Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359178/Gau-16202.inp" -scrdir="/scratch/webmo-13362/359178/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16203. 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 6-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------------------- cis-2-butene (C4H8) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50039 B2 1.3431 B3 1.50037 B4 1.09123 B5 1.09544 B6 1.09548 B7 1.08963 B8 1.08965 B9 1.09546 B10 1.09547 B11 1.09122 A1 127.66034 A2 127.64806 A3 112.62555 A4 110.64694 A5 110.63818 A6 117.24495 A7 115.09495 A8 110.64495 A9 110.63472 A10 112.63528 D1 -0.03002 D2 0.03465 D3 120.86876 D4 -120.79382 D5 179.99288 D6 179.9857 D7 120.90588 D8 -120.76579 D9 0.06524 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 1.500386 3 6 0 1.063261 0.000000 2.320992 4 6 0 2.514571 -0.000622 1.940475 5 1 0 2.665196 -0.000510 0.859690 6 1 0 3.021875 0.879261 2.350895 7 1 0 3.020891 -0.881256 2.350593 8 1 0 0.866273 0.000120 3.392670 9 1 0 -0.986791 0.000246 1.962526 10 1 0 -0.526526 -0.879556 -0.386231 11 1 0 -0.524418 0.880914 -0.386055 12 1 0 1.007169 -0.001147 -0.419972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500386 0.000000 3 C 2.552945 1.343100 0.000000 4 C 3.176242 2.552792 1.500366 0.000000 5 H 2.800417 2.741124 2.168317 1.091230 0.000000 6 H 3.928299 3.260091 2.147129 1.095444 1.767741 7 H 3.927809 3.259639 2.147045 1.095478 1.767774 8 H 3.501519 2.081146 1.089632 2.196760 3.106784 9 H 2.196649 1.089647 2.081156 3.501432 3.814873 10 H 1.095456 2.147131 3.260383 3.928659 3.537249 11 H 1.095474 2.147017 3.259576 3.927506 3.535876 12 H 1.091223 2.168448 2.741538 2.800709 2.094418 6 7 8 9 10 6 H 0.000000 7 H 1.760517 0.000000 8 H 2.550451 2.550514 0.000000 9 H 4.122244 4.121790 2.340760 0.000000 10 H 4.814192 4.480444 4.122355 2.550011 0.000000 11 H 4.479630 4.812868 4.121720 2.550529 1.760472 12 H 3.537211 3.536340 3.815244 3.106795 1.767756 11 12 11 H 0.000000 12 H 1.767750 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588147 -0.522878 0.000016 2 6 0 0.671485 0.664930 -0.000109 3 6 0 -0.671615 0.664978 0.000136 4 6 0 -1.588095 -0.522945 -0.000027 5 1 0 -1.047033 -1.470592 0.000220 6 1 0 -2.240297 -0.507749 0.879972 7 1 0 -2.239655 -0.507821 -0.880545 8 1 0 -1.170409 1.633741 0.000109 9 1 0 1.170351 1.633673 -0.000192 10 1 0 2.240789 -0.507180 -0.879663 11 1 0 2.239333 -0.507894 0.880808 12 1 0 1.047385 -1.470688 -0.000799 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2893548 5.0701444 4.0607251 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 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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 **** There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3466139143 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.34D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=5181842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -156.106776064 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0016 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully in-core method, ICMem= 15354116. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105643731D-01 E2= -0.6053419133D-01 alpha-beta T2 = 0.1377177572D+00 E2= -0.3956288557D+00 beta-beta T2 = 0.2105643731D-01 E2= -0.6053419133D-01 ANorm= 0.1086200088D+01 E2 = -0.5166972383D+00 EUMP2 = -0.15662347330216D+03 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22478 -11.22321 -11.21801 -11.21800 -1.07136 Alpha occ. eigenvalues -- -0.97602 -0.88928 -0.71763 -0.64777 -0.57013 Alpha occ. eigenvalues -- -0.56624 -0.55137 -0.53335 -0.50887 -0.46958 Alpha occ. eigenvalues -- -0.33637 Alpha virt. eigenvalues -- 0.19495 0.24333 0.26538 0.28784 0.31640 Alpha virt. eigenvalues -- 0.32469 0.34180 0.34507 0.38331 0.39804 Alpha virt. eigenvalues -- 0.48568 0.64845 0.69503 0.70837 0.72969 Alpha virt. eigenvalues -- 0.83880 0.84661 0.85258 0.86576 0.90124 Alpha virt. eigenvalues -- 0.93929 0.97276 1.02694 1.08248 1.13607 Alpha virt. eigenvalues -- 1.15457 1.16858 1.17179 1.19440 1.20113 Alpha virt. eigenvalues -- 1.23605 1.27642 1.37519 1.48398 1.50240 Alpha virt. eigenvalues -- 1.63501 1.73855 1.81543 1.84741 2.05049 Alpha virt. eigenvalues -- 2.09058 2.16972 2.26552 2.32392 2.36111 Alpha virt. eigenvalues -- 2.39006 2.43153 2.61561 2.62603 2.66323 Alpha virt. eigenvalues -- 2.75222 2.84172 2.84621 2.85371 3.17778 Alpha virt. eigenvalues -- 3.35749 4.52293 4.64204 4.72638 4.91551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.22478 -11.22321 -11.21801 -11.21800 -1.07136 1 1 C 1S 0.03351 -0.04586 0.97678 0.18485 -0.08397 2 2S 0.00102 -0.00145 0.02797 0.00522 0.15543 3 2PX 0.00012 -0.00003 -0.00005 0.00004 -0.03636 4 2PY -0.00009 0.00001 0.00010 0.00003 0.03629 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00117 -0.00206 -0.01574 -0.00202 0.13169 7 3PX -0.00084 0.00138 0.00059 -0.00011 -0.00633 8 3PY 0.00056 -0.00052 -0.00068 -0.00011 0.00473 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00021 0.00026 -0.00178 -0.00043 0.00559 11 4YY -0.00039 0.00047 -0.00174 -0.00037 0.00660 12 4ZZ -0.00014 0.00010 -0.00180 -0.00041 0.00074 13 4XY 0.00017 -0.00019 -0.00002 0.00001 -0.00484 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 0.70374 -0.70207 -0.05707 -0.00184 -0.13195 17 2S 0.01911 -0.01963 -0.00143 -0.00013 0.25076 18 2PX 0.00022 0.00010 0.00000 0.00005 -0.05552 19 2PY -0.00008 0.00016 0.00007 0.00010 -0.02844 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 21 3S -0.00569 0.01299 0.00406 0.00058 0.17721 22 3PX -0.00083 -0.00223 0.00151 -0.00020 -0.00170 23 3PY 0.00021 -0.00172 -0.00209 0.00001 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00123 0.00075 -0.00026 0.00004 0.01328 26 4YY -0.00153 0.00111 -0.00025 -0.00005 0.00458 27 4ZZ -0.00170 0.00153 0.00000 -0.00010 -0.01062 28 4XY -0.00002 0.00011 0.00025 -0.00001 -0.00151 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 0.70230 0.70352 0.01910 -0.05377 -0.13196 32 2S 0.01907 0.01967 0.00040 -0.00137 0.25077 33 2PX -0.00022 0.00010 -0.00004 -0.00002 0.05552 34 2PY -0.00008 -0.00016 0.00007 0.00010 -0.02845 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S -0.00566 -0.01300 -0.00094 0.00399 0.17721 37 3PX 0.00083 -0.00223 0.00074 -0.00134 0.00170 38 3PY 0.00021 0.00172 0.00077 -0.00194 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00123 -0.00075 0.00013 -0.00022 0.01327 41 4YY -0.00153 -0.00111 0.00005 -0.00025 0.00459 42 4ZZ -0.00170 -0.00154 -0.00009 -0.00004 -0.01062 43 4XY 0.00002 0.00011 0.00010 -0.00023 0.00151 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 0.03341 0.04589 -0.18393 0.97696 -0.08398 47 2S 0.00102 0.00145 -0.00534 0.02795 0.15545 48 2PX -0.00012 -0.00003 -0.00006 0.00003 0.03636 49 2PY -0.00009 -0.00001 0.00000 0.00011 0.03630 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00116 0.00206 0.00386 -0.01539 0.13170 52 3PX 0.00084 0.00138 0.00032 -0.00050 0.00634 53 3PY 0.00056 0.00052 0.00014 -0.00068 0.00473 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00021 -0.00026 0.00025 -0.00181 0.00559 56 4YY -0.00039 -0.00047 0.00029 -0.00175 0.00660 57 4ZZ -0.00014 -0.00010 0.00027 -0.00183 0.00074 58 4XY -0.00017 -0.00019 -0.00002 0.00001 0.00484 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 H 1S -0.00008 -0.00008 -0.00005 0.00011 0.04801 62 2S -0.00004 -0.00034 -0.00096 0.00263 0.00973 63 6 H 1S -0.00007 -0.00011 -0.00005 0.00016 0.04351 64 2S 0.00038 0.00043 -0.00050 0.00251 0.00600 65 7 H 1S -0.00007 -0.00011 -0.00005 0.00016 0.04352 66 2S 0.00038 0.00043 -0.00050 0.00251 0.00600 67 8 H 1S -0.00010 -0.00012 0.00000 -0.00008 0.06363 68 2S 0.00138 0.00095 0.00014 0.00017 0.00868 69 9 H 1S -0.00010 0.00012 -0.00007 -0.00003 0.06363 70 2S 0.00138 -0.00095 0.00011 0.00019 0.00868 71 10 H 1S -0.00007 0.00011 0.00017 0.00001 0.04351 72 2S 0.00038 -0.00043 0.00252 0.00044 0.00600 73 11 H 1S -0.00007 0.00011 0.00017 0.00001 0.04351 74 2S 0.00038 -0.00043 0.00252 0.00045 0.00600 75 12 H 1S -0.00008 0.00008 0.00012 0.00000 0.04800 76 2S -0.00004 0.00034 0.00280 0.00006 0.00973 6 7 8 9 10 O O O O O Eigenvalues -- -0.97602 -0.88928 -0.71763 -0.64777 -0.57013 1 1 C 1S -0.12991 -0.10558 0.04389 -0.00647 0.00000 2 2S 0.24150 0.19732 -0.08081 0.01067 0.00001 3 2PX -0.00604 0.03890 -0.07364 0.16964 -0.00013 4 2PY 0.02412 -0.04586 0.15907 0.08650 0.00022 5 2PZ 0.00000 0.00001 -0.00002 0.00000 0.28982 6 3S 0.23795 0.21623 -0.11061 0.02056 -0.00002 7 3PX 0.00117 0.01410 -0.03361 0.08044 -0.00005 8 3PY 0.00064 -0.01084 0.05876 0.04220 0.00010 9 3PZ 0.00000 0.00001 -0.00001 0.00000 0.15186 10 4XX 0.00533 0.00307 -0.00238 -0.00401 -0.00003 11 4YY 0.00658 0.00142 0.00468 -0.00716 -0.00001 12 4ZZ 0.00555 0.00838 -0.00796 0.01162 0.00004 13 4XY -0.00078 0.00767 -0.01417 -0.00289 -0.00003 14 4XZ 0.00000 0.00000 0.00000 -0.00002 0.02101 15 4YZ 0.00000 0.00000 -0.00001 -0.00002 0.00386 16 2 C 1S -0.06251 0.08295 -0.09885 0.00680 -0.00001 17 2S 0.12089 -0.15822 0.19597 -0.01697 0.00001 18 2PX 0.08899 0.13946 0.13609 0.19907 0.00012 19 2PY -0.04685 -0.09216 0.06813 0.19249 -0.00019 20 2PZ 0.00001 -0.00001 -0.00001 -0.00003 0.12517 21 3S 0.08068 -0.14832 0.19604 0.00468 0.00007 22 3PX 0.02633 0.02025 0.06757 0.06869 0.00002 23 3PY -0.00270 -0.02324 0.04450 0.07535 -0.00011 24 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.06631 25 4XX 0.00180 -0.00929 -0.00146 -0.00350 -0.00001 26 4YY 0.01136 0.00417 0.01539 0.01182 0.00000 27 4ZZ -0.00582 0.00575 -0.00784 -0.00071 0.00000 28 4XY -0.00756 -0.00812 0.01003 0.00347 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00252 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00518 31 3 C 1S 0.06251 0.08294 0.09885 0.00680 -0.00001 32 2S -0.12089 -0.15821 -0.19597 -0.01696 0.00003 33 2PX 0.08896 -0.13947 0.13609 -0.19906 -0.00009 34 2PY 0.04686 -0.09217 -0.06816 0.19251 -0.00012 35 2PZ 0.00001 0.00002 0.00000 0.00002 0.12518 36 3S -0.08068 -0.14831 -0.19604 0.00470 -0.00001 37 3PX 0.02633 -0.02025 0.06757 -0.06868 -0.00005 38 3PY 0.00270 -0.02324 -0.04451 0.07535 -0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.06631 40 4XX -0.00180 -0.00929 0.00146 -0.00350 0.00001 41 4YY -0.01136 0.00417 -0.01539 0.01182 0.00000 42 4ZZ 0.00582 0.00575 0.00784 -0.00071 0.00000 43 4XY -0.00756 0.00812 0.01003 -0.00346 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00252 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00519 46 4 C 1S 0.12989 -0.10559 -0.04388 -0.00648 0.00000 47 2S -0.24146 0.19735 0.08080 0.01069 0.00001 48 2PX -0.00605 -0.03889 -0.07360 -0.16969 -0.00005 49 2PY -0.02412 -0.04586 -0.15905 0.08644 0.00015 50 2PZ 0.00000 0.00000 -0.00001 0.00001 0.28992 51 3S -0.23792 0.21625 0.11060 0.02058 0.00001 52 3PX 0.00116 -0.01409 -0.03359 -0.08046 -0.00002 53 3PY -0.00064 -0.01084 -0.05875 0.04217 0.00008 54 3PZ 0.00000 0.00000 -0.00001 0.00001 0.15191 55 4XX -0.00533 0.00308 0.00239 -0.00402 0.00002 56 4YY -0.00658 0.00142 -0.00469 -0.00716 0.00000 57 4ZZ -0.00555 0.00838 0.00796 0.01162 -0.00002 58 4XY -0.00078 -0.00767 -0.01416 0.00290 0.00001 59 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.02102 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 61 5 H 1S -0.07781 0.08833 0.08989 -0.09329 -0.00006 62 2S -0.01319 0.03379 0.04925 -0.06522 -0.00006 63 6 H 1S -0.08483 0.08546 0.05909 0.06556 0.15054 64 2S -0.01974 0.02811 0.03043 0.04294 0.11870 65 7 H 1S -0.08483 0.08544 0.05908 0.06549 -0.15058 66 2S -0.01974 0.02810 0.03042 0.04289 -0.11874 67 8 H 1S -0.04275 -0.06807 -0.15540 0.14444 -0.00003 68 2S -0.00925 -0.02175 -0.07751 0.10019 -0.00003 69 9 H 1S 0.04276 -0.06807 0.15538 0.14444 -0.00007 70 2S 0.00925 -0.02175 0.07751 0.10019 -0.00006 71 10 H 1S 0.08485 0.08544 -0.05908 0.06559 -0.15046 72 2S 0.01975 0.02810 -0.03042 0.04296 -0.11865 73 11 H 1S 0.08484 0.08543 -0.05910 0.06542 0.15055 74 2S 0.01974 0.02810 -0.03044 0.04285 0.11872 75 12 H 1S 0.07782 0.08832 -0.08991 -0.09329 -0.00023 76 2S 0.01320 0.03378 -0.04926 -0.06521 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -0.56624 -0.55137 -0.53335 -0.50887 -0.46958 1 1 C 1S -0.00186 0.00000 0.00889 0.00047 0.01684 2 2S 0.00970 -0.00001 -0.01957 0.00165 -0.03772 3 2PX -0.08356 -0.00002 0.30091 -0.22258 0.06454 4 2PY 0.27020 -0.00011 0.10211 -0.05598 -0.25137 5 2PZ -0.00008 0.30777 0.00014 0.00006 0.00007 6 3S -0.00660 0.00002 -0.02548 -0.00963 -0.04109 7 3PX -0.03135 -0.00001 0.16688 -0.13041 0.02165 8 3PY 0.13035 -0.00005 0.07254 -0.03483 -0.14244 9 3PZ -0.00005 0.16284 0.00009 0.00004 0.00004 10 4XX 0.00072 -0.00003 0.00210 -0.00704 -0.00302 11 4YY -0.00026 -0.00002 -0.02192 0.02099 0.00577 12 4ZZ -0.00369 0.00005 0.02038 -0.01676 0.00041 13 4XY -0.01982 -0.00001 -0.00533 0.00695 0.01733 14 4XZ -0.00001 0.02501 -0.00003 0.00004 0.00002 15 4YZ -0.00001 0.00261 -0.00003 0.00002 0.00001 16 2 C 1S -0.01144 0.00000 0.02159 0.01245 0.00114 17 2S 0.02486 -0.00001 -0.04843 -0.02730 -0.00385 18 2PX 0.18414 -0.00012 -0.01456 0.28013 -0.01942 19 2PY -0.22300 0.00009 0.09648 0.06423 0.27111 20 2PZ -0.00007 0.04592 0.00005 -0.00003 -0.00003 21 3S 0.03829 -0.00001 -0.02214 -0.00698 -0.01218 22 3PX 0.06528 -0.00005 -0.03652 0.12151 0.02111 23 3PY -0.09413 0.00004 0.03208 0.03845 0.17047 24 3PZ -0.00004 0.01638 0.00003 -0.00001 -0.00002 25 4XX -0.00106 0.00000 0.00718 -0.01328 -0.00531 26 4YY 0.00198 0.00000 -0.00795 0.02301 0.01006 27 4ZZ -0.00075 0.00000 0.00110 -0.00163 -0.00038 28 4XY -0.00789 0.00000 0.00717 0.00423 0.03029 29 4XZ 0.00001 0.00736 0.00000 0.00001 0.00000 30 4YZ 0.00000 -0.00495 0.00000 0.00000 0.00000 31 3 C 1S -0.01146 0.00002 -0.02158 0.01244 -0.00114 32 2S 0.02490 -0.00003 0.04842 -0.02727 0.00384 33 2PX -0.18417 0.00013 -0.01436 -0.28013 -0.01954 34 2PY -0.22303 0.00014 -0.09641 0.06429 -0.27108 35 2PZ -0.00010 -0.04588 0.00002 0.00003 -0.00002 36 3S 0.03833 -0.00007 0.02208 -0.00697 0.01218 37 3PX -0.06531 0.00004 -0.03643 -0.12153 0.02105 38 3PY -0.09415 0.00007 -0.03205 0.03849 -0.17045 39 3PZ -0.00005 -0.01636 0.00002 0.00001 -0.00001 40 4XX -0.00107 0.00000 -0.00718 -0.01329 0.00531 41 4YY 0.00199 -0.00001 0.00794 0.02301 -0.01005 42 4ZZ -0.00075 0.00000 -0.00110 -0.00163 0.00038 43 4XY 0.00789 -0.00001 0.00716 -0.00423 0.03029 44 4XZ 0.00001 0.00736 0.00000 0.00001 0.00000 45 4YZ 0.00001 0.00495 0.00000 0.00000 0.00000 46 4 C 1S -0.00186 0.00000 -0.00888 0.00047 -0.01684 47 2S 0.00969 -0.00001 0.01956 0.00165 0.03772 48 2PX 0.08362 -0.00012 0.30077 0.22272 0.06456 49 2PY 0.27020 -0.00008 -0.10212 -0.05608 0.25137 50 2PZ -0.00032 -0.30767 0.00000 -0.00001 0.00006 51 3S -0.00661 0.00003 0.02549 -0.00961 0.04107 52 3PX 0.03139 -0.00006 0.16681 0.13050 0.02166 53 3PY 0.13033 -0.00003 -0.07253 -0.03489 0.14243 54 3PZ -0.00017 -0.16279 0.00001 -0.00001 0.00004 55 4XX 0.00071 -0.00001 -0.00209 -0.00704 0.00301 56 4YY -0.00024 -0.00001 0.02190 0.02100 -0.00575 57 4ZZ -0.00370 0.00003 -0.02037 -0.01677 -0.00042 58 4XY 0.01982 0.00000 -0.00535 -0.00697 0.01733 59 4XZ 0.00003 0.02500 0.00002 0.00001 -0.00001 60 4YZ 0.00000 -0.00260 -0.00001 0.00000 0.00001 61 5 H 1S -0.12778 -0.00004 0.16075 0.12530 -0.11533 62 2S -0.10363 -0.00004 0.11715 0.12126 -0.10995 63 6 H 1S -0.02729 -0.16483 -0.11237 -0.09468 -0.00569 64 2S -0.02300 -0.13668 -0.09556 -0.08201 -0.01093 65 7 H 1S -0.02694 0.16501 -0.11223 -0.09457 -0.00575 66 2S -0.02272 0.13683 -0.09545 -0.08192 -0.01099 67 8 H 1S -0.05852 0.00002 -0.02813 0.11883 -0.17589 68 2S -0.04780 0.00001 -0.03299 0.10985 -0.15647 69 9 H 1S -0.05852 0.00001 0.02811 0.11879 0.17595 70 2S -0.04780 0.00000 0.03297 0.10982 0.15654 71 10 H 1S -0.02700 -0.16488 0.11245 -0.09473 0.00560 72 2S -0.02277 -0.13673 0.09563 -0.08205 0.01085 73 11 H 1S -0.02712 0.16506 0.11228 -0.09442 0.00575 74 2S -0.02286 0.13687 0.09549 -0.08179 0.01099 75 12 H 1S -0.12783 -0.00009 -0.16076 0.12516 0.11538 76 2S -0.10367 -0.00007 -0.11717 0.12114 0.11000 16 17 18 19 20 O V V V V Eigenvalues -- -0.33637 0.19495 0.24333 0.26538 0.28784 1 1 C 1S 0.00000 0.00001 -0.09871 -0.02495 0.08857 2 2S 0.00000 -0.00002 0.07988 0.00777 -0.03294 3 2PX -0.00001 -0.00002 0.01654 -0.09168 -0.16351 4 2PY -0.00003 -0.00008 -0.08123 -0.11104 0.00831 5 2PZ -0.10423 -0.02195 -0.00006 0.00004 -0.00014 6 3S -0.00004 -0.00009 1.65619 0.49699 -1.84723 7 3PX -0.00004 -0.00031 0.10630 -0.34272 -0.53178 8 3PY -0.00006 -0.00035 -0.33904 -0.25997 -0.07681 9 3PZ -0.07120 -0.09854 -0.00026 0.00019 -0.00070 10 4XX 0.00002 -0.00002 -0.01346 0.00606 0.00487 11 4YY 0.00001 -0.00001 0.00191 -0.01035 0.00554 12 4ZZ -0.00003 0.00003 -0.00817 0.00035 0.01191 13 4XY 0.00001 -0.00001 -0.00219 -0.00384 0.00056 14 4XZ -0.02073 0.02309 0.00001 -0.00001 0.00000 15 4YZ 0.00851 -0.02028 0.00001 0.00000 0.00000 16 2 C 1S 0.00001 -0.00001 -0.01465 0.05075 -0.00066 17 2S -0.00002 -0.00003 0.04651 -0.05344 -0.01288 18 2PX 0.00007 -0.00001 0.02741 -0.06363 -0.03540 19 2PY 0.00004 -0.00002 0.07416 -0.13207 -0.05183 20 2PZ 0.35714 -0.35358 0.00003 0.00010 0.00003 21 3S -0.00007 0.00022 0.18788 -0.90483 -0.11654 22 3PX 0.00011 0.00002 0.05560 -0.33740 0.20229 23 3PY 0.00003 0.00002 0.29267 -0.33590 -0.36960 24 3PZ 0.30977 -0.68257 0.00017 0.00014 0.00016 25 4XX -0.00001 -0.00002 0.00313 -0.00944 -0.01100 26 4YY 0.00000 0.00000 0.00631 0.01175 0.00070 27 4ZZ 0.00001 0.00001 -0.00299 0.00441 0.00447 28 4XY 0.00000 0.00000 -0.00919 0.01027 -0.00285 29 4XZ -0.02659 -0.02399 0.00000 0.00000 0.00000 30 4YZ 0.00250 0.00009 0.00000 -0.00001 0.00000 31 3 C 1S -0.00001 -0.00001 -0.01465 0.05076 0.00065 32 2S 0.00002 -0.00001 0.04651 -0.05345 0.01290 33 2PX 0.00004 -0.00001 -0.02738 0.06362 -0.03540 34 2PY -0.00002 -0.00002 0.07413 -0.13205 0.05185 35 2PZ 0.35714 0.35357 -0.00002 -0.00010 -0.00003 36 3S 0.00008 0.00025 0.18786 -0.90493 0.11662 37 3PX 0.00009 -0.00004 -0.05546 0.33744 0.20229 38 3PY -0.00002 0.00000 0.29262 -0.33592 0.36969 39 3PZ 0.30977 0.68258 -0.00015 -0.00017 0.00000 40 4XX 0.00001 -0.00001 0.00313 -0.00943 0.01101 41 4YY 0.00000 0.00000 0.00631 0.01175 -0.00070 42 4ZZ -0.00001 0.00001 -0.00299 0.00440 -0.00447 43 4XY 0.00000 0.00000 0.00919 -0.01027 -0.00284 44 4XZ 0.02659 -0.02399 0.00000 0.00001 0.00000 45 4YZ 0.00250 -0.00009 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00001 -0.09870 -0.02496 -0.08859 47 2S 0.00000 -0.00002 0.07987 0.00777 0.03296 48 2PX -0.00001 0.00001 -0.01649 0.09169 -0.16353 49 2PY 0.00003 -0.00009 -0.08125 -0.11099 -0.00834 50 2PZ -0.10423 0.02195 0.00000 0.00001 -0.00012 51 3S 0.00003 -0.00003 1.65592 0.49707 1.84766 52 3PX -0.00002 0.00017 -0.10603 0.34269 -0.53186 53 3PY 0.00005 -0.00029 -0.33903 -0.25974 0.07664 54 3PZ -0.07119 0.09850 0.00004 0.00020 -0.00051 55 4XX -0.00001 -0.00001 -0.01346 0.00606 -0.00487 56 4YY -0.00001 -0.00001 0.00191 -0.01035 -0.00554 57 4ZZ 0.00001 0.00002 -0.00816 0.00035 -0.01192 58 4XY 0.00000 0.00000 0.00218 0.00384 0.00056 59 4XZ 0.02073 0.02308 0.00000 0.00000 -0.00001 60 4YZ 0.00851 0.02029 0.00000 -0.00001 0.00000 61 5 H 1S -0.00004 -0.00004 0.00609 -0.03693 0.00904 62 2S -0.00002 -0.00044 -0.79200 -0.82327 -0.22749 63 6 H 1S -0.08339 -0.07465 -0.00595 0.01240 -0.00360 64 2S -0.10817 -0.29770 -0.71619 0.15404 -1.06790 65 7 H 1S 0.08344 0.07468 -0.00592 0.01239 -0.00366 66 2S 0.10822 0.29816 -0.71606 0.15397 -1.06852 67 8 H 1S -0.00002 -0.00002 0.00431 0.03914 0.02203 68 2S -0.00001 -0.00007 -0.46853 1.11365 -0.28853 69 9 H 1S 0.00002 0.00000 0.00431 0.03913 -0.02204 70 2S 0.00002 -0.00007 -0.46868 1.11360 0.28837 71 10 H 1S 0.08336 -0.07463 -0.00597 0.01244 0.00360 72 2S 0.10813 -0.29752 -0.71659 0.15485 1.06780 73 11 H 1S -0.08347 0.07472 -0.00591 0.01234 0.00365 74 2S -0.10824 0.29843 -0.71611 0.15338 1.06812 75 12 H 1S 0.00010 -0.00011 0.00610 -0.03693 -0.00904 76 2S 0.00009 -0.00077 -0.79204 -0.82337 0.22741 21 22 23 24 25 V V V V V Eigenvalues -- 0.31640 0.32469 0.34180 0.34507 0.38331 1 1 C 1S 0.00006 0.03229 -0.03828 0.00016 -0.05286 2 2S -0.00003 -0.00984 0.05506 -0.00023 0.00863 3 2PX 0.00013 -0.15251 -0.05492 -0.00003 -0.08000 4 2PY 0.00003 -0.10409 0.02486 -0.00035 -0.15396 5 2PZ -0.21171 -0.00014 0.00088 0.25638 -0.00048 6 3S -0.00109 -0.72664 0.33544 -0.00153 1.43657 7 3PX 0.00071 -0.77266 0.05856 -0.00163 -0.81021 8 3PY 0.00032 -0.64956 0.31469 -0.00266 -0.48410 9 3PZ -1.10925 -0.00060 0.00384 1.11320 -0.00189 10 4XX -0.00002 -0.00747 0.00038 0.00000 0.00677 11 4YY 0.00001 0.00599 -0.00500 0.00002 -0.02463 12 4ZZ 0.00002 0.00781 0.00110 0.00000 0.00984 13 4XY -0.00001 -0.00244 0.01236 -0.00006 -0.01353 14 4XZ 0.00887 -0.00003 0.00001 0.00088 -0.00003 15 4YZ 0.00438 0.00002 -0.00003 -0.00902 -0.00002 16 2 C 1S -0.00004 -0.03134 0.09437 -0.00044 -0.01825 17 2S -0.00011 -0.03153 -0.10258 0.00046 0.02875 18 2PX 0.00018 0.11121 -0.07996 0.00045 -0.08709 19 2PY 0.00013 0.09524 -0.10118 0.00050 0.02610 20 2PZ 0.02291 0.00022 -0.00026 -0.06751 0.00007 21 3S 0.00185 0.93184 -1.59229 0.00789 0.48308 22 3PX -0.00016 0.47692 -0.33559 0.00207 -0.68232 23 3PY 0.00034 0.34968 -0.91898 0.00415 0.62367 24 3PZ 0.20236 0.00078 -0.00191 -0.52202 0.00060 25 4XX 0.00000 -0.01500 0.00579 -0.00004 -0.02116 26 4YY -0.00003 -0.00069 -0.00230 0.00003 0.01297 27 4ZZ -0.00001 -0.00107 0.00365 -0.00002 0.00379 28 4XY 0.00001 -0.00076 -0.00552 0.00004 0.00497 29 4XZ 0.00005 0.00001 -0.00001 -0.00404 -0.00001 30 4YZ 0.01715 -0.00001 -0.00002 -0.00893 0.00001 31 3 C 1S 0.00002 -0.03138 -0.09435 0.00033 0.01833 32 2S -0.00002 -0.03148 0.10261 -0.00039 -0.02885 33 2PX 0.00003 -0.11125 -0.07988 0.00014 -0.08693 34 2PY -0.00006 0.09528 0.10116 -0.00029 -0.02579 35 2PZ 0.02288 -0.00027 0.00027 0.06752 -0.00007 36 3S -0.00091 0.93250 1.59165 -0.00492 -0.48500 37 3PX -0.00063 -0.47678 -0.33519 0.00049 -0.68134 38 3PY -0.00005 0.35022 0.91900 -0.00329 -0.62249 39 3PZ 0.20225 -0.00114 0.00206 0.52209 -0.00001 40 4XX -0.00004 -0.01500 -0.00579 0.00002 0.02115 41 4YY 0.00001 -0.00069 0.00231 -0.00001 -0.01297 42 4ZZ 0.00001 -0.00107 -0.00364 0.00001 -0.00379 43 4XY 0.00001 0.00075 -0.00552 0.00001 0.00500 44 4XZ -0.00004 0.00002 -0.00002 -0.00404 0.00002 45 4YZ 0.01715 -0.00002 0.00004 0.00894 0.00001 46 4 C 1S 0.00000 0.03230 0.03825 -0.00010 0.05278 47 2S 0.00002 -0.00989 -0.05505 0.00018 -0.00863 48 2PX 0.00041 0.15248 -0.05496 0.00032 -0.07998 49 2PY -0.00022 -0.10406 -0.02483 0.00002 0.15411 50 2PZ -0.21166 0.00042 -0.00112 -0.25641 -0.00023 51 3S -0.00030 -0.72642 -0.33475 0.00036 -1.43486 52 3PX 0.00194 0.77282 0.05841 0.00044 -0.80923 53 3PY -0.00116 -0.64926 -0.31426 0.00065 0.48536 54 3PZ -1.10910 0.00226 -0.00490 -1.11345 -0.00071 55 4XX 0.00000 -0.00747 -0.00038 -0.00001 -0.00676 56 4YY -0.00001 0.00600 0.00500 -0.00001 0.02460 57 4ZZ 0.00001 0.00780 -0.00111 0.00000 -0.00983 58 4XY 0.00001 0.00244 0.01235 -0.00005 -0.01356 59 4XZ -0.00887 -0.00001 0.00000 0.00087 0.00001 60 4YZ 0.00438 -0.00003 0.00004 0.00903 -0.00002 61 5 H 1S -0.00007 -0.02543 -0.02560 0.00010 0.08632 62 2S -0.00215 -0.79644 0.00479 -0.00020 1.75765 63 6 H 1S 0.03909 0.00790 0.00166 0.00246 -0.05733 64 2S 1.15362 0.80350 0.18105 1.13791 -0.17860 65 7 H 1S -0.03904 0.00795 0.00158 -0.00248 -0.05726 66 2S -1.15109 0.80721 0.17093 -1.13832 -0.17969 67 8 H 1S 0.00003 0.00754 -0.00938 0.00006 -0.05224 68 2S 0.00041 -0.90644 -1.74106 0.00557 0.14991 69 9 H 1S -0.00003 0.00755 0.00938 0.00003 0.05217 70 2S -0.00109 -0.90565 1.74137 -0.00827 -0.15020 71 10 H 1S -0.03907 0.00797 -0.00165 0.00251 0.05743 72 2S -1.15198 0.80583 -0.17258 1.13902 0.17814 73 11 H 1S 0.03907 0.00787 -0.00160 -0.00244 0.05728 74 2S 1.15305 0.80501 -0.18017 -1.13673 0.18042 75 12 H 1S 0.00000 -0.02542 0.02560 -0.00017 -0.08629 76 2S 0.00030 -0.79657 -0.00453 -0.00117 -1.75755 26 27 28 29 30 V V V V V Eigenvalues -- 0.39804 0.48568 0.64845 0.69503 0.70837 1 1 C 1S 0.05456 0.04186 -0.00017 0.00654 -0.00159 2 2S -0.02124 0.06306 0.00905 -0.16433 -0.16187 3 2PX 0.08189 0.01611 -0.02722 0.37569 0.33453 4 2PY -0.13948 -0.01118 -0.22982 0.12490 -0.39945 5 2PZ -0.00004 -0.00002 -0.00094 -0.00013 -0.00011 6 3S -1.12004 -1.48026 -0.62825 0.50290 -0.00866 7 3PX 0.90932 1.30524 -0.22709 -0.41131 -0.45634 8 3PY -1.04574 -1.21002 -1.44394 -0.25025 0.40937 9 3PZ -0.00015 -0.00002 0.00097 0.00034 0.00019 10 4XX 0.00216 0.00925 -0.01976 0.01718 -0.01481 11 4YY 0.01372 0.00089 0.03038 -0.05502 -0.03994 12 4ZZ -0.01140 -0.00407 -0.01563 0.01395 0.00393 13 4XY -0.01578 -0.02686 0.00716 -0.04689 0.04577 14 4XZ 0.00001 0.00000 -0.00006 -0.00013 -0.00003 15 4YZ 0.00001 -0.00001 -0.00007 -0.00007 0.00000 16 2 C 1S -0.05666 -0.07563 0.05136 -0.01455 -0.00861 17 2S 0.05721 0.04624 0.00023 -0.23514 -0.08590 18 2PX 0.10744 0.02631 0.19004 0.33846 -0.20364 19 2PY -0.19400 -0.21818 -0.03359 -0.02848 0.20124 20 2PZ 0.00003 0.00003 -0.00027 -0.00008 -0.00003 21 3S 1.44475 2.13599 -3.22799 0.06812 0.17129 22 3PX 0.71005 -0.28926 3.92363 -0.47840 0.50133 23 3PY -0.84528 -2.21913 -0.55510 0.13169 -0.25993 24 3PZ 0.00035 0.00031 -0.00061 -0.00002 0.00004 25 4XX 0.00896 0.01389 -0.00146 -0.06665 0.00173 26 4YY -0.00118 0.01747 -0.02618 0.00008 -0.05136 27 4ZZ 0.00031 -0.00617 0.00536 0.00324 0.00469 28 4XY 0.02128 -0.02134 0.00496 0.04028 0.08656 29 4XZ 0.00000 0.00000 -0.00003 0.00002 0.00000 30 4YZ 0.00000 0.00001 0.00000 -0.00001 0.00000 31 3 C 1S -0.05663 0.07564 -0.05138 -0.01451 -0.00864 32 2S 0.05715 -0.04626 -0.00028 -0.23510 -0.08591 33 2PX -0.10762 0.02628 0.18977 -0.33868 0.20370 34 2PY -0.19399 0.21821 0.03348 -0.02853 0.20124 35 2PZ -0.00003 0.00002 -0.00032 -0.00010 -0.00011 36 3S 1.44411 -2.13606 3.22853 0.06666 0.17317 37 3PX -0.71129 -0.28923 3.92375 0.47647 -0.49935 38 3PY -0.84613 2.21950 0.55472 0.13116 -0.26002 39 3PZ -0.00036 0.00021 -0.00056 0.00008 0.00001 40 4XX 0.00899 -0.01390 0.00144 -0.06661 0.00174 41 4YY -0.00119 -0.01748 0.02622 0.00007 -0.05134 42 4ZZ 0.00030 0.00617 -0.00536 0.00324 0.00468 43 4XY -0.02128 -0.02136 0.00496 -0.04026 -0.08655 44 4XZ 0.00000 0.00000 0.00003 0.00001 -0.00001 45 4YZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 46 4 C 1S 0.05464 -0.04186 0.00019 0.00654 -0.00159 47 2S -0.02125 -0.06313 -0.00904 -0.16423 -0.16182 48 2PX -0.08198 0.01602 -0.02732 -0.37563 -0.33446 49 2PY -0.13929 0.01117 0.23008 0.12482 -0.39937 50 2PZ 0.00003 0.00002 -0.00076 -0.00008 -0.00010 51 3S -1.12222 1.48079 0.62769 0.50238 -0.00846 52 3PX -0.91028 1.30507 -0.22786 0.41131 0.45616 53 3PY -1.04536 1.21044 1.44327 -0.25126 0.40975 54 3PZ 0.00009 0.00019 0.00113 0.00005 0.00012 55 4XX 0.00214 -0.00923 0.01978 0.01715 -0.01477 56 4YY 0.01376 -0.00091 -0.03039 -0.05497 -0.03998 57 4ZZ -0.01141 0.00406 0.01563 0.01395 0.00396 58 4XY 0.01576 -0.02686 0.00721 0.04692 -0.04574 59 4XZ 0.00000 -0.00001 0.00006 -0.00004 -0.00001 60 4YZ 0.00000 -0.00001 -0.00007 0.00001 -0.00001 61 5 H 1S -0.01474 0.10966 -0.03836 -0.28478 0.07661 62 2S -0.07282 0.09530 1.43711 -0.05352 -0.10633 63 6 H 1S -0.04930 0.04163 0.06556 0.12306 0.08253 64 2S -0.18255 0.24195 -0.14782 -0.10830 -0.02894 65 7 H 1S -0.04931 0.04163 0.06610 0.12280 0.08256 66 2S -0.18198 0.24184 -0.14783 -0.10815 -0.02897 67 8 H 1S 0.04158 0.01890 0.07999 0.12383 0.13904 68 2S 0.19580 -1.14163 0.38284 -0.15803 -0.16364 69 9 H 1S 0.04167 -0.01887 -0.07989 0.12386 0.13901 70 2S 0.19586 1.14135 -0.38282 -0.15799 -0.16408 71 10 H 1S -0.04922 -0.04161 -0.06555 0.12339 0.08257 72 2S -0.18238 -0.24229 0.14783 -0.10841 -0.02886 73 11 H 1S -0.04921 -0.04163 -0.06609 0.12257 0.08239 74 2S -0.18166 -0.24172 0.14767 -0.10821 -0.02892 75 12 H 1S -0.01484 -0.10967 0.03823 -0.28476 0.07672 76 2S -0.07533 -0.09533 -1.43696 -0.05254 -0.10669 31 32 33 34 35 V V V V V Eigenvalues -- 0.72969 0.83880 0.84661 0.85258 0.86576 1 1 C 1S 0.00000 0.01044 0.02128 0.00014 0.00001 2 2S 0.00006 -0.13549 -0.21917 -0.00163 -0.00038 3 2PX -0.00010 0.06882 0.14141 0.00094 0.00089 4 2PY 0.00080 -0.33961 -0.56550 -0.00345 0.00015 5 2PZ -0.44794 0.00012 0.00211 -0.34035 0.47866 6 3S 0.00093 0.28404 0.22273 0.00269 0.00001 7 3PX 0.00016 0.20538 0.30068 0.00178 -0.00125 8 3PY 0.00147 0.57904 1.14497 0.00818 -0.00128 9 3PZ 0.83054 0.00023 -0.00460 0.80964 -1.30915 10 4XX 0.00012 -0.00527 0.02387 0.00023 -0.00027 11 4YY 0.00003 0.04456 -0.00283 0.00005 -0.00008 12 4ZZ -0.00013 -0.03932 -0.04577 -0.00045 0.00027 13 4XY 0.00006 0.00078 0.00841 0.00009 -0.00013 14 4XZ -0.05626 0.00003 0.00031 -0.04488 0.09442 15 4YZ -0.02397 0.00005 0.00012 -0.00614 0.04200 16 2 C 1S -0.00001 -0.04668 -0.09246 -0.00061 -0.00004 17 2S 0.00037 -0.47337 0.14321 0.00066 -0.00073 18 2PX -0.00035 0.26355 -0.23596 -0.00128 -0.00010 19 2PY -0.00009 -0.18495 -0.12885 -0.00104 -0.00039 20 2PZ -0.40062 -0.00074 -0.00407 0.63581 0.12155 21 3S 0.00251 0.45345 1.01485 0.00680 0.00041 22 3PX -0.00411 -0.41352 -1.04512 -0.00811 0.00198 23 3PY 0.00143 0.34863 -0.05863 0.00114 0.00058 24 3PZ 0.15194 0.00046 0.00493 -0.75901 0.40272 25 4XX 0.00009 -0.08371 -0.08985 -0.00065 -0.00010 26 4YY 0.00011 -0.12021 -0.04189 -0.00032 -0.00023 27 4ZZ -0.00002 0.05252 0.06741 0.00050 0.00007 28 4XY -0.00007 -0.00478 0.03198 0.00016 -0.00002 29 4XZ 0.02595 0.00009 0.00039 -0.05413 0.01583 30 4YZ -0.01326 0.00002 0.00022 -0.03457 0.01492 31 3 C 1S 0.00004 -0.04678 0.09242 0.00053 -0.00002 32 2S -0.00007 -0.47329 -0.14347 -0.00141 -0.00048 33 2PX -0.00018 -0.26330 -0.23621 -0.00178 0.00001 34 2PY 0.00008 -0.18496 0.12862 0.00079 -0.00021 35 2PZ -0.40057 -0.00047 -0.00384 0.63605 -0.12092 36 3S -0.00274 0.45548 -1.01500 -0.00614 0.00217 37 3PX -0.00431 0.41539 -1.04446 -0.00731 0.00083 38 3PY -0.00141 0.34829 0.05929 -0.00056 0.00051 39 3PZ 0.15192 0.00084 0.00465 -0.75877 -0.40355 40 4XX -0.00002 -0.08378 0.08978 0.00052 -0.00002 41 4YY -0.00007 -0.12024 0.04182 0.00011 -0.00010 42 4ZZ 0.00000 0.05257 -0.06736 -0.00040 0.00003 43 4XY -0.00001 0.00475 0.03199 0.00019 0.00001 44 4XZ -0.02596 -0.00004 -0.00038 0.05410 0.01589 45 4YZ -0.01326 0.00003 0.00021 -0.03456 -0.01498 46 4 C 1S -0.00001 0.01045 -0.02127 -0.00013 0.00000 47 2S 0.00012 -0.13570 0.21913 0.00136 -0.00022 48 2PX 0.00018 -0.06870 0.14137 0.00081 0.00001 49 2PY -0.00057 -0.34018 0.56519 0.00290 0.00007 50 2PZ -0.44789 0.00044 0.00203 -0.33986 -0.47907 51 3S -0.00116 0.28432 -0.22229 -0.00209 0.00057 52 3PX -0.00013 -0.20631 0.30071 0.00141 -0.00049 53 3PY -0.00171 0.58027 -1.14389 -0.00717 0.00003 54 3PZ 0.83049 -0.00128 -0.00454 0.80838 1.31019 55 4XX -0.00008 -0.00523 -0.02387 -0.00021 -0.00009 56 4YY 0.00004 0.04455 0.00291 0.00006 0.00001 57 4ZZ 0.00005 -0.03937 0.04573 0.00031 0.00003 58 4XY 0.00001 -0.00081 0.00840 0.00005 0.00001 59 4XZ 0.05626 -0.00007 -0.00024 0.04479 0.09449 60 4YZ -0.02396 0.00000 0.00007 -0.00608 -0.04198 61 5 H 1S -0.00004 0.19280 -0.22963 -0.00137 0.00013 62 2S -0.00192 0.11878 -0.47394 -0.00330 -0.00008 63 6 H 1S -0.25997 -0.10395 0.02971 -0.13638 -0.35381 64 2S -0.08334 -0.05440 0.14106 -0.09528 -0.22333 65 7 H 1S 0.25986 -0.10456 0.02843 0.13657 0.35362 66 2S 0.08374 -0.05468 0.13978 0.09697 0.22313 67 8 H 1S -0.00016 -0.40105 0.23391 0.00107 -0.00032 68 2S -0.00015 -0.10814 -0.24947 -0.00143 -0.00022 69 9 H 1S 0.00009 -0.40085 -0.23427 -0.00183 -0.00052 70 2S 0.00030 -0.10855 0.24927 0.00127 -0.00043 71 10 H 1S 0.25982 -0.10407 -0.02991 0.13648 -0.35339 72 2S 0.08334 -0.05425 -0.14119 0.09535 -0.22276 73 11 H 1S -0.26006 -0.10429 -0.02845 -0.13720 0.35373 74 2S -0.08369 -0.05431 -0.13967 -0.09727 0.22329 75 12 H 1S 0.00028 0.19258 0.22993 0.00183 -0.00049 76 2S 0.00200 0.11813 0.47423 0.00352 -0.00082 36 37 38 39 40 V V V V V Eigenvalues -- 0.90124 0.93929 0.97276 1.02694 1.08248 1 1 C 1S 0.01615 0.00004 -0.01992 -0.03812 -0.04420 2 2S -0.11672 -0.00007 0.04494 -0.13284 0.01608 3 2PX 0.62142 -0.00048 0.27745 -0.33243 -0.20405 4 2PY 0.09183 -0.00062 0.36783 0.07233 0.13056 5 2PZ -0.00027 0.17093 0.00012 0.00022 -0.00032 6 3S -0.22066 0.00059 -0.49038 0.15325 -0.62880 7 3PX -1.33415 0.00088 -0.63509 1.22911 0.67835 8 3PY -0.69027 0.00207 -1.39110 -0.20907 -0.91154 9 3PZ 0.00113 -0.48639 0.00004 -0.00039 0.00069 10 4XX -0.04995 0.00015 -0.08842 0.02804 -0.01944 11 4YY -0.02987 -0.00006 0.01382 -0.08477 -0.08630 12 4ZZ 0.06881 -0.00005 0.05142 -0.02528 0.04705 13 4XY -0.04303 -0.00005 0.02106 0.05492 0.04767 14 4XZ -0.00027 0.01515 -0.00019 0.00006 -0.00002 15 4YZ -0.00016 0.00304 -0.00009 0.00007 -0.00004 16 2 C 1S -0.01903 0.00000 -0.00079 -0.00503 -0.03476 17 2S -0.02541 0.00073 -0.44735 -0.55231 -0.40016 18 2PX -0.12379 0.00069 -0.39056 0.01443 -0.64552 19 2PY -0.20115 0.00003 -0.02929 0.59968 0.37742 20 2PZ 0.00014 -0.81142 -0.00168 0.00006 0.00003 21 3S -1.31007 -0.00374 1.76822 0.77875 0.78136 22 3PX 1.64140 -0.00178 1.39998 -0.17586 1.63743 23 3PY 0.47643 -0.00037 0.18897 -1.18299 -1.09702 24 3PZ -0.00094 1.34534 0.00250 0.00010 -0.00020 25 4XX -0.06447 -0.00006 0.01186 -0.07006 -0.16193 26 4YY -0.06284 0.00022 -0.11251 -0.00117 0.00997 27 4ZZ 0.03898 0.00000 0.00176 -0.01335 0.01702 28 4XY -0.00145 0.00013 -0.06723 -0.06222 -0.01790 29 4XZ -0.00004 -0.02557 -0.00007 0.00005 0.00001 30 4YZ -0.00004 0.01166 -0.00001 0.00001 0.00002 31 3 C 1S 0.01903 -0.00002 -0.00078 -0.00501 0.03476 32 2S 0.02565 0.00088 -0.44735 -0.55229 0.40023 33 2PX -0.12391 -0.00069 0.39048 -0.01437 -0.64550 34 2PY 0.20139 0.00015 -0.02899 0.59941 -0.37745 35 2PZ -0.00010 0.81135 0.00171 -0.00008 0.00002 36 3S 1.30947 -0.00269 1.76948 0.77817 -0.78119 37 3PX 1.64195 0.00328 -1.39821 0.17505 1.63715 38 3PY -0.47727 -0.00067 0.18829 -1.18216 1.09708 39 3PZ 0.00038 -1.34524 -0.00257 -0.00005 -0.00004 40 4XX 0.06447 -0.00003 0.01190 -0.07007 0.16196 41 4YY 0.06294 0.00024 -0.11245 -0.00116 -0.01002 42 4ZZ -0.03901 0.00001 0.00172 -0.01335 -0.01701 43 4XY -0.00148 -0.00014 0.06724 0.06223 -0.01789 44 4XZ 0.00003 -0.02557 -0.00005 0.00002 -0.00001 45 4YZ 0.00001 -0.01165 0.00001 -0.00002 0.00002 46 4 C 1S -0.01615 0.00004 -0.01994 -0.03811 0.04420 47 2S 0.11672 -0.00008 0.04504 -0.13281 -0.01608 48 2PX 0.62167 0.00069 -0.27708 0.33226 -0.20405 49 2PY -0.09182 -0.00074 0.36783 0.07252 -0.13064 50 2PZ 0.00040 -0.17085 -0.00012 -0.00008 -0.00024 51 3S 0.22050 0.00077 -0.49011 0.15329 0.62871 52 3PX -1.33499 -0.00167 0.63453 -1.22854 0.67814 53 3PY 0.69037 0.00291 -1.39035 -0.20982 0.91162 54 3PZ -0.00101 0.48618 -0.00005 0.00024 0.00046 55 4XX 0.05001 0.00018 -0.08838 0.02807 0.01942 56 4YY 0.02981 -0.00003 0.01383 -0.08479 0.08634 57 4ZZ -0.06884 -0.00011 0.05139 -0.02527 -0.04706 58 4XY -0.04305 0.00001 -0.02113 -0.05487 0.04765 59 4XZ -0.00001 0.01515 -0.00014 0.00005 -0.00002 60 4YZ -0.00001 -0.00304 0.00004 -0.00004 -0.00001 61 5 H 1S 0.23500 0.00036 -0.11678 -0.15155 0.25479 62 2S 0.25846 0.00148 -0.70216 0.15240 0.11133 63 6 H 1S -0.15711 0.01657 -0.07345 -0.15784 0.11599 64 2S -0.23112 -0.05717 0.19068 -0.48540 0.29754 65 7 H 1S -0.15755 -0.01630 -0.07435 -0.15767 0.11574 66 2S -0.23112 0.05633 0.19044 -0.48492 0.29803 67 8 H 1S 0.10809 0.00071 -0.33403 -0.01171 0.14671 68 2S 0.28968 0.00078 -0.33255 0.52021 0.13333 69 9 H 1S -0.10773 0.00074 -0.33416 -0.01176 -0.14684 70 2S -0.28926 0.00047 -0.33293 0.52069 -0.13334 71 10 H 1S 0.15782 0.01665 -0.07345 -0.15772 -0.11594 72 2S 0.23151 -0.05704 0.19127 -0.48595 -0.29748 73 11 H 1S 0.15684 -0.01618 -0.07426 -0.15778 -0.11585 74 2S 0.23047 0.05658 0.19027 -0.48473 -0.29804 75 12 H 1S -0.23490 0.00010 -0.11691 -0.15151 -0.25473 76 2S -0.25828 0.00098 -0.70250 0.15286 -0.11139 41 42 43 44 45 V V V V V Eigenvalues -- 1.13607 1.15457 1.16858 1.17179 1.19440 1 1 C 1S -0.00002 -0.00587 -0.00729 -0.00001 0.01810 2 2S 0.00037 0.06973 0.32458 0.00089 -0.40628 3 2PX -0.00051 -0.32936 0.31328 0.00010 -0.27511 4 2PY -0.00020 -0.12650 0.13032 -0.00006 -0.22415 5 2PZ 0.59797 -0.00063 -0.00052 0.66724 -0.00027 6 3S -0.00079 -0.24315 -1.22815 -0.00260 -0.01919 7 3PX 0.00036 0.43072 -0.09236 0.00049 0.57934 8 3PY -0.00054 0.04974 -0.29133 0.00026 0.19146 9 3PZ -0.80039 0.00106 0.00096 -0.97478 0.00084 10 4XX 0.00020 0.02163 -0.04812 0.00018 -0.05412 11 4YY 0.00001 -0.08123 0.08832 0.00020 -0.12221 12 4ZZ -0.00017 0.06625 0.00125 -0.00024 0.09932 13 4XY 0.00005 -0.01523 0.05009 0.00016 -0.02446 14 4XZ -0.15688 0.00002 0.00015 -0.15053 -0.00026 15 4YZ 0.02616 -0.00007 0.00007 0.00692 -0.00017 16 2 C 1S 0.00004 0.00152 -0.02543 -0.00001 0.00055 17 2S -0.00096 -0.74628 0.18969 0.00018 0.32051 18 2PX -0.00026 -0.28731 0.24033 0.00029 0.23026 19 2PY -0.00048 -0.41377 0.61750 0.00065 0.40167 20 2PZ 0.04521 0.00004 -0.00014 0.08954 0.00001 21 3S 0.00141 1.68298 0.46645 0.00071 -1.35197 22 3PX 0.00180 0.55940 -0.93317 -0.00147 0.26895 23 3PY 0.00112 0.60768 -1.92404 -0.00258 -1.76021 24 3PZ 0.01455 -0.00014 0.00040 -0.14228 -0.00017 25 4XX -0.00007 -0.09462 0.08973 0.00011 0.01791 26 4YY 0.00000 0.02614 -0.07117 -0.00004 0.00598 27 4ZZ -0.00011 -0.05828 0.05059 0.00001 0.03355 28 4XY 0.00006 0.08004 -0.03549 0.00001 0.04048 29 4XZ 0.08197 -0.00005 0.00001 0.02662 -0.00002 30 4YZ -0.05547 0.00002 0.00004 -0.06522 0.00000 31 3 C 1S -0.00004 0.00153 0.02544 0.00004 -0.00052 32 2S 0.00040 -0.74619 -0.18995 -0.00017 -0.32068 33 2PX 0.00011 0.28724 0.24045 0.00047 0.23026 