 -0.3898 -0.0270 0.7065 0.0094 0.0125 -0.0262 0.0107 -0.0014 -0.0144 ( 69.93%) -0.8363* H 9 s(100.00%) -1.0000 0.0029 42. (0.00753) BD*( 1) N 8- H 10 ( 30.07%) 0.5483* N 8 s( 25.10%)p 2.98( 74.79%)d 0.00( 0.12%) 0.0000 -0.5010 0.0027 -0.0012 0.3098 -0.0025 -0.3898 -0.0270 -0.7065 -0.0094 0.0125 0.0262 -0.0107 -0.0014 -0.0144 ( 69.93%) -0.8363* H 10 s(100.00%) -1.0000 0.0029 43. (0.00469) RY ( 1) C 1 s( 0.19%)p99.99( 92.74%)d38.08( 7.07%) 0.0000 -0.0132 0.0373 0.0172 0.0004 -0.0055 -0.0180 -0.4326 0.0281 0.8597 -0.0031 -0.0008 0.2273 -0.0471 -0.1298 44. (0.00246) RY ( 2) C 1 s( 0.23%)p99.99( 98.72%)d 4.56( 1.05%) 0.0000 -0.0005 0.0480 0.0027 0.0006 -0.0004 0.0346 -0.8829 0.0194 -0.4540 -0.0060 -0.0032 -0.0302 -0.0417 -0.0885 45. (0.00083) RY ( 3) C 1 s( 0.06%)p 3.04( 0.17%)d99.99( 99.77%) 0.0000 0.0001 0.0239 0.0004 0.0127 -0.0388 0.0000 0.0083 -0.0007 0.0008 -0.8811 -0.4704 -0.0037 0.0011 0.0032 46. (0.00034) RY ( 4) C 1 s( 0.01%)p 1.00( 88.44%)d 0.13( 11.56%) 0.0000 -0.0004 0.0043 0.0064 0.0068 0.9404 -0.0004 -0.0013 -0.0004 0.0065 0.1269 -0.3148 -0.0128 -0.0114 -0.0096 47. (0.00014) RY ( 5) C 1 s( 89.37%)p 0.00( 0.09%)d 0.12( 10.54%) 0.0000 0.0041 0.9176 0.2272 0.0008 0.0060 0.0161 0.0202 -0.0117 -0.0105 0.0138 0.0221 0.0886 0.2100 0.2296 48. (0.00011) RY ( 6) C 1 s( 9.05%)p 0.14( 1.26%)d 9.91( 89.69%) 0.0000 0.0022 0.2876 0.0882 0.0004 -0.0112 -0.0216 0.1006 -0.0180 0.0393 -0.0055 0.0258 -0.4967 -0.3664 -0.7179 49. (0.00004) RY ( 7) C 1 s( 98.04%)p 0.00( 0.03%)d 0.02( 1.93%) 50. (0.00001) RY ( 8) C 1 s( 0.07%)p99.99( 8.81%)d99.99( 91.13%) 51. (0.00000) RY ( 9) C 1 s( 0.04%)p99.99( 7.88%)d99.99( 92.08%) 52. (0.00000) RY (10) C 1 s( 3.03%)p 0.67( 2.04%)d31.32( 94.92%) 53. (0.00444) RY ( 1) C 2 s( 0.12%)p99.99( 92.41%)d64.83( 7.48%) 0.0000 -0.0128 0.0278 0.0147 0.0000 -0.0049 -0.0307 -0.9608 0.0000 0.0000 -0.0007 0.0002 0.0000 0.1575 0.2236 54. (0.00221) RY ( 2) C 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0004 0.0000 0.0000 -0.0423 0.9935 0.0001 -0.0043 -0.1057 0.0000 0.0000 55. (0.00076) RY ( 3) C 2 s( 0.00%)p 1.00( 88.28%)d 0.13( 11.72%) 0.0000 -0.0002 -0.0010 0.0011 0.0081 0.9395 -0.0001 -0.0048 0.0001 -0.0014 0.2696 -0.2109 -0.0002 0.0005 0.0006 56. (0.00056) RY ( 4) C 2 s( 0.00%)p 1.00( 4.12%)d23.29( 95.88%) 0.0000 0.0000 -0.0003 0.0003 0.0107 0.2026 0.0000 -0.0008 -0.0002 0.0043 0.0582 0.9775 0.0008 0.0001 0.0000 57. (0.00011) RY ( 5) C 2 s( 0.00%)p 1.00( 1.18%)d83.59( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 0.1044 0.0000 -0.0013 0.9941 0.0000 0.0000 58. (0.00008) RY ( 6) C 2 s( 97.91%)p 0.00( 0.09%)d 0.02( 2.00%) 59. (0.00004) RY ( 7) C 2 s( 97.84%)p 0.00( 0.01%)d 0.02( 2.16%) 60. (0.00000) RY ( 8) C 2 s( 0.07%)p99.99( 7.41%)d99.99( 92.52%) 61. (0.00000) RY ( 9) C 2 s( 1.50%)p 3.57( 5.35%)d62.14( 93.15%) 62. (0.00000) RY (10) C 2 s( 2.64%)p 0.93( 2.45%)d35.99( 94.92%) 63. (0.00469) RY ( 1) C 3 s( 0.19%)p99.99( 92.74%)d38.10( 7.07%) 0.0000 -0.0132 0.0372 0.0172 0.0000 -0.0053 -0.0180 -0.4326 -0.0281 -0.8597 -0.0027 0.0006 -0.2273 -0.0471 -0.1298 64. (0.00246) RY ( 2) C 3 s( 0.23%)p99.99( 98.72%)d 4.56( 1.05%) 0.0000 -0.0005 0.0480 0.0027 0.0000 0.0002 0.0346 -0.8829 -0.0194 0.4540 -0.0050 0.0029 0.0302 -0.0417 -0.0885 65. (0.00084) RY ( 3) C 3 s( 0.05%)p11.45( 0.62%)d99.99( 99.32%) 0.0000 0.0000 0.0233 0.0011 -0.0108 0.0778 0.0000 0.0070 0.0007 -0.0014 -0.8585 0.5062 0.0045 0.0000 0.0023 66. (0.00034) RY ( 4) C 3 s( 0.00%)p 1.00( 87.90%)d 0.14( 12.10%) 0.0000 -0.0004 -0.0006 0.0056 0.0068 0.9375 -0.0004 -0.0017 0.0003 -0.0064 0.2355 0.2553 0.0117 -0.0113 -0.0096 67. (0.00014) RY ( 5) C 3 s( 89.38%)p 0.00( 0.10%)d 0.12( 10.52%) 0.0000 0.0041 0.9177 0.2273 0.0010 0.0077 0.0160 0.0202 0.0117 0.0105 0.0136 -0.0213 -0.0885 0.2099 0.2295 68. (0.00011) RY ( 6) C 3 s( 9.04%)p 0.14( 1.26%)d 9.93( 89.71%) 0.0000 0.0022 0.2874 0.0882 0.0005 -0.0101 -0.0216 0.1006 0.0180 -0.0394 -0.0061 -0.0250 0.4967 -0.3665 -0.7179 69. (0.00004) RY ( 7) C 3 s( 98.04%)p 0.00( 0.03%)d 0.02( 1.93%) 70. (0.00001) RY ( 8) C 3 s( 0.07%)p99.99( 8.88%)d99.99( 91.05%) 