Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286498/Gau-16286.inp" -scrdir="/scratch/webmo-13362/286498/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16287. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------- H3CSCH2Cl --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 Cl 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.82689 B2 1.80097 B3 1.83163 B4 1.08995 B5 1.09058 B6 1.09274 B7 1.09275 B8 1.09403 A1 100.29084 A2 115.65485 A3 107.2715 A4 111.55812 A5 106.66908 A6 110.4774 A7 111.24396 D1 69.70136 D2 -171.50661 D3 -51.09601 D4 -179.63662 D5 -61.1322 D6 61.54766 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.826895 3 6 0 1.772002 0.000000 2.148630 4 17 0 2.654570 1.548528 1.726733 5 1 0 1.906507 -0.153722 3.219268 6 1 0 2.280081 -0.789322 1.593471 7 1 0 -1.046804 0.006639 -0.313447 8 1 0 0.494234 0.896494 -0.382287 9 1 0 0.485808 -0.896525 -0.396412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.826895 0.000000 3 C 2.785067 1.800973 0.000000 4 Cl 3.525094 3.074851 1.831628 0.000000 5 H 3.744608 2.365820 1.089949 2.384305 0.000000 6 H 2.891530 2.424105 1.090584 2.371401 1.785150 7 H 1.092745 2.382626 3.742663 4.498880 4.607367 8 H 1.092754 2.434841 2.973538 3.088716 4.008574 9 H 1.094033 2.445988 2.989195 3.897378 3.955159 6 7 8 9 6 H 0.000000 7 H 3.916382 0.000000 8 H 3.151959 1.780836 0.000000 9 H 2.681518 1.780867 1.793094 0.000000 Stoichiometry C2H5ClS Framework group C1[X(C2H5ClS)] Deg. of freedom 21 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 1.660628 1.079195 0.177629 2 16 0 1.156307 -0.614365 -0.286116 3 6 0 -0.436421 -0.715657 0.548426 4 17 0 -1.767535 0.328186 -0.153990 5 1 0 -0.776788 -1.748264 0.471857 6 1 0 -0.358317 -0.427256 1.597282 7 1 0 2.632592 1.255788 -0.289481 8 1 0 0.942293 1.809615 -0.202624 9 1 0 1.762170 1.179563 1.262306 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8969528 2.3932986 2.0690994 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 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 **** There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 180 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.3264485602 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 1.23D-02 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5683895. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -937.606698961 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53631 -88.89184 -10.27706 -10.22140 -9.45278 Alpha occ. eigenvalues -- -7.95320 -7.21677 -7.20697 -7.20669 -5.91850 Alpha occ. eigenvalues -- -5.91459 -5.90761 -0.86110 -0.78929 -0.70238 Alpha occ. eigenvalues -- -0.60828 -0.48099 -0.45307 -0.44179 -0.41949 Alpha occ. eigenvalues -- -0.39580 -0.34182 -0.30129 -0.29709 -0.24247 Alpha virt. eigenvalues -- -0.00205 0.04197 0.07455 0.08796 0.11135 Alpha virt. eigenvalues -- 0.14058 0.15036 0.16094 0.34163 0.36340 Alpha virt. eigenvalues -- 0.37672 0.37801 0.41416 0.41907 0.46012 Alpha virt. eigenvalues -- 0.48291 0.50755 0.51763 0.55506 0.58015 Alpha virt. eigenvalues -- 0.64108 0.69478 0.79348 0.81674 0.84008 Alpha virt. eigenvalues -- 0.86100 0.86495 0.86634 0.88590 0.89224 Alpha virt. eigenvalues -- 0.90244 0.92030 0.95651 0.96861 1.00895 Alpha virt. eigenvalues -- 1.04259 1.08997 1.24738 1.37794 1.66202 Alpha virt. eigenvalues -- 1.68265 1.72855 1.74825 2.07462 2.10926 Alpha virt. eigenvalues -- 2.18680 2.21141 2.23553 2.24052 3.88344 Alpha virt. eigenvalues -- 4.12631 4.18457 4.29750 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.53631 -88.89184 -10.27706 -10.22140 -9.45278 1 1 C 1S 0.00000 -0.00001 -0.00010 0.99291 0.00004 2 2S 0.00000 0.00006 -0.00011 0.04977 0.00019 3 2PX -0.00001 -0.00004 0.00013 -0.00009 0.00013 4 2PY -0.00001 -0.00012 0.00005 -0.00040 0.00009 5 2PZ 0.00001 -0.00004 -0.00006 -0.00010 -0.00010 6 3S 0.00002 0.00023 0.00027 -0.01530 -0.00172 7 3PX 0.00003 0.00009 -0.00052 0.00035 -0.00003 8 3PY 0.00003 0.00014 0.00021 0.00071 -0.00012 9 3PZ -0.00004 0.00003 0.00044 0.00017 0.00071 10 4XX 0.00000 -0.00002 -0.00007 -0.00913 0.00002 11 4YY 0.00001 -0.00005 -0.00010 -0.00931 0.00004 12 4ZZ 0.00001 -0.00002 -0.00009 -0.00912 0.00004 13 4XY 0.00000 -0.00002 0.00000 -0.00009 -0.00004 14 4XZ 0.00000 -0.00001 0.00000 -0.00003 0.00002 15 4YZ 0.00000 -0.00001 -0.00001 -0.00005 0.00001 16 2 S 1S 0.00000 0.99611 0.00000 0.00000 -0.00001 17 2S 0.00000 0.01486 -0.00003 -0.00004 -0.00011 18 2PX 0.00000 -0.00005 0.00002 -0.00002 -0.00001 19 2PY 0.00000 0.00006 0.00001 -0.00001 0.00002 20 2PZ 0.00000 0.00005 0.00000 0.00000 -0.00003 21 3S 0.00004 -0.02420 0.00018 0.00008 -0.00047 22 3PX 0.00003 0.00009 -0.00032 0.00020 0.00010 23 3PY 0.00000 -0.00010 -0.00008 0.00030 -0.00014 24 3PZ -0.00001 -0.00007 0.00011 0.00006 0.00014 25 4S -0.00009 0.00315 0.00272 0.00302 0.00239 26 4PX 0.00005 -0.00013 -0.00133 0.00009 -0.00116 27 4PY -0.00001 0.00020 0.00033 0.00160 0.00084 28 4PZ 0.00001 0.00014 0.00075 0.00062 0.00026 29 5XX -0.00003 0.00847 -0.00012 -0.00012 0.00001 30 5YY 0.00000 0.00848 -0.00012 -0.00012 -0.00012 31 5ZZ 0.00000 0.00848 -0.00019 -0.00017 -0.00024 32 5XY 0.00001 -0.00001 0.00000 0.00005 -0.00002 33 5XZ 0.00000 0.00000 0.00002 -0.00003 -0.00009 34 5YZ 0.00000 0.00000 0.00002 0.00000 -0.00003 35 3 C 1S -0.00001 -0.00001 0.99303 0.00003 -0.00001 36 2S 0.00002 0.00005 0.04934 -0.00011 0.00061 37 2PX -0.00006 0.00011 -0.00013 -0.00008 0.00042 38 2PY 0.00004 0.00000 0.00037 -0.00016 -0.00027 39 2PZ -0.00003 -0.00004 -0.00039 0.00002 0.00019 40 3S 0.00017 0.00036 -0.01535 0.00008 -0.00031 41 3PX 0.00005 -0.00016 0.00004 -0.00011 -0.00149 42 3PY 0.00000 -0.00001 -0.00067 0.00077 0.00056 43 3PZ 0.00001 -0.00002 0.00046 0.00014 -0.00036 44 4XX -0.00002 -0.00008 -0.00912 -0.00009 -0.00046 45 4YY -0.00002 -0.00003 -0.00893 -0.00007 -0.00020 46 4ZZ -0.00002 -0.00005 -0.00895 -0.00008 -0.00008 47 4XY 0.00000 -0.00001 0.00010 0.00000 0.00041 48 4XZ 0.00000 0.00003 -0.00001 0.00001 -0.00025 49 4YZ 0.00000 0.00000 0.00010 0.00001 0.00025 50 4 Cl 1S 0.99600 0.00000 -0.00001 0.00000 -0.28466 51 2S 0.01517 0.00001 -0.00003 0.00003 1.02225 52 2PX 0.00004 0.00000 -0.00001 0.00001 0.00381 53 2PY -0.00003 0.00000 0.00000 0.00000 -0.00295 54 2PZ 0.00002 0.00001 0.00000 0.00001 0.00213 55 3S -0.02103 0.00007 0.00007 0.00009 0.07423 56 3PX -0.00004 -0.00002 0.00017 -0.00002 0.00092 57 3PY 0.00002 0.00001 -0.00011 0.00002 -0.00053 58 3PZ -0.00001 -0.00003 0.00006 -0.00006 0.00035 59 4S 0.00160 -0.00032 0.00247 -0.00062 -0.01398 60 4PX 0.00004 -0.00019 0.00116 -0.00037 -0.00174 61 4PY -0.00001 0.00009 -0.00086 0.00005 0.00104 62 4PZ 0.00001 0.00002 0.00060 -0.00003 -0.00064 63 5XX 0.00755 -0.00003 -0.00010 -0.00003 -0.01629 64 5YY 0.00755 0.00001 -0.00015 0.00008 -0.01640 65 5ZZ 0.00755 0.00002 -0.00015 0.00006 -0.01648 66 5XY 0.00001 0.00003 -0.00001 0.00001 -0.00025 67 5XZ -0.00001 0.00000 0.00001 -0.00002 0.00018 68 5YZ 0.00000 0.00000 0.00001 0.00001 -0.00012 69 5 H 1S -0.00002 -0.00004 -0.00008 0.00002 -0.00013 70 2S -0.00006 -0.00022 0.00224 0.00057 0.00079 71 6 H 1S -0.00002 -0.00003 -0.00002 -0.00006 -0.00008 72 2S -0.00008 -0.00018 0.00238 -0.00035 0.00092 73 7 H 1S -0.00001 -0.00003 0.00000 -0.00011 0.00011 74 2S -0.00003 -0.00022 0.00049 0.00237 0.00050 75 8 H 1S 0.00001 -0.00004 -0.00003 -0.00009 -0.00021 76 2S -0.00006 -0.00017 -0.00046 0.00251 0.00119 77 9 H 1S 0.00000 -0.00003 -0.00002 -0.00008 0.00006 78 2S 0.00003 -0.00021 -0.00054 0.00240 -0.00042 6 7 8 9 10 O O O O O Eigenvalues -- -7.95320 -7.21677 -7.20697 -7.20669 -5.91850 1 1 C 1S -0.00003 -0.00004 0.00003 -0.00004 0.00013 2 2S 0.00039 -0.00010 0.00015 -0.00015 0.00162 3 2PX 0.00020 0.00021 0.00019 0.00015 0.00015 4 2PY 0.00073 0.00006 0.00016 0.00005 0.00082 5 2PZ 0.00022 -0.00011 -0.00008 -0.00005 0.00026 6 3S 0.00002 0.00021 -0.00178 0.00059 -0.00467 7 3PX -0.00074 -0.00069 -0.00029 -0.00078 0.00015 8 3PY -0.00126 0.00008 -0.00065 -0.00056 0.00085 9 3PZ -0.00032 0.00074 0.00071 0.00023 0.00048 10 4XX 0.00000 -0.00011 -0.00001 -0.00007 0.00029 11 4YY -0.00073 -0.00009 0.00003 -0.00004 -0.00118 12 4ZZ 0.00001 -0.00011 0.00000 -0.00007 0.00020 13 4XY -0.00023 -0.00003 -0.00002 0.00002 -0.00030 14 4XZ -0.00004 