34 2PY -0.00003 -0.41372 -0.61779 -0.00100 -0.40187 35 2PZ 0.04516 0.00000 0.00022 -0.08954 0.00002 36 3S 0.00025 1.68312 -0.46585 -0.00081 1.35180 37 3PX 0.00094 -0.55861 -0.93337 -0.00119 0.26936 38 3PY -0.00042 0.60811 1.92477 0.00282 1.76056 39 3PZ 0.01461 -0.00005 -0.00018 0.14224 -0.00021 40 4XX 0.00001 -0.09459 -0.08975 -0.00014 -0.01790 41 4YY 0.00002 0.02614 0.07118 0.00014 -0.00595 42 4ZZ 0.00004 -0.05827 -0.05064 -0.00009 -0.03363 43 4XY -0.00001 -0.08002 -0.03556 -0.00008 0.04040 44 4XZ -0.08195 0.00003 -0.00008 0.02665 0.00000 45 4YZ -0.05547 0.00002 -0.00012 0.06525 -0.00001 46 4 C 1S 0.00003 -0.00588 0.00729 0.00002 -0.01812 47 2S -0.00009 0.06986 -0.32452 0.00010 0.40638 48 2PX -0.00025 0.32919 0.31324 0.00047 -0.27586 49 2PY 0.00009 -0.12629 -0.13023 -0.00015 0.22455 50 2PZ 0.59775 -0.00007 0.00113 -0.66747 -0.00007 51 3S -0.00010 -0.24293 1.22830 0.00053 0.01940 52 3PX 0.00029 -0.43034 -0.09224 -0.00015 0.58021 53 3PY 0.00043 0.04975 0.29127 0.00070 -0.19149 54 3PZ -0.80006 0.00011 -0.00147 0.97513 0.00052 55 4XX -0.00010 0.02163 0.04814 0.00019 0.05420 56 4YY 0.00000 -0.08113 -0.08829 -0.00004 0.12238 57 4ZZ 0.00011 0.06620 -0.00127 -0.00010 -0.09956 58 4XY -0.00001 0.01525 0.05013 0.00004 -0.02461 59 4XZ 0.15683 -0.00006 0.00025 -0.15058 0.00015 60 4YZ 0.02620 -0.00001 0.00004 -0.00697 -0.00006 61 5 H 1S 0.00027 -0.21490 -0.16901 -0.00004 0.29034 62 2S 0.00037 0.48487 0.30761 0.00066 -0.70462 63 6 H 1S -0.48876 0.13475 0.18754 0.45764 -0.39800 64 2S 0.89252 -0.29461 -0.42106 -0.98514 0.61519 65 7 H 1S 0.48918 0.13451 0.18912 -0.45744 -0.39747 66 2S -0.89268 -0.29412 -0.42407 0.98502 0.61494 67 8 H 1S 0.00001 0.37899 0.42281 0.00086 0.09172 68 2S 0.00052 -1.23271 -1.57500 -0.00242 -1.07466 69 9 H 1S 0.00038 0.37911 -0.42258 -0.00016 -0.09117 70 2S -0.00175 -1.23286 1.57417 0.00180 1.07408 71 10 H 1S 0.48897 0.13460 -0.18878 0.45689 0.39749 72 2S -0.89265 -0.29411 0.42379 -0.98371 -0.61441 73 11 H 1S -0.48926 0.13505 -0.18802 -0.45789 0.39679 74 2S 0.89322 -0.29526 0.42154 0.98583 -0.61401 75 12 H 1S -0.00019 -0.21507 0.16901 0.00046 -0.28954 76 2S -0.00043 0.48509 -0.30769 -0.00036 0.70348 46 47 48 49 50 V V V V V Eigenvalues -- 1.20113 1.23605 1.27642 1.37519 1.48398 1 1 C 1S 0.00729 0.02483 -0.01716 0.02156 -0.05737 2 2S 0.15592 -0.97659 0.80673 0.28552 -0.94095 3 2PX -0.22887 -0.24536 0.07798 0.13338 0.28004 4 2PY -0.36773 0.23240 -0.46883 0.11423 -0.08176 5 2PZ 0.00009 0.00014 -0.00060 0.00049 -0.00012 6 3S -0.48643 2.01144 -1.98316 -1.45845 1.68168 7 3PX 0.12102 0.25352 0.00823 -0.37854 0.21801 8 3PY 0.15781 -0.34099 1.07989 -0.73855 0.17610 9 3PZ -0.00029 -0.00009 0.00152 -0.00110 0.00070 10 4XX -0.03606 -0.09203 0.05029 0.08033 0.03835 11 4YY -0.06555 -0.07490 0.00917 0.00776 -0.10914 12 4ZZ 0.13656 0.00147 0.06900 -0.03208 -0.08976 13 4XY -0.10093 0.04954 -0.08924 0.00449 0.05188 14 4XZ -0.00030 -0.00015 -0.00005 0.00001 0.00017 15 4YZ -0.00025 -0.00001 -0.00006 -0.00011 0.00012 16 2 C 1S -0.01260 -0.01093 0.01664 0.03905 0.01345 17 2S 0.31150 0.02097 0.02920 1.21524 -0.28558 18 2PX 0.01652 0.00027 0.12242 -0.41707 0.14368 19 2PY 0.10925 0.01581 0.01747 0.11460 0.21116 20 2PZ 0.00001 0.00004 0.00007 0.00007 -0.00003 21 3S -0.18412 -0.05867 0.04454 -5.68648 0.59380 22 3PX 0.27347 0.05433 -0.55595 3.52974 -1.13220 23 3PY -0.11542 0.03812 -0.23630 -1.37709 -1.75114 24 3PZ 0.00013 -0.00013 -0.00028 -0.00032 0.00007 25 4XX 0.02070 0.01147 0.01079 -0.07363 0.02116 26 4YY -0.03142 -0.04465 0.04315 0.21088 0.01047 27 4ZZ 0.05755 0.03205 -0.03054 0.01463 -0.04597 28 4XY -0.06989 0.01331 0.02027 0.03481 0.11250 29 4XZ -0.00002 0.00002 0.00001 -0.00005 -0.00002 30 4YZ 0.00002 -0.00003 -0.00003 0.00007 0.00004 31 3 C 1S -0.01261 -0.01093 -0.01664 -0.03905 -0.01334 32 2S 0.31100 0.02072 -0.02935 -1.21527 0.28692 33 2PX -0.01596 -0.00016 0.12237 -0.41702 0.14400 34 2PY 0.10854 0.01554 -0.01748 -0.11455 -0.21185 35 2PZ 0.00000 -0.00005 0.00003 0.00009 0.00002 36 3S -0.18176 -0.05765 -0.04449 5.68690 -0.60043 37 3PX -0.27308 -0.05402 -0.55572 3.52946 -1.13014 38 3PY -0.11232 0.03916 0.23624 1.37678 1.75556 39 3PZ -0.00014 0.00014 -0.00010 -0.00067 0.00001 40 4XX 0.02066 0.01146 -0.01080 0.07364 -0.02091 41 4YY -0.03140 -0.04464 -0.04316 -0.21090 -0.01023 42 4ZZ 0.05749 0.03201 0.03054 -0.01463 0.04553 43 4XY 0.06995 -0.01330 0.02025 0.03482 0.11232 44 4XZ -0.00002 0.00001 -0.00001 0.00005 0.00004 45 4YZ 0.00001 0.00003 -0.00002 0.00007 0.00012 46 4 C 1S 0.00728 0.02482 0.01717 -0.02156 0.05701 47 2S 0.15640 -0.97626 -0.80685 -0.28544 0.93637 48 2PX 0.22875 0.24522 0.07779 0.13345 0.27989 49 2PY -0.36711 0.23245 0.46904 -0.11421 0.08127 50 2PZ -0.00015 -0.00012 -0.00039 0.00028 0.00002 51 3S -0.48591 2.01118 1.98342 1.45798 -1.66603 52 3PX -0.12038 -0.25326 0.00860 -0.37879 0.21971 53 3PY 0.15738 -0.34086 -1.07995 0.73829 -0.17351 54 3PZ 0.00035 0.00007 0.00095 -0.00029 0.00035 55 4XX -0.03604 -0.09195 -0.05024 -0.08037 -0.03863 56 4YY -0.06532 -0.07488 -0.00919 -0.00776 0.10911 57 4ZZ 0.13640 0.00144 -0.06904 0.03212 0.08925 58 4XY 0.10087 -0.04953 -0.08931 0.00447 0.05203 59 4XZ -0.00012 -0.00011 0.00000 0.00002 -0.00007 60 4YZ 0.00007 -0.00001 -0.00002 -0.00014 -0.00006 61 5 H 1S -0.55986 0.30024 0.60265 -0.14927 0.03085 62 2S 0.67664 -0.60666 -1.83540 0.43028 0.39760 63 6 H 1S 0.23774 0.40383 0.20212 -0.04394 0.30627 64 2S -0.21109 -0.75786 -0.43939 -0.31701 0.27992 65 7 H 1S 0.23748 0.40340 0.20200 -0.04366 0.30640 66 2S -0.21044 -0.75723 -0.43835 -0.31771 0.28017 67 8 H 1S -0.41933 -0.13015 -0.15188 -0.37191 -0.52767 68 2S 0.41367 0.10401 -0.07271 -0.33295 -0.63141 69 9 H 1S -0.41956 -0.13028 0.15203 0.37186 0.52792 70 2S 0.41566 0.10476 0.07263 0.33294 0.62977 71 10 H 1S 0.23840 0.40407 -0.20207 0.04391 -0.30776 72 2S -0.21208 -0.75822 0.43949 0.31673 -0.28115 73 11 H 1S 0.23767 0.40353 -0.20199 0.04370 -0.30770 74 2S -0.21090 -0.75744 0.43829 0.31799 -0.28196 75 12 H 1S -0.56061 0.30025 -0.60226 0.14917 -0.03220 76 2S 0.67801 -0.60678 1.83500 -0.43018 -0.39902 51 52 53 54 55 V V V V V Eigenvalues -- 1.50240 1.63501 1.73855 1.81543 1.84741 1 1 C 1S -0.10217 0.00000 -0.10224 -0.00013 -0.00008 2 2S -1.26541 -0.00027 -1.07300 -0.00130 -0.00066 3 2PX 0.03306 0.00012 -0.11943 -0.00015 -0.00012 4 2PY -0.15910 0.00008 0.07703 0.00013 0.00001 5 2PZ 0.00003 -0.13744 0.00031 -0.00472 -0.10970 6 3S 4.24271 0.00016 5.82026 0.00767 0.00361 7 3PX -0.49758 -0.00048 -1.38866 -0.00243 -0.00059 8 3PY 0.68453 -0.00099 1.02424 0.00124 0.00085 9 3PZ 0.00013 0.02469 -0.00162 0.23687 0.08590 10 4XX -0.09764 -0.00040 -0.14479 -0.00009 -0.00065 11 4YY -0.01453 -0.00004 0.11027 0.00031 -0.00003 12 4ZZ -0.10942 0.00041 -0.06767 -0.00031 0.00062 13 4XY -0.05680 -0.00029 -0.10315 0.00006 -0.00045 14 4XZ -0.00005 -0.00384 -0.00020 0.07454 -0.08583 15 4YZ -0.00014 0.38687 -0.00026 -0.18553 0.54468 16 2 C 1S 0.02918 0.00003 0.05405 0.00006 0.00004 17 2S 0.37497 0.00061 1.00111 0.00121 0.00080 18 2PX -0.07164 -0.00021 -0.02311 -0.00007 -0.00010 19 2PY -0.16303 0.00005 -0.21670 -0.00037 -0.00011 20 2PZ -0.00005 0.08418 -0.00017 0.13316 -0.05993 21 3S -1.87203 -0.00352 -4.36654 -0.00500 -0.00300 22 3PX -0.55497 0.00252 -0.54465 -0.00082 -0.00055 23 3PY 1.13356 -0.00080 4.26826 0.00660 0.00211 24 3PZ -0.00013 -0.00249 0.00016 -0.08355 -0.16747 25 4XX 0.07134 0.00007 0.02501 0.00018 -0.00001 26 4YY 0.05569 -0.00001 0.02977 0.00005 -0.00012 27 4ZZ -0.11372 -0.00006 -0.00231 -0.00019 0.00018 28 4XY 0.05790 0.00001 -0.06867 -0.00003 -0.00002 29 4XZ -0.00005 0.44427 -0.00046 0.32124 0.11432 30 4YZ 0.00003 -0.15325 -0.00061 0.54084 -0.36939 31 3 C 1S 0.02925 -0.00002 -0.05405 -0.00006 0.00000 32 2S 0.37428 -0.00054 -1.00110 -0.00125 -0.00020 33 2PX 0.07110 -0.00019 -0.02318 -0.00002 -0.00006 34 2PY -0.16221 -0.00004 0.21665 0.00036 0.00015 35 2PZ 0.00006 0.08419 -0.00020 0.13323 0.05980 36 3S -1.87185 0.00345 4.36559 0.00550 0.00089 37 3PX 0.55890 0.00244 -0.54388 -0.00122 0.00025 38 3PY 1.12820 0.00078 -4.26839 -0.00645 -0.00167 39 3PZ 0.00014 -0.00247 -0.00004 -0.08347 0.16754 40 4XX 0.07143 -0.00009 -0.02503 -0.00017 -0.00003 41 4YY 0.05571 0.00002 -0.02977 0.00005 -0.00006 42 4ZZ -0.11385 0.00008 0.00232 0.00007 0.00013 43 4XY -0.05827 0.00004 -0.06877 -0.00011 -0.00016 44 4XZ -0.00007 -0.44425 0.00037 -0.32111 0.11469 45 4YZ -0.00002 -0.15320 -0.00092 0.54116 0.36886 46 4 C 1S -0.10242 0.00000 0.10218 0.00014 0.00000 47 2S -1.26938 0.00028 1.07244 0.00139 0.00012 48 2PX -0.03399 0.00008 -0.11941 -0.00019 -0.00009 49 2PY -0.15928 -0.00006 -0.07709 -0.00008 -0.00005 50 2PZ 0.00003 -0.13744 0.00019 -0.00463 0.10974 51 3S 4.25121 -0.00023 -5.81860 -0.00801 -0.00114 52 3PX 0.49732 -0.00034 -1.38857 -0.00215 -0.00045 53 3PY 0.68514 0.00089 -1.02415 -0.00162 -0.00006 54 3PZ -0.00019 0.02469 -0.00145 0.23691 -0.08614 55 4XX -0.09761 0.00024 0.14478 0.00037 0.00002 56 4YY -0.01487 -0.00012 -0.11035 -0.00028 -0.00013 57 4ZZ -0.10976 -0.00009 0.06768 0.00001 0.00012 58 4XY 0.05662 -0.00012 -0.10310 -0.00007 0.00011 59 4XZ -0.00002 0.00373 0.00014 -0.07455 -0.08561 60 4YZ 0.00014 0.38681 0.00027 -0.18610 -0.54458 61 5 H 1S -0.41266 -0.00002 0.44910 0.00072 0.00000 62 2S -0.35292 0.00097 0.58891 0.00058 0.00030 63 6 H 1S -0.37176 0.12040 0.32565 -0.07412 -0.08399 64 2S -0.41866 -0.11641 0.24683 -0.10413 0.06629 65 7 H 1S -0.37192 -0.12050 0.32530 0.07491 0.08389 66 2S -0.41878 0.11644 0.24567 0.10467 -0.06629 67 8 H 1S 0.06823 -0.00024 0.36087 0.00055 0.00018 68 2S -0.36608 -0.00008 0.78062 0.00128 0.00052 69 9 H 1S 0.06646 0.00024 -0.36065 -0.00068 -0.00004 70 2S -0.36844 0.00014 -0.78043 -0.00147 -0.00027 71 10 H 1S -0.37053 -0.12035 -0.32581 0.07407 -0.08422 72 2S -0.41761 0.11644 -0.24714 0.10426 0.06589 73 11 H 1S -0.37079 0.12055 -0.32561 -0.07475 0.08375 74 2S -0.41750 -0.11641 -0.24582 -0.10460 -0.06641 75 12 H 1S -0.41246 -0.00009 -0.44926 -0.00071 -0.00036 76 2S -0.35063 -0.00097 -0.58897 -0.00075 -0.00013 56 57 58 59 60 V V V V V Eigenvalues -- 2.05049 2.09058 2.16972 2.26552 2.32392 1 1 C 1S 0.02620 0.00533 -0.02237 -0.02548 -0.00003 2 2S -0.11535 0.05093 0.10261 -0.30793 0.00007 3 2PX 0.18087 -0.02766 -0.05943 0.06064 -0.00020 4 2PY -0.08596 -0.09810 0.16150 0.05240 0.00010 5 2PZ 0.00000 -0.00001 -0.00002 0.00007 0.03403 6 3S -0.49558 -0.76513 0.25894 1.09298 0.00131 7 3PX -0.26630 0.77596 -0.30770 -0.17921 -0.00086 8 3PY -0.35450 0.29166 -0.37225 0.22743 0.00003 9 3PZ 0.00016 0.00042 -0.00016 0.00108 0.42888 10 4XX 0.46422 -0.65874 0.39259 0.13484 -0.00061 11 4YY -0.18557 0.28274 -0.28737 -0.29553 -0.00010 12 4ZZ -0.31069 0.36346 -0.08889 0.19108 0.00068 13 4XY -0.15386 -0.01684 0.27862 -0.02258 -0.00036 14 4XZ 0.00055 -0.00078 0.00043 0.00040 0.15717 15 4YZ 0.00059 -0.00073 0.00034 0.00042 0.57868 16 2 C 1S -0.01242 -0.01450 -0.00740 0.03964 0.00002 17 2S -0.09823 -0.08702 0.25018 0.49636 0.00042 18 2PX -0.21661 -0.15041 0.02192 -0.18555 0.00025 19 2PY -0.01271 0.02793 -0.02728 -0.13160 -0.00010 20 2PZ -0.00002 0.00002 -0.00001 0.00006 -0.05913 21 3S 0.91274 1.61084 0.09098 -1.06946 -0.00324 22 3PX 0.86749 -1.21524 0.32960 -0.04930 0.00118 23 3PY 0.05690 -1.63587 0.56066 0.25187 0.00208 24 3PZ -0.00007 0.00028 0.00007 -0.00064 -0.17483 25 4XX -0.15194 0.08634 0.00044 -0.34964 0.00008 26 4YY 0.34558 -0.18364 0.04162 -0.11493 -0.00002 27 4ZZ -0.20844 0.12107 -0.01808 0.63254 -0.00025 28 4XY -0.24261 -0.07989 0.44316 -0.15952 0.00018 29 4XZ -0.00004 -0.00029 -0.00006 0.00000 -0.29891 30 4YZ -0.00005 0.00009 -0.00019 0.00080 0.37043 31 3 C 1S -0.01242 0.01449 -0.00740 0.03965 -0.00008 32 2S -0.09842 0.08708 0.25015 0.49647 -0.00115 33 2PX 0.21647 -0.15057 -0.02187 0.18551 -0.00005 34 2PY -0.01267 -0.02786 -0.02723 -0.13163 0.00029 35 2PZ -0.00003 -0.00001 -0.00003 -0.00011 -0.05912 36 3S 0.91371 -1.61098 0.09146 -1.07099 0.00473 37 3PX -0.86676 -1.21501 -0.32859 0.04845 0.00117 38 3PY 0.05645 1.63651 0.56040 0.25322 -0.00238 39 3PZ 0.00005 -0.00003 -0.00005 0.00037 -0.17453 40 4XX -0.15190 -0.08615 0.00043 -0.34965 0.00052 41 4YY 0.34553 0.18368 0.04161 -0.11479 0.00005 42 4ZZ -0.20841 -0.12136 -0.01803 0.63238 -0.00064 43 4XY 0.24250 -0.08029 -0.44315 0.15944 -0.00009 44 4XZ 0.00011 0.00007 0.00004 0.00039 0.29916 45 4YZ -0.00007 0.00002 0.00000 -0.00020 0.37013 46 4 C 1S 0.02619 -0.00535 -0.02239 -0.02549 0.00006 47 2S -0.11540 -0.05073 0.10247 -0.30814 0.00039 48 2PX -0.18091 -0.02756 0.05942 -0.06067 -0.00007 49 2PY -0.08598 0.09819 0.16150 0.05241 -0.00018 50 2PZ 0.00001 -0.00007 0.00003 0.00003 0.03403 51 3S -0.49551 0.76551 0.25953 1.09408 -0.00281 52 3PX 0.26632 0.77613 0.30757 0.17988 -0.00103 53 3PY -0.35446 -0.29140 -0.37174 0.22736 -0.00039 54 3PZ -0.00023 0.00049 0.00000 -0.00031 0.42869 55 4XX 0.46441 0.65869 0.39231 0.13513 0.00006 56 4YY -0.18571 -0.28277 -0.28735 -0.29560 0.00032 57 4ZZ -0.31074 -0.36339 -0.08864 0.19088 -0.00040 58 4XY 0.15394 -0.01674 -0.27835 0.02272 -0.00009 59 4XZ 0.00029 0.00040 0.00019 0.00009 -0.15725 60 4YZ -0.00029 -0.00001 -0.00007 0.00021 0.57844 61 5 H 1S 0.14416 -0.12538 -0.17350 0.08443 0.00016 62 2S -0.21204 -0.35797 -0.18430 -0.13334 0.00027 63 6 H 1S 0.12461 0.03093 -0.07457 -0.22087 -0.20565 64 2S 0.04881 0.11239 0.08227 -0.03239 -0.09366 65 7 H 1S 0.12454 0.03105 -0.07457 -0.22105 0.20630 66 2S 0.04855 0.11260 0.08218 -0.03259 0.09365 67 8 H 1S -0.19061 -0.47964 -0.46262 0.28843 -0.00008 68 2S -0.28493 -0.59175 -0.19075 0.00868 0.00059 69 9 H 1S -0.19061 0.47922 -0.46278 0.28876 -0.00029 70 2S -0.28517 0.59156 -0.19097 0.00911 -0.00062 71 10 H 1S 0.12463 -0.03092 -0.07450 -0.22049 0.20604 72 2S 0.04885 -0.11252 0.08238 -0.03226 0.09369 73 11 H 1S 0.12459 -0.03112 -0.07445 -0.22147 -0.20608 74 2S 0.04851 -0.11240 0.08227 -0.03279 -0.09366 75 12 H 1S 0.14416 0.12521 -0.17360 0.08459 -0.00030 76 2S -0.21197 0.35806 -0.18441 -0.13305 -0.00001 61 62 63 64 65 V V V V V Eigenvalues -- 2.36111 2.39006 2.43153 2.61561 2.62603 1 1 C 1S 0.00001 -0.01315 0.00466 -0.01061 0.00000 2 2S -0.00008 0.17659 0.06116 0.00289 0.00008 3 2PX 0.00029 -0.11024 0.07717 0.01462 -0.00008 4 2PY 0.00013 0.09717 0.06089 0.13013 0.00004 5 2PZ -0.02442 0.00000 0.00007 0.00014 0.10141 6 3S -0.00028 0.33048 -0.27290 0.71708 0.00000 7 3PX 0.00086 -0.08676 0.29340 0.06950 -0.00036 8 3PY 0.00042 -0.29667 0.09992 0.10273 -0.00014 9 3PZ -0.55714 -0.00062 0.00118 -0.00025 0.17969 10 4XX 0.00030 0.05390 -0.32195 0.00638 -0.00079 11 4YY -0.00045 -0.15787 -0.14193 -0.61537 -0.00048 12 4ZZ 0.00017 0.13055 0.45151 0.60141 0.00122 13 4XY -0.00021 0.56489 -0.21595 -0.26575 -0.00059 14 4XZ -0.28216 0.00002 -0.00055 -0.00102 0.78201 15 4YZ -0.38583 0.00006 0.00014 -0.00066 -0.09684 16 2 C 1S 0.00001 0.00275 -0.00090 0.01591 0.00003 17 2S 0.00007 0.48375 0.02270 0.22742 0.00035 18 2PX -0.00019 0.09513 -0.06325 0.26854 0.00006 19 2PY 0.00024 -0.31420 0.13101 -0.13115 0.00002 20 2PZ -0.00516 0.00002 0.00004 0.00004 0.05093 21 3S 0.00028 -0.97698 0.11976 -1.22911 -0.00246 22 3PX 0.00004 0.25501 0.09517 0.47867 0.00143 23 3PY -0.00043 0.62835 -0.17626 0.92147 0.00027 24 3PZ 0.51307 0.00014 -0.00101 -0.00014 -0.02154 25 4XX -0.00084 0.07281 -0.27341 -0.28864 -0.00018 26 4YY 0.00098 -0.27057 0.54650 0.12811 -0.00013 27 4ZZ 0.00019 0.25093 -0.14518 0.06758 0.00023 28 4XY 0.00013 0.20736 0.21534 0.07316 -0.00010 29 4XZ -0.28031 0.00012 0.00036 0.00001 0.06999 30 4YZ -0.54267 -0.00028 0.00121 0.00019 -0.20425 31 3 C 1S 0.00002 -0.00276 -0.00090 -0.01591 -0.00004 32 2S 0.00032 -0.48382 0.02274 -0.22741 -0.00042 33 2PX 0.00023 0.09514 0.06336 0.26851 0.00006 34 2PY 0.00015 0.31424 0.13100 0.13109 0.00009 35 2PZ 0.00516 0.00004 -0.00005 -0.00003 0.05086 36 3S -0.00061 0.97723 0.12000 1.22919 0.00269 37 3PX -0.00031 0.25490 -0.09491 0.47856 0.00133 38 3PY -0.00042 -0.62861 -0.17649 -0.92155 -0.00033 39 3PZ -0.51319 -0.00005 0.00095 -0.00006 -0.02149 40 4XX -0.00082 -0.07282 -0.27337 0.28868 0.00016 41 4YY 0.00080 0.27064 0.54635 -0.12815 0.00037 42 4ZZ 0.00035 -0.25100 -0.14509 -0.06758 -0.00044 43 4XY -0.00011 0.20746 -0.21520 0.07322 -0.00028 44 4XZ -0.28017 -0.00012 0.00040 -0.00039 -0.07031 45 4YZ 0.54289 -0.00007 -0.00102 0.00003 -0.20408 46 4 C 1S 0.00000 0.01316 0.00467 0.01061 0.00001 47 2S -0.00008 -0.17659 0.06121 -0.00292 0.00002 48 2PX -0.00024 -0.11026 -0.07719 0.01466 -0.00006 49 2PY 0.00011 -0.09723 0.06079 -0.13016 -0.00003 50 2PZ 0.02449 0.00000 -0.00008 0.00002 0.10132 51 3S -0.00016 -0.33080 -0.27323 -0.71727 -0.00027 52 3PX -0.00066 -0.08683 -0.29346 0.06962 -0.00037 53 3PY 0.00031 0.29649 0.10000 -0.10284 0.00006 54 3PZ 0.55741 -0.00030 -0.00109 -0.00041 0.17936 55 4XX -0.00020 -0.05408 -0.32216 -0.00610 0.00018 56 4YY -0.00049 0.15816 -0.14160 0.61534 0.00035 57 4ZZ 0.00071 -0.13069 0.45136 -0.60163 -0.00051 58 4XY 0.00030 0.56483 0.21589 -0.26615 -0.00014 59 4XZ -0.28247 0.00004 0.00024 0.00062 -0.78120 60 4YZ 0.38605 0.00002 -0.00050 -0.00032 -0.09712 61 5 H 1S 0.00075 0.28892 0.35074 -0.49653 -0.00010 62 2S 0.00008 0.11351 0.04406 0.35105 0.00014 63 6 H 1S -0.27598 0.10541 -0.14990 0.32945 -0.44476 64 2S -0.10246 -0.05192 -0.00640 -0.02186 0.10838 65 7 H 1S 0.27517 0.10528 -0.15095 0.32891 0.44488 66 2S 0.10240 -0.05217 -0.00670 -0.02215 -0.10852 67 8 H 1S -0.00029 -0.03655 -0.36881 0.15145 -0.00039 68 2S 0.00037 0.14077 0.18584 0.31248 0.00025 69 9 H 1S -0.00052 0.03655 -0.36898 -0.15142 0.00012 70 2S 0.00039 -0.14067 0.18577 -0.31247 -0.00017 71 10 H 1S -0.27575 -0.10542 -0.15019 -0.32930 0.44518 72 2S -0.10242 0.05187 -0.00639 0.02182 -0.10841 73 11 H 1S 0.27499 -0.10511 -0.15087 -0.32887 -0.44543 74 2S 0.10238 0.05223 -0.00673 0.02219 0.10861 75 12 H 1S 0.00091 -0.28895 0.35084 0.49630 0.00034 76 2S -0.00004 -0.11354 0.04377 -0.35096 -0.00017 66 67 68 69 70 V V V V V Eigenvalues -- 2.66323 2.75222 2.84172 2.84621 2.85371 1 1 C 1S -0.00001 0.00220 -0.00114 -0.05114 -0.03961 2 2S -0.00007 0.00651 -0.00152 -0.06460 -0.11020 3 2PX -0.00009 -0.01236 -0.00378 -0.17191 -0.11204 4 2PY 0.00010 -0.05133 0.00487 0.21497 0.11750 5 2PZ 0.08328 0.00003 -0.02048 0.00042 -0.00003 6 3S 0.00062 -0.12441 0.02722 1.20192 1.32713 7 3PX -0.00035 -0.16609 -0.01108 -0.49891 -0.65025 8 3PY 0.00021 -0.25194 0.01218 0.52978 0.28683 9 3PZ 0.23122 -0.00006 -0.07136 0.00149 -0.00048 10 4XX -0.00051 -0.21614 0.00133 0.04915 0.24216 11 4YY -0.00073 0.53805 0.00621 0.31971 -0.06308 12 4ZZ 0.00125 -0.32728 -0.00917 -0.44237 -0.25125 13 4XY -0.00098 0.39819 -0.01468 -0.62785 -0.32056 14 4XZ 0.70856 0.00165 0.23158 -0.00510 -0.00046 15 4YZ 0.00544 0.00009 -0.30811 0.00677 0.00007 16 2 C 1S 