71. (0.00000) RY ( 9) C 3 s( 0.04%)p99.99( 7.89%)d99.99( 92.07%) 72. (0.00000) RY (10) C 3 s( 3.03%)p 0.67( 2.04%)d31.32( 94.92%) 73. (0.00420) RY ( 1) C 4 s( 0.11%)p99.99( 92.98%)d63.57( 6.91%) 0.0000 0.0113 0.0297 -0.0089 -0.0008 0.0255 -0.0113 -0.5831 0.0272 0.7670 0.0095 0.0032 -0.2350 0.0355 0.1120 74. (0.00219) RY ( 2) C 4 s( 0.26%)p99.99( 97.37%)d 9.15( 2.37%) 0.0000 -0.0111 0.0429 0.0251 0.0020 0.0226 0.0270 -0.7914 0.0172 -0.5880 -0.0071 -0.0084 0.1053 0.0602 0.0944 75. (0.00061) RY ( 3) C 4 s( 0.24%)p99.99( 77.69%)d93.06( 22.07%) 0.0000 0.0008 0.0411 0.0262 -0.0022 -0.8809 -0.0004 -0.0238 0.0001 0.0165 -0.2876 -0.3707 0.0138 -0.0015 0.0191 76. (0.00054) RY ( 4) C 4 s( 0.43%)p41.61( 18.02%)d99.99( 81.55%) 0.0000 0.0000 0.0641 0.0147 0.0105 0.4239 -0.0012 0.0174 0.0011 0.0071 -0.8281 -0.3592 -0.0146 -0.0029 -0.0204 77. (0.00016) RY ( 5) C 4 s( 92.46%)p 0.01( 0.80%)d 0.07( 6.75%) 0.0000 0.0052 0.9148 0.2960 0.0021 0.0185 -0.0185 0.0777 0.0056 0.0350 0.0663 0.0346 0.1240 0.1644 0.1395 78. (0.00008) RY ( 6) C 4 s( 14.29%)p 0.12( 1.77%)d 5.87( 83.93%) 79. (0.00003) RY ( 7) C 4 s( 87.15%)p 0.00( 0.38%)d 0.14( 12.47%) 80. (0.00002) RY ( 8) C 4 s( 3.59%)p 1.17( 4.18%)d25.69( 92.23%) 81. (0.00001) RY ( 9) C 4 s( 0.02%)p99.99( 6.73%)d99.99( 93.25%) 82. (0.00000) RY (10) C 4 s( 1.53%)p 0.16( 0.25%)d64.23( 98.22%) 83. (0.00422) RY ( 1) C 5 s( 0.00%)p 1.00( 92.82%)d 0.08( 7.18%) 0.0000 -0.0005 0.0012 -0.0004 -0.0012 0.0013 0.0000 0.0133 -0.0001 -0.9633 -0.0058 -0.0014 -0.2679 0.0022 0.0031 84. (0.00403) RY ( 2) C 5 s( 2.48%)p35.48( 87.85%)d 3.91( 9.68%) 0.0000 -0.0377 0.1521 -0.0141 -0.0055 0.1002 0.0017 0.9318 0.0000 0.0140 -0.1365 -0.0095 0.0042 0.1612 0.2281 85. (0.00180) RY ( 3) C 5 s( 7.29%)p 0.40( 2.91%)d12.32( 89.80%) 0.0000 -0.0025 0.2669 0.0404 0.0214 0.1581 0.0063 0.0603 -0.0001 -0.0028 0.9395 0.1060 -0.0051 0.0466 0.0431 86. (0.00086) RY ( 4) C 5 s( 16.65%)p 4.00( 66.60%)d 1.01( 16.75%) 0.0000 0.0111 0.3618 0.1884 -0.0080 -0.8111 0.0258 -0.0853 -0.0001 0.0014 -0.0079 0.1104 -0.0065 0.2745 0.2826 87. (0.00074) RY ( 5) C 5 s( 0.78%)p 0.60( 0.47%)d99.99( 98.75%) 0.0000 0.0017 0.0837 0.0279 -0.0102 -0.0623 0.0043 -0.0192 0.0015 -0.0176 0.0947 -0.9854 0.0661 0.0403 0.0388 88. (0.00026) RY ( 6) C 5 s( 0.00%)p 1.00( 7.19%)d12.91( 92.81%) 0.0000 0.0001 0.0054 0.0002 -0.0004 0.0024 0.0002 -0.0018 -0.0211 0.2673 0.0014 -0.0686 -0.9609 0.0016 0.0010 89. (0.00016) RY ( 7) C 5 s( 74.02%)p 0.23( 16.92%)d 0.12( 9.06%) 0.0000 0.0135 0.8094 -0.2915 0.0088 0.3463 0.0225 -0.2207 0.0001 -0.0008 -0.2678 0.0205 0.0038 0.1248 -0.0535 90. (0.00008) RY ( 8) C 5 s( 44.47%)p 0.51( 22.52%)d 0.74( 33.01%) 91. (0.00004) RY ( 9) C 5 s( 51.91%)p 0.05( 2.58%)d 0.88( 45.52%) 92. (0.00000) RY (10) C 5 s( 2.58%)p 0.08( 0.21%)d37.64( 97.20%) 93. (0.00420) RY ( 1) C 6 s( 0.11%)p99.99( 92.98%)d63.02( 6.91%) 0.0000 0.0113 0.0298 -0.0089 0.0011 0.0231 -0.0113 -0.5829 -0.0272 -0.7672 0.0065 -0.0010 0.2351 0.0354 0.1119 94. (0.00219) RY ( 2) C 6 s( 0.26%)p99.99( 97.35%)d 9.07( 2.38%) 0.0000 -0.0111 0.0433 0.0252 0.0015 0.0238 0.0269 -0.7915 -0.0172 0.5877 -0.0119 0.0108 -0.1052 0.0602 0.0944 95. (0.00062) RY ( 3) C 6 s( 0.10%)p99.99( 68.24%)d99.99( 31.66%) 0.0000 -0.0004 0.0323 -0.0009 0.0014 0.8255 -0.0009 0.0308 -0.0008 0.0003 -0.5508 0.1103 0.0199 -0.0012 -0.0257 96. (0.00052) RY ( 4) C 6 s( 0.71%)p38.72( 27.42%)d99.99( 71.87%) 0.0000 0.0007 0.0768 0.0344 -0.0107 -0.5232 -0.0014 -0.0041 -0.0004 -0.0171 -0.6790 0.5076 -0.0066 -0.0002 0.0091 97. (0.00016) RY ( 5) C 6 s( 92.32%)p 0.01( 0.82%)d 0.07( 6.86%) 0.0000 0.0052 0.9143 0.2955 0.0026 0.0236 -0.0185 0.0775 -0.0056 -0.0349 0.0734 -0.0404 -0.1238 0.1642 0.1390 98. (0.00008) RY ( 6) C 6 s( 14.29%)p 0.12( 1.77%)d 5.88( 83.94%) 99. (0.00003) RY ( 7) C 6 s( 87.11%)p 0.00( 0.38%)d 0.14( 12.51%) 100. (0.00002) RY ( 8) C 6 s( 3.62%)p 1.17( 4.23%)d25.46( 92.15%) 101. (0.00001) RY ( 9) C 6 s( 0.02%)p99.99( 6.73%)d99.99( 93.25%) 102. (0.00000) RY (10) C 6 s( 1.53%)p 0.16( 0.25%)d64.22( 98.22%) 103. (0.00106) RY ( 1) H 7 s(100.00%) -0.0017 1.0000 104. (0.00185) RY ( 1) N 8 s( 3.16%)p26.43( 83.44%)d 4.25( 13.40%) 0.0000 0.0003 0.1761 0.0236 -0.0280 -0.9038 0.0050 -0.1292 0.0000 0.0000 0.3657 0.0000 0.0000 0.0176 -0.0044 105. (0.00169) RY ( 2) N 8 s( 0.00%)p 1.00( 89.54%)d 0.12( 10.