0.00004 0.00005 0.00006 -0.00006 15 4YZ -0.00029 0.00000 0.00002 0.00001 -0.00063 16 2 S 1S -0.27974 0.00000 -0.00001 0.00001 -0.00022 17 2S 1.02207 -0.00012 -0.00010 0.00007 0.00079 18 2PX -0.00389 0.00003 -0.00001 0.00001 0.80016 19 2PY 0.00580 0.00001 0.00000 0.00001 0.55946 20 2PZ 0.00489 -0.00001 0.00000 0.00002 -0.16676 21 3S 0.07882 -0.00018 -0.00043 0.00040 -0.00009 22 3PX -0.00108 -0.00017 0.00009 -0.00013 0.02617 23 3PY 0.00126 -0.00010 -0.00005 -0.00004 0.01821 24 3PZ 0.00099 0.00009 0.00000 -0.00012 -0.00545 25 4S -0.01890 0.00153 0.00174 -0.00189 -0.00007 26 4PX 0.00158 -0.00081 -0.00106 0.00091 -0.00703 27 4PY -0.00239 0.00079 0.00057 -0.00056 -0.00465 28 4PZ -0.00171 -0.00015 0.00001 -0.00016 0.00137 29 5XX -0.01711 0.00014 0.00003 0.00000 -0.00137 30 5YY -0.01732 -0.00019 -0.00015 0.00008 0.00132 31 5ZZ -0.01769 -0.00030 -0.00029 0.00014 -0.00032 32 5XY 0.00030 -0.00013 -0.00010 0.00001 0.00040 33 5XZ -0.00027 0.00000 -0.00001 0.00000 0.00104 34 5YZ 0.00012 0.00001 -0.00001 -0.00005 0.00045 35 3 C 1S 0.00001 0.00015 0.00002 -0.00001 -0.00011 36 2S 0.00060 0.00197 0.00005 -0.00009 -0.00174 37 2PX -0.00068 0.00056 -0.00006 0.00004 0.00086 38 2PY 0.00000 -0.00033 0.00012 0.00005 -0.00006 39 2PZ 0.00025 0.00029 -0.00005 0.00002 -0.00041 40 3S -0.00095 -0.00275 -0.00004 0.00068 0.00466 41 3PX 0.00133 0.00041 -0.00024 0.00022 0.00125 42 3PY 0.00008 -0.00086 -0.00049 -0.00022 -0.00007 43 3PZ 0.00024 0.00019 0.00028 -0.00042 -0.00111 44 4XX -0.00059 -0.00087 0.00021 0.00003 0.00111 45 4YY 0.00009 -0.00037 -0.00004 -0.00012 -0.00033 46 4ZZ -0.00004 0.00000 -0.00006 0.00008 0.00009 47 4XY 0.00001 0.00113 -0.00003 0.00012 -0.00006 48 4XZ 0.00044 -0.00076 0.00004 0.00010 -0.00103 49 4YZ 0.00005 0.00063 0.00014 -0.00008 0.00003 50 4 Cl 1S -0.00001 0.00160 -0.00002 0.00004 0.00000 51 2S -0.00013 -0.00582 0.00011 -0.00014 0.00008 52 2PX 0.00002 0.72776 0.66985 0.05765 0.00004 53 2PY 0.00000 -0.55819 0.55526 0.60172 -0.00002 54 2PZ -0.00003 0.37421 -0.47457 0.78544 0.00003 55 3S -0.00043 0.00022 0.00013 0.00000 0.00023 56 3PX -0.00015 0.02218 0.01931 0.00164 -0.00009 57 3PY -0.00001 -0.01690 0.01586 0.01716 0.00008 58 3PZ 0.00022 0.01130 -0.01354 0.02236 -0.00016 59 4S 0.00239 0.00001 -0.00045 0.00009 -0.00145 60 4PX 0.00163 -0.00616 -0.00571 -0.00040 -0.00110 61 4PY -0.00067 0.00456 -0.00444 -0.00477 0.00039 62 4PZ -0.00024 -0.00292 0.00381 -0.00619 0.00038 63 5XX 0.00005 0.00058 0.00038 0.00002 -0.00017 64 5YY -0.00024 0.00027 -0.00009 -0.00024 0.00012 65 5ZZ -0.00032 0.00006 -0.00001 0.00018 0.00019 66 5XY -0.00017 -0.00066 0.00001 0.00015 0.00019 67 5XZ -0.00002 0.00048 -0.00001 0.00020 0.00002 68 5YZ -0.00003 -0.00035 0.00019 -0.00007 -0.00005 69 5 H 1S 0.00011 0.00000 0.00007 0.00003 -0.00021 70 2S 0.00129 0.00099 -0.00115 -0.00082 -0.00234 71 6 H 1S -0.00003 0.00012 0.00007 -0.00008 -0.00021 72 2S 0.00112 0.00132 -0.00048 0.00119 -0.00080 73 7 H 1S 0.00003 0.00007 0.00015 0.00007 0.00016 74 2S 0.00135 0.00052 0.00066 0.00039 0.00252 75 8 H 1S 0.00001 -0.00009 -0.00034 -0.00026 0.00019 76 2S 0.00117 -0.00013 0.00184 0.00061 0.00121 77 9 H 1S -0.00006 -0.00004 0.00001 -0.00005 0.00023 78 2S 0.00154 -0.00065 -0.00022 -0.00018 0.00093 11 12 13 14 15 O O O O O Eigenvalues -- -5.91459 -5.90761 -0.86110 -0.78929 -0.70238 1 1 C 1S 0.00004 0.00003 -0.03572 -0.11787 -0.13230 2 2S 0.00113 0.00013 0.06647 0.22301 0.25767 3 2PX 0.00028 -0.00004 -0.01197 -0.01177 0.02163 4 2PY 0.00072 0.00003 -0.02278 -0.04665 0.03034 5 2PZ 0.00018 -0.00006 -0.00421 -0.01206 -0.00078 6 3S -0.00247 -0.00079 0.06278 0.22091 0.26098 7 3PX 0.00037 0.00007 -0.00428 -0.00687 0.00611 8 3PY 0.00101 0.00032 -0.00770 -0.01828 0.00662 9 3PZ 0.00009 -0.00027 -0.00326 -0.00279 -0.00068 10 4XX -0.00002 0.00017 0.00015 -0.00044 0.00225 11 4YY -0.00107 -0.00020 0.00240 0.00434 -0.00325 12 4ZZ 0.00015 0.00014 -0.00066 -0.00062 0.00256 13 4XY -0.00069 0.00006 0.00149 0.00183 -0.00314 14 4XZ -0.00020 0.00016 0.00019 0.00001 -0.00090 15 4YZ -0.00025 0.00027 0.00093 0.00184 -0.00093 16 2 S 1S 0.00254 0.00014 0.02633 0.04707 -0.01329 17 2S -0.00951 -0.00059 -0.12005 -0.21443 0.06020 18 2PX -0.41464 0.41139 0.02556 0.00603 -0.05127 19 2PY 0.74396 -0.33931 -0.01179 -0.03576 -0.04094 20 2PZ 0.50620 0.83567 -0.01677 -0.02248 0.01527 21 3S 0.00072 -0.00017 0.23561 0.43291 -0.12740 22 3PX -0.01303 0.01211 -0.05720 -0.01529 0.11988 23 3PY 0.02322 -0.00994 0.02760 0.08365 0.09453 24 3PZ 0.01580 0.02442 0.03792 0.05299 -0.03609 25 4S 0.00154 0.00077 0.04550 0.11120 -0.03650 26 4PX 0.00347 -0.00368 0.00550 0.00245 0.00128 27 4PY -0.00625 0.00328 -0.00396 -0.00266 0.00607 28 4PZ -0.00400 -0.00684 -0.00146 -0.00218 0.00001 29 5XX 0.00021 -0.00031 0.01112 -0.00094 -0.02053 30 5YY 0.00064 -0.00031 -0.00119 0.01289 0.02625 31 5ZZ -0.00012 0.00049 -0.00625 -0.01136 -0.00346 32 5XY -0.00014 0.00031 0.00348 0.01218 0.00367 33 5XZ -0.00064 -0.00015 -0.01208 -0.00850 0.02039 34 5YZ 0.00077 0.00026 0.00357 0.01024 0.00878 35 3 C 1S 0.00004 -0.00002 -0.12225 -0.02203 0.11848 36 2S 0.00095 -0.00005 0.23233 0.04382 -0.23687 37 2PX -0.00050 -0.00012 -0.02429 0.10477 -0.06015 38 2PY -0.00001 -0.00001 0.03492 -0.02466 0.06307 39 2PZ 0.00023 0.00005 -0.03125 -0.00333 -0.02311 40 3S -0.00237 0.00005 0.22975 0.03986 -0.25301 41 3PX -0.00116 -0.00048 -0.00781 0.03576 -0.02162 42 3PY -0.00094 0.00041 0.01573 -0.00763 0.02010 43 3PZ 0.00047 -0.00083 -0.01133 -0.00172 -0.00456 44 4XX -0.00079 -0.00038 0.00454 0.00179 0.00273 45 4YY 0.00022 0.00001 0.00075 -0.00292 0.00011 46 4ZZ -0.00002 0.00021 -0.00135 0.00050 -0.00124 47 4XY -0.00037 0.00004 -0.00512 0.00695 -0.00508 48 4XZ 0.00046 -0.00016 0.00221 -0.00822 0.00483 49 4YZ 0.00025 -0.00020 -0.00205 0.00271 -0.00519 50 4 Cl 1S 0.00000 0.00001 0.05840 -0.04458 0.03486 51 2S -0.00008 0.00011 -0.26311 0.20061 -0.15743 52 2PX -0.00003 0.00001 -0.03207 0.00491 0.01640 53 2PY 0.00003 0.00001 0.02391 -0.00743 -0.01527 54 2PZ 0.00000 0.00002 -0.01627 0.00618 0.00851 55 3S -0.00024 0.00038 0.51976 -0.40586 0.32435 56 3PX 0.00004 0.00004 0.07537 -0.01331 -0.03760 57 3PY -0.00012 -0.00007 -0.05644 0.01869 0.03484 58 3PZ 0.00000 -0.00012 0.03834 -0.01538 -0.01933 59 4S 0.00143 -0.00203 0.17913 -0.16128 0.16089 60 4PX 0.00115 -0.00116 0.00319 0.00031 -0.00198 61 4PY 0.00001 0.00064 -0.00116 0.00146 0.00565 62 4PZ 0.00004 0.00023 0.00185 -0.00137 -0.00205 63 5XX 0.00019 0.00000 0.00672 0.00246 -0.00576 64 5YY -0.00019 0.00022 -0.00233 0.00209 -0.00522 65 5ZZ -0.00022 0.00025 -0.00925 0.00470 -0.00324 66 5XY -0.00006 0.00012 -0.01821 0.00644 0.00512 67 5XZ 0.00003 0.00005 0.01224 -0.00492 -0.00263 68 5YZ 0.00002 -0.00001 -0.00961 0.00430 0.00235 69 5 H 1S 0.00016 -0.00005 0.06285 0.01137 -0.10119 70 2S -0.00075 0.00042 0.00363 0.00183 -0.02793 71 6 H 1S 0.00015 -0.00001 0.06292 0.01431 -0.08831 72 2S 0.00131 0.00121 0.00183 0.00498 -0.02168 73 7 H 1S 0.00021 0.00003 0.01635 0.06871 0.10272 74 2S 0.00005 -0.00010 -0.00023 0.01197 0.03103 75 8 H 1S 0.00019 0.00005 0.01935 0.06479 0.09466 76 2S 0.00106 -0.00082 0.00184 0.00741 0.02467 77 9 H 1S 0.00013 -0.00002 0.01800 0.06674 0.09355 78 2S 0.00128 0.00111 0.00408 0.00975 0.02375 16 17 18 19 20 O O O O O Eigenvalues -- -0.60828 -0.48099 -0.45307 -0.44179 -0.41949 1 1 C 1S 0.07967 0.01279 0.00811 -0.00369 0.00160 2 2S -0.15827 -0.02462 -0.01647 0.00789 -0.00265 3 2PX -0.03713 -0.10327 0.28090 0.04350 0.13597 4 2PY -0.12750 -0.06822 -0.18696 -0.02784 -0.13146 5 2PZ -0.04308 0.07015 -0.06682 0.37291 0.18227 6 3S -0.16753 -0.03618 -0.01504 -0.00138 -0.00320 7 3PX -0.00814 -0.05704 0.14014 0.02351 0.06808 8 3PY -0.04395 -0.02989 -0.09574 -0.01471 -0.06502 9 3PZ -0.01644 0.03843 -0.03379 0.18242 0.09063 10 4XX -0.00415 -0.00447 0.00172 -0.01193 -0.00458 11 4YY 0.01016 0.00358 0.00115 -0.00666 -0.00449 12 4ZZ -0.00521 0.00130 -0.00203 0.01802 0.00953 13 4XY 0.00539 0.00229 0.00834 0.00349 0.00829 14 4XZ 0.00152 0.00335 -0.01301 0.00166 -0.00334 15 4YZ 0.00521 -0.00021 0.00654 0.00051 0.00545 16 2 S 1S 0.04968 -0.00239 0.00873 -0.00034 -0.00171 17 2S -0.22573 0.01107 -0.04001 0.00106 0.00793 18 2PX -0.00455 -0.00764 -0.11332 0.01795 -0.00654 19 2PY -0.00060 -0.04616 -0.01117 0.05493 -0.02540 20 2PZ 0.00923 -0.03896 0.00826 -0.06053 0.00401 21 3S 0.48803 -0.02393 0.08845 -0.00486 -0.01696 22 3PX 0.00909 0.01892 0.28261 -0.04498 0.01713 23 3PY 0.00461 0.11432 0.02888 -0.13811 0.06413 24 3PZ -0.01939 0.09647 -0.01996 0.15162 -0.01061 25 4S 0.20828 -0.01545 0.06552 0.00287 -0.01684 26 4PX 0.00263 0.00119 0.07081 -0.00700 0.00682 27 4PY -0.00091 0.02870 -0.00594 -0.03605 0.01904 28 4PZ -0.00576 0.02852 0.00021 0.05245 -0.00136 29 5XX -0.00288 -0.01426 -0.01725 0.00310 0.01188 30 5YY -0.00309 0.00304 0.00924 -0.02043 -0.00534 31 5ZZ -0.01002 0.01347 0.00400 0.01671 -0.00588 32 5XY 0.00010 -0.01929 0.02537 0.00504 -0.00194 33 5XZ 0.00127 -0.00766 0.01456 -0.00412 0.01380 34 5YZ 0.00142 0.01625 0.00003 0.01016 0.01530 35 3 C 1S 0.09607 0.00016 0.00461 0.01127 -0.00861 36 2S -0.19641 -0.00032 -0.01006 -0.01954 0.01313 37 2PX 0.10338 0.10080 -0.09670 0.12836 -0.15425 38 2PY 0.05489 0.31847 -0.05942 -0.13359 0.17833 39 2PZ -0.12920 0.25054 0.21747 0.01180 -0.20703 40 3S -0.21924 -0.00298 -0.02971 -0.06113 0.07272 41 3PX 0.04013 0.04849 -0.04998 0.07358 -0.09108 42 3PY 0.01401 0.16394 -0.04497 -0.07358 0.10314 43 3PZ -0.04731 0.12542 0.11025 0.00931 -0.11835 44 4XX 0.01064 -0.00144 -0.00422 0.00204 0.00774 45 4YY -0.00587 -0.01416 0.00037 0.00056 -0.00050 46 4ZZ -0.00288 0.01529 0.00398 -0.00278 -0.00501 47 4XY -0.00317 -0.00536 0.00058 0.00572 -0.01044 48 4XZ -0.00647 0.00089 0.00405 -0.00321 0.00707 49 4YZ -0.00585 0.00289 0.00722 0.00456 -0.01014 50 4 Cl 1S 0.02008 -0.00098 0.00447 0.01081 -0.01326 51 2S -0.09080 0.00444 -0.02011 -0.04991 0.06347 52 2PX 0.02334 -0.02047 0.05398 0.07857 -0.13586 53 2PY -0.02786 -0.04273 -0.00327 -0.04519 0.10387 54 2PZ 0.02674 -0.03880 -0.02532 0.04229 -0.04566 55 3S 0.19155 -0.00952 0.04455 0.10522 -0.12485 56 3PX -0.05584 0.05065 -0.13396 -0.19606 0.34264 57 3PY 0.06686 0.10568 0.00856 0.11344 -0.26171 58 3PZ -0.06415 0.09583 0.06288 -0.10598 0.11571 59 4S 0.11296 -0.00855 0.03487 0.10229 -0.16182 60 4PX -0.00920 0.01669 -0.05217 -0.06531 0.10706 61 4PY 0.01221 0.03911 -0.00538 0.02851 -0.08629 62 4PZ -0.01328 0.03367 0.02906 -0.03041 0.02954 63 5XX -0.00207 0.00773 -0.01451 -0.01138 0.02068 64 5YY -0.00610 -0.01626 0.00184 -0.00069 0.00636 65 5ZZ -0.00387 0.00936 0.00912 0.00018 -0.00559 66 5XY 0.00791 0.00747 0.00540 0.01211 -0.02638 67 5XZ -0.00890 0.01213 0.00275 -0.01074 0.01332 68 5YZ 0.00813 -0.00126 -0.00501 0.00784 -0.00934 69 5 H 1S -0.11478 -0.20232 0.03705 0.04283 -0.06130 70 2S -0.04995 -0.12518 0.01999 0.03374 -0.05292 71 6 H 1S -0.12759 0.19204 0.10501 -0.01479 -0.09550 72 2S -0.05568 0.12247 0.07461 0.00496 -0.07282 73 7 H 1S -0.08058 -0.08794 0.14335 -0.07481 0.01299 74 2S -0.03777 -0.05239 0.10165 -0.05511 0.00924 75 8 H 1S -0.08358 -0.01077 -0.17987 -0.10437 -0.15226 76 2S -0.03288 -0.00551 -0.12148 -0.07137 -0.11407 77 9 H 1S -0.09126 0.02235 -0.04172 0.23257 0.11348 78 2S -0.04309 0.02118 -0.02652 0.17288 0.08513 21 22 23 24 25 O O O O O Eigenvalues -- -0.39580 -0.34182 -0.30129 -0.29709 -0.24247 1 1 C 1S 0.00744 -0.01709 0.00204 -0.00935 -0.00073 2 2S -0.01263 0.03403 -0.00476 0.01496 0.00271 3 2PX 0.30540 0.00116 0.00168 0.00888 -0.04659 4 2PY 0.16202 -0.25968 -0.04467 -0.05898 0.03167 5 2PZ -0.07233 -0.09392 0.03540 -0.04033 -0.08203 6 3S -0.06317 0.09406 -0.01011 0.06911 -0.00030 7 3PX 0.15122 -0.01435 0.00309 -0.00561 -0.00548 8 3PY 0.09071 -0.15774 -0.04734 -0.04110 0.00730 9 3PZ -0.02837 -0.04405 0.01559 -0.01880 -0.01750 10 4XX 0.01573 0.00158 -0.00210 0.00227 0.00044 11 4YY -0.01461 0.00593 -0.00021 0.00129 0.01262 12 4ZZ -0.00131 -0.00701 0.00253 -0.00438 -0.01272 13 4XY 0.00408 0.01154 -0.00064 0.00504 -0.00932 14 4XZ -0.01286 -0.00266 0.00102 -0.00161 -0.00382 15 4YZ -0.00541 0.00237 0.00392 -0.00148 -0.01356 16 2 S 1S -0.00561 -0.02465 -0.00045 -0.00568 -0.00098 17 2S 0.02560 0.11524 0.00088 0.03103 0.00302 18 2PX 0.10001 0.04779 -0.04239 0.06365 -0.11333 19 2PY 0.08006 -0.15791 -0.00315 -0.03767 0.08945 20 2PZ -0.01978 -0.09079 0.03946 -0.06597 -0.20965 21 3S -0.05755 -0.25222 -0.00749 -0.04635 -0.01480 22 3PX -0.25504 -0.12030 0.11411 -0.17048 0.30218 23 3PY -0.20626 0.40726 0.00861 0.09867 -0.23728 24 3PZ 0.04977 0.23306 -0.10493 0.17385 0.55502 25 4S -0.05683 -0.28252 -0.00426 -0.12972 0.00533 26 4PX -0.04036 -0.04950 0.03482 -0.05765 0.17801 27 4PY -0.03786 0.14744 -0.01371 0.02162 -0.14059 28 4PZ 0.00141 0.07804 -0.05653 0.07250 0.33963 29 5XX 0.03882 0.00520 -0.00621 0.01381 -0.00905 30 5YY -0.04185 0.02431 0.00872 0.00502 -0.00228 31 5ZZ 0.00397 -0.00915 -0.00645 -0.00514 0.00928 32 5XY -0.00389 0.01269 0.00588 0.00865 0.00568 33 5XZ -0.02668 -0.00892 0.01375 -0.01325 -0.00165 34 5YZ -0.01706 0.01631 -0.00166 0.00424 -0.00041 35 3 C 1S -0.02018 -0.02321 0.00029 -0.00476 0.00988 36 2S 0.04116 0.04863 -0.00150 0.00928 -0.02111 37 2PX 0.24418 0.11309 -0.08689 0.06839 -0.00439 38 2PY 0.14062 -0.06801 -0.11294 -0.03539 -0.00794 39 2PZ -0.06641 -0.06951 -0.00292 -0.14940 -0.03759 40 3S 0.09976 0.08956 -0.01812 0.04989 -0.02788 41 3PX 0.14881 0.08233 -0.02027 0.03263 0.03085 42 3PY 0.06425 -0.02052 -0.03281 0.00392 -0.02002 43 3PZ -0.04962 -0.04408 0.00358 -0.05044 0.01720 44 4XX 0.00215 -0.00359 -0.01804 0.01430 0.01559 45 4YY -0.01017 0.00274 0.02162 0.00550 0.00313 46 4ZZ 0.00635 -0.00226 -0.00530 -0.01875 -0.01475 47 4XY -0.00653 0.01511 -0.00065 -0.00209 -0.01056 48 4XZ -0.00812 0.00182 -0.00282 -0.01221 0.01319 49 4YZ -0.00099 -0.00538 -0.00335 0.00245 -0.00266 50 4 Cl 1S 0.00215 0.00143 -0.00035 0.00002 0.00378 51 2S -0.00969 -0.00699 0.00093 -0.00026 -0.01492 52 2PX -0.02916 -0.00082 -0.15297 0.08249 -0.07967 53 2PY -0.05727 -0.02390 -0.22282 -0.05046 0.02874 54 2PZ 0.03399 0.11751 -0.02166 -0.23525 0.00249 55 3S 0.02182 0.01384 -0.00509 -0.00016 0.04314 56 3PX 0.07330 0.00120 0.39170 -0.21211 0.21066 57 3PY 0.14425 0.06187 0.57096 0.12964 -0.07731 58 3PZ -0.08554 -0.29927 0.05533 0.60328 -0.00506 59 4S 0.01948 0.01862 0.00783 -0.00178 0.03321 60 4PX 0.03546 0.00662 0.22784 -0.12227 0.12856 61 4PY 0.05999 0.02199 0.32318 0.07398 -0.04889 62 4PZ -0.03484 -0.15252 0.03381 0.34383 0.00063 63 5XX 0.01217 0.00387 0.00406 -0.00158 0.00121 64 5YY -0.01173 0.00033 -0.00478 -0.00093 0.00600 65 5ZZ -0.00233 -0.00811 -0.00044 0.00202 -0.00124 66 5XY 0.00214 0.00179 0.00294 0.00173 -0.00288 67 5XZ -0.00133 -0.00943 0.00229 0.00201 0.00503 68 5YZ 0.00860 0.00817 0.00248 -0.00215 -0.00221 69 5 H 1S -0.11726 0.05612 0.11293 0.02563 -0.00526 70 2S -0.10193 0.05796 0.13502 0.03020 -0.00754 71 6 H 1S 0.01591 -0.03056 -0.03200 -0.11913 -0.06524 72 2S 0.01011 -0.04127 -0.03330 -0.14937 -0.11297 73 7 H 1S 0.21709 0.02021 -0.01981 0.02359 0.00026 74 2S 0.18888 0.01734 -0.01875 0.02559 -0.00267 75 8 H 1S -0.05027 -0.08250 -0.02087 -0.01873 0.08527 76 2S -0.03012 -0.08233 0.01992 -0.03290 0.12824 77 9 H 1S -0.02786 -0.06759 0.02277 -0.03020 -0.08615 78 2S -0.01929 -0.07974 0.02957 -0.04752 -0.13137 26 27 28 29 30 V V V V V Eigenvalues -- -0.00205 0.04197 0.07455 0.08796 0.11135 1 1 C 1S 0.03121 -0.09802 0.06071 -0.08329 -0.01143 2 2S -0.05520 0.13898 -0.07688 0.10951 -0.02347 3 2PX 0.00847 -0.05546 0.09884 0.06243 -0.07203 4 2PY 0.10688 -0.20171 0.19333 0.09935 0.09757 5 2PZ 0.04162 -0.04583 0.04633 0.06478 0.16446 6 3S -0.31795 1.22105 -0.71584 1.31538 0.42523 7 3PX 0.01320 -0.12161 0.33535 0.30454 -0.42731 8 3PY 0.14477 -0.43613 0.52297 0.30298 0.14490 9 3PZ 0.13082 -0.02704 0.12611 0.08135 0.49629 10 4XX -0.00242 0.00104 0.00645 -0.01448 0.00841 11 4YY 0.00731 -0.01061 0.01517 0.00149 -0.00518 12 4ZZ -0.00010 -0.01282 -0.00361 -0.00316 -0.01230 13 4XY -0.00960 0.00407 0.01733 0.00032 0.01630 14 4XZ -0.00040 -0.00376 0.00547 0.00688 -0.00681 15 4YZ 0.00169 -0.00881 -0.00509 0.00826 0.00044 16 2 S 1S -0.00187 -0.00662 0.03504 0.01125 0.00347 17 2S 0.01350 0.03757 -0.16688 -0.02636 -0.00623 18 2PX -0.10915 0.06356 0.08043 -0.00184 -0.00129 19 2PY -0.02919 0.12160 -0.06787 -0.00604 -0.02553 20 2PZ 0.00178 -0.01078 -0.08645 0.01274 -0.00305 21 3S -0.00598 -0.05349 0.38112 0.20672 0.06859 22 3PX 0.30109 -0.17408 -0.23136 0.01103 -0.00038 23 3PY 0.07843 -0.34001 0.19597 0.01176 0.09177 24 3PZ -0.00320 0.03040 0.25057 -0.03480 0.02365 25 4S -0.12217 -0.30824 1.24654 -0.12336 -0.09910 26 4PX 0.54960 -0.47352 -0.70179 -0.06022 0.08285 27 4PY 0.19885 -0.80581 0.59928 0.12440 -0.17492 28 4PZ -0.06707 0.01903 0.68042 -0.08647 -0.24973 29 5XX 0.07560 -0.03816 -0.03528 -0.00445 -0.02814 30 5YY -0.05570 0.09076 -0.01391 0.00612 0.00818 31 5ZZ -0.01453 -0.04316 0.03674 0.01779 0.02876 32 5XY -0.03073 0.02013 -0.04972 0.02627 -0.06850 33 5XZ -0.02739 0.05526 0.07516 -0.02338 -0.03579 34 5YZ 0.00551 0.05910 -0.01764 -0.01534 0.03961 35 3 C 1S -0.12586 -0.01056 0.05255 -0.07541 0.02032 36 2S 0.21280 0.01349 -0.07278 0.08508 -0.05426 37 2PX -0.11563 -0.28000 -0.36365 0.01941 0.08249 38 2PY 0.20531 0.16157 0.02724 -0.13140 0.21530 39 2PZ -0.20976 -0.04470 0.09610 0.20410 0.19519 40 3S 1.26492 0.03739 -0.65316 1.33503 -0.17383 41 3PX -0.16896 -0.49002 -0.89365 -0.06329 0.35636 42 3PY 0.34091 0.33316 -0.01565 -0.39147 0.85827 43 3PZ -0.33658 -0.13524 0.28421 0.54977 0.61530 44 4XX -0.01161 -0.00656 0.01844 0.00544 0.00054 45 4YY -0.00492 -0.00408 -0.00466 -0.01302 0.01517 46 4ZZ -0.01079 0.00826 0.00289 -0.00750 -0.01786 47 4XY 0.01364 -0.00739 0.01182 -0.01402 0.01658 48 4XZ -0.00044 -0.00797 -0.01134 -0.00213 -0.00118 49 4YZ 0.00180 0.01271 -0.00780 -0.00723 -0.00524 50 4 Cl 1S -0.01723 -0.01170 -0.00869 0.01179 0.00108 51 2S 0.08287 0.05601 0.03945 -0.03106 -0.00766 52 2PX 0.11684 0.05013 0.01033 -0.03291 -0.00365 53 2PY -0.07806 -0.05236 -0.03363 0.00177 0.00318 54 2PZ 0.04874 0.04169 0.02478 -0.00566 0.00516 55 3S -0.17253 -0.11890 -0.09498 0.18600 0.00604 56 3PX -0.31343 -0.13421 -0.02314 0.09533 0.00817 57 3PY 0.20847 0.14076 0.09289 -0.00568 0.00314 58 3PZ -0.13014 -0.11322 -0.06667 0.02023 -0.01240 59 4S -0.44265 -0.34889 -0.23488 -0.10696 0.05541 60 4PX -0.49150 -0.30882 -0.15875 0.06818 0.00937 61 4PY 0.35283 0.27153 0.18572 0.00154 -0.16314 62 4PZ -0.22400 -0.19451 -0.15799 -0.03970 -0.06302 63 5XX 0.04110 0.00921 -0.01758 -0.00552 0.01077 64 5YY 0.00379 0.00492 0.01422 0.01334 -0.02531 65 5ZZ -0.02493 -0.00095 0.01082 0.02285 0.00534 66 5XY -0.05793 -0.04179 -0.01170 -0.00628 0.03454 67 5XZ 0.03770 0.03187 0.00944 0.00386 0.02219 68 5YZ -0.02309 -0.02372 -0.03499 -0.01875 0.00106 69 5 H 1S 0.00906 -0.04143 0.01848 -0.06160 0.11762 70 2S -0.12022 -0.00498 -0.03474 -0.94849 1.35996 71 6 H 1S -0.03603 0.04285 -0.01017 -0.03365 -0.08469 72 2S -0.23416 0.14318 -0.09231 -1.05332 -1.00388 73 7 H 1S -0.02628 0.02741 0.03361 -0.06385 0.07254 74 2S 0.03527 -0.13453 0.00239 -0.86188 0.63439 75 8 H 1S 0.03578 -0.01836 -0.00604 -0.00701 -0.05658 76 2S 0.13932 -0.20311 0.08293 -0.48765 -0.39556 77 9 H 1S 0.00271 -0.04903 -0.01829 0.01388 -0.04680 78 2S -0.02970 -0.39884 -0.07199 -0.67565 -0.74189 31 32 33 34 35 V V V V V Eigenvalues -- 0.14058 0.15036 0.16094 0.34163 0.36340 1 1 C 1S 0.06308 -0.00510 0.03661 -0.01249 -0.01606 2 2S -0.05807 0.00033 -0.04194 0.07238 0.11371 3 2PX -0.16080 0.29769 0.13243 0.02470 -0.05820 4 2PY -0.24277 -0.12759 -0.14371 0.15384 -0.01322 5 2PZ 0.14657 0.20689 -0.24162 0.03522 0.00771 6 3S -1.25528 0.10817 -0.65960 -0.06106 -0.24665 7 3PX -0.41342 0.99228 0.49352 0.06005 -0.07958 8 3PY -0.56277 -0.47327 -0.34806 0.39228 -0.00896 9 3PZ 0.49973 0.73187 -0.88130 0.00648 -0.05901 10 4XX 0.01566 0.00198 -0.00195 0.00620 0.00521 11 4YY -0.00455 0.00757 -0.00721 -0.02726 -0.03249 12 4ZZ 0.00423 -0.01325 0.01681 0.01632 0.03034 13 4XY -0.00239 -0.01559 -0.00058 -0.00058 -0.02020 14 4XZ -0.00120 0.00721 0.00918 0.00122 -0.01286 15 4YZ -0.00701 -0.00637 -0.00057 -0.01545 -0.00842 16 2 S 1S -0.00469 -0.00387 -0.00706 -0.05280 0.01151 17 2S 0.01476 0.01032 0.01672 0.02977 -0.02530 18 2PX 0.05718 -0.01293 0.01693 0.00005 -0.12331 19 2PY 0.04764 -0.00798 0.02764 -0.04318 0.22242 20 2PZ -0.00401 0.01279 0.00290 -0.10064 -0.03229 21 3S -0.07571 -0.06774 -0.13051 -1.28784 0.23218 22 3PX -0.18379 0.04607 -0.04137 -0.00515 0.47939 23 3PY -0.15186 0.01939 -0.07824 0.14535 -0.90784 24 3PZ 0.02380 -0.03182 -0.01306 0.38471 0.13642 25 4S -0.00156 0.04552 0.10202 2.34635 -0.11091 26 4PX -0.08546 -0.15768 -0.36580 -0.29725 -0.52866 27 4PY -0.06904 0.08789 -0.29513 0.29702 1.10242 28 4PZ -0.16909 -0.14871 0.07311 -0.04401 -0.12016 29 5XX -0.03175 0.04719 -0.04572 -0.09629 0.01887 30 5YY 0.01714 -0.05239 0.03760 -0.11572 -0.03788 31 5ZZ 0.01129 0.00062 -0.00376 0.02928 0.02781 32 5XY 0.00561 0.02937 0.01176 -0.08804 0.03996 33 5XZ 0.01084 0.03506 -0.00612 0.06285 -0.03419 34 5YZ 0.02604 0.03188 -0.02910 -0.06686 -0.04342 35 3 C 1S -0.04569 0.01697 -0.02900 0.00170 0.00279 36 2S 0.02728 0.00108 0.06418 0.07684 0.04893 37 2PX -0.10804 0.11496 0.00076 -0.06045 0.12676 38 2PY -0.16495 0.05881 0.18834 -0.02576 0.05255 39 2PZ 0.16125 -0.00449 0.19441 -0.01719 -0.02524 40 3S 1.01096 -0.43790 0.32675 -0.48946 -0.32824 41 3PX -0.19748 0.10820 0.00981 -0.23657 0.05141 42 3PY -0.39378 0.10084 0.52478 -0.33342 -0.21256 43 3PZ 0.39293 -0.04111 0.70680 0.40133 0.17267 44 4XX 0.00246 -0.01005 0.00366 -0.01351 -0.00360 45 4YY -0.00864 -0.00056 0.00674 0.00333 0.00565 46 4ZZ -0.00980 0.01389 -0.01026 0.00757 -0.00114 47 4XY -0.00142 0.00366 -0.01214 0.01195 0.00193 48 4XZ -0.00519 -0.00457 0.00147 0.01936 -0.00141 49 4YZ -0.00045 0.00456 -0.00126 -0.00515 0.01170 50 4 Cl 1S -0.00066 -0.00763 -0.00210 -0.02554 -0.03068 51 2S 0.00058 0.01228 0.01189 0.03523 0.04350 52 2PX 0.01048 0.01778 0.01092 0.02904 -0.03138 53 2PY 0.02394 0.02336 0.00718 -0.01893 0.00513 54 2PZ -0.00288 -0.01433 -0.00560 -0.07171 -0.01473 55 3S -0.01284 -0.14132 -0.01868 -0.50298 -0.60296 56 3PX -0.03876 -0.05768 -0.02546 -0.09969 0.12596 57 3PY -0.07885 -0.06841 -0.02469 0.06815 -0.01371 58 3PZ 0.01187 0.04153 0.03039 0.26163 0.04646 59 4S 0.02900 0.20385 -0.07507 0.74228 0.84318 60 4PX 0.06678 0.04375 -0.08848 0.19318 -0.07479 61 4PY 0.06287 -0.05452 -0.00070 -0.13163 -0.08604 62 4PZ -0.04576 0.04026 -0.15384 -0.18349 0.05791 63 5XX -0.01616 -0.00226 0.02105 -0.03108 -0.01848 64 5YY 0.00724 -0.01622 -0.01511 -0.04877 -0.06235 65 5ZZ 0.00331 -0.01558 0.00418 -0.02535 -0.04395 66 5XY 0.00940 0.02806 0.00679 0.00500 0.03841 67 5XZ -0.00024 -0.01652 0.03212 -0.04215 -0.04123 68 5YZ -0.02159 0.01518 -0.02451 -0.00057 0.02124 69 5 H 1S -0.04904 0.00106 0.01578 -0.05074 0.00019 70 2S -0.95179 0.35370 0.51945 -0.41617 0.09026 71 6 H 1S -0.04333 0.04526 -0.08153 -0.04955 -0.02147 72 2S -0.70766 0.15217 -1.25142 -0.18502 -0.09370 73 7 H 1S 0.07039 -0.05032 -0.05561 -0.00190 0.04504 74 2S 1.40466 -0.71825 -0.69726 -0.25645 0.06812 75 8 H 1S 0.03597 0.11787 0.01424 -0.06554 -0.02595 76 2S 0.82162 1.59703 0.60646 -0.44410 -0.30473 77 9 H 1S -0.01013 -0.07421 0.10176 0.01139 0.08728 78 2S -0.07414 -1.06552 1.41755 -0.18630 -0.00792 36 37 38 39 40 V V V V V Eigenvalues -- 0.37672 0.37801 0.41416 0.41907 0.46012 1 1 C 1S -0.01755 -0.02100 -0.00994 -0.00717 0.00365 2 2S 0.03147 0.18490 -0.02078 -0.05629 -0.03165 3 2PX 0.12895 -0.05320 0.26422 0.33874 -0.08120 4 2PY 0.03132 0.06482 0.03732 0.07064 -0.01573 5 2PZ -0.07086 0.06960 -0.09171 -0.12835 -0.13770 6 3S 0.20493 -0.52275 0.34926 0.29311 0.01836 7 3PX -0.17395 0.13294 -0.49282 -0.48705 0.09925 8 3PY -0.23123 0.14006 -0.00879 -0.09770 -0.01746 9 3PZ -0.00103 -0.04213 0.01901 0.09822 0.14316 10 4XX 0.00177 0.03137 0.01988 0.03218 -0.00039 11 4YY -0.01857 -0.06150 -0.01357 -0.03804 0.01694 12 4ZZ 0.00964 0.03208 -0.01156 -0.01753 -0.02128 13 4XY -0.00897 -0.04346 0.03150 0.02526 -0.01011 14 4XZ -0.00202 0.00409 -0.01948 -0.02750 0.00893 15 4YZ -0.01034 -0.03038 0.01120 -0.00975 0.00136 16 2 S 1S 0.00912 -0.01910 0.00535 0.00122 -0.00091 17 2S 0.01897 -0.01847 0.00389 -0.00416 0.00663 18 2PX 0.19917 0.13354 0.04056 -0.06074 -0.00552 19 2PY 0.06772 0.11802 -0.05381 0.04725 -0.03941 20 2PZ -0.16514 0.18487 0.08056 -0.00541 0.05382 21 3S 0.28804 -0.54721 0.15410 0.02782 -0.00694 22 3PX -0.83878 -0.55101 -0.17186 0.23936 0.01032 23 3PY -0.28305 -0.51408 0.22314 -0.19529 0.18072 24 3PZ 0.68308 -0.76600 -0.32541 0.00848 -0.22460 25 4S -0.85110 1.34790 -0.48451 -0.24763 0.02550 26 4PX 1.24114 0.43341 0.40460 -0.10891 -0.02883 27 4PY 0.14217 1.02552 -0.49465 -0.02379 -0.27004 28 4PZ -0.99914 1.16333 0.18387 -0.11614 0.31551 29 