0.00000 0.01856 0.00128 0.05731 0.08632 17 2S -0.00015 0.18960 -0.00045 -0.01852 0.33096 18 2PX 0.00023 -0.18936 -0.00517 -0.24327 0.07535 19 2PY 0.00011 -0.02348 0.00646 0.28772 0.06614 20 2PZ 0.07765 0.00000 -0.09635 0.00213 -0.00005 21 3S -0.00128 -0.01200 -0.02595 -1.11128 -3.48839 22 3PX 0.00020 0.35489 -0.00645 -0.29518 1.01123 23 3PY 0.00057 -0.01502 0.01235 0.53892 0.96905 24 3PZ 0.04191 0.00009 -0.06730 0.00141 -0.00017 25 4XX 0.00041 -0.39359 -0.00124 -0.07392 -0.24360 26 4YY -0.00057 0.39522 -0.00480 -0.19455 -0.47543 27 4ZZ -0.00011 0.18816 0.00803 0.36828 0.75284 28 4XY -0.00002 -0.00225 0.01030 0.46677 -0.25045 29 4XZ -0.31892 0.00061 0.79258 -0.01763 0.00002 30 4YZ -0.27642 -0.00082 -0.26588 0.00601 0.00031 31 3 C 1S -0.00005 0.01863 0.00121 0.05686 -0.08663 32 2S -0.00055 0.18996 -0.00074 -0.02044 -0.33080 33 2PX -0.00025 0.18913 0.00537 0.24347 0.07417 34 2PY 0.00011 -0.02352 0.00645 0.28743 -0.06767 35 2PZ -0.07771 -0.00003 0.09635 -0.00213 -0.00007 36 3S 0.00158 -0.01523 -0.02302 -1.09319 3.49444 37 3PX 0.00094 -0.35589 0.00745 0.30008 1.00944 38 3PY -0.00058 -0.01408 0.01152 0.53363 -0.97232 39 3PZ -0.04192 -0.00006 0.06731 -0.00139 -0.00031 40 4XX 0.00050 -0.39399 -0.00087 -0.07290 0.24360 41 4YY -0.00029 0.39486 -0.00459 -0.19184 0.47700 42 4ZZ -0.00041 0.18886 0.00748 0.36436 -0.75478 43 4XY -0.00019 0.00245 -0.01051 -0.46812 -0.24797 44 4XZ -0.31880 0.00067 0.79256 -0.01764 -0.00033 45 4YZ 0.27671 0.00078 0.26583 -0.00604 0.00006 46 4 C 1S 0.00001 0.00217 -0.00111 -0.05093 0.03990 47 2S 0.00008 0.00639 -0.00147 -0.06404 0.11042 48 2PX 0.00000 0.01244 0.00373 0.17127 -0.11301 49 2PY 0.00007 -0.05123 0.00475 0.21439 -0.11875 50 2PZ -0.08337 -0.00005 0.02047 -0.00042 -0.00001 51 3S -0.00053 -0.12320 0.02621 1.19483 -1.33386 52 3PX -0.00048 0.16669 0.01071 0.49543 -0.65284 53 3PY 0.00028 -0.25166 0.01198 0.52814 -0.29002 54 3PZ -0.23138 -0.00005 0.07135 -0.00153 -0.00030 55 4XX -0.00030 -0.21570 0.00123 0.04758 -0.24257 56 4YY -0.00065 0.53767 0.00647 0.32043 0.06177 57 4ZZ 0.00098 -0.32739 -0.00927 -0.44112 0.25340 58 4XY 0.00062 -0.39818 0.01432 0.62598 -0.32433 59 4XZ 0.70938 0.00126 0.23149 -0.00505 0.00000 60 4YZ -0.00507 0.00036 0.30812 -0.00672 -0.00012 61 5 H 1S 0.00074 -0.45254 0.00171 0.05097 0.01290 62 2S 0.00001 0.04599 -0.00149 -0.06810 0.18326 63 6 H 1S 0.41702 0.19486 0.06876 0.08575 0.01746 64 2S -0.06568 -0.02916 -0.05983 -0.02492 -0.02515 65 7 H 1S -0.41748 0.19369 -0.06526 0.08876 0.01724 66 2S 0.06573 -0.02879 0.05879 -0.02761 -0.02529 67 8 H 1S -0.00002 -0.12709 -0.00162 -0.07163 -0.43085 68 2S 0.00015 0.05846 -0.00094 -0.04602 0.34277 69 9 H 1S 0.00012 -0.12743 -0.00135 -0.06928 0.43105 70 2S -0.00023 0.05880 -0.00125 -0.04789 -0.34229 71 10 H 1S 0.41660 0.19502 0.06860 0.08557 -0.01806 72 2S -0.06554 -0.02922 -0.05977 -0.02477 0.02533 73 11 H 1S -0.41702 0.19367 -0.06542 0.08865 -0.01727 74 2S 0.06566 -0.02879 0.05885 -0.02748 0.02530 75 12 H 1S 0.00059 -0.45262 0.00199 0.05098 -0.01352 76 2S -0.00022 0.04622 -0.00183 -0.06893 -0.18284 71 72 73 74 75 V V V V V Eigenvalues -- 3.17778 3.35749 4.52293 4.64204 4.72638 1 1 C 1S 0.02465 0.05369 -0.19695 0.28490 -0.28643 2 2S -0.08138 -0.14984 1.19502 -1.63202 1.68907 3 2PX 0.11223 0.15520 -0.06033 0.00011 0.05989 4 2PY -0.11225 -0.24965 0.05363 -0.00740 -0.07355 5 2PZ 0.00003 0.00001 -0.00003 0.00004 0.00000 6 3S -0.64297 -1.09453 0.77290 -1.26364 1.71038 7 3PX 0.05900 0.36012 0.12508 -0.13709 -0.10040 8 3PY -0.53215 -0.43009 -0.02466 0.05172 0.07117 9 3PZ -0.00016 0.00015 0.00010 -0.00013 0.00004 10 4XX -0.09662 0.21138 -0.73231 1.08201 -1.12701 11 4YY 0.11600 -0.31799 -0.67912 1.00630 -1.20504 12 4ZZ 0.04572 0.29764 -0.76334 1.11636 -1.08037 13 4XY 0.36824 0.31133 -0.08267 0.02641 0.09458 14 4XZ 0.00008 -0.00019 0.00000 -0.00001 0.00001 15 4YZ 0.00017 0.00009 -0.00004 0.00001 0.00001 16 2 C 1S 0.02926 -0.07425 -0.27034 0.21146 0.18950 17 2S -0.25084 0.24663 1.83880 -1.14066 -1.24683 18 2PX 0.68093 -0.23543 -0.07995 -0.23052 0.10385 19 2PY -0.03201 -0.02886 -0.02344 0.00163 -0.11079 20 2PZ -0.00011 0.00008 0.00000 0.00004 0.00000 21 3S -1.44673 1.33959 0.55794 -1.21522 -0.89051 22 3PX 1.60746 0.23895 0.03826 0.40869 -0.13343 23 3PY -0.50118 -0.81291 0.06664 0.14789 0.17999 24 3PZ -0.00015 0.00004 0.00002 -0.00008 -0.00005 25 4XX -0.96877 0.42093 -1.01586 0.96552 0.75790 26 4YY 0.62907 -0.24648 -1.03543 0.68556 0.83699 27 4ZZ 0.27429 -0.43351 -1.04643 0.79307 0.74496 28 4XY -0.40333 -0.85140 -0.03094 0.09018 -0.10782 29 4XZ 0.00027 -0.00010 -0.00002 -0.00005 0.00005 30 4YZ -0.00002 0.00009 -0.00001 0.00000 -0.00003 31 3 C 1S -0.02924 0.07422 -0.27030 -0.21155 0.18950 32 2S 0.25080 -0.24659 1.83852 1.14128 -1.24689 33 2PX 0.68102 -0.23551 0.08001 -0.23049 -0.10389 34 2PY 0.03206 0.02887 -0.02344 -0.00161 -0.11081 35 2PZ -0.00011 0.00009 0.00000 0.00004 0.00000 36 3S 1.44654 -1.33922 0.55810 1.21542 -0.89061 37 3PX 1.60742 0.23882 -0.03828 0.40865 0.13342 38 3PY 0.50125 0.81284 0.06638 -0.14792 0.17992 39 3PZ -0.00020 0.00004 -0.00004 -0.00009 0.00007 40 4XX 0.96873 -0.42098 -1.01565 -0.96588 0.75784 41 4YY -0.62909 0.24649 -1.03530 -0.68592 0.83709 42 4ZZ -0.27416 0.43337 -1.04629 -0.79343 0.74497 43 4XY -0.40358 -0.85127 0.03090 0.09020 0.10778 44 4XZ -0.00035 0.00011 -0.00002 0.00006 0.00005 45 4YZ -0.00003 0.00004 0.00002 0.00002 0.00003 46 4 C 1S -0.02467 -0.05366 -0.19686 -0.28492 -0.28649 47 2S 0.08141 0.14978 1.19460 1.63207 1.68938 48 2PX 0.11229 0.15509 0.06030 0.00011 -0.05990 49 2PY 0.11237 0.24962 0.05364 0.00741 -0.07356 50 2PZ 0.00003 0.00003 0.00002 0.00001 0.00001 51 3S 0.64319 1.09417 0.77230 1.26368 1.71075 52 3PX 0.05899 0.35988 -0.12513 -0.13701 0.10043 53 3PY 0.53224 0.43009 -0.02479 -0.05179 0.07113 54 3PZ 0.00000 0.00017 -0.00004 -0.00003 -0.00009 55 4XX 0.09642 -0.21152 -0.73205 -1.08204 -1.12722 56 4YY -0.11566 0.31812 -0.67880 -1.00633 -1.20527 57 4ZZ -0.04588 -0.29749 -0.76303 -1.11644 -1.08060 58 4XY 0.36844 0.31110 0.08264 0.02642 -0.09458 59 4XZ -0.00001 0.00013 0.00001 0.00001 0.00000 60 4YZ 0.00005 0.00015 0.00003 0.00002 -0.00002 61 5 H 1S 0.15149 -0.03861 0.07824 0.07167 0.05150 62 2S 0.13411 0.00888 -0.15066 -0.31216 -0.29285 63 6 H 1S -0.04634 0.04986 0.06313 0.08631 0.04332 64 2S 0.01196 -0.03334 -0.23943 -0.33755 -0.26809 65 7 H 1S -0.04630 0.04979 0.06313 0.08631 0.04327 66 2S 0.01185 -0.03322 -0.23945 -0.33759 -0.26813 67 8 H 1S -0.02547 -0.28884 0.11279 0.08790 -0.04646 68 2S 0.02991 0.05800 -0.24878 -0.08833 0.11327 69 9 H 1S 0.02544 0.28883 0.11279 -0.08785 -0.04644 70 2S -0.02994 -0.05804 -0.24888 0.08826 0.11320 71 10 H 1S 0.04637 -0.04992 0.06313 -0.08627 0.04331 72 2S -0.01201 0.03339 -0.23949 0.33746 -0.26806 73 11 H 1S 0.04635 -0.04975 0.06315 -0.08630 0.04325 74 2S -0.01184 0.03319 -0.23957 0.33764 -0.26804 75 12 H 1S -0.15155 0.03865 0.07825 -0.07168 0.05150 76 2S -0.13410 -0.00884 -0.15071 0.31214 -0.29268 76 V Eigenvalues -- 4.91551 1 1 C 1S 0.20662 2 2S -1.19027 3 2PX -0.07855 4 2PY 0.09261 5 2PZ -0.00008 6 3S -1.67676 7 3PX 0.22925 8 3PY -0.04030 9 3PZ 0.00028 10 4XX 0.83432 11 4YY 0.97820 12 4ZZ 0.73563 13 4XY -0.14004 14 4XZ 0.00002 15 4YZ -0.00005 16 2 C 1S -0.27327 17 2S 1.60579 18 2PX 0.22798 19 2PY 0.09164 20 2PZ -0.00008 21 3S 2.08020 22 3PX -0.20758 23 3PY -0.42884 24 3PZ 0.00005 25 4XX -1.46760 26 4YY -1.13180 27 4ZZ -0.98398 28 4XY 0.20500 29 4XZ 0.00007 30 4YZ -0.00001 31 3 C 1S 0.27325 32 2S -1.60556 33 2PX 0.22803 34 2PY -0.09166 35 2PZ -0.00009 36 3S -2.08019 37 3PX -0.20763 38 3PY 0.42893 39 3PZ 0.00011 40 4XX 1.46746 41 4YY 1.13171 42 4ZZ 0.98390 43 4XY 0.20496 44 4XZ -0.00006 45 4YZ -0.00001 46 4 C 1S -0.20660 47 2S 1.19014 48 2PX -0.07853 49 2PY -0.09261 50 2PZ -0.00007 51 3S 1.67669 52 3PX 0.22930 53 3PY 0.04037 54 3PZ 0.00020 55 4XX -0.83421 56 4YY -0.97812 57 4ZZ -0.73555 58 4XY -0.14000 59 4XZ -0.00003 60 4YZ -0.00006 61 5 H 1S 0.03108 62 2S -0.39699 63 6 H 1S -0.00345 64 2S -0.17281 65 7 H 1S -0.00344 66 2S -0.17259 67 8 H 1S -0.06897 68 2S 0.14337 69 9 H 1S 0.06896 70 2S -0.14341 71 10 H 1S 0.00343 72 2S 0.17287 73 11 H 1S 0.00346 74 2S 0.17259 75 12 H 1S -0.03109 76 2S 0.39702 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05781 2 2S -0.08262 0.26155 3 2PX -0.00164 -0.00235 0.37661 4 2PY 0.00266 0.00100 0.00819 0.37309 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.37916 6 3S -0.17262 0.26256 0.01239 -0.01746 0.00000 7 3PX -0.00160 0.00213 0.20031 0.02238 0.00001 8 3PY 0.00063 -0.00081 0.02346 0.18812 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20310 10 4XX -0.00687 0.00586 0.00264 0.00205 -0.00004 11 4YY -0.00639 0.00526 -0.02532 -0.00895 -0.00002 12 4ZZ -0.00750 0.00669 0.02604 0.00287 0.00007 13 4XY -0.00124 0.00191 0.00131 -0.02739 -0.00002 14 4XZ 0.00000 0.00000 -0.00005 -0.00003 0.03189 15 4YZ 0.00000 0.00000 -0.00003 -0.00003 0.00207 16 2 C 1S 0.01200 -0.02321 0.04340 -0.05436 0.00001 17 2S -0.02356 0.04446 -0.08826 0.10648 -0.00003 18 2PX -0.03518 0.06954 -0.10544 0.14014 -0.00002 19 2PY 0.05179 -0.10308 0.15246 -0.18520 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.02637 21 3S 0.00336 0.00663 -0.07087 0.11661 0.00003 22 3PX -0.00283 0.01232 -0.06952 0.03627 -0.00005 23 3PY 0.01134 -0.03199 0.05716 -0.10513 0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01605 25 4XX -0.00152 0.00153 0.00704 0.00588 0.00000 26 4YY -0.00390 0.00597 -0.01246 -0.00075 0.00000 27 4ZZ 0.00112 -0.00264 0.00366 -0.00400 0.00000 28 4XY 0.00643 -0.01156 0.00693 -0.01444 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00861 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00657 31 3 C 1S -0.00339 0.00673 -0.01359 0.00692 0.00000 32 2S 0.00634 -0.01336 0.03164 -0.01394 0.00000 33 2PX 0.01092 -0.02352 0.04077 -0.03131 0.00000 34 2PY -0.00619 0.01265 -0.01467 0.00914 -0.00001 35 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.03013 36 3S 0.00636 -0.01167 0.01858 -0.01910 -0.00006 37 3PX 0.00536 -0.00893 0.01053 -0.02684 -0.00004 38 3PY -0.00595 0.01336 -0.01241 0.02509 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03621 40 4XX 0.00058 -0.00090 -0.00061 -0.00164 0.00000 41 4YY -0.00039 0.00089 -0.00069 0.00172 0.00000 42 4ZZ -0.00042 0.00048 -0.00001 0.00072 0.00000 43 4XY 0.00214 -0.00409 0.00675 -0.00744 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00045 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00048 46 4 C 1S -0.00194 0.00334 -0.00672 0.00039 0.00000 47 2S 0.00334 -0.00667 0.01298 -0.00082 0.00001 48 2PX 0.00672 -0.01298 0.02389 0.00236 0.00001 49 2PY 0.00039 -0.00082 -0.00236 -0.02490 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00039 51 3S 0.00706 -0.01027 0.02684 -0.00095 0.00003 52 3PX 0.00376 -0.00643 0.01593 0.00273 0.00002 53 3PY -0.00103 0.00179 -0.00974 -0.02217 -0.00001 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00269 55 4XX -0.00006 -0.00025 0.00033 -0.00084 0.00000 56 4YY 0.00014 -0.00032 0.00110 0.00218 0.00000 57 4ZZ -0.00042 0.00052 -0.00079 -0.00051 0.00000 58 4XY 0.00011 -0.00029 0.00094 -0.00130 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00111 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00114 61 5 H 1S 0.00212 -0.00398 0.00686 0.01182 0.00001 62 2S -0.00218 0.00271 -0.00765 0.01098 -0.00001 63 6 H 1S -0.00119 0.00211 -0.00363 -0.00276 0.00314 64 2S -0.00183 0.00327 -0.00652 -0.00317 0.00718 65 7 H 1S -0.00119 0.00211 -0.00363 -0.00275 -0.00315 66 2S -0.00182 0.00327 -0.00651 -0.00316 -0.00720 67 8 H 1S -0.00684 0.01409 -0.02027 0.02211 0.00000 68 2S -0.00781 0.01685 -0.03777 0.02865 -0.00002 69 9 H 1S 0.01093 -0.02359 0.01221 -0.04030 0.00001 70 2S 0.01283 -0.02546 0.01929 -0.06503 0.00001 71 10 H 1S -0.05091 0.09352 0.14853 0.00810 -0.20605 72 2S -0.00808 0.02320 0.11988 0.00749 -0.17545 73 11 H 1S -0.05090 0.09351 0.14820 0.00792 0.20630 74 2S -0.00807 0.02319 0.11961 0.00734 0.17565 75 12 H 1S -0.05176 0.09544 -0.13218 -0.21954 -0.00019 76 2S -0.00811 0.02414 -0.10603 -0.17752 -0.00015 6 7 8 9 10 6 3S 0.27221 7 3PX 0.00834 0.10830 8 3PY -0.00742 0.02143 0.09826 9 3PZ 0.00000 0.00001 0.00001 0.10929 10 4XX 0.00603 0.00190 0.00122 -0.00002 0.00032 11 4YY 0.00445 -0.01402 -0.00637 -0.00001 -0.00023 12 4ZZ 0.00805 0.01407 0.00293 0.00004 0.00038 13 4XY 0.00366 -0.00084 -0.01348 -0.00001 -0.00018 14 4XZ 0.00000 -0.00002 -0.00001 0.01748 0.00000 15 4YZ 0.00000 -0.00002 -0.00002 0.00081 0.00000 16 2 C 1S -0.00143 0.01314 -0.01361 0.00000 -0.00178 17 2S 0.01425 -0.03412 0.03005 -0.00001 0.00255 18 2PX 0.06062 -0.06259 0.06127 -0.00001 -0.00468 19 2PY -0.10230 0.06521 -0.09993 0.00003 -0.00571 20 2PZ -0.00002 -0.00002 -0.00003 0.00212 0.00000 21 3S -0.02069 -0.02711 0.03913 0.00002 0.00109 22 3PX 0.00560 -0.03990 0.01056 -0.00003 -0.00239 23 3PY -0.03316 0.02243 -0.05903 0.00001 -0.00255 24 3PZ -0.00002 -0.00002 -0.00003 -0.01863 0.00000 25 4XX 0.00085 0.00481 0.00306 0.00000 0.00039 26 4YY 0.00461 -0.00738 -0.00233 0.00000 -0.00038 27 4ZZ -0.00137 0.00152 -0.00103 0.00000 -0.00007 28 4XY -0.01242 0.00275 -0.00832 0.00000 -0.00045 29 4XZ 0.00000 0.00000 0.00000 0.00542 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00354 0.00000 31 3 C 1S 0.00874 -0.01038 0.00261 0.00000 -0.00105 32 2S -0.01988 0.02442 -0.00450 0.00000 0.00222 33 2PX -0.03148 0.03337 -0.02216 -0.00001 0.00540 34 2PY 0.02684 -0.01327 0.01064 -0.00001 -0.00160 35 2PZ -0.00002 -0.00003 -0.00003 -0.02778 0.00001 36 3S -0.01474 0.01460 -0.00764 -0.00003 0.00127 37 3PX -0.01023 0.00841 -0.01721 -0.00003 0.00174 38 3PY 0.02030 -0.00774 0.01832 0.00001 -0.00029 39 3PZ -0.00002 -0.00002 -0.00003 -0.02930 0.00001 40 4XX -0.00165 0.00027 -0.00171 0.00000 0.00022 41 4YY 0.00145 -0.00094 0.00206 0.00000 -0.00029 42 4ZZ 0.00076 -0.00021 0.00030 0.00000 -0.00004 43 4XY -0.00493 0.00327 -0.00452 0.00000 -0.00012 44 4XZ 0.00000 0.00000 0.00000 -0.00062 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00000 46 4 C 1S 0.00706 -0.00376 -0.00103 -0.00001 -0.00006 47 2S -0.01027 0.00643 0.00179 0.00001 -0.00025 48 2PX -0.02684 0.01592 0.00974 0.00002 -0.00033 49 2PY -0.00095 -0.00273 -0.02217 -0.00001 -0.00084 50 2PZ -0.00001 0.00001 0.00000 0.00269 0.00000 51 3S -0.01311 0.01297 0.00193 0.00002 -0.00044 52 3PX -0.01297 0.00945 0.00675 0.00002 -0.00042 53 3PY 0.00193 -0.00675 -0.01776 -0.00001 -0.00056 54 3PZ -0.00001 0.00001 0.00000 0.00326 0.00000 55 4XX -0.00044 0.00042 -0.00056 0.00000 0.00012 56 4YY -0.00108 0.00070 0.00216 0.00000 -0.00008 57 4ZZ 0.00134 -0.00066 -0.00090 0.00000 0.00002 58 4XY -0.00044 0.00068 -0.00127 0.00000 0.00004 59 4XZ 0.00000 0.00000 0.00000 -0.00119 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00089 0.00000 61 5 H 1S -0.00935 0.00464 0.01527 0.00001 -0.00001 62 2S -0.00056 -0.00379 0.01248 0.00000 -0.00024 63 6 H 1S 0.00604 -0.00312 -0.00422 0.00389 0.00016 64 2S 0.00703 -0.00401 -0.00436 0.00692 0.00032 65 7 H 1S 0.00604 -0.00312 -0.00422 -0.00390 0.00016 66 2S 0.00702 -0.00401 -0.00436 -0.00693 0.00033 67 8 H 1S 0.02167 -0.01347 0.01845 0.00000 -0.00139 68 2S 0.02279 -0.02286 0.01957 -0.00001 -0.00138 69 9 H 1S -0.03817 -0.00014 -0.03700 0.00001 -0.00385 70 2S -0.03177 0.00234 -0.04179 0.00001 -0.00354 71 10 H 1S 0.10053 0.08077 0.01152 -0.11125 0.00343 72 2S 0.02766 0.06494 0.01006 -0.09595 0.00172 73 11 H 1S 0.10053 0.08060 0.01143 0.11138 0.00338 74 2S 0.02766 0.06481 0.00999 0.09606 0.00167 75 12 H 1S 0.10191 -0.08019 -0.11804 -0.00010 -0.00023 76 2S 0.02755 -0.06576 -0.09572 -0.00008 -0.00181 11 12 13 14 15 11 4YY 0.00224 12 4ZZ -0.00172 0.00203 13 4XY 0.00059 -0.00002 0.00212 14 4XZ 0.00000 0.00000 0.00000 0.00299 15 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00019 16 2 C 1S -0.00476 0.00264 0.00635 0.00000 0.00000 17 2S 0.00742 -0.00570 -0.01146 0.00000 0.00000 18 2PX 0.01134 -0.00566 -0.00640 0.00000 0.00000 19 2PY -0.00166 0.00493 0.01399 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00725 0.00728 21 3S 0.00527 -0.00531 -0.01151 0.00001 0.00000 22 3PX 0.00694 -0.00488 -0.00180 0.00000 0.00000 23 3PY 0.00146 0.00148 0.00778 0.00000 0.00000 24 3PZ 0.00000 -0.00001 0.00000 -0.00924 0.00587 25 4XX -0.00072 0.00057 -0.00062 0.00000 0.00000 26 4YY 0.00163 -0.00087 0.00017 0.00000 0.00000 27 4ZZ -0.00038 0.00023 0.00041 0.00000 0.00000 28 4XY 0.00012 -0.00007 0.00094 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00137 -0.00043 30 4YZ 0.00000 0.00000 0.00000 -0.00057 -0.00002 31 3 C 1S 0.00170 -0.00082 0.00040 0.00000 0.00000 32 2S -0.00355 0.00181 -0.00076 0.00000 0.00000 33 2PX -0.00563 0.00209 -0.00264 -0.00001 0.00000 34 2PY 0.00050 -0.00017 0.00097 0.00000 0.00000 35 2PZ 0.00001 -0.00001 0.00000 -0.01185 0.00680 36 3S -0.00219 0.00097 0.00024 -0.00001 0.00000 37 3PX -0.00130 0.00037 0.00013 -0.00001 0.00000 38 3PY -0.00042 0.00006 -0.00084 0.00000 0.00000 39 3PZ 0.00001 -0.00001 0.00000 -0.01088 0.00570 40 4XX 0.00001 -0.00010 -0.00017 0.00000 0.00000 41 4YY 0.00011 0.00000 0.00021 0.00000 0.00000 42 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 43 4XY -0.00006 0.00021 0.00046 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00063 0.00051 45 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00003 46 4 C 1S 0.00014 -0.00042 -0.00011 0.00000 0.00000 47 2S -0.00032 0.00052 0.00029 0.00000 0.00000 48 2PX -0.00110 0.00079 0.00094 0.00000 0.00000 49 2PY 0.00218 -0.00051 0.00130 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00112 -0.00114 51 3S -0.00108 0.00134 0.00044 0.00000 0.00000 52 3PX -0.00070 0.00066 0.00068 0.00000 0.00000 53 3PY 0.00216 -0.00090 0.00127 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00119 -0.00089 55 4XX -0.00008 0.00002 -0.00004 0.00000 0.00000 56 4YY -0.00008 0.00006 0.00001 0.00000 0.00000 57 4ZZ 0.00006 -0.00002 -0.00005 0.00000 0.00000 58 4XY -0.00001 0.00005 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00049 0.00032 60 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00016 61 5 H 1S -0.00101 0.00029 0.00010 0.00000 0.00000 62 2S 0.00019 -0.00048 0.00016 0.00000 0.00000 63 6 H 1S 0.00021 -0.00007 -0.00027 0.00154 -0.00112 64 2S 0.00020 -0.00021 -0.00030 0.00263 -0.00164 65 7 H 1S 0.00022 -0.00007 -0.00027 -0.00154 0.00112 66 2S 0.00020 -0.00021 -0.00030 -0.00264 0.00164 67 8 H 1S 0.00078 -0.00053 0.00015 0.00000 0.00000 68 2S 0.00205 -0.00170 -0.00044 0.00000 0.00000 69 9 H 1S 0.00641 -0.00195 0.00280 0.00000 0.00000 70 2S 0.00446 -0.00101 0.00529 0.00000 0.00000 71 10 H 1S -0.00838 0.01283 0.00082 -0.01804 -0.00061 72 2S -0.00798 0.00897 0.00009 -0.01632 0.00020 73 11 H 1S -0.00838 0.01288 