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.9462 0.0000 0.0042 -0.3233 0.0000 0.0000 106. (0.00010) RY ( 3) N 8 s( 21.36%)p 3.61( 77.09%)d 0.07( 1.54%) 107. (0.00002) RY ( 4) N 8 s( 0.00%)p 1.00( 6.15%)d15.26( 93.85%) 108. (0.00001) RY ( 5) N 8 s( 11.59%)p 0.48( 5.54%)d 7.15( 82.87%) 109. (0.00001) RY ( 6) N 8 s( 0.00%)p 1.00( 4.47%)d21.38( 95.53%) 110. (0.00001) RY ( 7) N 8 s( 44.83%)p 0.33( 14.95%)d 0.90( 40.22%) 111. (0.00000) RY ( 8) N 8 s( 20.82%)p 0.36( 7.39%)d 3.45( 71.79%) 112. (0.00000) RY ( 9) N 8 s( 21.15%)p 0.25( 5.19%)d 3.48( 73.67%) 113. (0.00000) RY (10) N 8 s( 77.21%)p 0.08( 6.52%)d 0.21( 16.27%) 114. (0.00138) RY ( 1) H 9 s(100.00%) 0.0029 1.0000 115. (0.00138) RY ( 1) H 10 s(100.00%) 0.0029 1.0000 116. (0.00106) RY ( 1) H 11 s(100.00%) -0.0017 1.0000 117. (0.00085) RY ( 1) H 12 s(100.00%) -0.0014 1.0000 118. (0.00079) RY ( 1) H 13 s(100.00%) -0.0013 1.0000 119. (0.00085) RY ( 1) H 14 s(100.00%) -0.0014 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) N 8 -- -- 90.0 14.7 -- -- -- -- 9. BD ( 1) C 1- C 2 149.4 270.0 147.6 270.0 1.8 28.6 89.9 2.0 10. BD ( 1) C 1- C 6 89.8 90.0 88.3 89.9 1.5 88.8 270.0 1.4 11. BD ( 2) C 1- C 6 89.8 90.0 90.3 179.2 89.2 90.3 180.7 89.3 13. BD ( 1) C 2- C 3 149.4 90.0 151.4 89.9 2.0 32.4 270.0 1.8 14. BD ( 2) C 2- C 3 149.4 90.0 90.4 179.4 89.4 89.2 180.2 89.2 16. BD ( 1) C 3- C 4 90.2 90.0 91.7 90.0 1.5 91.2 269.9 1.4 18. BD ( 1) C 4- C 5 30.7 89.9 32.1 90.6 1.4 152.1 269.5 2.9 19. BD ( 2) C 4- C 5 30.7 89.9 88.9 0.0 89.0 90.7 358.7 88.8 21. BD ( 1) C 5- C 6 30.7 269.9 27.9 269.8 2.9 147.9 90.1 1.4 24. BD ( 1) N 8- H 9 145.5 130.1 144.6 129.3 1.0 -- -- -- 25. BD ( 1) N 8- H 10 34.5 130.1 35.4 129.3 1.0 -- -- -- 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) N 8 36. BD*( 2) C 4- C 5 30.02 0.32 0.087 8. LP ( 1) N 8 85. RY ( 3) C 5 1.72 2.14 0.054 9. BD ( 1) C 1- C 2 27. BD*( 1) C 1- C 6 1.67 1.17 0.039 9. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 14 1.03 1.05 0.029 9. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 1.57 1.16 0.038 9. BD ( 1) C 1- C 2 32. BD*( 1) C 2- H 13 1.07 1.06 0.030 9. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 12 2.01 1.05 0.041 9. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 1.98 1.04 0.041 9. BD ( 1) C 1- C 2 63. RY ( 1) C 3 0.90 1.85 0.036 9. BD ( 1) C 1- C 2 64. RY ( 2) C 3 0.97 1.30 0.032 9. BD ( 1) C 1- C 2 93. RY ( 1) C 6 0.81 1.83 0.034 9. BD ( 1) C 1- C 2 94. RY ( 2) C 6 1.10 1.35 0.034 10. BD ( 1) C 1- C 6 26. BD*( 1) C 1- C 2 1.70 1.17 0.040 10. BD ( 1) C 1- C 6 29. BD*( 1) C 1- H 14 0.96 1.06 0.029 10. BD ( 1) C 1- C 6 32. BD*( 1) C 2- H 13 1.89 1.06 0.040 10. BD ( 1) C 1- C 6 38. BD*( 1) C 5- C 6 1.86 1.15 0.041 10. BD ( 1) C 1- C 6 39. BD*( 1) C 5- N 8 3.14 1.02 0.051 10. BD ( 1) C 1- C 6 40. BD*( 1) C 6- H 7 1.21 1.05 0.032 10. BD ( 1) C 1- C 6 53. RY ( 1) C 2 0.91 1.85 0.037 10. BD ( 1) C 1- C 6 54. RY ( 2) C 2 0.84 1.29 0.029 10. BD ( 1) C 1- C 6 83. RY ( 1) C 5 1.23 1.64 0.040 10. BD ( 1) C 1- C 6 84. RY ( 2) C 5 0.90 1.80 0.036 10. BD ( 1) C 1- C 6 103. RY ( 1) H 7 0.51 1.16 0.022 11. BD ( 2) C 1- C 6 31. BD*( 2) C 2- C 3 17.01 0.28 0.062 11. BD ( 2) C 1- C 6 36. BD*( 2) C 4- C 5 23.35 0.28 0.072 11. BD ( 2) C 1- C 6 55. RY ( 3) C 2 0.90 0.99 0.027 11. BD ( 2) C 1- C 6 56. RY ( 4) C 2 0.61 2.14 0.032 11. BD ( 2) C 1- C 6 87. RY ( 5) C 5 0.65 2.16 0.033 12. BD ( 1) C 1- H 14 30. BD*( 1) C 2- C 3 3.01 1.07 0.051 12. BD ( 1) C 1- H 14 38. BD*( 1) C 5- C 6 3.39 1.05 0.053 12. BD ( 1) C 1- H 14 53. RY ( 1) C 2 0.92 1.75 0.036 12. BD ( 1) C 1- H 14 93. RY ( 1) C 6 0.83 1.74 0.034 13. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 1.57 1.16 0.038 13. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 14 2.01 1.05 0.041 13. BD ( 1) C 2- C 3 32. BD*( 1) C 2- H 13 1.07 1.06 0.030 13. BD ( 1) C 2- C 3 33. BD*( 1) C 3- C 4 1.67 1.17 0.039 13. BD ( 1) C 2- C 3 34. BD*( 1) C 3- H 12 1.03 1.05 0.029 13. BD ( 1) C 2- C 3 37. BD*( 1) C 4- H 11 1.98 1.04 0.041 13. BD ( 1) C 2- C 3 43. RY ( 1) C 1 0.90 1.85 0.036 13. BD ( 1) C 2- C 3 44. RY ( 2) C 1 0.97 1.30 0.032 13. BD ( 1) C 2- C 3 73. RY ( 1) C 4 0.81 1.83 0.034 13. BD ( 1) C 2- C 3 74. RY ( 2) C 4 1.10 1.35 0.034 14. BD ( 2) C 2- C 3 28. BD*( 2) C 1- C 6 23.38 0.28 0.072 14. BD ( 2) C 2- C 3 36. BD*( 2) C 4- C 5 17.95 0.27 0.063 14. BD ( 2) C 2- C 3 46. RY ( 4) C 1 1.66 0.97 0.036 14. BD ( 2) C 2- C 3 76. RY ( 4) C 4 0.98 1.94 0.039 15. BD ( 1) C 2- H 13 26. BD*( 1) C 1- C 2 0.50 1.07 0.021 15. BD ( 1) C 2- H 13 27. BD*( 1) C 1- C 6 3.05 1.07 0.051 15. BD ( 1) C 2- H 13 30. BD*( 1) C 2- C 3 0.50 1.07 0.021 15. BD ( 1) C 2- H 13 33. BD*( 1) C 3- C 4 3.05 1.07 0.051 15. BD ( 1) C 2- H 13 43. RY ( 1) C 1 0.91 1.75 0.036 15. BD ( 1) C 2- H 13 63. RY ( 1) C 3 0.91 1.75 0.036 16. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 1.70 1.17 0.040 16. BD ( 1) C 3- C 4 32. BD*( 1) C 2- H 13 1.89 1.06 0.040 16. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 12 0.96 1.06 0.028 16. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 1.86 1.15 0.041 16. BD ( 1) C 3- C 4 37. BD*( 1) C 4- H 11 1.21 1.05 0.032 16. BD ( 1) C 3- C 4 39. BD*( 1) C 5- N 8 3.14 1.02 0.051 16. BD ( 1) C 3- C 4 53. RY ( 1) C 2 0.91 1.85 0.037 16. BD ( 1) C 3- C 4 54. RY ( 2) C 2 0.84 1.29 0.029 16. BD ( 1) C 3- C 4 83. RY ( 1) C 5 1.29 1.64 0.041 16. BD ( 1) C 3- C 4 84. RY ( 2) C 5 0.85 1.80 0.035 16. BD ( 1) C 3- C 4 116. RY ( 1) H 11 0.51 1.16 0.022 17. BD ( 1) C 3- H 12 26. BD*( 1) C 1- C 2 3.01 1.07 0.051 17. BD ( 1) C 3- H 12 35. BD*( 1) C 4- C 5 3.39 1.05 0.053 17. BD ( 1) C 3- H 12 53. RY ( 1) C 2 0.92 1.75 0.036 17. BD ( 1) C 3- H 12 73. RY ( 1) C 4 0.83 1.74 0.034 18. BD ( 1) C 4- C 5 33. BD*( 1) C 3- C 4 1.70 1.18 0.040 18. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 12 1.72 1.07 0.038 18. BD ( 1) C 4- C 5 37. BD*( 1) C 4- H 11 0.94 1.05 0.028 18. BD ( 1) C 4- C 5 38. BD*( 1) C 5- C 6 2.24 1.15 0.045 18. BD ( 1) C 4- C 5 39. BD*( 1) C 5- N 8 0.67 1.03 0.023 18. BD ( 1) C 4- C 5 40. BD*( 1) C 6- H 7 1.82 1.05 0.039 18. BD ( 1) C 4- C 5 42. BD*( 1) N 8- H 10 1.49 1.04 0.035 18. BD ( 1) C 4- C 5 63. RY ( 1) C 3 1.17 1.86 0.042 18. BD ( 1) C 4- C 5 64. RY ( 2) C 3 0.87 1.31 0.030 18. BD ( 1) C 4- C 5 93. RY ( 1) C 6 0.82 1.84 0.035 18. BD ( 1) C 4- C 5 105. RY ( 2) N 8 0.64 1.76 0.030 19. BD ( 2) C 4- C 5 28. BD*( 2) C 1- C 6 16.96 0.28 0.062 19. BD ( 2) C 4- C 5 31. BD*( 2) C 2- C 3 24.04 0.28 0.074 19. BD ( 2) C 4- C 5 42. BD*( 1) N 8- H 10 0.65 0.70 0.019 19. BD ( 2) C 4- C 5 66. RY ( 4) C 3 1.87 0.98 0.038 19. BD ( 2) C 4- C 5 76. RY ( 4) C 4 0.54 1.95 0.029 19. BD ( 2) C 4- C 5 96. RY ( 4) C 6 1.08 1.81 0.040 19. BD ( 2) C 4- C 5 104. RY ( 1) N 8 1.55 1.11 0.037 20. BD ( 1) C 4- H 11 30. BD*( 1) C 2- C 3 3.05 1.07 0.051 20. BD ( 1) C 4- H 11 33. BD*( 1) C 3- C 4 0.59 1.08 0.022 20. BD ( 1) C 4- H 11 38. BD*( 1) C 5- C 6 3.49 1.05 0.054 20. BD ( 1) C 4- H 11 39. BD*( 1) C 5- N 8 0.74 0.92 0.023 20. BD ( 1) C 4- H 11 63. RY ( 1) C 3 1.00 1.75 0.037 20. BD ( 1) C 4- H 11 84. RY ( 2) C 5 1.00 1.71 0.037 21. BD ( 1) C 5- C 6 27. BD*( 1) C 1- C 6 1.70 1.18 0.040 21. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 14 1.72 1.07 0.038 21. BD ( 1) C 5- C 6 35. BD*( 1) C 4- C 5 2.24 1.15 0.045 21. BD ( 1) C 5- C 6 37. BD*( 1) C 4- H 11 1.82 1.05 0.039 21. BD ( 1) C 5- C 6 39. BD*( 1) C 5- N 8 0.67 1.03 0.023 21. BD ( 1) C 5- C 6 40. BD*( 1) C 6- H 7 0.94 1.05 0.028 21. BD ( 1) C 5- C 6 41. BD*( 1) N 8- H 9 1.49 1.04 0.035 21. BD ( 1) C 5- C 6 43. RY ( 1) C 1 1.17 1.86 0.042 21. BD ( 1) C 5- C 6 44. RY ( 2) C 1 0.87 1.31 0.030 21. BD ( 1) C 5- C 6 73. RY ( 1) C 4 0.82 1.84 0.035 21. BD ( 1) C 5- C 6 105. RY ( 2) N 8 0.64 1.76 0.030 22. BD ( 1) C 5- N 8 27. BD*( 1) C 1- C 6 1.16 1.28 0.034 22. BD ( 1) C 5- N 8 33. BD*( 1) C 3- C 4 1.16 1.28 0.034 22. BD ( 1) C 5- N 8 35. BD*( 1) C 4- C 5 0.91 1.26 0.030 22. BD ( 1) C 5- N 8 38. BD*( 1) C 5- C 6 0.91 1.26 0.030 22. BD ( 1) C 5- N 8 73. RY ( 1) C 4 0.59 1.94 0.030 22. BD ( 1) C 5- N 8 93. RY ( 1) C 6 0.59 1.94 0.030 23. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 3.05 1.07 0.051 23. BD ( 1) C 6- H 7 27. BD*( 1) C 1- C 6 0.59 1.08 0.022 23. BD ( 1) C 6- H 7 35. BD*( 1) C 4- C 5 3.49 1.05 0.054 23. BD ( 1) C 6- H 7 39. BD*( 1) C 5- N 8 0.74 0.92 0.023 23. BD ( 1) C 6- H 7 43. RY ( 1) C 1 1.00 1.75 0.037 23. BD ( 1) C 6- H 7 84. RY ( 2) C 5 1.01 1.71 0.037 24. BD ( 1) N 8- H 9 36. BD*( 2) C 4- C 5 0.68 0.64 0.019 24. BD ( 1) N 8- H 9 38. BD*( 1) C 5- C 6 3.58 1.17 0.058 24. BD ( 1) N 8- H 9 83. RY ( 1) C 5 0.97 1.66 0.036 25. BD ( 1) N 8- H 10 35. BD*( 1) C 4- C 5 3.58 1.17 0.058 25. BD ( 1) N 8- H 10 36. BD*( 2) C 4- C 5 0.80 0.64 0.020 25. BD ( 1) N 8- H 10 83. RY ( 1) C 5 0.98 1.66 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H7N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18131 2. CR ( 1) C 2 2.00000 -10.17176 3. CR ( 1) C 3 2.00000 -10.18131 4. CR ( 1) C 4 2.00000 -10.17674 5. CR ( 1) C 5 2.00000 -10.22227 6. CR ( 1) C 6 2.00000 -10.17674 7. CR ( 1) N 8 2.00000 -14.33772 8. LP ( 1) N 8 1.85493 -0.27168 36(v),85(v) 9. BD ( 1) C 1- C 2 1.98087 -0.56602 34(v),40(v),27(g),30(g) 94(v),32(g),29(g),64(v) 63(v),93(v) 10. BD ( 1) C 1- C 6 1.97913 -0.57038 39(v),32(v),38(g),26(g) 83(v),40(g),29(g),53(v) 84(v),54(v),103(v) 11. BD ( 2) C 1- C 6 1.70970 -0.23287 36(v),31(v),55(v),87(v) 56(v) 12. BD ( 1) C 1- H 14 1.98288 -0.47226 38(v),30(v),53(v),93(v) 13. BD ( 1) C 2- C 3 1.98087 -0.56602 29(v),37(v),33(g),26(g) 74(v),32(g),34(g),44(v) 43(v),73(v) 14. BD ( 2) C 2- C 3 1.67705 -0.22798 28(v),36(v),46(v),76(v) 15. BD ( 1) C 2- H 13 1.98350 -0.46928 27(v),33(v),43(v),63(v) 26(g),30(g) 16. BD ( 1) C 3- C 4 1.97913 -0.57038 39(v),32(v),35(g),30(g) 83(v),37(g),34(g),53(v) 84(v),54(v),116(v) 17. BD ( 1) C 3- H 12 1.98288 -0.47226 35(v),26(v),53(v),73(v) 18. BD ( 1) C 4- C 5 1.97539 -0.57764 38(g),40(v),34(v),33(g) 42(v),63(v),37(g),64(v) 93(v),39(g),105(v) 19. BD ( 2) C 4- C 5 1.63695 -0.23308 31(v),28(v),66(v),104(v) 96(v),42(v),76(g) 20. BD ( 1) C 4- H 11 1.98191 -0.47511 38(v),30(v),84(v),63(v) 39(v),33(g) 21. BD ( 1) C 5- C 6 1.97538 -0.57764 35(g),37(v),29(v),27(g) 41(v),43(v),40(g),44(v) 73(v),39(g),105(v) 22. BD ( 1) C 5- N 8 1.99224 -0.67915 33(v),27(v),35(g),38(g) 73(v),93(v) 23. BD ( 1) C 6- H 7 1.98192 -0.47512 35(v),26(v),84(v),43(v) 39(v),27(g) 24. BD ( 1) N 8- H 9 1.98842 -0.59305 38(v),83(v),36(v) 25. BD ( 1) N 8- H 10 1.98842 -0.59305 35(v),83(v),36(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.01443 0.59869 27. BD*( 1) C 1- C 6 0.01257 0.60207 28. BD*( 2) C 1- C 6 0.34901 0.04940 29. BD*( 1) C 1- H 14 0.01182 0.48784 30. BD*( 1) C 2- C 3 0.01443 0.59869 31. BD*( 2) C 2- C 3 0.36060 0.05141 32. BD*( 1) C 2- H 13 0.01199 0.49267 33. BD*( 1) C 3- C 4 0.01257 0.60207 34. BD*( 1) C 3- H 12 0.01182 0.48784 35. BD*( 1) C 4- C 5 0.02186 0.57692 36. BD*( 2) C 4- C 5 0.40415 0.04557 37. BD*( 1) C 4- H 11 0.01232 0.47576 38. BD*( 1) C 5- C 6 0.02184 0.57694 39. BD*( 1) C 5- N 8 0.01730 0.44839 40. BD*( 1) C 6- H 7 0.01232 0.47575 41. BD*( 1) N 8- H 9 0.00753 0.46549 42. BD*( 1) N 8- H 10 0.00753 0.46549 43. RY ( 1) C 1 0.00469 1.27930 44. RY ( 2) C 1 0.00246 0.72942 45. RY ( 3) C 1 0.00083 1.96018 46. RY ( 4) C 1 0.00034 0.73795 47. RY ( 5) C 1 0.00014 1.16007 48. RY ( 6) C 1 0.00011 2.23250 49. RY ( 7) C 1 0.00004 4.22396 50. RY ( 8) C 1 0.00001 1.86880 51. RY ( 9) C 1 0.00000 1.97662 52. RY (10) C 1 0.00000 2.37728 53. RY ( 1) C 2 0.00444 1.28214 54. RY ( 2) C 2 0.00221 0.72203 55. RY ( 3) C 2 0.00076 0.75634 56. RY ( 4) C 2 0.00056 1.90552 57. RY ( 5) C 2 0.00011 2.37263 58. RY ( 6) C 2 0.00008 1.00260 59. RY ( 7) C 2 0.00004 4.23250 60. RY ( 8) C 2 0.00000 2.18697 61. RY ( 9) C 2 0.00000 1.94355 62. RY (10) C 2 0.00000 2.16872 63. RY ( 1) C 3 0.00469 1.27930 64. RY ( 2) C 3 0.00246 0.72941 65. RY ( 3) C 3 0.00084 1.95429 66. RY ( 4) C 3 0.00034 0.74476 67. RY ( 5) C 3 0.00014 1.15983 68. RY ( 6) C 3 0.00011 