5XX 0.08482 0.01429 -0.04004 -0.03700 0.10562 30 5YY -0.03097 -0.11461 0.05688 -0.00327 -0.00184 31 5ZZ 0.01697 -0.01275 -0.00167 0.01637 -0.08719 32 5XY -0.02335 -0.05795 -0.09640 -0.16948 -0.00888 33 5XZ -0.09918 0.05102 -0.07652 0.01659 0.05801 34 5YZ 0.03176 -0.10143 0.01975 0.04358 0.04531 35 3 C 1S 0.02388 0.01251 -0.00313 -0.01084 -0.02023 36 2S -0.16000 0.01149 -0.09379 0.08793 0.20365 37 2PX -0.01465 -0.00513 0.03700 -0.16483 0.13065 38 2PY -0.04148 0.13635 -0.27803 -0.19701 -0.10721 39 2PZ -0.00993 0.00554 0.01756 -0.03340 0.20823 40 3S 0.48384 -0.36704 0.48933 -0.24854 -0.52786 41 3PX 0.08681 -0.30979 0.08494 0.32058 0.04598 42 3PY 0.09100 -0.19391 0.26584 0.15637 -0.05029 43 3PZ -0.00448 0.06819 0.00747 0.11877 -0.12972 44 4XX 0.05983 -0.00250 0.00452 -0.03202 -0.04699 45 4YY -0.03963 0.00638 0.01630 0.04009 -0.01520 46 4ZZ -0.02474 0.00387 -0.04338 -0.02025 0.04064 47 4XY 0.03102 -0.00314 0.01791 0.06712 0.06461 48 4XZ -0.07322 -0.00272 -0.00080 -0.00396 -0.04849 49 4YZ 0.00407 -0.01445 -0.01439 0.01313 0.03774 50 4 Cl 1S -0.00018 0.00646 -0.03647 0.01401 -0.02509 51 2S -0.01203 -0.00789 0.04448 -0.03628 -0.00205 52 2PX -0.01239 0.02564 -0.09189 0.19974 -0.01547 53 2PY -0.02441 -0.00565 0.15526 0.00854 -0.18171 54 2PZ 0.06848 0.00834 0.04534 0.06467 0.12048 55 3S -0.02907 0.12932 -0.73505 0.24037 -0.58390 56 3PX 0.01562 -0.09382 0.32942 -0.76456 0.01944 57 3PY 0.09974 0.01779 -0.57517 -0.01641 0.73024 58 3PZ -0.25117 -0.02518 -0.17324 -0.25350 -0.48764 59 4S 0.11493 -0.16912 0.89647 -0.07138 1.05918 60 4PX 0.13159 0.11733 -0.32012 0.89464 0.26463 61 4PY -0.11519 0.01780 0.55201 -0.19045 -0.99935 62 4PZ 0.17538 -0.01138 0.11951 0.35272 0.70936 63 5XX -0.09997 0.01346 -0.08117 0.02629 -0.10898 64 5YY 0.01869 0.02019 -0.05631 -0.02449 -0.06299 65 5ZZ 0.04066 -0.00120 -0.03700 0.01482 -0.02194 66 5XY 0.05187 0.00315 0.05144 0.06630 0.14361 67 5XZ 0.01060 0.01473 0.01071 -0.02501 -0.11301 68 5YZ -0.02348 -0.02951 0.01394 0.03960 0.10077 69 5 H 1S -0.00669 0.00772 0.08096 0.22163 -0.04296 70 2S 0.27703 0.13113 -0.12334 -0.16789 -0.25505 71 6 H 1S -0.06272 -0.04182 -0.16048 -0.06303 0.07402 72 2S 0.21570 -0.14743 -0.06554 -0.09990 -0.27348 73 7 H 1S -0.00764 0.01627 0.14680 0.21932 -0.02690 74 2S -0.32111 -0.22604 -0.05714 -0.11486 0.06955 75 8 H 1S 0.02453 0.08879 -0.14845 -0.12028 0.06264 76 2S 0.03783 -0.19624 -0.07097 -0.13833 0.04425 77 9 H 1S 0.05004 0.03110 -0.04465 -0.06235 -0.06196 78 2S 0.11451 -0.33296 0.01175 0.04720 0.03968 41 42 43 44 45 V V V V V Eigenvalues -- 0.48291 0.50755 0.51763 0.55506 0.58015 1 1 C 1S -0.00152 0.00715 0.00316 -0.00413 -0.02576 2 2S 0.01742 -0.00692 -0.01599 0.01567 0.12216 3 2PX -0.05126 -0.04232 0.25348 -0.20797 -0.16116 4 2PY -0.11053 0.03256 -0.28352 0.15320 -0.76206 5 2PZ 0.31757 -0.16816 0.24881 -0.38551 -0.29639 6 3S -0.04484 -0.27286 -0.01344 0.05825 -0.11357 7 3PX 0.00017 0.43240 -0.31480 0.28472 0.36101 8 3PY 0.36740 0.03322 0.28552 -0.38612 1.87659 9 3PZ -0.51695 0.52660 -0.33673 0.76816 0.64910 10 4XX -0.04113 0.02023 -0.00628 0.01866 -0.00421 11 4YY -0.00640 0.00799 -0.01781 0.02890 0.06268 12 4ZZ 0.04805 -0.03039 0.02619 -0.05155 -0.03278 13 4XY 0.00525 -0.01387 0.03462 -0.03480 0.04601 14 4XZ 0.01709 -0.00632 -0.01736 0.00087 -0.00201 15 4YZ 0.03773 -0.04542 0.00959 -0.01939 0.02815 16 2 S 1S -0.00881 -0.01805 0.00067 -0.00040 -0.01425 17 2S 0.00530 -0.01920 0.00912 0.01828 0.01474 18 2PX -0.03124 -0.01927 -0.00850 -0.03629 0.03275 19 2PY -0.02884 0.03822 0.00060 -0.03207 0.08020 20 2PZ -0.01813 -0.02382 0.04341 0.03961 0.01043 21 3S -0.22284 -0.52443 0.04086 0.03023 -0.35756 22 3PX 0.11562 0.15907 0.02094 0.08512 -0.12728 23 3PY 0.12480 -0.18176 0.01646 0.13570 -0.22894 24 3PZ 0.07415 0.09855 -0.16249 -0.10789 -0.00670 25 4S 0.61937 0.92657 0.01227 0.36370 1.64497 26 4PX -0.30744 -0.36025 -0.06395 -0.62783 0.35204 27 4PY 0.07326 0.59976 -0.11845 -0.15230 1.09340 28 4PZ 0.18478 -0.26199 0.06880 -0.07514 0.30038 29 5XX -0.02695 -0.23476 -0.15584 0.07328 -0.03671 30 5YY 0.07938 -0.13140 0.09416 -0.16513 0.17924 31 5ZZ -0.05741 0.24291 0.09086 0.16108 -0.09235 32 5XY 0.08156 0.05389 -0.04413 0.11217 0.01967 33 5XZ -0.05712 0.08078 -0.19561 -0.12574 0.04849 34 5YZ -0.18376 0.09017 -0.05571 0.14467 0.11862 35 3 C 1S -0.00655 -0.00068 -0.01086 -0.01355 0.00009 36 2S 0.13222 -0.03763 0.06713 0.12060 -0.00665 37 2PX 0.01503 -0.25064 -0.16792 0.25414 0.14717 38 2PY 0.36182 -0.04990 -0.03342 0.19269 0.00934 39 2PZ -0.13564 0.00695 -0.52501 -0.44762 -0.02240 40 3S -0.49993 0.05573 -0.08803 -0.20528 -0.11408 41 3PX -0.08093 0.37168 0.34629 -0.53443 -0.30871 42 3PY -0.74246 0.20729 0.06008 -0.45395 -0.00354 43 3PZ 0.25142 -0.03613 0.94270 1.16565 0.02223 44 4XX 0.01426 -0.00878 0.04249 0.07444 -0.02191 45 4YY -0.01286 0.04084 0.02807 -0.01471 -0.00217 46 4ZZ 0.01644 -0.02955 -0.05357 -0.03319 0.00845 47 4XY -0.02516 -0.02486 -0.01550 -0.00231 0.00276 48 4XZ -0.00604 0.06933 0.00426 -0.03216 -0.00241 49 4YZ -0.00491 -0.02341 -0.02909 -0.01476 -0.00067 50 4 Cl 1S -0.00433 0.01780 0.00003 -0.00685 0.00046 51 2S 0.00087 -0.00121 0.00032 0.00642 0.00297 52 2PX 0.05907 -0.12376 -0.04798 0.05936 0.02522 53 2PY 0.06800 0.00391 -0.14716 0.01711 0.02627 54 2PZ 0.19416 0.14062 -0.01488 0.01745 -0.01271 55 3S -0.10408 0.40900 -0.00519 -0.15065 0.01983 56 3PX -0.21532 0.52568 0.21253 -0.23621 -0.10265 57 3PY -0.28282 -0.02731 0.56600 -0.07953 -0.10088 58 3PZ -0.74844 -0.54559 0.08249 -0.05038 0.04540 59 4S 0.40203 -0.65051 0.25848 0.34663 -0.14151 60 4PX 0.45504 -0.83752 -0.10735 0.51259 0.05968 61 4PY 0.27539 0.02844 -0.83286 0.06670 0.17543 62 4PZ 0.92459 0.63125 -0.18217 -0.07522 -0.08028 63 5XX -0.03262 0.23148 0.05274 -0.17306 0.00038 64 5YY 0.05321 -0.04659 -0.07709 0.03499 0.00035 65 5ZZ -0.02824 -0.05143 0.04979 0.12248 0.00205 66 5XY -0.05113 -0.10185 0.01787 0.02079 0.01235 67 5XZ -0.04278 0.01815 0.12694 0.05544 -0.03210 68 5YZ -0.02508 0.01533 -0.07351 -0.13955 -0.00424 69 5 H 1S -0.17668 0.13548 -0.02405 -0.15531 0.04437 70 2S -0.14990 0.06049 -0.08581 -0.25062 0.10800 71 6 H 1S -0.03772 -0.09863 -0.27044 -0.31923 0.02868 72 2S -0.12109 -0.00428 -0.13852 -0.35298 -0.05893 73 7 H 1S -0.13951 0.02021 0.06081 0.03763 -0.16767 74 2S 0.08627 -0.19844 -0.01183 0.16998 -0.34336 75 8 H 1S -0.14047 0.14720 -0.14142 0.22050 -0.29561 76 2S -0.20129 0.16489 0.14431 0.04172 -0.45327 77 9 H 1S 0.20763 -0.21322 0.07775 -0.21766 -0.28421 78 2S -0.03530 -0.14337 -0.01097 -0.12059 -0.42116 46 47 48 49 50 V V V V V Eigenvalues -- 0.64108 0.69478 0.79348 0.81674 0.84008 1 1 C 1S -0.00707 -0.01447 0.00523 -0.01015 -0.02362 2 2S 0.03512 -0.04937 0.08109 0.08054 0.00737 3 2PX 0.03474 -0.39046 -0.36970 0.27856 -0.33344 4 2PY 0.04303 0.13815 0.00603 -0.13359 0.14169 5 2PZ -0.19550 0.13336 0.10138 0.38959 0.51860 6 3S 0.19503 0.42280 -0.09976 -0.07752 0.12007 7 3PX -0.18829 1.00549 0.88902 -0.51485 0.80181 8 3PY -0.05193 -0.21035 -0.25890 0.31607 -0.06725 9 3PZ 0.47221 -0.42067 -0.39357 -0.76414 -1.02634 10 4XX -0.00107 -0.05116 0.01620 -0.04331 0.03416 11 4YY 0.04360 0.03681 -0.02101 0.07610 0.02382 12 4ZZ -0.02257 0.00783 0.01951 -0.02936 -0.06786 13 4XY -0.00592 -0.00774 0.06673 -0.03981 0.06497 14 4XZ -0.01068 0.06513 0.06812 0.00299 -0.02847 15 4YZ 0.03204 0.00631 -0.06519 -0.04409 -0.04451 16 2 S 1S 0.01575 0.00320 0.00760 -0.00048 -0.00323 17 2S 0.00740 0.00264 -0.00580 0.00423 0.00650 18 2PX 0.06170 0.02933 0.02009 0.00006 0.00403 19 2PY -0.00968 0.00634 -0.00443 -0.00012 0.02498 20 2PZ 0.01019 -0.00879 0.00056 0.00451 0.01077 21 3S 0.45381 0.09361 0.19299 -0.00445 -0.07618 22 3PX -0.19494 -0.10622 -0.09028 0.00904 -0.03496 23 3PY 0.05622 -0.01369 0.04803 0.01409 -0.12542 24 3PZ -0.07553 0.02466 0.00269 -0.00465 -0.03885 25 4S -1.75289 -0.30264 -0.28910 -0.04445 0.04139 26 4PX 1.09232 -0.17279 -0.06649 0.09209 -0.11021 27 4PY 0.10168 -0.30532 -0.10959 -0.09015 -0.05107 28 4PZ -0.59837 -0.08696 -0.01567 0.23396 0.24274 29 5XX -0.16214 0.04905 -0.30549 -0.06387 -0.16308 30 5YY 0.08652 0.08408 0.13960 -0.10970 -0.02946 31 5ZZ 0.09468 -0.12126 0.17485 0.18837 0.20997 32 5XY 0.23524 0.14442 -0.52191 0.16766 0.09008 33 5XZ -0.03870 0.10169 -0.15615 -0.03113 -0.28705 34 5YZ -0.01954 -0.05462 0.30921 0.20571 0.21014 35 3 C 1S -0.00575 0.01015 0.00835 -0.00460 -0.00455 36 2S -0.01854 0.07512 0.02508 0.15345 0.36872 37 2PX -0.78609 -0.20126 -0.00697 0.17299 -0.08559 38 2PY 0.34938 -0.30116 0.30006 0.32086 -0.53307 39 2PZ 0.10558 -0.22754 -0.21958 0.55866 0.09954 40 3S 0.15401 -0.38596 0.04247 -0.40490 -1.06491 41 3PX 2.02194 0.49737 0.19102 -0.32857 0.02431 42 3PY -0.88454 0.89936 -0.44431 -0.46324 1.04944 43 3PZ -0.24594 0.53736 0.21132 -0.95697 -0.20690 44 4XX -0.00221 -0.07418 -0.03384 0.05468 0.11043 45 4YY -0.01842 0.11450 0.01802 0.09996 -0.08066 46 4ZZ 0.00404 -0.03802 0.00052 -0.13180 0.02421 47 4XY -0.03070 -0.03273 0.13273 0.03088 -0.01632 48 4XZ 0.03661 -0.07614 0.06179 -0.00877 0.03124 49 4YZ 0.00799 0.03471 -0.03047 0.01245 0.04338 50 4 Cl 1S -0.02331 -0.00809 -0.00466 -0.00319 -0.00182 51 2S -0.00225 -0.00116 -0.01000 0.00459 0.00884 52 2PX 0.06271 0.04243 -0.00207 0.01931 0.03452 53 2PY -0.01689 0.04128 0.01191 -0.00614 0.00392 54 2PZ -0.03257 0.01005 -0.00991 -0.01313 0.00469 55 3S -0.57573 -0.19717 -0.13845 -0.06671 -0.02498 56 3PX -0.22674 -0.17182 0.00697 -0.08489 -0.14822 57 3PY 0.04484 -0.14377 -0.04960 0.03153 -0.02014 58 3PZ 0.13941 -0.03137 0.03422 0.05952 -0.02184 59 4S 1.74312 0.39032 0.48698 -0.02061 -0.18961 60 4PX 0.83147 0.22911 0.20843 0.06804 0.02763 61 4PY -0.53246 -0.10442 -0.07248 0.06428 0.06122 62 4PZ 0.27673 -0.02599 0.07516 -0.05358 -0.02793 63 5XX 0.00667 0.15247 -0.07593 -0.19428 -0.10685 64 5YY 0.02546 -0.41788 0.07145 -0.09298 0.28257 65 5ZZ -0.12461 0.21723 -0.03491 0.27872 -0.16372 66 5XY -0.03905 0.24872 -0.03079 -0.13239 0.00044 67 5XZ -0.02574 0.21930 -0.27679 0.05406 0.08091 68 5YZ 0.12364 0.06592 0.16393 0.09709 0.02621 69 5 H 1S -0.12756 0.33310 0.41717 0.39180 -0.43410 70 2S 0.07872 0.33839 -0.60908 -0.75287 1.23819 71 6 H 1S 0.01061 -0.04592 0.17601 -0.57953 0.03332 72 2S 0.15215 -0.23529 -0.08129 1.29144 0.05356 73 7 H 1S -0.04443 -0.38464 0.01388 -0.19762 0.06409 74 2S 0.09637 -0.29890 -0.51315 0.26538 -0.92585 75 8 H 1S 0.00412 0.02368 0.08730 0.19931 -0.22107 76 2S -0.02002 0.15921 0.40474 -0.72498 0.20410 77 9 H 1S -0.11765 0.03123 0.13932 -0.21626 -0.45674 78 2S -0.12910 0.04702 0.17939 0.62894 0.91889 51 52 53 54 55 V V V V V Eigenvalues -- 0.86100 0.86495 0.86634 0.88590 0.89224 1 1 C 1S -0.00559 -0.01094 -0.00739 -0.00313 0.00109 2 2S 0.02127 0.20744 -0.09123 0.07073 0.14466 3 2PX 0.41538 0.23503 -0.09306 -0.12770 -0.38201 4 2PY 0.07149 0.40089 0.10600 0.08892 0.23426 5 2PZ -0.17047 -0.05050 -0.32774 -0.30671 0.03041 6 3S -0.12151 -0.68091 0.25139 -0.10413 -0.37012 7 3PX -0.63742 -0.12695 0.50801 0.22315 0.40621 8 3PY 0.01224 -0.41814 -0.34004 -0.12895 -0.39301 9 3PZ 0.15092 0.13118 0.92973 0.33250 0.19548 10 4XX -0.10826 -0.03898 0.04200 -0.07589 0.05560 11 4YY 0.05227 0.07711 -0.06528 -0.02121 -0.01912 12 4ZZ 0.05697 0.00079 -0.00094 0.10372 -0.01036 13 4XY -0.03054 0.03628 0.00127 0.05002 0.06143 14 4XZ 0.06671 0.06523 0.10411 0.00552 -0.09786 15 4YZ 0.00016 0.02696 0.07648 -0.00581 0.07790 16 2 S 1S -0.00229 -0.00564 -0.00159 -0.00045 0.00132 17 2S -0.00018 -0.00161 0.00221 0.00403 0.00239 18 2PX 0.00305 -0.00969 -0.00559 -0.00941 0.00834 19 2PY 0.00589 0.01723 0.01362 0.00107 -0.01762 20 2PZ 0.01416 0.00959 -0.00156 -0.00005 -0.01194 21 3S -0.06452 -0.16341 -0.03886 -0.00398 0.04348 22 3PX -0.01961 0.05603 0.02250 0.04059 -0.05726 23 3PY -0.03056 -0.09512 -0.06332 0.00669 0.08590 24 3PZ -0.07079 -0.05342 0.01433 0.00116 0.06236 25 4S 0.25311 0.15333 0.13038 0.00511 -0.14027 26 4PX -0.09664 -0.20628 -0.19502 -0.07944 0.17222 27 4PY -0.13677 0.13933 0.06499 0.06087 -0.09108 28 4PZ 0.25571 0.07626 -0.05302 -0.00705 -0.09775 29 5XX -0.41704 0.06392 -0.32168 0.12640 -0.20308 30 5YY 0.01952 0.31738 0.39744 -0.09229 0.14591 31 5ZZ 0.39594 -0.39339 -0.07045 -0.01896 0.06349 32 5XY 0.27984 -0.02957 -0.16162 -0.15933 0.19898 33 5XZ 0.00211 -0.18206 -0.37920 0.12374 -0.03728 34 5YZ -0.02459 0.29818 -0.51293 0.23967 -0.23273 35 3 C 1S 0.00678 -0.00388 0.00320 -0.01172 0.00256 36 2S -0.13822 -0.10335 0.10881 0.13637 -0.05237 37 2PX 0.23000 -0.02245 0.14825 0.03089 0.22287 38 2PY -0.09739 0.02805 -0.17821 0.06402 0.38105 39 2PZ -0.21152 0.12785 0.25338 0.20396 0.18224 40 3S 0.34126 0.11098 -0.51468 -0.33914 0.30300 41 3PX -0.53601 -0.10220 -0.33875 0.00341 -0.31374 42 3PY 0.39139 -0.22619 0.35246 -0.32788 -0.49899 43 3PZ 0.08196 -0.02210 -0.47507 -0.21288 -0.57757 44 4XX -0.00404 0.01319 0.08416 0.02205 -0.00571 45 4YY -0.00725 0.00819 0.01873 0.04049 0.08357 46 4ZZ -0.01881 -0.02865 -0.06781 -0.03561 -0.09487 47 4XY 0.05695 0.02593 -0.02531 -0.00223 0.00314 48 4XZ 0.07157 -0.00885 0.03966 0.00856 -0.00251 49 4YZ 0.13322 -0.08354 0.00654 -0.09698 0.07107 50 4 Cl 1S -0.00015 0.00306 0.00079 0.00137 0.00233 51 2S 0.00357 0.00318 0.01065 0.00219 -0.00063 52 2PX 0.01058 -0.00666 0.01880 -0.00084 -0.01004 53 2PY -0.00273 -0.01386 -0.01880 -0.01115 -0.02366 54 2PZ -0.00585 -0.00218 0.00016 0.00308 -0.00413 55 3S 0.01244 0.08287 0.04489 0.03490 0.05803 56 3PX -0.05796 0.03476 -0.08145 0.01350 0.04003 57 3PY 0.02180 0.05617 0.08062 0.04346 0.10749 58 3PZ 0.01387 0.00992 -0.00219 -0.00686 0.01709 59 4S -0.30507 -0.16000 -0.36262 -0.00349 -0.17348 60 4PX -0.09790 -0.08570 -0.09148 0.01458 -0.10665 61 4PY 0.11094 -0.03643 0.02540 -0.07084 -0.04920 62 4PZ -0.13678 -0.01992 -0.06131 0.04219 -0.01241 63 5XX -0.16441 0.31893 -0.07062 0.08489 0.09750 64 5YY 0.35856 -0.06286 -0.01039 0.31004 0.07454 65 5ZZ -0.21295 -0.23440 0.10328 -0.37089 -0.17031 66 5XY 0.20520 0.03571 -0.31209 0.09025 0.30608 67 5XZ 0.03890 -0.28790 0.09341 0.49009 0.07114 68 5YZ -0.04501 -0.38676 0.15151 0.29634 -0.26570 69 5 H 1S 0.21101 -0.07712 -0.04045 -0.09969 0.48026 70 2S -0.13539 -0.20648 0.21633 -0.16108 -0.90835 71 6 H 1S 0.37923 -0.24699 -0.21354 -0.42283 -0.08098 72 2S -0.49962 0.22638 0.60757 0.68542 0.60465 73 7 H 1S -0.55367 -0.51472 -0.19668 -0.14534 0.49230 74 2S 1.00566 0.70376 0.14756 0.15890 -0.59426 75 8 H 1S 0.07988 -0.16875 0.07616 -0.31564 -0.45690 76 2S -0.36041 0.33997 0.45488 0.57270 1.01430 77 9 H 1S 0.17424 -0.11343 0.01748 0.44100 -0.15496 78 2S -0.28382 0.05177 -0.78026 -0.68391 0.09015 56 57 58 59 60 V V V V V Eigenvalues -- 0.90244 0.92030 0.95651 0.96861 1.00895 1 1 C 1S -0.00268 -0.00523 -0.00965 0.01386 0.04477 2 2S 0.22203 0.00552 -0.62272 -0.95130 -0.86652 3 2PX 0.23803 0.03405 -0.10649 -0.04032 -0.05390 4 2PY 0.01459 0.48702 -0.09287 -0.10266 0.00886 5 2PZ 0.32699 -0.02654 -0.10132 0.07696 0.09767 6 3S -0.57191 -0.42449 1.48887 1.87572 1.56459 7 3PX -0.30887 -0.07766 0.44485 0.17703 0.12122 8 3PY -0.09681 -0.51075 0.17262 0.43295 0.26183 9 3PZ -0.22825 0.13130 0.17104 -0.11314 -0.12919 10 4XX 0.10838 -0.02411 -0.02705 -0.02057 -0.03024 11 4YY 0.06886 0.03376 -0.08224 -0.05615 0.02237 12 4ZZ -0.13882 -0.00221 0.00047 -0.05688 -0.04863 13 4XY -0.05120 0.08699 0.00703 -0.03151 0.01057 14 4XZ 0.06106 -0.05972 0.03131 -0.01796 0.01308 15 4YZ 0.00590 0.05091 -0.01522 -0.00476 0.00091 16 2 S 1S -0.00018 -0.00740 -0.00969 -0.01360 0.00515 17 2S 0.00378 0.00220 -0.00092 -0.01939 0.00706 18 2PX -0.01497 -0.00803 -0.03174 -0.00139 0.02588 19 2PY 0.00546 0.02248 0.02508 0.00707 0.00825 20 2PZ -0.01829 0.01190 0.00480 0.00752 -0.00171 21 3S 0.00430 -0.19561 -0.25940 -0.42309 0.17473 22 3PX 0.07027 0.02578 0.20320 0.03201 -0.17199 23 3PY -0.03072 -0.13694 -0.13106 -0.07072 -0.09042 24 3PZ 0.09748 -0.07076 -0.05481 -0.06942 0.01837 25 4S -0.09512 0.06175 -0.13941 0.88590 -0.53586 26 4PX -0.08987 -0.00749 -0.09748 -0.34039 0.63439 27 4PY 0.11311 0.17851 0.19349 0.11335 0.18635 28 4PZ -0.30280 -0.02728 -0.12508 0.32188 -0.21749 29 5XX 0.06384 -0.04058 0.16472 0.15007 -0.41385 30 5YY 0.31532 0.23415 -0.02575 0.00002 0.47821 31 5ZZ -0.37135 -0.22522 -0.20798 -0.24936 -0.07926 32 5XY -0.22600 0.17516 -0.15365 0.28621 0.09637 33 5XZ 0.16995 0.15109 -0.10694 -0.45091 0.45587 34 5YZ -0.16102 0.22172 0.04467 0.13565 0.19902 35 3 C 1S -0.01059 -0.01037 0.01050 0.01683 -0.02992 36 2S -0.08761 -0.40472 -0.00472 -0.88877 0.22940 37 2PX 0.01874 0.08716 -0.41986 0.01931 0.23741 38 2PY 0.18964 0.11748 0.00742 0.05845 -0.11880 