0.00080 0.01803 0.00059 74 2S -0.00798 0.00901 0.00008 0.01631 -0.00022 75 12 H 1S 0.01610 -0.00803 0.01638 0.00001 0.00002 76 2S 0.01241 -0.00800 0.01303 0.00001 0.00002 16 17 18 19 20 16 2 C 1S 2.06037 17 2S -0.09525 0.29140 18 2PX 0.00473 -0.00845 0.40314 19 2PY -0.00163 -0.00229 0.00482 0.37972 20 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.29065 21 3S -0.14889 0.23578 0.01984 0.00937 -0.00004 22 3PX -0.01011 0.02330 0.14862 0.02044 0.00005 23 3PY -0.00345 0.01046 0.01447 0.18515 0.00000 24 3PZ 0.00001 -0.00002 0.00002 0.00001 0.23937 25 4XX -0.00779 0.00952 -0.01337 -0.00348 0.00000 26 4YY -0.00829 0.00879 0.02503 0.01055 0.00000 27 4ZZ 0.00150 -0.01178 -0.00188 -0.00112 0.00001 28 4XY -0.00149 0.00224 -0.00126 0.02686 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01895 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 31 3 C 1S 0.01960 -0.03877 0.08238 0.00448 -0.00002 32 2S -0.03877 0.06833 -0.16124 -0.01019 0.00004 33 2PX -0.08239 0.16125 -0.29504 -0.01109 0.00008 34 2PY 0.00448 -0.01019 0.01110 0.02119 -0.00001 35 2PZ 0.00002 -0.00004 0.00009 0.00002 0.28223 36 3S -0.01216 0.03965 -0.11780 -0.00721 0.00006 37 3PX -0.02024 0.04932 -0.10200 0.00183 0.00007 38 3PY 0.00478 -0.01443 0.00633 -0.02470 0.00000 39 3PZ 0.00001 -0.00002 0.00005 0.00002 0.23636 40 4XX -0.00644 0.01116 -0.01322 0.00024 0.00001 41 4YY 0.00436 -0.01007 0.01293 0.00064 0.00000 42 4ZZ 0.00117 -0.00249 0.00450 -0.00009 -0.00001 43 4XY -0.00019 0.00010 0.00125 0.01290 0.00000 44 4XZ 0.00000 -0.00001 0.00001 0.00000 0.02030 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 46 4 C 1S -0.00339 0.00635 -0.01093 -0.00619 0.00000 47 2S 0.00674 -0.01336 0.02352 0.01265 -0.00001 48 2PX 0.01359 -0.03164 0.04076 0.01467 -0.00002 49 2PY 0.00692 -0.01394 0.03132 0.00913 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03013 51 3S 0.00875 -0.01989 0.03149 0.02684 0.00002 52 3PX 0.01038 -0.02443 0.03337 0.01327 -0.00002 53 3PY 0.00261 -0.00450 0.02217 0.01064 0.00002 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02777 55 4XX -0.00105 0.00222 -0.00540 -0.00160 0.00000 56 4YY 0.00170 -0.00355 0.00563 0.00050 0.00000 57 4ZZ -0.00082 0.00181 -0.00209 -0.00017 0.00001 58 4XY -0.00040 0.00076 -0.00264 -0.00097 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01185 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00681 61 5 H 1S 0.00540 -0.01216 0.01572 0.00618 -0.00002 62 2S 0.00478 -0.00974 0.02406 0.00084 -0.00001 63 6 H 1S -0.00403 0.00996 -0.01345 -0.00183 -0.03702 64 2S -0.00558 0.01250 -0.02213 -0.00772 -0.06010 65 7 H 1S -0.00402 0.00994 -0.01342 -0.00182 0.03705 66 2S -0.00557 0.01247 -0.02209 -0.00770 0.06013 67 8 H 1S 0.01266 -0.02801 0.03423 -0.01207 -0.00001 68 2S 0.01458 -0.02874 0.06110 -0.02339 -0.00001 69 9 H 1S -0.05658 0.10631 0.11871 0.22389 -0.00002 70 2S -0.01214 0.02777 0.09249 0.17845 -0.00001 71 10 H 1S 0.00751 -0.01720 -0.02236 0.01567 0.00675 72 2S 0.01069 -0.02047 -0.03804 0.02900 0.03499 73 11 H 1S 0.00750 -0.01720 -0.02234 0.01568 -0.00675 74 2S 0.01069 -0.02047 -0.03801 0.02902 -0.03501 75 12 H 1S 0.00789 -0.01565 -0.00522 0.03017 0.00001 76 2S 0.00996 -0.02100 0.00015 0.05900 0.00001 21 22 23 24 25 21 3S 0.20148 22 3PX 0.02915 0.06241 23 3PY 0.01122 0.01719 0.09728 24 3PZ -0.00004 0.00005 0.00000 0.20124 25 4XX 0.00709 -0.00512 -0.00241 0.00000 0.00108 26 4YY 0.00835 0.01131 0.00721 0.00000 -0.00087 27 4ZZ -0.00950 -0.00179 -0.00109 0.00001 -0.00031 28 4XY 0.00291 0.00186 0.01443 0.00000 -0.00028 29 4XZ 0.00000 0.00000 0.00000 -0.01657 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00070 0.00000 31 3 C 1S -0.01215 0.02023 0.00478 -0.00001 -0.00644 32 2S 0.03965 -0.04931 -0.01443 0.00003 0.01116 33 2PX 0.11782 -0.10200 -0.00634 0.00004 0.01321 34 2PY -0.00721 -0.00183 -0.02469 -0.00001 0.00024 35 2PZ -0.00006 0.00008 0.00001 0.23636 -0.00001 36 3S 0.01845 -0.03443 -0.01155 0.00005 0.00800 37 3PX 0.03444 -0.03424 0.00426 0.00006 0.00341 38 3PY -0.01155 -0.00426 -0.03103 0.00000 0.00057 39 3PZ -0.00004 0.00007 0.00001 0.20017 -0.00001 40 4XX 0.00800 -0.00341 0.00057 0.00001 0.00074 41 4YY -0.00766 0.00395 -0.00124 0.00000 -0.00043 42 4ZZ -0.00148 0.00115 0.00037 -0.00001 -0.00036 43 4XY 0.00042 0.00156 0.00901 0.00000 -0.00027 44 4XZ -0.00001 0.00001 0.00000 0.01705 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00102 0.00000 46 4 C 1S 0.00636 -0.00536 -0.00595 0.00000 0.00058 47 2S -0.01168 0.00893 0.01337 0.00000 -0.00090 48 2PX -0.01859 0.01053 0.01241 -0.00001 0.00061 49 2PY -0.01910 0.02685 0.02510 0.00000 -0.00163 50 2PZ 0.00003 -0.00002 -0.00001 -0.03621 0.00000 51 3S -0.01476 0.01023 0.02030 0.00002 -0.00165 52 3PX -0.01461 0.00841 0.00774 -0.00001 -0.00027 53 3PY -0.00764 0.01721 0.01832 0.00002 -0.00171 54 3PZ 0.00002 -0.00001 -0.00001 -0.02929 0.00000 55 4XX 0.00128 -0.00174 -0.00029 0.00000 0.00022 56 4YY -0.00220 0.00130 -0.00042 0.00000 0.00001 57 4ZZ 0.00097 -0.00037 0.00006 0.00001 -0.00010 58 4XY -0.00024 0.00013 0.00084 0.00000 0.00017 59 4XZ -0.00001 0.00000 0.00000 0.01088 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00570 0.00000 61 5 H 1S -0.00322 -0.00419 -0.00506 -0.00002 0.00022 62 2S -0.00215 0.00107 -0.00807 0.00000 -0.00025 63 6 H 1S 0.00454 -0.00276 0.00028 -0.03711 -0.00035 64 2S 0.00686 -0.00634 -0.00390 -0.05576 0.00015 65 7 H 1S 0.00449 -0.00272 0.00030 0.03713 -0.00035 66 2S 0.00680 -0.00629 -0.00388 0.05578 0.00015 67 8 H 1S -0.02434 0.00949 -0.03029 -0.00001 0.00068 68 2S -0.02133 0.01814 -0.02876 -0.00001 -0.00150 69 9 H 1S 0.10025 0.06672 0.12047 -0.00001 -0.00285 70 2S 0.03184 0.04846 0.09589 0.00000 -0.00427 71 10 H 1S -0.02467 -0.02569 0.00714 0.02630 0.00372 72 2S -0.01967 -0.02545 0.01018 0.04679 0.00298 73 11 H 1S -0.02462 -0.02569 0.00716 -0.02633 0.00370 74 2S -0.01963 -0.02547 0.01020 -0.04682 0.00297 75 12 H 1S -0.03998 0.01289 0.03612 0.00003 -0.00576 76 2S -0.03146 0.01553 0.04295 0.00003 -0.00557 26 27 28 29 30 26 4YY 0.00249 27 4ZZ -0.00053 0.00050 28 4XY 0.00080 -0.00014 0.00257 29 4XZ 0.00000 0.00000 0.00000 0.00154 30 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00012 31 3 C 1S 0.00436 0.00117 0.00019 0.00000 0.00000 32 2S -0.01007 -0.00249 -0.00010 -0.00001 0.00000 33 2PX -0.01293 -0.00450 0.00125 -0.00001 0.00000 34 2PY 0.00064 -0.00009 -0.01290 0.00000 0.00000 35 2PZ 0.00000 0.00001 0.00000 -0.02030 0.00094 36 3S -0.00766 -0.00148 -0.00042 -0.00001 0.00000 37 3PX -0.00395 -0.00115 0.00156 -0.00001 0.00000 38 3PY -0.00124 0.00037 -0.00901 0.00000 0.00000 39 3PZ 0.00000 0.00001 0.00000 -0.01705 0.00103 40 4XX -0.00043 -0.00036 0.00027 0.00000 0.00000 41 4YY 0.00036 0.00026 -0.00047 0.00000 0.00000 42 4ZZ 0.00026 0.00011 0.00001 0.00000 0.00000 43 4XY 0.00047 -0.00001 0.00193 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00132 0.00003 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00002 46 4 C 1S -0.00039 -0.00042 -0.00214 0.00000 0.00000 47 2S 0.00089 0.00048 0.00409 0.00000 0.00000 48 2PX 0.00069 0.00001 0.00675 0.00000 0.00000 49 2PY 0.00172 0.00072 0.00744 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00045 -0.00048 51 3S 0.00145 0.00076 0.00493 0.00000 0.00000 52 3PX 0.00094 0.00021 0.00327 0.00000 0.00000 53 3PY 0.00206 0.00030 0.00452 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00062 -0.00032 55 4XX -0.00029 -0.00004 0.00012 0.00000 0.00000 56 4YY 0.00011 0.00002 0.00006 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00021 0.00000 0.00000 58 4XY -0.00021 0.00000 0.00046 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00063 0.00007 60 4YZ 0.00000 0.00000 0.00000 -0.00051 0.00003 61 5 H 1S 0.00035 -0.00015 -0.00085 0.00000 0.00000 62 2S 0.00114 -0.00025 -0.00217 0.00000 0.00000 63 6 H 1S -0.00024 0.00013 -0.00093 0.00125 -0.00035 64 2S -0.00077 -0.00002 -0.00163 0.00314 -0.00042 65 7 H 1S -0.00024 0.00013 -0.00093 -0.00125 0.00035 66 2S -0.00077 -0.00001 -0.00163 -0.00314 0.00042 67 8 H 1S -0.00018 0.00037 -0.00969 0.00000 0.00000 68 2S 0.00191 0.00050 -0.00866 0.00000 0.00000 69 9 H 1S 0.01751 -0.00564 0.01738 0.00000 0.00000 70 2S 0.01235 -0.00224 0.01408 0.00000 0.00000 71 10 H 1S -0.00337 0.00049 -0.00195 -0.00610 0.00361 72 2S -0.00435 0.00088 0.00061 -0.00717 0.00313 73 11 H 1S -0.00336 0.00049 -0.00195 0.00611 -0.00361 74 2S -0.00434 0.00088 0.00062 0.00717 -0.00313 75 12 H 1S 0.00810 -0.00002 0.00256 0.00000 0.00000 76 2S 0.00685 0.00032 0.00543 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.06037 32 2S -0.09525 0.29140 33 2PX -0.00472 0.00844 0.40314 34 2PY -0.00163 -0.00229 -0.00482 0.37973 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.29066 36 3S -0.14889 0.23578 -0.01986 0.00938 0.00004 37 3PX 0.01011 -0.02330 0.14862 -0.02043 0.00005 38 3PY -0.00345 0.01047 -0.01446 0.18515 0.00000 39 3PZ -0.00001 0.00002 0.00002 -0.00001 0.23937 40 4XX -0.00779 0.00952 0.01337 -0.00348 0.00000 41 4YY -0.00829 0.00879 -0.02503 0.01055 0.00000 42 4ZZ 0.00150 -0.01178 0.00188 -0.00112 -0.00001 43 4XY 0.00149 -0.00224 -0.00126 -0.02686 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01895 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 46 4 C 1S 0.01200 -0.02356 0.03518 0.05179 0.00000 47 2S -0.02321 0.04446 -0.06954 -0.10308 -0.00001 48 2PX -0.04339 0.08824 -0.10541 -0.15243 -0.00001 49 2PY -0.05437 0.10650 -0.14017 -0.18524 0.00000 50 2PZ -0.00001 0.00003 -0.00003 -0.00004 0.02637 51 3S -0.00143 0.01425 -0.06063 -0.10228 0.00002 52 3PX -0.01314 0.03411 -0.06258 -0.06518 -0.00001 53 3PY -0.01361 0.03006 -0.06128 -0.09994 0.00003 54 3PZ 0.00000 0.00001 -0.00002 -0.00002 0.00212 55 4XX -0.00178 0.00255 0.00469 -0.00571 0.00000 56 4YY -0.00476 0.00743 -0.01134 -0.00167 0.00000 57 4ZZ 0.00264 -0.00570 0.00566 0.00493 0.00000 58 4XY -0.00635 0.01146 -0.00639 -0.01399 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00725 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728 61 5 H 1S 0.00789 -0.01565 0.00521 0.03016 0.00000 62 2S 0.00996 -0.02100 -0.00016 0.05900 0.00001 63 6 H 1S 0.00750 -0.01720 0.02235 0.01568 -0.00675 64 2S 0.01069 -0.02047 0.03803 0.02901 -0.03501 65 7 H 1S 0.00750 -0.01720 0.02235 0.01568 0.00675 66 2S 0.01069 -0.02047 0.03802 0.02902 0.03501 67 8 H 1S -0.05659 0.10632 -0.11870 0.22389 0.00000 68 2S -0.01214 0.02778 -0.09248 0.17843 0.00001 69 9 H 1S 0.01266 -0.02801 -0.03423 -0.01207 0.00001 70 2S 0.01458 -0.02874 -0.06110 -0.02339 0.00002 71 10 H 1S -0.00404 0.00996 0.01346 -0.00183 0.03701 72 2S -0.00558 0.01250 0.02214 -0.00771 0.06009 73 11 H 1S -0.00402 0.00993 0.01341 -0.00182 -0.03706 74 2S -0.00556 0.01246 0.02208 -0.00770 -0.06014 75 12 H 1S 0.00540 -0.01216 -0.01572 0.00617 0.00004 76 2S 0.00477 -0.00974 -0.02405 0.00084 0.00004 36 37 38 39 40 36 3S 0.20147 37 3PX -0.02915 0.06240 38 3PY 0.01123 -0.01718 0.09728 39 3PZ 0.00005 0.00005 0.00000 0.20124 40 4XX 0.00709 0.00512 -0.00241 0.00000 0.00108 41 4YY 0.00835 -0.01131 0.00721 0.00000 -0.00087 42 4ZZ -0.00950 0.00179 -0.00109 -0.00001 -0.00031 43 4XY -0.00291 0.00186 -0.01443 0.00000 0.00028 44 4XZ 0.00000 0.00000 0.00000 0.01657 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00070 0.00000 46 4 C 1S 0.00336 0.00283 0.01134 0.00000 -0.00152 47 2S 0.00663 -0.01232 -0.03199 0.00000 0.00152 48 2PX 0.07082 -0.06951 -0.05713 0.00000 -0.00705 49 2PY 0.11664 -0.03630 -0.10515 0.00000 0.00588 50 2PZ 0.00000 -0.00003 -0.00001 -0.01606 0.00000 51 3S -0.02069 -0.00561 -0.03314 0.00002 0.00085 52 3PX 0.02709 -0.03990 -0.02241 -0.00001 -0.00481 53 3PY 0.03914 -0.01057 -0.05904 0.00003 0.00306 54 3PZ 0.00000 -0.00002 -0.00001 -0.01863 0.00000 55 4XX 0.00108 0.00239 -0.00255 0.00000 0.00039 56 4YY 0.00527 -0.00694 0.00146 0.00000 -0.00072 57 4ZZ -0.00531 0.00488 0.00148 0.00000 0.00057 58 4XY 0.01151 -0.00180 -0.00779 0.00000 0.00062 59 4XZ 0.00000 0.00000 0.00000 0.00924 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00587 0.00000 61 5 H 1S -0.04000 -0.01288 0.03613 -0.00001 -0.00576 62 2S -0.03147 -0.01553 0.04295 0.00000 -0.00557 63 6 H 1S -0.02465 0.02568 0.00715 -0.02631 0.00371 64 2S -0.01965 0.02545 0.01019 -0.04680 0.00298 65 7 H 1S -0.02463 0.02569 0.00715 0.02632 0.00371 66 2S -0.01963 0.02547 0.01019 0.04682 0.00297 67 8 H 1S 0.10026 -0.06671 0.12047 0.00000 -0.00285 68 2S 0.03185 -0.04846 0.09588 0.00000 -0.00427 69 9 H 1S -0.02434 -0.00949 -0.03029 0.00001 0.00068 70 2S -0.02133 -0.01815 -0.02877 0.00001 -0.00150 71 10 H 1S 0.00455 0.00277 0.00028 0.03709 -0.00035 72 2S 0.00687 0.00634 -0.00389 0.05574 0.00015 73 11 H 1S 0.00447 0.00272 0.00031 -0.03714 -0.00035 74 2S 0.00678 0.00628 -0.00387 -0.05579 0.00015 75 12 H 1S -0.00320 0.00419 -0.00506 0.00004 0.00022 76 2S -0.00215 -0.00107 -0.00808 0.00004 -0.00025 41 42 43 44 45 41 4YY 0.00249 42 4ZZ -0.00053 0.00050 43 4XY -0.00080 0.00014 0.00257 44 4XZ 0.00000 0.00000 0.00000 0.00154 45 4YZ 0.00000 0.00000 0.00000 0.00018 0.00012 46 4 C 1S -0.00390 0.00112 -0.00643 0.00000 0.00000 47 2S 0.00597 -0.00264 0.01156 0.00000 0.00000 48 2PX 0.01246 -0.00366 0.00692 0.00000 0.00000 49 2PY -0.00074 -0.00401 0.01445 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00861 -0.00658 51 3S 0.00461 -0.00137 0.01242 0.00000 0.00000 52 3PX 0.00739 -0.00152 0.00275 0.00000 0.00000 53 3PY -0.00233 -0.00103 0.00832 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00542 -0.00354 55 4XX -0.00038 -0.00007 0.00045 0.00000 0.00000 56 4YY 0.00163 -0.00038 -0.00012 0.00000 0.00000 57 4ZZ -0.00087 0.00023 0.00007 0.00000 0.00000 58 4XY -0.00017 -0.00041 0.00094 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00137 0.00057 60 4YZ 0.00000 0.00000 0.00000 0.00043 -0.00002 61 5 H 1S 0.00810 -0.00002 -0.00256 0.00000 0.00000 62 2S 0.00685 0.00032 -0.00543 0.00000 0.00000 63 6 H 1S -0.00336 0.00049 0.00195 -0.00611 -0.00361 64 2S -0.00435 0.00088 -0.00061 -0.00717 -0.00313 65 7 H 1S -0.00336 0.00049 0.00195 0.00611 0.00361 66 2S -0.00435 0.00088 -0.00061 0.00717 0.00313 67 8 H 1S 0.01751 -0.00564 -0.01737 0.00000 0.00000 68 2S 0.01235 -0.00224 -0.01407 0.00000 0.00000 69 9 H 1S -0.00018 0.00037 0.00969 0.00000 0.00000 70 2S 0.00191 0.00050 0.00866 0.00000 0.00000 71 10 H 1S -0.00024 0.00013 0.00093 0.00125 0.00035 72 2S -0.00077 -0.00002 0.00163 0.00314 0.00042 73 11 H 1S -0.00024 0.00013 0.00093 -0.00125 -0.00035 74 2S -0.00077 -0.00001 0.00163 -0.00314 -0.00042 75 12 H 1S 0.00035 -0.00015 0.00086 0.00000 0.00000 76 2S 0.00114 -0.00025 0.00217 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05781 47 2S -0.08262 0.26155 48 2PX 0.00164 0.00235 0.37662 49 2PY 0.00266 0.00100 -0.00819 0.37308 50 2PZ 0.00000 0.00001 -0.00001 0.00000 0.37916 51 3S -0.17262 0.26256 -0.01238 -0.01748 -0.00001 52 3PX 0.00160 -0.00213 0.20031 -0.02238 0.00001 53 3PY 0.00063 -0.00081 -0.02345 0.18811 -0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20310 55 4XX -0.00687 0.00586 -0.00264 0.00204 0.00002 56 4YY -0.00639 0.00526 0.02532 -0.00893 0.00001 57 4ZZ -0.00750 0.00669 -0.02605 0.00286 -0.00003 58 4XY 0.00124 -0.00191 0.00129 0.02740 0.00000 59 4XZ 0.00000 0.00000 0.00002 0.00000 -0.03189 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00206 61 5 H 1S -0.05176 0.09543 0.13224 -0.21950 0.00006 62 2S -0.00810 0.02413 0.10608 -0.17750 0.00004 63 6 H 1S -0.05091 0.09353 -0.14844 0.00798 0.20612 64 2S -0.00808 0.02320 -0.11981 0.00740 0.17550 65 7 H 1S -0.05090 0.09352 -0.14829 0.00796 -0.20623 66 2S -0.00808 0.02320 -0.11970 0.00737 -0.17559 67 8 H 1S 0.01093 -0.02358 -0.01220 -0.04031 -0.00001 68 2S 0.01283 -0.02545 -0.01927 -0.06503 -0.00001 69 9 H 1S -0.00684 0.01410 0.02027 0.02211 0.00000 70 2S -0.00781 0.01686 0.03777 0.02866 0.00001 71 10 H 1S -0.00119 0.00211 0.00363 -0.00277 -0.00314 72 2S -0.00183 0.00327 0.00652 -0.00317 -0.00718 73 11 H 1S -0.00118 0.00211 0.00363 -0.00275 0.00315 74 2S -0.00182 0.00326 0.00651 -0.00315 0.00720 75 12 H 1S 0.00211 -0.00397 -0.00686 0.01182 0.00000 76 2S -0.00218 0.00271 0.00765 0.01099 0.00000 51 52 53 54 55 51 3S 0.27221 52 3PX -0.00834 0.10831 53 3PY -0.00743 -0.02142 0.09824 54 3PZ -0.00001 0.00001 -0.00001 0.10929 55 4XX 0.00603 -0.00190 0.00121 0.00001 0.00032 56 4YY 0.00445 0.01402 -0.00635 0.00001 -0.00023 57 4ZZ 0.00805 -0.01407 0.00292 -0.00002 0.00038 58 4XY -0.00366 -0.00085 0.01349 0.00000 0.00018 59 4XZ 0.00000 0.00001 0.00000 -0.01748 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00081 0.00000 61 5 H 1S 0.10192 0.08022 -0.11801 0.00003 -0.00022 62 2S 0.02756 0.06579 -0.09571 0.00002 -0.00180 63 6 H 1S 0.10053 -0.08072 0.01145 0.11128 0.00341 64 2S 0.02765 -0.06491 0.01001 0.09597 0.00171 65 7 H 1S 0.10053 -0.08065 0.01144 -0.11135 0.00339 66 2S 0.02766 -0.06485 0.01001 -0.09602 0.00169 67 8 H 1S -0.03816 0.00016 -0.03700 0.00000 -0.00385 68 2S -0.03175 -0.00233 -0.04179 -0.00001 -0.00353 69 9 H 1S 0.02167 0.01347 0.01845 0.00000 -0.00139 70 2S 0.02280 0.02286 0.01957 0.00001 -0.00138 71 10 H 1S 0.00604 0.00312 -0.00422 -0.00389 0.00016 72 2S 0.00702 0.00401 -0.00437 -0.00692 0.00033 73 11 H 1S 0.00604 0.00313 -0.00422 0.00390 0.00016 74 2S 0.00702 0.00402 -0.00436 0.00693 0.00033 75 12 H 1S -0.00935 -0.00464 0.01527 -0.00001 -0.00001 76 2S -0.00056 0.00379 0.01249 -0.00001 -0.00024 56 57 58 59 60 56 4YY 0.00224 57 4ZZ -0.00172 0.00203 58 4XY -0.00059 0.00002 0.00212 59 4XZ 0.00000 0.00000 0.00000 0.00299 60 4YZ 0.00000 0.00000 0.00000 0.00006 0.00019 61 5 H 1S 0.01609 -0.00803 -0.01638 0.00000 -0.00001 62 2S 0.01240 -0.00800 -0.01304 0.00000 -0.00001 63 6 H 1S -0.00838 0.01285 -0.00081 -0.01804 0.00060 64 2S -0.00798 0.00898 -0.00008 -0.01632 -0.00021 65 7 H 1S -0.00837 0.01287 -0.00080 0.01803 -0.00060 66 2S -0.00798 0.00900 -0.00008 0.01631 0.00022 67 8 H 1S 0.00641 -0.00195 -0.00281 0.00000 0.00000 68 2S 0.00446 -0.00101 -0.00529 0.00000 0.00000 69 9 H 1S 0.00078 -0.00053 -0.00015 0.00000 0.00000 70 2S 0.00205 -0.00170 0.00044 0.00000 0.00000 71 10 H 1S 0.00022 -0.00007 0.00027 0.00154 0.00112 72 2S 0.00020 -0.00021 0.00030 0.00263 0.00164 73 11 H 1S 0.00022 -0.00007 0.00027 -0.00154 -0.00112 74 2S 0.00020 -0.00021 0.00030 -0.00264 -0.00164 75 12 H 1S -0.00101 0.00029 -0.00010 0.00000 0.00000 76 2S 0.00019 -0.00048 -0.00016 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.20823 62 2S 0.14988 0.11871 63 6 H 1S -0.02070 -0.03625 0.20667 64 2S -0.03680 -0.03516 0.15513 0.12994 65 7 H 1S -0.02070 -0.03625 -0.02063 -0.04269 0.20667 66 2S -0.03680 -0.03515 -0.04268 -0.04806 0.15513 67 8 H 1S 0.02211 0.03666 -0.00927 -0.00602 -0.00926 68 2S 0.03103 0.04147 -0.00643 -0.00297 -0.00641 69 9 H 1S 0.00159 