2.23273 69. RY ( 7) C 3 0.00004 4.22397 70. RY ( 8) C 3 0.00001 1.86745 71. RY ( 9) C 3 0.00000 1.97707 72. RY (10) C 3 0.00000 2.37728 73. RY ( 1) C 4 0.00420 1.26386 74. RY ( 2) C 4 0.00219 0.78328 75. RY ( 3) C 4 0.00061 0.90666 76. RY ( 4) C 4 0.00054 1.71378 77. RY ( 5) C 4 0.00016 1.11803 78. RY ( 6) C 4 0.00008 2.47904 79. RY ( 7) C 4 0.00003 3.92423 80. RY ( 8) C 4 0.00002 1.88204 81. RY ( 9) C 4 0.00001 2.20327 82. RY (10) C 4 0.00000 2.35251 83. RY ( 1) C 5 0.00422 1.06973 84. RY ( 2) C 5 0.00403 1.23204 85. RY ( 3) C 5 0.00180 1.86754 86. RY ( 4) C 5 0.00086 1.13316 87. RY ( 5) C 5 0.00074 1.92966 88. RY ( 6) C 5 0.00026 2.34223 89. RY ( 7) C 5 0.00016 1.14861 90. RY ( 8) C 5 0.00008 2.75028 91. RY ( 9) C 5 0.00004 3.16014 92. RY (10) C 5 0.00000 2.33068 93. RY ( 1) C 6 0.00420 1.26388 94. RY ( 2) C 6 0.00219 0.78341 95. RY ( 3) C 6 0.00062 1.03958 96. RY ( 4) C 6 0.00052 1.58023 97. RY ( 5) C 6 0.00016 1.11873 98. RY ( 6) C 6 0.00008 2.47918 99. RY ( 7) C 6 0.00003 3.92344 100. RY ( 8) C 6 0.00002 1.88241 101. RY ( 9) C 6 0.00001 2.20328 102. RY (10) C 6 0.00000 2.35250 103. RY ( 1) H 7 0.00106 0.59219 104. RY ( 1) N 8 0.00185 0.87653 105. RY ( 2) N 8 0.00169 1.18145 106. RY ( 3) N 8 0.00010 1.04642 107. RY ( 4) N 8 0.00002 2.15915 108. RY ( 5) N 8 0.00001 1.88054 109. RY ( 6) N 8 0.00001 1.94145 110. RY ( 7) N 8 0.00001 1.63576 111. RY ( 8) N 8 0.00000 2.21972 112. RY ( 9) N 8 0.00000 2.08660 113. RY (10) N 8 0.00000 3.33946 114. RY ( 1) H 9 0.00138 0.60943 115. RY ( 1) H 10 0.00138 0.60943 116. RY ( 1) H 11 0.00106 0.59219 117. RY ( 1) H 12 0.00085 0.58590 118. RY ( 1) H 13 0.00079 0.58684 119. RY ( 1) H 14 0.00085 0.58590 ------------------------------- Total Lewis 48.63156 ( 97.2631%) Valence non-Lewis 1.30408 ( 2.6082%) Rydberg non-Lewis 0.06437 ( 0.1287%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 8 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2227436 words of 99945162 available 41 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 41 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.07 kcal/mol for reference 3 Delocalization list threshold set to 1.02 kcal/mol for reference 4 Delocalization list threshold set to 1.02 kcal/mol for reference 5 Reference 1: rho*=1.36844, f(w)=0.97990 converged after 112 iterations Reference 2: rho*=1.36844, f(w)=0.97990 converged after 112 iterations Reference 3: rho*=1.84566, f(w)=0.82186 converged after 28 iterations Warning: reference structure has lower weight than 6 of the secondaries Reference 4: rho*=1.85732, f(w)=0.98346 did not converge after 200 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 5: rho*=1.85732, f(w)=0.98350 did not converge after 200 iterations Warning: reference structure has lower weight than 4 of the secondaries Multi-ref( 5): D(W)=0.04214, F(W)=0.01713 converged after 226 iterations 3 reference structures have low weight (<35.0% of 18.9%); discarded Multi-ref( 2): D(W)=0.04287, F(W)=0.00000 converged after 1 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.36844 0.08014 0.97990 0.98715 0.98715 2 0.50000 1.36844 0.08014 0.97990 0.98715 0.98715 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 2 0 0 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. N 0 0 0 0 1 0 0 1 1 1 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 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* 33.10 2* 33.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 5.43 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 4 3.72 ( C 4- C 5), C 5- N 8, C 4, ( N 8) 5 3.72 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- N 8, C 6, ( N 8) 6 2.89 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 7 2.89 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 8 2.05 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 9 2.05 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 10 0.29 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 11 0.29 ( C 1- C 2), C 2- C 3, ( C 3- H 12), C 1 12 0.29 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 14), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 13 0.29 ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, C 1 14 0.28 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 15 0.28 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 16 0.28 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 6 17 0.28 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 18 0.26 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 19 0.