39 2PZ -0.19100 -0.24475 0.17101 -0.01933 -0.02265 40 3S 0.52746 1.18090 -0.29948 1.49946 -0.19156 41 3PX 0.16884 -0.05813 0.91670 -0.67476 0.36037 42 3PY -0.43963 -0.24025 0.07647 -0.12084 0.04235 43 3PZ 0.45154 0.43930 -0.47351 0.34082 -0.05397 44 4XX -0.06577 -0.07531 0.06450 -0.04328 -0.04363 45 4YY 0.02551 -0.02108 0.00506 -0.01909 0.05226 46 4ZZ 0.01311 0.02214 -0.06701 -0.04255 -0.00813 47 4XY 0.00661 -0.00387 0.01271 0.05844 -0.06785 48 4XZ -0.00030 0.02334 0.01756 -0.05539 0.10031 49 4YZ -0.02995 0.04955 0.10066 -0.00106 -0.03780 50 4 Cl 1S 0.00000 0.00515 0.00332 -0.00052 -0.01209 51 2S -0.00603 -0.00214 -0.00572 0.00886 0.00264 52 2PX -0.02293 -0.03116 -0.03519 0.01533 0.03805 53 2PY 0.00769 -0.02359 0.00644 -0.00071 -0.00808 54 2PZ 0.00581 0.01151 0.01050 0.00143 0.00041 55 3S -0.01603 0.12693 0.06667 0.02124 -0.30486 56 3PX 0.10004 0.13324 0.16288 -0.08302 -0.16706 57 3PY -0.03644 0.10311 -0.03480 0.01637 0.03650 58 3PZ -0.02313 -0.05226 -0.04059 -0.01478 -0.00277 59 4S 0.23488 -0.19772 0.12959 -0.38236 0.57660 60 4PX 0.01760 -0.21667 -0.20099 -0.09292 0.38381 61 4PY -0.02902 -0.10837 -0.11277 0.20233 -0.17124 62 4PZ 0.07753 0.02981 0.22998 -0.15567 0.06943 63 5XX -0.10779 -0.37844 -0.61511 0.18215 0.04869 64 5YY 0.31918 -0.01919 0.33327 0.04749 0.02222 65 5ZZ -0.21769 0.40316 0.29506 -0.25649 -0.09235 66 5XY 0.19227 -0.30618 0.16960 0.00424 -0.17213 67 5XZ 0.28091 0.09096 0.12429 0.02316 0.04307 68 5YZ 0.14900 0.25669 -0.43488 0.26765 -0.21735 69 5 H 1S 0.06569 0.05789 0.10791 0.21495 -0.17125 70 2S -0.38229 -0.40534 0.15406 -0.81633 0.35201 71 6 H 1S 0.04830 0.22308 -0.00426 0.07618 -0.18431 72 2S -0.40104 -0.77038 0.35860 -0.60514 0.25065 73 7 H 1S -0.05425 -0.03205 -0.05623 0.22166 0.34164 74 2S 0.26042 0.09100 -0.50670 -0.75502 -0.78538 75 8 H 1S 0.39281 -0.55735 0.04874 0.25877 0.33763 76 2S -0.49920 0.83422 -0.20639 -0.82553 -0.70181 77 9 H 1S -0.63457 -0.12829 0.18138 0.10323 0.25147 78 2S 0.97891 0.07983 -0.69607 -0.44483 -0.40019 61 62 63 64 65 V V V V V Eigenvalues -- 1.04259 1.08997 1.24738 1.37794 1.66202 1 1 C 1S -0.00788 0.05141 -0.11689 0.07618 -0.00455 2 2S 0.39203 0.21080 -1.33228 1.09817 0.02551 3 2PX -0.05786 0.21512 0.01175 -0.19440 -0.07493 4 2PY -0.08553 0.01632 0.10979 -0.11062 -0.01092 5 2PZ 0.07162 -0.08574 0.06043 0.04234 0.06098 6 3S -0.58047 -1.26717 3.98209 -2.74077 0.05236 7 3PX 0.06878 -0.40202 -0.17849 0.60925 0.20148 8 3PY -0.05810 0.41164 -0.69135 0.19172 -0.01052 9 3PZ -0.31940 0.36267 -0.27031 -0.14589 -0.20799 10 4XX 0.03574 0.03934 -0.05260 0.02997 0.00625 11 4YY 0.01256 0.03945 -0.13511 0.08999 -0.00920 12 4ZZ -0.00442 0.00393 -0.05513 0.02798 -0.01794 13 4XY 0.00909 0.04293 -0.01991 0.06820 -0.44169 14 4XZ 0.02121 0.01284 -0.01267 0.03077 -0.18798 15 4YZ -0.03938 -0.00491 -0.04227 0.01644 0.57149 16 2 S 1S 0.00731 -0.01056 0.00927 -0.00383 -0.00071 17 2S 0.01072 -0.02890 0.07369 0.01062 -0.00109 18 2PX -0.00567 -0.01933 -0.01055 -0.05831 0.01090 19 2PY -0.01885 -0.00666 0.02724 -0.01822 0.01093 20 2PZ 0.00473 -0.00638 0.01641 0.00832 -0.00384 21 3S 0.25152 -0.39320 0.52306 -0.07736 -0.02457 22 3PX 0.07734 0.07007 0.04041 0.34880 -0.01713 23 3PY 0.11607 -0.00617 -0.16128 0.13958 -0.02527 24 3PZ -0.04185 0.01531 -0.09056 -0.05489 0.00734 25 4S -0.91433 1.28193 -2.74953 -0.15925 0.04977 26 4PX 0.38642 0.06154 0.50941 0.48061 -0.17505 27 4PY -0.14813 0.88548 -0.94162 0.34816 -0.10008 28 4PZ -0.15301 0.45229 -0.62219 -0.15158 0.07204 29 5XX -0.02073 -0.31134 -0.19266 -0.22964 0.00772 30 5YY -0.15130 0.26540 -0.20249 0.22755 -0.00800 31 5ZZ 0.15013 0.03333 0.34398 -0.00045 0.00096 32 5XY -0.20832 -0.07458 -0.32578 0.10900 -0.01393 33 5XZ -0.02700 -0.28060 0.20035 0.16667 0.03460 34 5YZ 0.08030 0.27409 -0.18148 -0.00558 0.06588 35 3 C 1S 0.02311 -0.00787 -0.09788 -0.13285 0.00686 36 2S -1.06639 0.25497 -0.89150 -1.54077 -0.01124 37 2PX 0.08963 0.05110 0.08569 -0.11223 -0.02882 38 2PY -0.04538 0.20741 0.16532 -0.26068 -0.05852 39 2PZ 0.09689 0.16082 0.08802 0.09768 -0.00565 40 3S 1.70783 -0.47341 3.18233 4.09753 -0.15387 41 3PX 0.48271 -0.62431 0.03790 0.05154 0.01203 42 3PY -0.41103 -0.94995 -0.47270 0.94156 0.13033 43 3PZ -0.17842 -0.88758 -0.52454 -0.24320 0.02341 44 4XX -0.03584 -0.02425 -0.11814 -0.13537 0.25674 45 4YY -0.01904 -0.07307 -0.08053 -0.04364 -0.23758 46 4ZZ -0.01466 0.09827 -0.00340 -0.09414 0.00709 47 4XY -0.09687 -0.03906 0.02821 0.07793 0.45556 48 4XZ 0.08625 -0.02977 -0.01321 0.01543 0.35209 49 4YZ 0.00317 0.06315 -0.03363 0.03049 -0.17966 50 4 Cl 1S -0.01995 0.00789 0.00130 0.00783 0.00043 51 2S 0.00413 0.00294 0.01513 0.04297 -0.00246 52 2PX 0.05694 -0.01560 0.01377 0.02970 -0.00125 53 2PY -0.03230 0.01912 -0.01103 -0.01283 0.00161 54 2PZ 0.02951 0.00317 -0.00751 0.01227 -0.00131 55 3S -0.49205 0.20799 0.08445 0.33463 0.00770 56 3PX -0.27420 0.07643 -0.07109 -0.12379 -0.00031 57 3PY 0.15979 -0.10346 0.04188 0.06193 -0.01756 58 3PZ -0.14762 -0.02129 0.03074 -0.05361 -0.00866 59 4S 0.77306 -0.40746 -0.49781 -1.49614 -0.00663 60 4PX 0.50248 -0.15984 -0.17579 -0.74663 0.00578 61 4PY -0.29258 0.42020 0.33243 0.45794 0.05015 62 4PZ 0.34373 0.15191 -0.19624 -0.36064 0.05926 63 5XX 0.12718 0.12559 0.05182 -0.23897 0.02389 64 5YY -0.14681 -0.44073 -0.17045 0.11674 -0.10145 65 5ZZ -0.05793 0.34843 0.10629 0.13936 0.06797 66 5XY -0.33970 0.41306 0.28116 0.26358 0.03665 67 5XZ 0.44890 0.32734 -0.09460 -0.24360 0.09162 68 5YZ -0.38884 0.04064 0.06709 0.10774 -0.02393 69 5 H 1S 0.09595 -0.37878 -0.38675 -0.42155 -0.00413 70 2S -0.62746 -0.15663 -0.66746 0.06774 0.08010 71 6 H 1S 0.30252 0.28094 -0.26164 -0.52072 0.03851 72 2S -0.54404 0.42919 0.06599 -0.45075 -0.04015 73 7 H 1S -0.06499 0.17556 -0.38564 0.24363 -0.00927 74 2S 0.04155 0.33402 -0.50029 -0.05482 -0.12856 75 8 H 1S 0.03188 0.20412 -0.38958 0.24298 -0.01567 76 2S 0.06999 -0.23742 -0.28394 0.69314 0.02742 77 9 H 1S -0.07778 0.15112 -0.40894 0.28324 -0.00673 78 2S 0.52404 -0.15141 -0.20615 0.47367 0.10613 66 67 68 69 70 V V V V V Eigenvalues -- 1.68265 1.72855 1.74825 2.07462 2.10926 1 1 C 1S -0.00321 -0.00433 0.00538 0.00562 -0.00263 2 2S -0.05446 -0.04226 0.03673 0.25580 0.10048 3 2PX 0.05428 -0.00780 -0.01276 0.02595 -0.02313 4 2PY -0.02105 0.00036 0.00692 -0.01390 -0.01950 5 2PZ 0.04240 -0.01687 0.00432 -0.02106 0.01189 6 3S 0.13444 0.16187 -0.20382 -0.61470 -0.08448 7 3PX -0.22385 -0.02049 0.17633 0.15645 0.02669 8 3PY 0.09057 -0.05091 0.03503 0.53638 0.25784 9 3PZ -0.18551 0.12242 -0.05690 0.15392 0.14409 10 4XX 0.55574 -0.18609 -0.08767 0.27227 0.03599 11 4YY -0.40609 0.12431 0.10632 -0.56693 -0.30959 12 4ZZ -0.14978 0.05410 -0.00631 0.26052 0.24008 13 4XY 0.18770 0.09145 -0.36101 -0.32902 -0.17691 14 4XZ 0.59006 -0.08768 -0.31594 -0.14340 0.05296 15 4YZ 0.38256 -0.34068 0.37811 -0.24361 -0.14291 16 2 S 1S 0.00094 0.00181 -0.00413 0.02855 0.01184 17 2S 0.00343 0.00518 0.00128 -0.15562 -0.04059 18 2PX -0.00478 0.00995 0.00277 0.04837 -0.00412 19 2PY -0.00027 -0.01007 -0.01031 -0.05830 -0.03055 20 2PZ -0.00440 0.01938 0.00039 -0.05289 -0.01538 21 3S 0.03805 0.06978 -0.12782 0.61265 0.31073 22 3PX -0.00395 -0.04136 0.00891 -0.20561 0.00470 23 3PY 0.00245 0.03323 0.01668 0.23906 0.14201 24 3PZ 0.00832 -0.04329 -0.01650 0.22973 0.05706 25 4S -0.08729 -0.13156 0.27489 1.19182 -0.01967 26 4PX 0.11375 0.00265 -0.14356 -0.28546 0.12921 27 4PY -0.05288 -0.00599 0.19377 0.27455 0.13593 28 4PZ 0.04570 -0.18014 0.12426 0.29910 -0.10197 29 5XX 0.10217 0.15823 -0.05791 -0.08958 -0.13793 30 5YY -0.15509 0.05192 0.03228 -0.13290 0.04198 31 5ZZ 0.05455 -0.20906 0.05166 -0.41016 -0.11486 32 5XY 0.06842 -0.07802 -0.27991 0.15927 0.06782 33 5XZ 0.12089 0.11454 -0.01511 -0.22968 0.00695 34 5YZ 0.15161 -0.06580 0.16200 0.13362 0.03895 35 3 C 1S -0.00642 -0.01049 -0.00758 0.00249 0.00081 36 2S -0.00582 -0.06474 -0.08948 0.12281 0.24669 37 2PX 0.01979 0.02028 -0.01329 0.05614 -0.05138 38 2PY 0.05029 0.06545 -0.02282 -0.04436 0.00478 39 2PZ -0.02315 -0.06207 -0.03332 -0.00129 0.01765 40 3S 0.15461 0.33693 0.16016 -0.33178 -0.43238 41 3PX -0.05062 -0.00577 -0.08406 -0.88624 0.49364 42 3PY -0.12765 -0.23558 -0.06042 0.18145 -0.47989 43 3PZ 0.05947 0.29174 0.13768 0.18677 0.34935 44 