0.00081 -0.00369 -0.00892 -0.00369 70 2S 0.00502 0.00287 -0.00963 -0.01372 -0.00963 71 10 H 1S 0.00125 -0.00223 -0.00516 -0.00950 0.00448 72 2S 0.00250 -0.00225 -0.00950 -0.01548 0.00782 73 11 H 1S 0.00125 -0.00223 0.00448 0.00782 -0.00517 74 2S 0.00249 -0.00226 0.00782 0.01286 -0.00951 75 12 H 1S -0.00492 0.00197 0.00125 0.00249 0.00126 76 2S 0.00197 0.00500 -0.00224 -0.00226 -0.00222 66 67 68 69 70 66 2S 0.12996 67 8 H 1S -0.00601 0.20960 68 2S -0.00295 0.14649 0.11321 69 9 H 1S -0.00892 -0.02126 -0.01710 0.20960 70 2S -0.01371 -0.01710 -0.01348 0.14651 0.11323 71 10 H 1S 0.00782 -0.00369 -0.00963 -0.00928 -0.00644 72 2S 0.01285 -0.00892 -0.01371 -0.00603 -0.00298 73 11 H 1S -0.00952 -0.00368 -0.00963 -0.00925 -0.00640 74 2S -0.01550 -0.00891 -0.01371 -0.00600 -0.00294 75 12 H 1S 0.00250 0.00159 0.00501 0.02211 0.03103 76 2S -0.00224 0.00080 0.00286 0.03666 0.04147 71 72 73 74 75 71 10 H 1S 0.20667 72 2S 0.15513 0.12994 73 11 H 1S -0.02063 -0.04269 0.20667 74 2S -0.04268 -0.04806 0.15513 0.12996 75 12 H 1S -0.02070 -0.03679 -0.02070 -0.03680 0.20823 76 2S -0.03625 -0.03516 -0.03625 -0.03516 0.14987 76 76 2S 0.11870 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05781 2 2S -0.01810 0.26155 3 2PX 0.00000 0.00000 0.37661 4 2PY 0.00000 0.00000 0.00000 0.37309 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37916 6 3S -0.03181 0.21327 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11412 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10718 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11572 10 4XX -0.00054 0.00416 0.00000 0.00000 0.00000 11 4YY -0.00051 0.00374 0.00000 0.00000 0.00000 12 4ZZ -0.00059 0.00475 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 -0.00021 -0.00059 -0.00095 0.00000 17 2S -0.00021 0.00603 0.01102 0.01722 0.00000 18 2PX -0.00047 0.00868 0.00586 0.02328 0.00000 19 2PY -0.00091 0.01667 0.02532 0.02642 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00191 21 3S 0.00017 0.00195 0.00995 0.02121 0.00000 22 3PX -0.00019 0.00387 -0.00288 0.00733 0.00000 23 3PY -0.00100 0.01303 0.01154 0.00677 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00317 25 4XX -0.00001 0.00019 -0.00042 0.00110 0.00000 26 4YY -0.00006 0.00103 0.00252 -0.00011 0.00000 27 4ZZ 0.00000 -0.00015 -0.00021 -0.00030 0.00000 28 4XY -0.00012 0.00181 0.00069 0.00258 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00062 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00015 -0.00003 0.00000 33 2PX 0.00000 -0.00011 -0.00037 -0.00016 0.00000 34 2PY 0.00000 -0.00003 -0.00008 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00003 -0.00050 -0.00087 -0.00047 0.00000 37 3PX 0.00008 -0.00101 -0.00106 -0.00180 0.00000 38 3PY 0.00004 -0.00079 -0.00083 -0.00021 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00005 0.00002 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 -0.00001 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00009 -0.00034 0.00000 0.00000 52 3PX 0.00001 -0.00020 -0.00068 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00011 0.00000 54 3PZ 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00007 0.00024 -0.00013 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00001 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00006 0.00017 0.00010 0.00000 69 9 H 1S 0.00000 -0.00014 -0.00003 -0.00051 0.00000 70 2S 0.00016 -0.00247 -0.00038 -0.00658 0.00000 71 10 H 1S -0.00163 0.02528 0.03238 0.00004 0.06054 72 2S -0.00074 0.01099 0.01897 0.00003 0.03743 73 11 H 1S -0.00163 0.02527 0.03223 0.00004 0.06069 74 2S -0.00074 0.01098 0.01889 0.00003 0.03752 75 12 H 1S -0.00169 0.02605 0.02414 0.07028 0.00000 76 2S -0.00075 0.01148 0.01396 0.04097 0.00000 6 7 8 9 10 6 3S 0.27221 7 3PX 0.00000 0.10830 8 3PY 0.00000 0.00000 0.09826 9 3PZ 0.00000 0.00000 0.00000 0.10929 10 4XX 0.00380 0.00000 0.00000 0.00000 0.00032 11 4YY 0.00280 0.00000 0.00000 0.00000 -0.00008 12 4ZZ 0.00507 0.00000 0.00000 0.00000 0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00007 -0.00090 -0.00121 0.00000 -0.00002 17 2S 0.00420 0.01072 0.01223 0.00000 0.00032 18 2PX 0.00851 -0.00259 0.01237 0.00000 -0.00028 19 2PY 0.01861 0.01317 0.00644 0.00000 0.00106 20 2PZ 0.00000 0.00000 0.00000 0.00042 0.00000 21 3S -0.01050 0.00979 0.01831 0.00000 0.00026 22 3PX 0.00202 -0.01000 0.00352 0.00000 -0.00044 23 3PY 0.01552 0.00747 -0.00449 0.00000 0.00094 24 3PZ 0.00000 0.00000 0.00000 -0.00946 0.00000 25 4XX 0.00021 -0.00088 0.00113 0.00000 0.00002 26 4YY 0.00123 0.00231 -0.00064 0.00000 -0.00009 27 4ZZ -0.00028 -0.00037 -0.00032 0.00000 0.00000 28 4XY 0.00101 -0.00005 0.00030 0.00000 0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00048 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00041 0.00000 31 3 C 1S 0.00004 0.00015 0.00002 0.00000 0.00000 32 2S -0.00085 -0.00275 -0.00027 0.00000 0.00001 33 2PX -0.00148 -0.00336 -0.00149 0.00000 0.00004 34 2PY -0.00066 -0.00089 -0.00009 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00074 0.00000 36 3S -0.00207 -0.00360 -0.00099 0.00000 0.00006 37 3PX -0.00252 -0.00245 -0.00391 0.00000 0.00020 38 3PY -0.00263 -0.00176 0.00039 0.00000 0.00002 39 3PZ 0.00000 0.00000 0.00000 -0.00411 0.00000 40 4XX -0.00008 -0.00003 -0.00013 0.00000 0.00000 41 4YY 0.00005 0.00009 0.00007 0.00000 0.00000 42 4ZZ 0.00002 0.00002 0.00001 0.00000 0.00000 43 4XY 0.00012 0.00018 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00009 -0.00020 0.00000 0.00000 0.00000 48 2PX -0.00034 -0.00068 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S -0.00063 -0.00153 0.00000 0.00000 -0.00001 52 3PX -0.00153 -0.00230 0.00000 0.00000 -0.00002 53 3PY 0.00000 0.00000 -0.00085 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000 55 4XX -0.00001 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00014 -0.00023 -0.00027 0.00000 0.00000 62 2S -0.00006 0.00075 -0.00089 0.00000 -0.00001 63 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 64 2S 0.00007 0.00012 0.00000 0.00005 0.00000 65 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S 0.00007 0.00012 0.00000 0.00005 0.00000 67 8 H 1S 0.00004 0.00008 0.00009 0.00000 0.00000 68 2S 0.00062 0.00129 0.00087 0.00000 -0.00001 69 9 H 1S -0.00247 0.00000 -0.00643 0.00000 -0.00001 70 2S -0.00767 -0.00018 -0.01651 0.00000 -0.00022 71 10 H 1S 0.03769 0.02476 0.00008 0.04597 0.00081 72 2S 0.01942 0.02258 0.00008 0.04496 0.00065 73 11 H 1S 0.03768 0.02465 0.00008 0.04608 0.00079 74 2S 0.01942 0.02248 0.00008 0.04507 0.00063 75 12 H 1S 0.03837 0.02046 0.05279 0.00000 -0.00005 76 2S 0.01939 0.01899 0.04846 0.00000 -0.00067 11 12 13 14 15 11 4YY 0.00224 12 4ZZ -0.00057 0.00203 13 4XY 0.00000 0.00000 0.00212 14 4XZ 0.00000 0.00000 0.00000 0.00299 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 16 2 C 1S -0.00007 0.00000 -0.00012 0.00000 0.00000 17 2S 0.00129 -0.00032 0.00180 0.00000 0.00000 18 2PX 0.00229 -0.00033 0.00064 0.00000 0.00000 19 2PY 0.00026 -0.00037 0.00250 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00052 0.00068 21 3S 0.00140 -0.00109 0.00094 0.00000 0.00000 22 3PX 0.00217 -0.00118 -0.00003 0.00000 0.00000 23 3PY -0.00040 -0.00046 0.00028 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00082 0.00067 25 4XX -0.00017 0.00003 0.00006 0.00000 0.00000 26 4YY 0.00024 -0.00006 -0.00004 0.00000 0.00000 27 4ZZ -0.00003 0.00001 -0.00003 0.00000 0.00000 28 4XY -0.00003 0.00000 0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00005 30 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00002 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S -0.00007 0.00002 -0.00001 0.00000 0.00000 37 3PX -0.00012 0.00003 -0.00001 0.00000 0.00000 38 3PY 0.00001 0.00000 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00028 0.00008 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00001 0.00000 0.00000 0.00000 52 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00008 0.00000 -0.00001 0.00000 0.00000 70 2S 0.00052 -0.00006 -0.00010 0.00000 0.00000 71 10 H 1S -0.00097 0.00427 0.00000 0.00502 0.00000 72 2S -0.00279 0.00360 0.00000 0.00110 0.00000 73 11 H 1S -0.00097 0.00429 0.00000 0.00501 0.00000 74 2S -0.00279 0.00362 0.00000 0.00109 0.00000 75 12 H 1S 0.00599 -0.00094 0.00412 0.00000 0.00000 76 2S 0.00511 -0.00281 0.00078 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.06037 17 2S -0.02087 0.29140 18 2PX 0.00000 0.00000 0.40314 19 2PY 0.00000 0.00000 0.00000 0.37972 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.29065 21 3S -0.02744 0.19152 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08468 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10549 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13638 25 4XX -0.00062 0.00676 0.00000 0.00000 0.00000 26 4YY -0.00066 0.00624 0.00000 0.00000 0.00000 27 4ZZ 0.00012 -0.00837 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 -0.00076 -0.00355 0.00000 0.00000 32 2S -0.00076 0.01398 0.04571 0.00000 0.00000 33 2PX -0.00355 0.04571 0.09867 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00247 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.03291 36 3S -0.00079 0.01429 0.02990 0.00000 0.00000 37 3PX -0.00263 0.02776 0.01732 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00601 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05755 40 4XX -0.00034 0.00375 0.00548 0.00000 0.00000 41 4YY 0.00001 -0.00094 -0.00185 0.00000 0.00000 42 4ZZ 0.00000 -0.00023 -0.00064 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00238 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00375 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 -0.00003 -0.00011 -0.00003 0.00000 48 2PX 0.00000 -0.00015 -0.00037 -0.00008 0.00000 49 2PY 0.00000 -0.00004 -0.00016 -0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S 0.00004 -0.00085 -0.00148 -0.00066 0.00000 52 3PX 0.00015 -0.00275 -0.00336 -0.00089 0.00000 53 3PY 0.00002 -0.00027 -0.00149 -0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00074 55 4XX 0.00000 0.00001 0.00004 0.00001 0.00000 56 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00000 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 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 62 2S 0.00001 -0.00029 -0.00058 -0.00003 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00009 0.00022 0.00003 -0.00018 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00009 0.00022 0.00003 -0.00018 67 8 H 1S 0.00000 -0.00028 -0.00063 -0.00012 0.00000 68 2S 0.00023 -0.00346 -0.00660 -0.00133 0.00000 69 9 H 1S -0.00186 0.02912 0.02008 0.07356 0.00000 70 2S -0.00112 0.01323 0.01125 0.04216 0.00000 71 10 H 1S 0.00000 -0.00013 -0.00026 -0.00014 -0.00004 72 2S 0.00015 -0.00218 -0.00309 -0.00176 -0.00159 73 11 H 1S 0.00000 -0.00013 -0.00026 -0.00014 -0.00004 74 2S 0.00015 -0.00218 -0.00308 -0.00176 -0.00159 75 12 H 1S 0.00000 -0.00010 -0.00001 -0.00043 0.00000 76 2S 0.00013 -0.00215 0.00000 -0.00625 0.00000 21 22 23 24 25 21 3S 0.20148 22 3PX 0.00000 0.06241 23 3PY 0.00000 0.00000 0.09728 24 3PZ 0.00000 0.00000 0.00000 0.20124 25 4XX 0.00447 0.00000 0.00000 0.00000 0.00108 26 4YY 0.00526 0.00000 0.00000 0.00000 -0.00029 27 4ZZ -0.00599 0.00000 0.00000 0.00000 -0.00010 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 -0.00079 -0.00263 0.00000 0.00000 -0.00034 32 2S 0.01429 0.02776 0.00000 0.00000 0.00375 33 2PX 0.02991 0.01732 0.00000 0.00000 0.00548 34 2PY 0.00000 0.00000 -0.00601 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.05755 0.00000 36 3S 0.01071 0.02085 0.00000 0.00000 0.00283 37 3PX 0.02085 0.00173 0.00000 0.00000 0.00144 38 3PY 0.00000 0.00000 -0.01802 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.11625 0.00000 40 4XX 0.00283 0.00144 0.00000 0.00000 0.00036 41 4YY -0.00197 -0.00175 0.00000 0.00000 -0.00007 42 4ZZ -0.00038 -0.00051 0.00000 0.00000 -0.00006 43 4XY 0.00000 0.00000 0.00145 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00275 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00003 0.00008 0.00004 0.00000 0.00000 47 2S -0.00050 -0.00101 -0.00079 0.00000 0.00000 48 2PX -0.00087 -0.00106 -0.00083 0.00000 0.00000 49 2PY -0.00047 -0.00180 -0.00021 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 51 3S -0.00207 -0.00252 -0.00263 0.00000 -0.00008 52 3PX -0.00360 -0.00245 -0.00176 0.00000 -0.00003 53 3PY -0.00099 -0.00391 0.00039 0.00000 -0.00013 54 3PZ 0.00000 0.00000 0.00000 -0.00411 0.00000 55 4XX 0.00007 0.00020 0.00002 0.00000 0.00000 56 4YY -0.00007 -0.00012 0.00001 0.00000 0.00000 57 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 58 4XY -0.00001 -0.00001 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00028 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 61 5 H 1S -0.00006 0.00016 0.00024 0.00000 0.00000 62 2S -0.00024 -0.00015 0.00143 0.00000 -0.00001 63 6 H 1S 0.00002 0.00004 0.00000 -0.00016 0.00000 64 2S 0.00030 0.00061 0.00015 -0.00163 0.00000 65 7 H 1S 0.00002 0.00004 0.00000 -0.00016 0.00000 66 2S 0.00030 0.00061 0.00015 -0.00163 0.00000 67 8 H 1S -0.00200 -0.00179 -0.00300 0.00000 0.00001 68 2S -0.00596 -0.00708 -0.00590 0.00000 -0.00019 69 9 H 1S 0.03781 0.01573 0.05516 0.00000 -0.00054 70 2S 0.02244 0.01293 0.04966 0.00000 -0.00157 71 10 H 1S -0.00177 -0.00360 -0.00075 -0.00207 0.00003 72 2S -0.00506 -0.00779 -0.00233 -0.00803 0.00030 73 11 H 1S -0.00177 -0.00360 -0.00075 -0.00207 0.00003 74 2S -0.00505 -0.00779 -0.00233 -0.00805 0.00030 75 12 H 1S -0.00274 0.00041 -0.00660 0.00000 -0.00001 76 2S -0.00787 0.00111 -0.01742 0.00000 -0.00037 26 27 28 29 30 26 4YY 0.00249 27 4ZZ -0.00018 0.00050 28 4XY 0.00000 0.00000 0.00257 29 4XZ 0.00000 0.00000 0.00000 0.00154 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 31 3 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 32 2S -0.00094 -0.00023 0.00000 0.00000 0.00000 33 2PX -0.00185 -0.00064 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00238 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00375 0.00000 36 3S -0.00197 -0.00038 0.00000 0.00000 0.00000 37 3PX -0.00175 -0.00051 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00145 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00275 0.00000 40 4XX -0.00007 -0.00006 0.00000 0.00000 0.00000 41 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00061 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00042 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 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00005 0.00002 0.00012 0.00000 0.00000 52 3PX 0.00009 0.00002 0.00018 0.00000 0.00000 53 3PY 0.00007 0.00001 0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00004 0.00000 -0.00005 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00013 0.00000 0.00000 68 2S 0.00018 0.00004 0.00040 0.00000 0.00000 69 9 H 1S 0.00675 -0.00066 0.00415 0.00000 0.00000 70 2S 0.00513 -0.00079 0.00080 0.00000 0.00000 71 10 H 1S -0.00002 0.00000 0.00002 0.00004 0.00002 72 2S -0.00038 0.00007 -0.00003 0.00023 0.00007 73 11 H 1S -0.00002 0.00000 0.00002 0.00004 0.00002 74 2S -0.00037 0.00007 -0.00003 0.00023 0.00007 75 12 H 1S 0.00011 0.00000 -0.00001 0.00000 0.00000 76 2S 0.00084 0.00002 -0.00010 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.06037 32 2S -0.02087 0.29140 33 2PX 0.00000 0.00000 0.40314 34 2PY 0.00000 0.00000 0.00000 0.37973 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.29066 36 3S -0.02744 0.19151 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08468 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10549 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13638 40 4XX -0.00062 0.00676 0.00000 0.00000 0.00000 41 4YY -0.00066 0.00625 0.00000 0.00000 0.00000 42 4ZZ 0.00012 -0.00837 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 -0.00021 -0.00047 -0.00091 0.00000 47 2S -0.00021 0.00603 0.00868 0.01667 0.00000 48 2PX -0.00059 0.01101 0.00586 0.02531 0.00000 49 2PY -0.00095 0.01723 0.02328 0.02643 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00191 51 3S -0.00007 0.00420 0.00851 0.01861 0.00000 52 3PX -0.00090 0.01072 -0.00260 0.01316 0.00000 53 3PY -0.00121 0.01224 0.01238 0.00644 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00042 55 4XX -0.00002 0.00032 -0.00028 0.00106 0.00000 56 4YY -0.00007 0.00129 0.00229 0.00026 0.00000 57 4ZZ 0.00000 -0.00032 -0.00033 -0.00037 0.00000 58 4XY -0.00012 0.00180 0.00064 0.00250 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00052 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 61 5 H 1S 0.00000 -0.00010 -0.00001 -0.00043 0.00000 62 2S 0.00013 -0.00215 0.00000 -0.00625 0.00000 63 6 H 1S 0.00000 -0.00013 -0.00026 -0.00014 -0.00004 64 2S 0.00015 -0.00218 -0.00308 -0.00176 -0.00159 65 7 H 1S 0.00000 -0.00013 -0.00026 -0.00014 -0.00004 66 2S 0.00015 -0.00218 -0.00308 -0.00176 -0.00159 67 8 H 1S -0.00186 0.02912 0.02008 0.07357 0.00000 68 2S -0.00112 0.01323 0.01125 0.04216 0.00000 69 9 H 1S 0.00000 -0.00028 -0.00063 -0.00012 0.00000 70 2S 0.00023 -0.00346 -0.00660 -0.00133 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00009 0.00022 0.00003 -0.00018 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00009 0.00022 0.00003 -0.00018 75 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 2S 0.00001 -0.00029 -0.00058 -0.00002 0.00000 36 37 38 39 40 36 3S 0.20147 37 3PX 0.00000 0.06240 38 3PY 0.00000 0.00000 0.09728 39 3PZ 0.00000 0.00000 0.00000 0.20124 40 4XX 0.00447 0.00000 0.00000 0.00000 0.00108 41 4YY 0.00526 0.00000 0.00000 0.00000 -0.00029 42 4ZZ -0.00599 0.00000 0.00000 0.00000 -0.00010 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 0.00017 -0.00019 -0.00100 0.00000 -0.00001 47 2S 0.00195 0.00387 0.01303 0.00000 0.00019 48 2PX 0.00994 -0.00288 0.01154 0.00000 -0.00042 49 2PY 0.02122 0.00733 0.00678 0.00000 0.00109 50 2PZ 0.00000 0.00000 0.00000 -0.00317 0.00000 51 3S -0.01050 0.00203 0.01551 0.00000 0.00021 52 3PX 0.00978 -0.01000 0.00746 0.00000 -0.00088 53 3PY 0.01832 0.00352 -0.00449 0.00000 0.00113 54 3PZ 0.00000 0.00000 0.00000 -0.00946 0.00000 55 4XX 0.00026 -0.00044 0.00094 0.00000 0.00002 56 4YY 0.00140 0.00217 -0.00040 0.00000 -0.00017 57 4ZZ -0.00109 -0.00118 -0.00046 0.00000 0.00003 58 4XY 0.00094 -0.00003 0.00028 0.00000 0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00082 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00067 0.00000 61 5 H 1S -0.00274 0.00041 -0.00660 0.00000 -0.00001 62 2S -0.00788 0.00111 -0.01743 0.00000 -0.00037 63 6 H 1S -0.00177 -0.00360 -0.00075 -0.00207 0.00003 64 2S -0.00506 -0.00779 -0.00233 -0.00804 0.00030 65 7 H 1S -0.00177 -0.00360 -0.00075 -0.00207 0.00003 66 2S -0.00505 -0.00779 -0.00233 -0.00805 