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 20 0.24 ( C 5- C 6), C 5- N 8, ( N 8- H 9), H 9 21 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- N 8, ( N 8- H 10), H 10 22 0.24 ( C 1- C 6), C 5- C 6, ( C 5- N 8), N 8 23 0.24 ( C 3- C 4), C 4- C 5, ( C 5- N 8), N 8 24 0.24 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 25 0.24 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- N 8), N 8 26 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5- N 8), N 8 27 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), H 7 28 0.24 ( C 4- C 5), C 5- N 8, ( N 8- H 10), H 10 29 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- N 8, ( N 8- H 9), H 9 30 0.23 ( C 4- C 5), C 5- N 8, ( N 8- H 10), C 4 31 0.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- N 8, ( N 8- H 9), C 6 32 0.23 ( C 5- C 6), C 5- N 8, ( N 8- H 9), C 6 33 0.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- N 8, ( N 8- H 10), C 4 34 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 13), C 6 35 0.18 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 4 36 0.18 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 13), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 37 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 13), ( C 4- C 5), C 5- C 6, C 4 38 0.15 ( C 1- C 2), C 2- C 3, ( C 3- H 12), H 12 39 0.15 C 1- C 2, ( C 1- H 14), ( C 2- C 3), H 14 40 0.15 ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, H 12 41 0.15 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 14), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, H 14 42 0.14 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 43 0.14 ( C 1- C 2), ( C 1- H 14), C 1, H 14 44 0.14 ( C 2- C 3), ( C 3- H 12), C 3, H 12 45 0.14 ( C 1- C 6), ( C 1- H 14), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 1, H 14 46 0.14 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, C 3, H 12 47 0.14 C 1- C 2, ( C 1- C 6), ( C 2- H 13), H 13 48 0.14 C 2- C 3, ( C 2- H 13), ( C 3- C 4), H 13 49 0.14 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 13), C 3- C 4, ( C 4- C 5), C 5- C 6, H 13 50 0.14 C 1- C 2, ( C 1- C 6), ( C 2- H 13), ( C 4- C 5), C 5- C 6, H 13 51 0.12 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 52 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, C 2 53 0.12 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 54 0.12 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 55-102 1.82 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0330 1.4704 0.0000 0.0000 0.0000 1.4668 0.0000 0.0000 0.0000 c --- 1.4007 0.0000 0.0000 0.0000 1.4044 0.0000 0.0000 0.0000 i --- 0.0697 0.0000 0.0000 0.0000 0.0625 0.0000 0.0000 0.0000 2. C t 1.4704 0.0606 1.4704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4007 --- 1.4007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0697 --- 0.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4704 0.0330 1.4668 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4007 --- 1.4044 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0697 --- 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4668 0.0839 1.4284 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4044 --- 1.3378 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0625 --- 0.0906 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4284 0.0054 1.4284 0.0000 1.0806 0.0000 c 0.0000 0.0000 0.0000 1.3378 --- 1.3378 0.0000 0.8016 0.0000 i 0.0000 0.0000 0.0000 0.0906 --- 0.0906 0.0000 0.2790 0.0000 6. C t 1.4668 0.0000 0.0000 0.0000 1.4284 0.0839 0.9852 0.0000 0.0000 c 1.4044 0.0000 0.0000 0.0000 1.3378 --- 0.7576 0.0000 0.0000 i 0.0625 0.0000 0.0000 0.0000 