0.00030 67 8 H 1S 0.03782 0.01573 0.05516 0.00000 -0.00054 68 2S 0.02244 0.01292 0.04966 0.00000 -0.00157 69 9 H 1S -0.00200 -0.00179 -0.00300 0.00000 0.00001 70 2S -0.00596 -0.00708 -0.00590 0.00000 -0.00019 71 10 H 1S 0.00002 0.00004 0.00000 -0.00016 0.00000 72 2S 0.00030 0.00061 0.00015 -0.00163 0.00000 73 11 H 1S 0.00002 0.00004 0.00000 -0.00016 0.00000 74 2S 0.00030 0.00061 0.00015 -0.00163 0.00000 75 12 H 1S -0.00006 0.00016 0.00024 0.00000 0.00000 76 2S -0.00023 -0.00015 0.00143 0.00000 -0.00001 41 42 43 44 45 41 4YY 0.00249 42 4ZZ -0.00018 0.00050 43 4XY 0.00000 0.00000 0.00257 44 4XZ 0.00000 0.00000 0.00000 0.00154 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 46 4 C 1S -0.00006 0.00000 -0.00012 0.00000 0.00000 47 2S 0.00103 -0.00015 0.00181 0.00000 0.00000 48 2PX 0.00252 -0.00021 0.00069 0.00000 0.00000 49 2PY -0.00011 -0.00030 0.00258 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00062 0.00062 51 3S 0.00123 -0.00028 0.00101 0.00000 0.00000 52 3PX 0.00231 -0.00037 -0.00005 0.00000 0.00000 53 3PY -0.00064 -0.00032 0.00030 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00048 0.00041 55 4XX -0.00009 0.00000 0.00005 0.00000 0.00000 56 4YY 0.00024 -0.00003 -0.00003 0.00000 0.00000 57 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 58 4XY -0.00004 -0.00003 0.00016 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00007 60 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 61 5 H 1S 0.00011 0.00000 -0.00001 0.00000 0.00000 62 2S 0.00084 0.00002 -0.00010 0.00000 0.00000 63 6 H 1S -0.00002 0.00000 0.00002 0.00004 0.00002 64 2S -0.00038 0.00007 -0.00003 0.00023 0.00007 65 7 H 1S -0.00002 0.00000 0.00002 0.00004 0.00002 66 2S -0.00037 0.00007 -0.00003 0.00023 0.00007 67 8 H 1S 0.00675 -0.00066 0.00415 0.00000 0.00000 68 2S 0.00513 -0.00079 0.00080 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00013 0.00000 0.00000 70 2S 0.00018 0.00004 0.00040 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00004 0.00000 -0.00005 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05781 47 2S -0.01810 0.26155 48 2PX 0.00000 0.00000 0.37662 49 2PY 0.00000 0.00000 0.00000 0.37308 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.37916 51 3S -0.03181 0.21327 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11413 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10718 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11571 55 4XX -0.00054 0.00416 0.00000 0.00000 0.00000 56 4YY -0.00051 0.00374 0.00000 0.00000 0.00000 57 4ZZ -0.00059 0.00475 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 H 1S -0.00169 0.02604 0.02417 0.07026 0.00000 62 2S -0.00075 0.01148 0.01398 0.04096 0.00000 63 6 H 1S -0.00163 0.02528 0.03234 0.00004 0.06059 64 2S -0.00074 0.01099 0.01895 0.00003 0.03745 65 7 H 1S -0.00163 0.02527 0.03227 0.00004 0.06065 66 2S -0.00074 0.01099 0.01891 0.00003 0.03749 67 8 H 1S 0.00000 -0.00014 -0.00003 -0.00051 0.00000 68 2S 0.00016 -0.00247 -0.00038 -0.00658 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00006 0.00017 0.00010 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00001 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00001 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00007 0.00024 -0.00013 0.00000 51 52 53 54 55 51 3S 0.27221 52 3PX 0.00000 0.10831 53 3PY 0.00000 0.00000 0.09824 54 3PZ 0.00000 0.00000 0.00000 0.10929 55 4XX 0.00380 0.00000 0.00000 0.00000 0.00032 56 4YY 0.00280 0.00000 0.00000 0.00000 -0.00008 57 4ZZ 0.00507 0.00000 0.00000 0.00000 0.00013 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 H 1S 0.03838 0.02048 0.05277 0.00000 -0.00004 62 2S 0.01940 0.01901 0.04844 0.00000 -0.00067 63 6 H 1S 0.03768 0.02473 0.00008 0.04600 0.00080 64 2S 0.01941 0.02255 0.00008 0.04499 0.00064 65 7 H 1S 0.03768 0.02468 0.00008 0.04605 0.00080 66 2S 0.01942 0.02251 0.00008 0.04504 0.00064 67 8 H 1S -0.00246 0.00001 -0.00642 0.00000 -0.00001 68 2S -0.00766 -0.00018 -0.01650 0.00000 -0.00022 69 9 H 1S 0.00004 0.00008 0.00009 0.00000 0.00000 70 2S 0.00062 0.00129 0.00087 0.00000 -0.00001 71 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S 0.00007 0.00012 0.00000 0.00005 0.00000 73 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 74 2S 0.00007 0.00012 0.00000 0.00005 0.00000 75 12 H 1S -0.00014 -0.00023 -0.00027 0.00000 0.00000 76 2S -0.00006 0.00075 -0.00089 0.00000 -0.00001 56 57 58 59 60 56 4YY 0.00224 57 4ZZ -0.00057 0.00203 58 4XY 0.00000 0.00000 0.00212 59 4XZ 0.00000 0.00000 0.00000 0.00299 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 61 5 H 1S 0.00599 -0.00094 0.00413 0.00000 0.00000 62 2S 0.00511 -0.00281 0.00078 0.00000 0.00000 63 6 H 1S -0.00097 0.00427 0.00000 0.00502 0.00000 64 2S -0.00279 0.00361 0.00000 0.00109 0.00000 65 7 H 1S -0.00097 0.00428 0.00000 0.00502 0.00000 66 2S -0.00279 0.00362 0.00000 0.00109 0.00000 67 8 H 1S 0.00008 0.00000 -0.00001 0.00000 0.00000 68 2S 0.00052 -0.00006 -0.00010 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.20823 62 2S 0.09866 0.11871 63 6 H 1S -0.00040 -0.00552 0.20667 64 2S -0.00560 -0.01430 0.10212 0.12994 65 7 H 1S -0.00040 -0.00552 -0.00041 -0.00658 0.20667 66 2S -0.00560 -0.01429 -0.00658 -0.01969 0.10212 67 8 H 1S 0.00000 0.00027 0.00000 -0.00019 0.00000 68 2S 0.00023 0.00257 -0.00020 -0.00046 -0.00020 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00004 0.00000 -0.00010 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00006 0.00000 -0.00002 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00006 0.00000 0.00004 0.00000 75 12 H 1S -0.00002 0.00017 0.00000 0.00000 0.00000 76 2S 0.00017 0.00141 0.00000 -0.00006 0.00000 66 67 68 69 70 66 2S 0.12996 67 8 H 1S -0.00019 0.20960 68 2S -0.00045 0.09644 0.11321 69 9 H 1S 0.00000 -0.00003 -0.00087 0.20960 70 2S -0.00010 -0.00087 -0.00278 0.09644 0.11323 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 72 2S 0.00004 0.00000 -0.00010 -0.00019 -0.00046 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 74 2S -0.00002 0.00000 -0.00010 -0.00019 -0.00045 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00023 76 2S -0.00006 0.00000 0.00004 0.00027 0.00257 71 72 73 74 75 71 10 H 1S 0.20667 72 2S 0.10212 0.12994 73 11 H 1S -0.00041 -0.00658 0.20667 74 2S -0.00658 -0.01969 0.10212 0.12996 75 12 H 1S -0.00040 -0.00560 -0.00040 -0.00560 0.20823 76 2S -0.00552 -0.01429 -0.00552 -0.01430 0.09866 76 76 2S 0.11870 Gross orbital populations: 1 1 1 C 1S 1.99660 2 2S 0.62712 3 2PX 0.68981 4 2PY 0.68628 5 2PZ 0.69005 6 3S 0.65560 7 3PX 0.36788 8 3PY 0.32420 9 3PZ 0.39433 10 4XX 0.01186 11 4YY 0.01857 12 4ZZ 0.01907 13 4XY 0.01308 14 4XZ 0.01670 15 4YZ 0.00158 16 2 C 1S 1.99662 17 2S 0.66209 18 2PX 0.74716 19 2PY 0.69530 20 2PZ 0.52038 21 3S 0.51707 22 3PX 0.20274 23 3PY 0.29131 24 3PZ 0.47452 25 4XX 0.02368 26 4YY 0.02513 27 4ZZ -0.01870 28 4XY 0.01793 29 4XZ 0.00993 30 4YZ 0.00126 31 3 C 1S 1.99662 32 2S 0.66209 33 2PX 0.74716 34 2PY 0.69532 35 2PZ 0.52039 36 3S 0.51707 37 3PX 0.20274 38 3PY 0.29129 39 3PZ 0.47452 40 4XX 0.02368 41 4YY 0.02513 42 4ZZ -0.01870 43 4XY 0.01793 44 4XZ 0.00993 45 4YZ 0.00126 46 4 C 1S 1.99660 47 2S 0.62712 48 2PX 0.68982 49 2PY 0.68627 50 2PZ 0.69005 51 3S 0.65560 52 3PX 0.36790 53 3PY 0.32417 54 3PZ 0.39432 55 4XX 0.01186 56 4YY 0.01856 57 4ZZ 0.01907 58 4XY 0.01309 59 4XZ 0.01670 60 4YZ 0.00158 61 5 H 1S 0.52510 62 2S 0.30506 63 6 H 1S 0.52117 64 2S 0.30981 65 7 H 1S 0.52116 66 2S 0.30982 67 8 H 1S 0.52736 68 2S 0.30139 69 9 H 1S 0.52736 70 2S 0.30141 71 10 H 1S 0.52117 72 2S 0.30981 73 11 H 1S 0.52116 74 2S 0.30981 75 12 H 1S 0.52510 76 2S 0.30506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091283 0.339692 -0.044403 -0.009549 -0.000670 0.000271 2 C 0.339692 4.948820 0.688443 -0.044418 0.000463 -0.000525 3 C -0.044403 0.688443 4.948814 0.339699 -0.041460 -0.040072 4 C -0.009549 -0.044418 0.339699 5.091264 0.394483 0.390512 5 H -0.000670 0.000463 -0.041460 0.394483 0.524263 -0.025819 6 H 0.000271 -0.000525 -0.040072 0.390512 -0.025819 0.540856 7 H 0.000272 -0.000536 -0.040086 0.390514 -0.025814 -0.033249 8 H 0.003319 -0.037345 0.393426 -0.042985 0.003066 -0.000851 9 H -0.043000 0.393425 -0.037347 0.003320 0.000048 -0.000107 10 H 0.390517 -0.040071 -0.000521 0.000271 -0.000061 -0.000020 11 H 0.390515 -0.040092 -0.000539 0.000272 -0.000061 0.000041 12 H 0.394472 -0.041444 0.000466 -0.000670 0.001723 -0.000061 7 8 9 10 11 12 1 C 0.000272 0.003319 -0.043000 0.390517 0.390515 0.394472 2 C -0.000536 -0.037345 0.393425 -0.040071 -0.040092 -0.041444 3 C -0.040086 0.393426 -0.037347 -0.000521 -0.000539 0.000466 4 C 0.390514 -0.042985 0.003320 0.000271 0.000272 -0.000670 5 H -0.025814 0.003066 0.000048 -0.000061 -0.000061 0.001723 6 H -0.033249 -0.000851 -0.000107 -0.000020 0.000041 -0.000061 7 H 0.540869 -0.000847 -0.000107 0.000041 -0.000020 -0.000061 8 H -0.000847 0.515680 -0.004544 -0.000107 -0.000107 0.000048 9 H -0.000107 -0.004544 0.515720 -0.000855 -0.000845 0.003067 10 H 0.000041 -0.000107 -0.000855 0.540853 -0.033254 -0.025815 11 H -0.000020 -0.000107 -0.000845 -0.033254 0.540871 -0.025816 12 H -0.000061 0.000048 0.003067 -0.025815 -0.025816 0.524247 Mulliken charges: 1 1 C -0.512720 2 C -0.166413 3 C -0.166418 4 C -0.512712 5 H 0.169838 6 H 0.169024 7 H 0.169024 8 H 0.171247 9 H 0.171225 10 H 0.169022 11 H 0.169035 12 H 0.169846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004817 2 C 0.004813 3 C 0.004830 4 C -0.004826 Electronic spatial extent (au): = 355.8470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1434 Z= 0.0000 Tot= 0.1434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3303 YY= -26.1042 ZZ= -28.2288 XY= -0.0002 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2241 YY= 0.4502 ZZ= -1.6744 XY= -0.0002 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 1.3468 ZZZ= 0.0008 XYY= 0.0000 XXY= 1.6552 XXZ= -0.0007 XZZ= -0.0001 YZZ= -1.2851 YYZ= -0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.0990 YYYY= -114.8541 ZZZZ= -43.1114 XXXY= 0.0000 XXXZ= -0.0096 YYYX= -0.0026 YYYZ= 0.0004 ZZZX= 0.0046 ZZZY= -0.0010 XXYY= -75.0469 XXZZ= -57.6390 YYZZ= -29.5266 XXYZ= -0.0014 YYXZ= -0.0008 ZZXY= 0.0006 N-N= 1.173466139143D+02 E-N=-5.973257464499D+02 KE= 1.558628746023D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.224776 15.994216 2 O -11.223206 16.014336 3 O -11.218005 16.003742 4 O -11.217997 16.003382 5 O -1.071359 1.415912 6 O -0.976015 1.336401 7 O -0.889285 1.370223 8 O -0.717626 1.263856 9 O -0.647766 0.935813 10 O -0.570134 0.908144 11 O -0.566241 1.195128 12 O -0.551372 0.950775 13 O -0.533354 1.071769 14 O -0.508868 1.185933 15 O -0.469576 1.224241 16 O -0.336373 1.057565 17 V 0.194948 1.144243 18 V 0.243335 0.872370 19 V 0.265381 0.794992 20 V 0.287839 0.858503 21 V 0.316403 0.733737 22 V 0.324686 0.814283 23 V 0.341801 1.053788 24 V 0.345073 0.833601 25 V 0.383307 0.949321 26 V 0.398035 1.289582 27 V 0.485681 1.235805 28 V 0.648445 1.339871 29 V 0.695033 1.654628 30 V 0.708370 1.633905 31 V 0.729691 1.735140 32 V 0.838803 1.809930 33 V 0.846607 2.507633 34 V 0.852580 2.031081 35 V 0.865764 1.677811 36 V 0.901240 2.041983 37 V 0.939289 2.497614 38 V 0.972755 2.046142 39 V 1.026944 2.333108 40 V 1.082480 2.805081 41 V 1.136072 2.616807 42 V 1.154568 2.601958 43 V 1.168584 2.865187 44 V 1.171793 2.713827 45 V 1.194400 2.657679 46 V 1.201129 2.568330 47 V 1.236048 2.779152 48 V 1.276417 2.784129 49 V 1.375193 2.490825 50 V 1.483985 2.375465 51 V 1.502405 2.213422 52 V 1.635012 2.548802 53 V 1.738551 2.479058 54 V 1.815434 2.681488 55 V 1.847409 2.731733 56 V 2.050492 3.035225 57 V 2.090577 3.009081 58 V 2.169721 3.183691 59 V 2.265516 3.211444 60 V 2.323916 3.223428 61 V 2.361106 3.233237 62 V 2.390060 3.540323 63 V 2.431530 3.461412 64 V 2.615609 3.733636 65 V 2.626034 3.642717 66 V 2.663229 3.664402 67 V 2.752220 3.805050 68 V 2.841719 3.767488 69 V 2.846214 4.224302 70 V 2.853715 3.910141 71 V 3.177781 4.776990 72 V 3.357495 4.846255 73 V 4.522933 10.155025 74 V 4.642037 10.245871 75 V 4.726382 10.203651 76 V 4.915513 10.135703 Total kinetic energy from orbitals= 1.558628746023D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: cis-2-butene (C4H8) Storage needed: 17848 in NPA, 23491 in NBO ( 33553592 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -11.07666 2 C 1 S Val( 2S) 1.09570 -0.27425 3 C 1 S Ryd( 3S) 0.00044 1.48070 4 C 1 S Ryd( 4S) 0.00001 4.66121 5 C 1 px Val( 2p) 1.18116 -0.05937 6 C 1 px Ryd( 3p) 0.00255 0.82378 7 C 1 py Val( 2p) 1.14618 -0.04815 8 C 1 py Ryd( 3p) 0.00197 0.79648 9 C 1 pz Val( 2p) 1.22778 -0.06864 10 C 1 pz Ryd( 3p) 0.00041 0.84161 11 C 1 dxy Ryd( 3d) 0.00169 2.57189 12 C 1 dxz Ryd( 3d) 0.00216 2.52980 13 C 1 dyz Ryd( 3d) 0.00013 2.05905 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.29894 15 C 1 dz2 Ryd( 3d) 0.00133 2.42989 16 C 2 S Cor( 1S) 1.99905 -11.06984 17 C 2 S Val( 2S) 0.96602 -0.16700 18 C 2 S Ryd( 3S) 0.00114 1.27547 19 C 2 S Ryd( 4S) 0.00003 4.51150 20 C 2 px Val( 2p) 1.10125 -0.00636 21 C 2 px Ryd( 3p) 0.00452 0.88794 22 C 2 py Val( 2p) 1.12913 -0.00614 23 C 2 py Ryd( 3p) 0.00546 1.23593 24 C 2 pz Val( 2p) 1.00314 -0.04153 25 C 2 pz Ryd( 3p) 0.00320 0.85423 26 C 2 dxy Ryd( 3d) 0.00156 2.70185 27 C 2 dxz Ryd( 3d) 0.00174 2.25648 28 C 2 dyz Ryd( 3d) 0.00007 2.11075 29 C 2 dx2y2 Ryd( 3d) 0.00125 2.70094 30 C 2 dz2 Ryd( 3d) 0.00081 2.53331 31 C 3 S Cor( 1S) 1.99905 -11.06984 32 C 3 S Val( 2S) 0.96602 -0.16699 33 C 3 S Ryd( 3S) 0.00114 1.27548 34 C 3 S Ryd( 4S) 0.00003 4.51150 35 C 3 px Val( 2p) 1.10124 -0.00636 36 C 3 px Ryd( 3p) 0.00452 0.88785 37 C 3 py Val( 2p) 1.12914 -0.00614 38 C 3 py Ryd( 3p) 0.00546 1.23600 39 C 3 pz Val( 2p) 1.00315 -0.04153 40 C 3 pz Ryd( 3p) 0.00320 0.85422 41 C 3 dxy Ryd( 3d) 0.00156 2.70182 42 C 3 dxz Ryd( 3d) 0.00174 2.25647 43 C 3 dyz Ryd( 3d) 0.00007 2.11078 44 C 3 dx2y2 Ryd( 3d) 0.00125 2.70098 45 C 3 dz2 Ryd( 3d) 0.00081 2.53334 46 C 4 S Cor( 1S) 1.99943 -11.07665 47 C 4 S Val( 2S) 1.09569 -0.27424 48 C 4 S Ryd( 3S) 0.00044 1.48070 49 C 4 S Ryd( 4S) 0.00001 4.66122 50 C 4 px Val( 2p) 1.18119 -0.05937 51 C 4 px Ryd( 3p) 0.00255 0.82379 52 C 4 py Val( 2p) 1.14615 -0.04814 53 C 4 py Ryd( 3p) 0.00197 0.79644 54 C 4 pz Val( 2p) 1.22778 -0.06863 55 C 4 pz Ryd( 3p) 0.00041 0.84163 56 C 4 dxy Ryd( 3d) 0.00169 2.57197 57 C 4 dxz Ryd( 3d) 0.00216 2.52981 58 C 4 dyz Ryd( 3d) 0.00013 2.05904 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.29885 60 C 4 dz2 Ryd( 3d) 0.00133 2.42995 61 H 5 S Val( 1S) 0.78218 0.17700 62 H 5 S Ryd( 2S) 0.00071 0.88625 63 H 6 S Val( 1S) 0.77470 0.17069 64 H 6 S Ryd( 2S) 0.00092 0.82881 65 H 7 S Val( 1S) 0.77470 0.17065 66 H 7 S Ryd( 2S) 0.00092 0.82886 67 H 8 S Val( 1S) 0.78515 0.19182 68 H 8 S Ryd( 2S) 0.00079 0.76872 69 H 9 S Val( 1S) 0.78516 0.19180 70 H 9 S Ryd( 2S) 0.00079 0.76876 71 H 10 S Val( 1S) 0.77470 0.17067 72 H 10 S Ryd( 2S) 0.00092 0.82882 73 H 11 S Val( 1S) 0.77469 0.17065 74 H 11 S Ryd( 2S) 0.00092 0.82887 75 H 12 S Val( 1S) 0.78218 0.17700 76 H 12 S Ryd( 2S) 0.00071 0.88620 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66156 1.99943 4.65081 0.01132 6.66156 C 2 -0.21836 1.99905 4.19954 0.01977 6.21836 C 3 -0.21837 1.99905 4.19955 0.01977 6.21837 C 4 -0.66155 1.99943 4.65080 0.01132 6.66155 H 5 0.21711 0.00000 0.78218 0.00071 0.78289 H 6 0.22438 0.00000 0.77470 0.00092 0.77562 H 7 0.22438 0.00000 0.77470 0.00092 0.77562 H 8 0.21406 0.00000 0.78515 0.00079 0.78594 H 9 0.21405 0.00000 0.78516 0.00079 0.78595 H 10 0.22438 0.00000 0.77470 0.00092 0.77562 H 11 0.22439 0.00000 0.77469 0.00092 0.77561 H 12 0.21711 0.00000 0.78218 0.00071 0.78289 ======================================================================= * Total * 0.00000 7.99696 23.93415 0.06889 32.00000 Natural Population -------------------------------------------------------- Core 7.99696 ( 99.9620% of 8) Valence 23.93415 ( 99.7256% of 24) Natural Minimal Basis 31.93111 ( 99.7847% of 32) Natural Rydberg Basis 0.06889 ( 0.2153% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.56)3d( 0.01) C 2 [core]2S( 0.97)2p( 3.23)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.97)2p( 3.23)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.10)2p( 3.56)3d( 0.01) H 5 1S( 0.78) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.81882 0.18118 4 12 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99698 ( 99.962% of 8) Valence Lewis 23.82184 ( 99.258% of 24) ================== ============================ Total Lewis 31.81882 ( 99.434% of 32) ----------------------------------------------------- Valence non-Lewis 0.14402 ( 0.450% of 32) Rydberg non-Lewis 0.03716 ( 0.116% of 32) ================== ============================ Total non-Lewis 0.18118 ( 0.566% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98955) BD ( 1) C 1 - C 2 ( 50.29%) 0.7091* C 1 s( 28.48%)p 2.51( 71.41%)d 0.00( 0.11%) 0.0002 0.5334 -0.0166 0.0000 -0.5256 -0.0047 0.6615 0.0185 -0.0001 0.0000 -0.0279 0.0000 0.0000 -0.0070 -0.0159 ( 49.71%) 0.7051* C 2 s( 32.80%)p 2.05( 67.09%)d 0.00( 0.10%) -0.0002 0.5727 -0.0039 -0.0007 0.4844 0.0267 -0.6600 -0.0006 0.0000 0.0000 -0.0255 0.0000 0.0000 -0.0080 -0.0177 2. (1.98519) BD ( 1) C 1 - H 10 ( 61.22%) 0.7824* C 1 s( 23.59%)p 3.23( 76.30%)d 0.01( 0.12%) 0.0000 0.4856 0.0053 0.0000 0.5137 0.0001 0.0175 -0.0135 -0.7061 0.0058 0.0017 -0.0283 -0.0029 0.0102 0.0166 ( 38.78%) 0.6227* H 10 s(100.00%) 1.0000 0.0012 3. (1.98516) BD ( 1) C 1 - H 11 ( 61.22%) 0.7824* C 1 s( 23.58%)p 3.24( 76.30%)d 0.01( 0.12%) 0.0000 0.4856 0.0053 0.0000 0.5126 0.0001 0.0169 -0.0135 0.7069 -0.0058 0.0016 0.0283 0.0029 0.0102 0.0167 ( 38.78%) 0.6227* H 11 s(100.00%) 1.0000 0.0012 4. (1.99130) BD ( 1) C 1 - H 12 ( 60.90%) 0.7804* C 1 s( 24.38%)p 3.10( 75.50%)d 0.00( 0.12%) -0.0001 0.4938 0.0039 0.0001 -0.4415 0.0182 -0.7481 -0.0030 -0.0007 0.0000 0.0261 0.0000 0.0000 -0.0136 -0.0175 ( 39.10%) 0.6253* H 12 s(100.00%) 1.0000 0.0003 5. (1.98758) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 39.17%)p 1.55( 60.75%)d 0.00( 0.08%) 0.0000 0.6256 -0.0171 0.0014 -0.7778 -0.0374 -0.0294 0.0166 0.0001 0.0000 0.0028 0.0000 0.0000 0.0248 -0.0118 ( 50.00%) 0.7071* C 3 s( 39.17%)p 1.55( 60.76%)d 0.00( 0.08%) 0.0000 0.6256 -0.0171 0.0014 0.7778 0.0374 -0.0295 0.0166 -0.0001 0.0000 -0.0028 0.0000 0.0000 0.0248 -0.0118 6. (1.97054) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9984 -0.0405 0.0000 -0.0398 -0.0015 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9984 -0.0405 0.0000 0.0398 -0.0015 0.0000 0.0000 7. (1.98066) BD ( 1) C 2 - H 9 ( 60.72%) 0.7792* C 2 s( 28.01%)p 2.57( 71.87%)d 0.00( 0.12%) -0.0004 0.5289 0.0193 -0.0005 0.3963 -0.0021 0.7494 -0.0103 -0.0001 0.0000 0.0241 0.0000 0.0000 -0.0168 -0.0183 ( 39.28%) 0.6268* H 9 s(100.00%) 1.0000 0.0014 8. (1.98955) BD ( 1) C 3 - C 4 ( 49.71%) 0.7051* C 3 s( 32.80%)p 2.05( 67.09%)d 0.00( 0.10%) -0.0002 0.5727 -0.0039 -0.0007 -0.4844 -0.0267 -0.6600 -0.0005 0.0000 0.0000 0.0255 0.0000 0.0000 -0.0080 -0.0177 ( 50.29%) 0.7091* C 4 s( 28.48%)p 2.51( 71.41%)d 0.00( 0.11%) 0.0002 0.5334 -0.0166 0.0000 0.5254 0.0047 0.6616 0.0185 0.0001 0.0000 0.0279 0.0000 0.0000 -0.0070 -0.0159 9. (1.98066) BD ( 1) C 3 - H 8 ( 60.72%) 0.7792* C 3 s( 28.01%)p 2.57( 71.87%)d 0.00( 0.12%) -0.0004 0.5289 0.0193 -0.0005 -0.3963 0.0021 0.7494 -0.0103 0.0000 0.0000 -0.0241 0.0000 0.0000 -0.0168 -0.0183 ( 39.28%) 0.6268* H 8 s(100.00%) 1.0000 0.0014 10. (1.99130) BD ( 1) C 4 - H 5 ( 60.90%) 0.7804* C 4 s( 24.38%)p 3.10( 75.50%)d 0.00( 0.12%) -0.0001 0.4937 0.0039 0.0001 0.4417 -0.0182 -0.7480 -0.0030 0.0002 0.0000 -0.0261 0.0000 0.0000 -0.0136 -0.0175 ( 39.10%) 0.6253* H 5 s(100.00%) 1.0000 0.0003 11. (1.98518) BD ( 1) C 4 - H 6 ( 61.22%) 0.7824* C 4 s( 23.59%)p 3.23( 76.29%)d 0.01( 0.12%) 0.0000 0.4856 0.0053 0.0000 -0.5134 -0.0001 0.0171 -0.0135 0.7063 -0.0058 -0.0016 -0.0283 0.0029 0.0102 0.0166 ( 38.78%) 0.6227* H 6 s(100.00%) 1.0000 0.0012 12. (1.98517) BD ( 1) C 4 - H 7 ( 61.22%) 0.7824* C 4 s( 23.58%)p 3.24( 76.30%)d 0.01( 0.12%) 0.0000 0.4856 0.0053 0.0000 -0.5129 -0.0001 0.0170 -0.0135 -0.7067 0.0058 -0.0016 0.0283 -0.0029 0.0102 0.0167 ( 38.78%) 0.6227* H 7 s(100.00%) 1.0000 0.0012 13. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99906) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99943) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00313) RY*( 1) C 1 s( 0.69%)p99.99( 95.13%)d 6.11( 4.19%) 0.0000 -0.0028 0.0816 0.0137 0.0199 0.8116 0.0116 0.5405 0.0000 -0.0002 0.0875 0.0000 0.0001 -0.1815 -0.0352 18. (0.00073) RY*( 2) C 1 s( 0.00%)p 1.00( 47.37%)d 1.11( 52.63%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0004 0.0000 -0.0008 -0.0291 -0.6876 -0.0002 0.6224 -0.3728 -0.0001 0.0006 19. (0.00050) RY*( 3) C 1 s( 9.79%)p 9.09( 89.05%)d 0.12( 1.16%) 0.0000 -0.0064 0.3088 -0.0503 -0.0195 0.4881 0.0276 -0.8069 0.0000 0.0007 0.0970 -0.0006 0.0004 -0.0423 0.0192 20. (0.00002) RY*( 4) C 1 s( 13.63%)p 0.18( 2.41%)d 6.16( 83.96%) 21. (0.00000) RY*( 5) C 1 s( 88.95%)p 0.12( 10.32%)d 0.01( 0.73%) 22. (0.00000) RY*( 6) C 1 s( 83.80%)p 0.00( 0.37%)d 0.19( 15.83%) 23. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 45.10%)d 1.22( 54.90%) 24. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 7.70%)d11.99( 92.30%) 25. (0.00000) RY*( 9) C 1 s( 1.17%)p 1.88( 2.20%)d82.63( 96.63%) 26. (0.00000) RY*(10) C 1 s( 1.94%)p 0.44( 0.85%)d50.20( 97.21%) 27. (0.00552) RY*( 1) C 2 s( 0.14%)p99.99( 95.04%)d33.99( 4.81%) 0.0000 0.0027 0.0357 -0.0114 -0.0113 -0.1774 -0.0192 -0.9584 0.0000 -0.0002 0.2051 0.0000 0.0000 -0.0767 -0.0133 28. (0.00261) RY*( 2) C 2 s( 5.24%)p17.86( 93.58%)d 0.23( 1.19%) 0.0000 0.0107 0.2285 0.0084 -0.0444 0.9478 0.0146 -0.1875 0.0000 -0.0003 -0.0636 -0.0001 0.0000 0.0854 0.0228 29. (0.00216) RY*( 3) C 2 s( 0.00%)p 1.00( 84.14%)d 0.19( 15.86%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0002 0.0000 -0.0003 0.0511 0.9158 0.0000 0.3563 -0.1780 0.0001 0.0001 30. (0.00036) RY*( 4) C 2 s( 60.22%)p 0.04( 2.24%)d 0.62( 37.54%) 0.0000 -0.0015 0.7749 0.0414 -0.0273 -0.1238 -0.0164 0.0780 0.0000 -0.0001 -0.1073 0.0002 0.0001 -0.5906 -0.1227 31. (0.00009) RY*( 5) C 2 s( 38.45%)p 0.08( 3.15%)d 1.52( 58.40%) 32. (0.00003) RY*( 6) C 2 s( 0.00%)p 1.00( 13.84%)d 6.23( 86.16%) 33. (0.00004) RY*( 7) C 2 s( 34.13%)p 0.08( 2.79%)d 1.85( 63.08%) 34. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 2.19%)d44.70( 97.81%) 35. (0.00000) RY*( 9) C 2 s( 61.53%)p 0.03( 1.95%)d 0.59( 36.52%) 36. (0.00001) RY*(10) C 2 s( 0.31%)p 5.02( 1.54%)d99.99( 98.15%) 37. (0.00552) RY*( 1) C 3 s( 0.14%)p99.99( 95.04%)d33.88( 4.81%) 0.0000 0.0027 0.0358 -0.0114 0.0113 0.1773 -0.0192 -0.9584 0.0000 0.0003 -0.2052 0.0000 0.0000 -0.0767 -0.0133 38. (0.00261) RY*( 2) C 3 s( 5.24%)p17.84( 93.57%)d 0.23( 1.19%) 0.0000 0.0107 0.2286 0.0084 0.0444 -0.9478 0.0146 -0.1874 0.0000 0.0005 0.0637 -0.0001 0.0000 0.0854 0.0228 39. (0.00216) RY*( 3) C 3 s( 0.00%)p 1.00( 84.14%)d 0.19( 15.86%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 -0.0004 -0.0511 -0.9158 -0.0001 0.3563 0.1780 0.0001 0.0000 40. (0.00036) RY*( 4) C 3 s( 60.20%)p 0.04( 2.24%)d 0.62( 37.56%) 0.0000 -0.0015 0.7748 0.0413 0.0273 0.1238 -0.0164 0.0780 0.0000 -0.0001 0.1072 -0.0001 0.0000 -0.5908 -0.1227 41. (0.00009) RY*( 5) C 3 s( 38.47%)p 0.08( 3.15%)d 1.52( 58.38%) 42. (0.00003) RY*( 6) C 3 s( 0.00%)p 1.00( 13.83%)d 6.23( 86.17%) 43. (0.00004) RY*( 7) C 3 s( 34.12%)p 0.08( 2.79%)d 1.85( 63.09%) 44. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 2.19%)d44.69( 97.81%) 45. (0.00000) RY*( 9) C 3 s( 61.54%)p 0.03( 1.95%)d 0.59( 36.51%) 46. (0.00001) RY*(10) C 3 s( 0.31%)p 5.02( 1.54%)d99.99( 98.15%) 47. (0.00313) RY*( 1) C 4 s( 0.69%)p99.99( 95.13%)d 6.09( 4.19%) 0.0000 -0.0028 0.0817 0.0137 -0.0199 -0.8117 0.0116 0.5402 0.0000 0.0001 -0.0876 0.0000 0.0000 -0.1815 -0.0352 48. (0.00073) RY*( 2) C 4 s( 0.00%)p 1.00( 47.35%)d 1.11( 52.65%) 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0004 0.0000 -0.0009 0.0291 0.6875 0.0000 0.6224 0.3729 -0.0001 0.0003 49. (0.00050) RY*( 3) C 4 s( 9.79%)p 9.10( 89.05%)d 0.12( 1.16%) 0.0000 -0.0064 0.3088 -0.0503 0.0195 -0.4879 0.0276 -0.8071 0.0000 -0.0009 -0.0970 -0.0006 -0.0004 -0.0422 0.0193 50. (0.00002) RY*( 4) C 4 s( 13.66%)p 0.18( 2.40%)d 6.15( 83.94%) 51. (0.00000) RY*( 5) C 4 s( 88.95%)p 0.12( 10.31%)d 0.01( 0.73%) 52. (0.00000) RY*( 6) C 4 s( 83.78%)p 0.00( 0.38%)d 0.19( 15.84%) 53. (0.00001) RY*( 7) C 4 s( 0.00%)p 1.00( 45.11%)d 1.22( 54.89%) 54. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 7.70%)d11.98( 92.30%) 55. (0.00000) RY*( 9) C 4 s( 1.16%)p 1.90( 2.20%)d83.21( 96.63%) 56. (0.00000) RY*(10) C 4 s( 1.94%)p 0.44( 0.86%)d50.07( 97.20%) 57. (0.00071) RY*( 1) H 5 s(100.00%) -0.0003 1.0000 58. (0.00092) RY*( 1) H 6 s(100.00%) -0.0012 1.0000 59. (0.00092) RY*( 1) H 7 s(100.00%) -0.0012 1.0000 60. (0.00080) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 61. (0.00080) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 62. (0.00092) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 63. (0.00092) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 64. (0.00071) RY*( 1) H 12 s(100.00%) -0.0003 1.0000 65. (0.01122) BD*( 1) C 1 - C 2 ( 49.71%) 0.7051* C 1 s( 28.48%)p 2.51( 71.41%)d 0.00( 0.11%) -0.0002 -0.5334 0.0166 0.0000 0.5256 0.0047 -0.6615 -0.0185 0.0001 0.0000 0.0279 0.0000 0.0000 0.0070 0.0159 ( 50.29%) -0.7091* C 2 s( 32.80%)p 2.05( 67.09%)d 0.00( 0.10%) 0.0002 -0.5727 0.0039 0.0007 -0.4844 -0.0267 0.6600 0.0006 0.0000 0.0000 0.0255 0.0000 0.0000 0.0080 0.0177 66. (0.00789) BD*( 1) C 1 - H 10 ( 38.78%) 0.6227* C 1 s( 23.59%)p 3.23( 76.30%)d 0.01( 0.12%) 0.0000 -0.4856 -0.0053 0.0000 -0.5137 -0.0001 -0.0175 0.0135 0.7061 -0.0058 -0.0017 0.0283 0.0029 -0.0102 -0.0166 ( 61.22%) -0.7824* H 10 s(100.00%) -1.0000 -0.0012 67. (0.00790) BD*( 1) C 1 - H 11 ( 38.78%) 0.6227* C 1 s( 23.58%)p 3.24( 76.30%)d 0.01( 0.12%) 0.0000 -0.4856 -0.0053 0.0000 -0.5126 -0.0001 -0.0169 0.0135 -0.7069 0.0058 -0.0016 -0.0283 -0.0029 -0.0102 -0.0167 ( 61.22%) -0.7824* H 11 s(100.00%) -1.0000 -0.0012 68. (0.00581) BD*( 1) C 1 - H 12 ( 39.10%) 0.6253* C 1 s( 24.38%)p 3.10( 75.50%)d 0.00( 0.12%) 0.0001 -0.4938 -0.0039 -0.0001 0.4415 -0.0182 0.7481 0.0030 0.0007 0.0000 -0.0261 0.0000 0.0000 0.0136 0.0175 ( 60.90%) -0.7804* H 12 s(100.00%) -1.0000 -0.0003 69. (0.01360) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 39.17%)p 1.55( 60.75%)d 0.00( 0.08%) 0.0000 -0.6256 0.0171 -0.0014 0.7778 0.0374 0.0294 -0.0166 -0.0001 0.0000 -0.0028 0.0000 0.0000 -0.0248 0.0118 ( 50.00%) -0.7071* C 3 s( 39.17%)p 1.55( 60.76%)d 0.00( 0.08%) 0.0000 -0.6256 0.0171 -0.0014 -0.7778 -0.0374 0.0295 -0.0166 0.0001 0.0000 0.0028 0.0000 0.0000 -0.0248 0.0118 70. (0.04139) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9984 -0.0405 0.0000 -0.0398 -0.0015 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9984 -0.0405 0.0000 0.0398 -0.0015 0.0000 0.0000 71. (0.01170) BD*( 1) C 2 - H 9 ( 39.28%) 0.6268* C 2 s( 28.01%)p 2.57( 71.87%)d 0.00( 0.12%) 0.0004 -0.5289 -0.0193 0.0005 -0.3963 0.0021 -0.7494 0.0103 0.0001 0.0000 -0.0241 0.0000 0.0000 0.0168 0.0183 ( 60.72%) -0.7792* H 9 s(100.00%) -1.0000 -0.0014 72. (0.01122) BD*( 1) C 3 - C 4 ( 50.29%) 0.7091* C 3 s( 32.80%)p 2.05( 67.09%)d 0.00( 0.10%) -0.0002 0.5727 -0.0039 -0.0007 -0.4844 -0.0267 -0.6600 -0.0005 0.0000 0.0000 0.0255 0.0000 0.0000 -0.0080 -0.0177 ( 49.71%) -0.7051* C 4 s( 28.48%)p 2.51( 71.41%)d 0.00( 0.11%) 0.0002 0.5334 -0.0166 0.0000 0.5254 0.0047 0.6616 0.0185 0.0001 0.0000 0.0279 0.0000 0.0000 -0.0070 -0.0159 73. (0.01170) BD*( 1) C 3 - H 8 ( 39.28%) 0.6268* C 3 s( 28.01%)p 2.57( 71.87%)d 0.00( 0.12%) 0.0004 -0.5289 -0.0193 0.0005 0.3963 -0.0021 -0.7494 0.0103 0.0000 0.0000 0.0241 0.0000 0.0000 0.0168 0.0183 ( 60.72%) -0.7792* H 8 s(100.00%) -1.0000 -0.0014 74. (0.00581) BD*( 1) C 4 - H 5 ( 39.10%) 0.6253* C 4 s( 24.38%)p 3.10( 75.50%)d 0.00( 0.12%) 0.0001 -0.4937 -0.0039 -0.0001 -0.4417 0.0182 0.7480 0.0030 -0.0002 0.0000 0.0261 0.0000 0.0000 0.0136 0.0175 ( 60.90%) -0.7804* H 5 s(100.00%) -1.0000 -0.0003 75. (0.00789) BD*( 1) C 4 - H 6 ( 38.78%) 0.6227* C 4 s( 23.59%)p 3.23( 76.29%)d 0.01( 0.12%) 0.0000 -0.4856 -0.0053 0.0000 0.5134 0.0001 -0.0171 0.0135 -0.7063 0.0058 0.0016 0.0283 -0.0029 -0.0102 -0.0166 ( 61.22%) -0.7824* H 6 s(100.00%) -1.0000 -0.0012 76. (0.00790) BD*( 1) C 4 - H 7 ( 38.78%) 0.6227* C 4 s( 23.58%)p 3.24( 76.30%)d 0.01( 0.12%) 0.0000 -0.4856 -0.0053 0.0000 0.5129 0.0001 -0.0170 0.0135 0.7067 -0.0058 0.0016 -0.0283 0.0029 -0.0102 -0.0167 ( 61.22%) -0.7824* H 7 s(100.00%) -1.0000 -0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. BD ( 2) C 2 - C 3 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 37. RY*( 1) C 3 2.71 2.17 0.068 1. BD ( 1) C 1 - C 2 / 38. RY*( 2) C 3 1.31 1.71 0.042 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 1 - H 10 0.66 1.53 0.028 1. BD ( 1) C 1 - C 2 / 67. BD*( 1) C 1 - H 11 0.66 1.53 0.028 1. BD ( 1) C 1 - C 2 / 68. BD*( 1) C 1 - H 12 0.57 1.54 0.026 1. BD ( 1) C 1 - C 2 / 69. BD*( 1) C 2 - C 3 3.25 1.79 0.068 1. BD ( 1) C 1 - C 2 / 73. BD*( 1) C 3 - H 8 2.87 1.58 0.060 2. BD ( 1) C 1 - H 10 / 29. RY*( 3) C 2 1.27 1.75 0.042 2. BD ( 1) C 1 - H 10 / 65. BD*( 1) C 1 - C 2 0.52 1.37 0.024 2. BD ( 1) C 1 - H 10 / 69. BD*( 1) C 2 - C 3 2.32 1.64 0.055 2. BD ( 1) C 1 - H 10 / 70. BD*( 2) C 2 - C 3 4.58 0.92 0.058 3. BD ( 1) C 1 - H 11 / 29. RY*( 3) C 2 1.27 1.75 0.042 3. BD ( 1) C 1 - H 11 / 65. BD*( 1) C 1 - C 2 0.52 1.37 0.024 3. BD ( 1) C 1 - H 11 / 69. BD*( 1) C 2 - C 3 2.31 1.64 0.055 3. BD ( 1) C 1 - H 11 / 70. BD*( 2) C 2 - C 3 4.60 0.92 0.059 4. BD ( 1) C 1 - H 12 / 28. RY*( 2) C 2 1.22 1.57 0.039 4. BD ( 1) C 1 - H 12 / 65. BD*( 1) C 1 - C 2 0.54 1.38 0.024 4. BD ( 1) C 1 - H 12 / 71. BD*( 1) C 2 - H 9 4.15 1.43 0.069 4. BD ( 1) C 1 - H 12 / 74. BD*( 1) C 4 - H 5 0.50 1.40 0.024 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 1.67 1.91 0.051 5. BD ( 1) C 2 - C 3 / 47. RY*( 1) C 4 1.67 1.91 0.051 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 1 - C 2 2.66 1.67 0.059 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 2 - H 9 1.73 1.72 0.049 5. BD ( 1) C 2 - C 3 / 72. BD*( 1) C 3 - C 4 2.66 1.67 0.059 5. BD ( 1) C 2 - C 3 / 73. BD*( 1) C 3 - H 8 1.73 1.72 0.049 6. BD ( 2) C 2 - C 3 / 18. RY*( 2) C 1 0.82 2.06 0.037 6. BD ( 2) C 2 - C 3 / 48. RY*( 2) C 4 0.82 2.06 0.037 6. BD ( 2) C 2 - C 3 / 66. BD*( 1) C 1 - H 10 3.41 1.06 0.054 6. BD ( 2) C 2 - C 3 / 67. BD*( 1) C 1 - H 11 3.42 1.06 0.054 6. BD ( 2) C 2 - C 3 / 75. BD*( 1) C 4 - H 6 3.41 1.06 0.054 6. BD ( 2) C 2 - C 3 / 76. BD*( 1) C 4 - H 7 3.42 1.06 0.054 7. BD ( 1) C 2 - H 9 / 17. RY*( 1) C 1 1.24 1.63 0.040 7. BD ( 1) C 2 - H 9 / 37. RY*( 1) C 3 2.31 2.03 0.061 7. BD ( 1) C 2 - H 9 / 68. BD*( 1) C 1 - H 12 3.06 1.40 0.059 7. BD ( 1) C 2 - H 9 / 69. BD*( 1) C 2 - C 3 1.80 1.65 0.049 7. BD ( 1) C 2 - H 9 / 72. BD*( 1) C 3 - C 4 7.91 1.38 0.094 8. BD ( 1) C 3 - C 4 / 27. RY*( 1) C 2 2.71 2.17 0.068 8. BD ( 1) C 3 - C 4 / 28. RY*( 2) C 2 1.31 1.71 0.042 8. BD ( 1) C 3 - C 4 / 69. BD*( 1) C 2 - C 3 3.25 1.79 0.068 8. BD ( 1) C 3 - C 4 / 71. BD*( 1) C 2 - H 9 2.87 1.58 0.060 8. BD ( 1) C 3 - C 4 / 74. BD*( 1) C 4 - H 5 0.57 1.54 0.026 8. BD ( 1) C 3 - C 4 / 75. BD*( 1) C 4 - H 6 0.66 1.53 0.028 8. BD ( 1) C 3 - C 4 / 76. BD*( 1) C 4 - H 7 0.66 1.53 0.028 9. BD ( 1) C 3 - H 8 / 27. RY*( 1) C 2 2.31 2.03 0.061 9. BD ( 1) C 3 - H 8 / 47. RY*( 1) C 4 1.24 1.63 0.040 9. BD ( 1) C 3 - H 8 / 65. BD*( 1) C 1 - C 2 7.91 1.38 0.094 9. BD ( 1) C 3 - H 8 / 69. BD*( 1) C 2 - C 3 1.80 1.65 0.049 9. BD ( 1) C 3 - H 8 / 74. BD*( 1) C 4 - H 5 3.06 1.40 0.059 10. BD ( 1) C 4 - H 5 / 38. RY*( 2) C 3 1.22 1.57 0.039 10. BD ( 1) C 4 - H 5 / 68. BD*( 1) C 1 - H 12 0.50 1.40 0.024 10. BD ( 1) C 4 - H 5 / 72. BD*( 1) C 3 - C 4 0.54 1.38 0.024 10. BD ( 1) C 4 - H 5 / 73. BD*( 1) C 3 - H 8 4.15 1.43 0.069 11. BD ( 1) C 4 - H 6 / 39. RY*( 3) C 3 1.27 1.75 0.042 11. BD ( 1) C 4 - H 6 / 69. BD*( 1) C 2 - C 3 2.31 1.64 0.055 11. BD ( 1) C 4 - H 6 / 70. BD*( 2) C 2 - C 3 4.58 0.92 0.058 11. BD ( 1) C 4 - H 6 / 72. BD*( 1) C 3 - C 4 0.52 1.37 0.024 12. BD ( 1) C 4 - H 7 / 39. RY*( 3) C 3 1.27 1.75 0.042 12. BD ( 1) C 4 - H 7 / 69. BD*( 1) C 2 - C 3 2.31 1.64 0.055 12. BD ( 1) C 4 - H 7 / 70. BD*( 2) C 2 - C 3 4.59 0.92 0.059 12. BD ( 1) C 4 - H 7 / 72. BD*( 1) C 3 - C 4 0.52 1.37 0.024 13. CR ( 1) C 1 / 28. RY*( 2) C 2 0.79 11.97 0.087 13. CR ( 1) C 1 / 69. BD*( 1) C 2 - C 3 0.83 12.06 0.090 14. CR ( 1) C 2 / 19. RY*( 3) C 1 1.59 11.90 0.123 14. CR ( 1) C 2 / 38. RY*( 2) C 3 3.39 11.97 0.180 14. CR ( 1) C 2 / 69. BD*( 1) C 2 - C 3 1.08 12.05 0.102 14. CR ( 1) C 2 / 72. BD*( 1) C 3 - C 4 1.46 11.78 0.117 14. CR ( 1) C 2 / 73. BD*( 1) C 3 - H 8 0.70 11.83 0.081 15. CR ( 1) C 3 / 28. RY*( 2) C 2 3.39 11.97 0.180 15. CR ( 1) C 3 / 49. RY*( 3) C 4 1.59 11.90 0.123 15. CR ( 1) C 3 / 65. BD*( 1) C 1 - C 2 1.46 11.78 0.117 15. CR ( 1) C 3 / 69. BD*( 1) C 2 - C 3 1.08 12.05 0.102 15. CR ( 1) C 3 / 71. BD*( 1) C 2 - H 9 0.70 11.83 0.081 16. CR ( 1) C 4 / 38. RY*( 2) C 3 0.79 11.97 0.087 16. CR ( 1) C 4 / 69. BD*( 1) C 2 - C 3 0.83 12.06 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8) 1. BD ( 1) C 1 - C 2 1.98955 -0.81563 69(g),73(v),37(v),38(v) 66(g),67(g),68(g) 2. BD ( 1) C 1 - H 10 1.98519 -0.66441 70(v),69(v),29(v),65(g) 3. BD ( 1) C 1 - H 11 1.98516 -0.66438 70(v),69(v),29(v),65(g) 4. BD ( 1) C 1 - H 12 1.99130 -0.67252 71(v),28(v),65(g) 5. BD ( 1) C 2 - C 3 1.98758 -0.95808 65(g),72(g),71(g),73(g) 17(v),47(v) 6. BD ( 2) C 2 - C 3 1.97054 -0.35262 67(v),76(v),75(v),66(v) 18(v),48(v) 7. BD ( 1) C 2 - H 9 1.98066 -0.67385 72(v),68(v),37(v),69(g) 17(v) 8. BD ( 1) C 3 - C 4 1.98955 -0.81563 69(g),71(v),27(v),28(v) 75(g),76(g),74(g) 9. BD ( 1) C 3 - H 8 1.98066 -0.67388 65(v),74(v),27(v),69(g) 47(v) 10. BD ( 1) C 4 - H 5 1.99130 -0.67250 73(v),38(v),72(g) 11. BD ( 1) C 4 - H 6 1.98518 -0.66442 70(v),69(v),39(v),72(g) 12. BD ( 1) C 4 - H 7 1.98517 -0.66439 70(v),69(v),39(v),72(g) 13. CR ( 1) C 1 1.99943 -11.07655 69(v),28(v) 14. CR ( 1) C 2 1.99906 -11.07036 38(v),19(v),72(v),69(g) 73(v) 15. CR ( 1) C 3 1.99906 -11.07036 28(v),49(v),65(v),69(g) 71(v) 16. CR ( 1) C 4 1.99943 -11.07654 69(v),38(v) 17. RY*( 1) C 1 0.00313 0.95645 18. RY*( 2) C 1 0.00073 1.71078 19. RY*( 3) C 1 0.00050 0.82852 20. RY*( 4) C 1 0.00002 2.75270 21. RY*( 5) C 1 0.00000 1.44463 22. RY*( 6) C 1 0.00000 4.29692 23. RY*( 7) C 1 0.00001 1.67532 24. RY*( 8) C 1 0.00000 2.03815 25. RY*( 9) C 1 0.00000 2.28456 26. RY*( 10) C 1 0.00000 2.47797 27. RY*( 1) C 2 0.00552 1.35317 28. RY*( 2) C 2 0.00261 0.89730 29. RY*( 3) C 2 0.00216 1.08800 30. RY*( 4) C 2 0.00036 1.78675 31. RY*( 5) C 2 0.00009 2.08210 32. RY*( 6) C 2 0.00003 2.05454 33. RY*( 7) C 2 0.00004 3.23773 34. RY*( 8) C 2 0.00000 2.08386 35. RY*( 9) C 2 0.00000 4.00816 36. RY*( 10) C 2 0.00001 2.45174 37. RY*( 1) C 3 0.00552 1.35325 38. RY*( 2) C 3 0.00261 0.89726 39. RY*( 3) C 3 0.00216 1.08794 40. RY*( 4) C 3 0.00036 1.78706 41. RY*( 5) C 3 0.00009 2.08184 42. RY*( 6) C 3 0.00003 2.05459 43. RY*( 7) C 3 0.00004 3.23749 44. RY*( 8) C 3 0.00000 2.08390 45. RY*( 9) C 3 0.00000 4.00826 46. RY*( 10) C 3 0.00001 2.45183 47. RY*( 1) C 4 0.00313 0.95640 48. RY*( 2) C 4 0.00073 1.71106 49. RY*( 3) C 4 0.00050 0.82847 50. RY*( 4) C 4 0.00002 2.75326 51. RY*( 5) C 4 0.00000 1.44482 52. RY*( 6) C 4 0.00000 4.29642 53. RY*( 7) C 4 0.00001 1.67514 54. RY*( 8) C 4 0.00000 2.03806 55. RY*( 9) C 4 0.00000 2.28423 56. RY*( 10) C 4 0.00000 2.47819 57. RY*( 1) H 5 0.00071 0.88602 58. RY*( 1) H 6 0.00092 0.82800 59. RY*( 1) H 7 0.00092 0.82805 60. RY*( 1) H 8 0.00080 0.76778 61. RY*( 1) H 9 0.00080 0.76782 62. RY*( 1) H 10 0.00092 0.82800 63. RY*( 1) H 11 0.00092 0.82805 64. RY*( 1) H 12 0.00071 0.88597 65. BD*( 1) C 1 - C 2 0.01122 0.71029 66. BD*( 1) C 1 - H 10 0.00789 0.71173 67. BD*( 1) C 1 - H 11 0.00790 0.71168 68. BD*( 1) C 1 - H 12 0.00581 0.72797 69. BD*( 1) C 2 - C 3 0.01360 0.97875 70. BD*( 2) C 2 - C 3 0.04139 0.25967 71. BD*( 1) C 2 - H 9 0.01170 0.75955 72. BD*( 1) C 3 - C 4 0.01122 0.71032 73. BD*( 1) C 3 - H 8 0.01170 0.75958 74. BD*( 1) C 4 - H 5 0.00581 0.72795 75. BD*( 1) C 4 - H 6 0.00789 0.71176 76. BD*( 1) C 4 - H 7 0.00790 0.71168 ------------------------------- Total Lewis 31.81882 ( 99.4338%) Valence non-Lewis 0.14402 ( 0.4501%) Rydberg non-Lewis 0.03716 ( 0.1161%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C4H8\ZDANOVSKAIA\06-Apr-2019\ 0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ci s-2-butene (C4H8)\\0,1\C\C,1,1.500385645\C,2,1.343100023,1,127.6603388 \C,3,1.500365512,2,127.6480577,1,-0.03002038,0\H,4,1.091230033,3,112.6 255491,2,0.03464657,0\H,4,1.095443566,3,110.6469354,2,120.8687617,0\H, 4,1.095477589,3,110.6381786,2,-120.7938181,0\H,3,1.089631683,2,117.244 9539,1,179.9928826,0\H,2,1.089646866,1,115.0949527,3,179.9856974,0\H,1 ,1.095455682,2,110.6449533,3,120.9058806,0\H,1,1.095473525,2,110.63471 86,3,-120.7657867,0\H,1,1.091223167,2,112.6352782,3,0.0652404,0\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-156.1067761\MP2=-156.6234733\RMSD=9. 015e-09\PG=C01 [X(C4H8)]\\@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:29:04 2019.