0.0906 --- 0.2275 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9852 0.0070 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7576 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2275 --- 0.0000 0.0000 8. N t 0.0000 0.0000 0.0000 0.0000 1.0806 0.0000 0.0000 0.9353 0.9906 c 0.0000 0.0000 0.0000 0.0000 0.8016 0.0000 0.0000 --- 0.5957 i 0.0000 0.0000 0.0000 0.0000 0.2790 0.0000 0.0000 --- 0.3949 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9906 0.0048 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5957 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3949 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9906 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5957 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3949 0.0000 11. H t 0.0000 0.0000 0.0000 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2275 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2338 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 0.0000 0.0000 0.9858 c 0.0000 0.0000 0.0000 0.0000 0.7521 i 0.0000 0.0000 0.0000 0.0000 0.2338 2. C t 0.0000 0.0000 0.0000 0.9858 0.0000 c 0.0000 0.0000 0.0000 0.7523 0.0000 i 0.0000 0.0000 0.0000 0.2336 0.0000 3. C t 0.0000 0.0000 0.9858 0.0000 0.0000 c 0.0000 0.0000 0.7521 0.0000 0.0000 i 0.0000 0.0000 0.2338 0.0000 0.0000 4. C t 0.0000 0.9852 0.0000 0.0000 0.0000 c 0.0000 0.7576 0.0000 0.0000 0.0000 i 0.0000 0.2275 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. 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 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. N t 0.9906 0.0000 0.0000 0.0000 0.0000 c 0.5957 0.0000 0.0000 0.0000 0.0000 i 0.3949 0.0000 0.0000 0.0000 0.0000 9. 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 10. H t 0.0048 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. H t 0.0000 0.0070 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 0.0068 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 0.0068 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 0.0068 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 3.9231 3.5571 0.3660 2. C 3.9267 3.5536 0.3730 3. C 3.9231 3.5571 0.3660 4. C 3.8804 3.4998 0.3806 5. C 3.9373 3.4772 0.4602 6. C 3.8804 3.4998 0.3806 7. H 0.9852 0.7576 0.2275 8. N 3.0618 1.9930 1.0688 9. H 0.9906 0.5957 0.3949 10. H 0.9906 0.5957 0.3949 11. H 0.9852 0.7576 0.2275 12. H 0.9858 0.7521 0.2338 13. H 0.9858 0.7523 0.2336 14. H 0.9858 0.7521 0.2338 $NRTSTR STR ! Wgt = 33.10% LONE 8 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 33.10% LONE 8 1 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END $END Maximum scratch memory used by NBO was 2523355 words (19.25 MB) Maximum scratch memory used by G09NBO was 80226 words (0.61 MB) Read Unf file /scratch/webmo-13362/200961/Gau-3380.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H7N aniline Cs NAtoms= 14 NBasis= 119 NBsUse= 119 ICharg= 0 Multip= 1 NE= 50 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= -287.601760486 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H7N1\BESSELMAN\24-Jan-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C6H7N aniline Cs\\0,1\C\C,1,1.396498672\C,2,1.396498672,1,118.8856344\ C,3,1.393089891,2,120.7939105,1,-0.04847568,0\C,4,1.405326926,3,120.46 81611,2,0.05870285,0\C,1,1.393089891,2,120.7939105,3,0.04847568,0\H,6, 1.088154933,1,120.1187631,2,-179.7342813,0\N,5,1.400026766,6,120.67511 58,1,-177.1445817,0\H,8,1.012782548,5,114.650583,6,-156.5471827,0\H,8, 1.012782548,5,114.650583,6,-26.29991947,0\H,4,1.088154933,5,119.412289 7,6,-179.7445568,0\H,3,1.087301491,2,120.0372164,1,-179.8892157,0\H,2, 1.085991588,1,120.5571664,6,-179.8861076,0\H,1,1.087301491,2,120.03721 64,3,179.8892157,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-287.601760 5\RMSD=3.959e-09\Dipole=0.4265955,-0.4580988,-0.2518577\Quadrupole=2.8 08819,-4.9206739,2.1118549,-2.284395,-0.6316484,1.3486842\PG=CS [SG(C2 H1N1),X(C4H6)]\\@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 1 minutes 20.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 08:40:50 2018.