4XX 0.13575 0.50892 -0.05201 -0.40004 -0.49137 45 4YY -0.02723 -0.22857 0.26554 0.35397 0.14674 46 4ZZ -0.12607 -0.29503 -0.21287 0.01832 0.31584 47 4XY -0.08077 0.12341 -0.42205 -0.29190 0.67167 48 4XZ 0.06841 0.41925 -0.28522 0.62079 -0.29125 49 4YZ 0.28420 0.58904 0.50292 -0.04107 0.47858 50 4 Cl 1S -0.00039 -0.00078 0.00139 -0.00349 0.01352 51 2S 0.00164 0.00162 0.00204 0.04426 -0.09197 52 2PX -0.00375 -0.00297 -0.00243 0.02489 -0.05301 53 2PY -0.00461 -0.00280 0.00262 -0.01707 0.04422 54 2PZ 0.00002 0.00425 0.00609 0.01406 -0.03011 55 3S -0.00978 -0.01984 0.04538 -0.01874 0.22788 56 3PX 0.01050 -0.00138 0.01034 -0.07794 0.18531 57 3PY 0.01408 -0.00816 -0.00491 0.05811 -0.15653 58 3PZ 0.00940 -0.00783 -0.00663 -0.05421 0.10671 59 4S 0.01545 0.08298 -0.09575 -0.53779 0.68838 60 4PX 0.02886 0.12375 -0.03566 -0.20769 0.31444 61 4PY 0.01099 0.06154 0.00965 0.19656 -0.21184 62 4PZ -0.05609 -0.03016 -0.08214 -0.13236 0.13386 63 5XX 0.08108 0.19675 0.03515 -0.02503 0.00765 64 5YY -0.03686 -0.14439 0.06559 0.06320 -0.12696 65 5ZZ -0.03413 -0.04253 -0.10264 0.11557 -0.23705 66 5XY 0.00687 0.02188 -0.04482 0.15469 -0.29710 67 5XZ -0.04235 -0.01521 -0.10482 -0.10099 0.19506 68 5YZ 0.05217 0.09511 0.06589 0.07721 -0.16117 69 5 H 1S -0.01546 -0.05862 -0.11318 -0.10317 -0.33200 70 2S -0.09882 -0.14304 -0.01932 0.04058 0.03472 71 6 H 1S -0.04986 -0.08749 -0.03283 -0.06964 -0.33480 72 2S 0.00394 -0.14595 -0.10534 -0.04659 0.02659 73 7 H 1S -0.00289 0.02026 -0.04502 -0.18538 0.02193 74 2S 0.02811 -0.00014 -0.04204 0.07281 -0.04309 75 8 H 1S -0.04291 0.00752 0.03714 -0.11654 -0.07762 76 2S -0.15732 -0.02115 0.02892 -0.02399 -0.05042 77 9 H 1S 0.01676 -0.03867 0.03957 -0.11094 -0.16758 78 2S 0.08213 -0.04184 0.00738 -0.04880 -0.02140 71 72 73 74 75 V V V V V Eigenvalues -- 2.18680 2.21141 2.23553 2.24052 3.88344 1 1 C 1S 0.01396 0.00736 -0.00097 -0.01074 -0.14116 2 2S 0.21631 0.05394 -0.02390 -0.08689 0.76357 3 2PX -0.02786 0.02199 -0.08841 0.04913 -0.00947 4 2PY 0.01292 -0.03472 0.03280 -0.02316 -0.00782 5 2PZ -0.00193 0.10918 0.03363 0.03854 0.00378 6 3S -0.47365 -0.12351 -0.01736 0.17807 0.65378 7 3PX 0.03804 0.27140 -0.53873 -0.18629 0.02142 8 3PY 0.51473 -0.05339 0.05607 -0.15076 -0.04876 9 3PZ 0.11120 0.39288 0.22951 0.28629 -0.04225 10 4XX 0.22346 -0.42744 -0.60949 -0.35171 -0.57183 11 4YY -0.45701 -0.46508 0.38038 -0.05638 -0.38243 12 4ZZ 0.23955 0.91442 0.23102 0.37898 -0.56914 13 4XY -0.45133 0.30258 -0.50977 0.30060 0.06786 14 4XZ 0.06861 -0.07580 0.77096 0.05794 0.01937 15 4YZ -0.34959 0.27764 -0.04248 0.19792 0.06567 16 2 S 1S -0.00155 -0.00055 -0.00007 -0.00018 0.14710 17 2S 0.00254 0.00182 -0.00380 0.00238 -0.67590 18 2PX -0.08418 -0.02214 0.01928 0.02104 -0.00488 19 2PY -0.06647 -0.01488 0.01074 0.02130 0.00728 20 2PZ 0.01931 -0.00222 -0.00577 -0.00282 0.00575 21 3S -0.03837 -0.01403 -0.01138 -0.00197 5.51274 22 3PX 0.37346 0.09620 -0.07700 -0.09702 0.04508 23 3PY 0.28491 0.06511 -0.05210 -0.08941 -0.05188 24 3PZ -0.08387 0.00022 0.02243 0.01575 -0.04713 25 4S -0.03408 0.01860 0.09905 -0.04099 -0.47643 26 4PX 0.30690 -0.03296 0.07089 0.06229 0.04974 27 4PY 0.23401 0.02038 0.02976 0.09875 -0.03895 28 4PZ -0.01655 -0.11051 -0.01060 -0.00401 -0.03693 29 5XX -0.32212 -0.05370 0.06377 0.10105 -2.36876 30 5YY 0.37956 0.09855 -0.06908 -0.11756 -2.36886 31 5ZZ -0.05834 -0.03662 -0.00104 0.02635 -2.34951 32 5XY 0.10801 0.00863 -0.02272 -0.02569 -0.01268 33 5XZ 0.25729 0.06442 -0.08143 -0.03712 0.00659 34 5YZ 0.14192 0.04596 -0.00516 -0.02872 -0.00357 35 3 C 1S -0.01583 -0.00182 0.00750 0.00563 -0.18839 36 2S -0.22216 -0.09795 -0.03506 0.06706 0.99022 37 2PX -0.01636 0.01023 -0.00253 -0.00892 0.00530 38 2PY -0.01072 0.01148 0.02482 -0.02280 0.00987 39 2PZ -0.03239 0.01505 0.01451 -0.04716 -0.00670 40 3S 0.48778 0.15148 0.06877 -0.08411 0.89624 41 3PX 0.44442 0.15577 -0.17136 -0.23250 0.04515 42 3PY -0.03374 0.32445 -0.04187 -0.62514 -0.01417 43 3PZ -0.48628 0.14931 0.00797 -0.33098 -0.04847 44 4XX 0.60929 0.12456 -0.07837 -0.01560 -0.54627 45 4YY -0.14535 -0.44769 0.02221 0.80823 -0.75541 46 4ZZ -0.47360 0.34334 0.11266 -0.78754 -0.71001 47 4XY 0.00109 -0.22190 -0.14065 0.28108 -0.01724 48 4XZ -0.46796 -0.05572 0.11597 0.04389 -0.09929 49 4YZ -0.23000 0.02314 0.00779 -0.16544 -0.03021 50 4 Cl 1S -0.00223 -0.00315 0.00116 -0.00044 0.02161 51 2S 0.00774 0.01118 0.00827 -0.00098 -0.09926 52 2PX 0.00514 0.00937 -0.00074 -0.00041 -0.00471 53 2PY -0.00392 -0.00345 -0.00848 0.00291 0.00223 54 2PZ 0.00391 0.00313 0.00163 0.00092 -0.00057 55 3S -0.05047 -0.07325 0.05062 -0.01785 0.67358 56 3PX -0.02347 -0.04003 0.01514 0.00265 0.00563 57 3PY 0.01400 0.01154 0.03251 -0.01434 0.00218 58 3PZ -0.01195 -0.01152 -0.00368 -0.00420 -0.00622 59 4S 0.02603 -0.00521 -0.16684 0.06971 -0.09748 60 4PX -0.02362 -0.00580 -0.10027 0.07901 -0.06419 61 4PY -0.00653 -0.02846 0.02091 0.09131 0.04054 62 4PZ 0.07484 -0.02853 -0.04180 0.08609 -0.01077 63 5XX -0.00322 0.00599 -0.01450 0.02101 -0.28998 64 5YY 0.00548 0.04109 0.00425 -0.04879 -0.29228 65 5ZZ 0.02982 0.00521 0.03050 0.03444 -0.29682 66 5XY 0.01576 0.02311 0.03723 0.00288 -0.01171 67 5XZ -0.00057 -0.02145 -0.02739 0.02191 0.01346 68 5YZ 0.01390 0.01149 0.02176 0.00221 -0.00673 69 5 H 1S 0.01809 0.37752 0.02391 -0.66966 0.08728 70 2S 0.02151 0.03494 -0.05551 -0.06266 -0.21050 71 6 H 1S 0.42762 -0.22596 -0.04430 0.61929 0.08997 72 2S 0.00151 -0.08800 -0.01539 -0.01867 -0.17548 73 7 H 1S -0.00240 0.06989 0.79283 0.15801 0.06856 74 2S -0.03283 -0.04617 -0.01746 0.06277 -0.17265 75 8 H 1S -0.28462 0.52983 -0.50246 0.27046 0.07299 76 2S 0.01964 -0.02033 0.06075 -0.11907 -0.12715 77 9 H 1S -0.09830 -0.66201 -0.25375 -0.37818 0.06755 78 2S 0.01412 0.06083 0.00042 0.02954 -0.10862 76 77 78 V V V Eigenvalues -- 4.12631 4.18457 4.29750 1 1 C 1S 0.08935 -0.46232 -0.07997 2 2S -0.43806 2.70276 0.38034 3 2PX -0.02793 0.00816 0.00997 4 2PY -0.01435 0.00878 0.00395 5 2PZ 0.01361 0.00218 0.00067 6 3S -0.43304 2.40712 0.54473 7 3PX 0.09019 -0.05088 -0.06158 8 3PY -0.01840 -0.05064 0.00227 9 3PZ -0.08514 -0.01078 0.00155 10 4XX 0.33322 -1.76641 -0.28251 11 4YY 0.28266 -1.77534 -0.28969 12 4ZZ 0.35188 -1.76652 -0.29364 13 4XY -0.02883 0.00073 0.01478 14 4XZ -0.00449 0.00260 -0.00485 15 4YZ -0.01692 -0.00620 0.00026 16 2 S 1S -0.05767 -0.05502 0.00453 17 2S 0.27085 0.25538 -0.01171 18 2PX 0.01372 0.00460 -0.00123 19 2PY -0.00352 -0.01234 -0.00249 20 2PZ -0.00770 -0.00658 0.00401 21 3S -2.22737 -2.14196 0.19181 22 3PX 0.00999 -0.04425 -0.04384 23 3PY 0.04240 -0.02271 -0.00548 24 3PZ 0.00489 0.00740 -0.00130 25 4S -0.27687 -0.37256 0.00120 26 4PX 0.20733 0.02335 -0.04091 27 4PY -0.06055 -0.23076 -0.06277 28 4PZ -0.10810 -0.10516 0.02787 29 5XX 1.00700 0.91359 -0.07897 30 5YY 0.93813 0.95326 -0.04834 31 5ZZ 0.97119 0.90887 -0.05911 32 5XY 0.00467 0.01333 -0.00145 33 5XZ -0.03804 0.00024 0.02482 34 5YZ -0.00442 0.01940 0.00834 35 3 C 1S -0.40151 -0.04365 0.23065 36 2S 2.26474 0.37986 -1.33960 37 2PX -0.01187 0.01719 0.00840 38 2PY -0.01500 0.03127 0.01220 39 2PZ 0.00092 -0.00366 -0.00484 40 3S 2.08654 0.19301 -1.22962 41 3PX 0.03754 -0.00489 0.05700 42 3PY 0.08570 -0.14570 -0.08036 43 3PZ 0.01184 -0.01828 0.01098 44 4XX -1.51124 -0.22685 0.90730 45 4YY -1.51490 -0.17976 0.88571 46 4ZZ -1.53779 -0.18355 0.86374 47 4XY -0.06138 -0.00607 -0.05642 48 4XZ 0.06327 0.02539 0.03911 49 4YZ -0.03646 0.00486 -0.03136 50 4 Cl 1S 0.07836 -0.01644 0.14877 51 2S -0.36827 0.06936 -0.70899 52 2PX 0.00360 -0.00153 0.01041 53 2PY -0.00036 0.00151 -0.00668 54 2PZ -0.00024 -0.00330 0.00383 55 3S 2.49938 -0.53585 4.79889 56 3PX -0.05372 -0.00122 -0.02645 57 3PY 0.03171 -0.00434 0.01218 58 3PZ -0.01877 0.01283 -0.00521 59 4S -0.20865 0.07512 0.39321 60 4PX -0.09304 0.05687 0.18669 61 4PY 0.06892 0.01017 -0.11488 62 4PZ -0.06001 -0.00701 0.07608 63 5XX -1.11713 0.23913 -2.15511 64 5YY -1.11227 0.20953 -2.16248 65 5ZZ -1.12356 0.21432 -2.15611 66 5XY -0.01953 -0.00410 0.01220 67 5XZ 0.00918 0.00727 -0.00771 68 5YZ -0.01364 -0.00482 0.00653 69 5 H 1S 0.11636 0.00224 -0.02572 70 2S -0.38122 -0.13818 0.17206 71 6 H 1S 0.09474 0.01447 -0.01763 72 2S -0.44583 0.02572 0.21464 73 7 H 1S -0.03008 0.10949 0.00590 74 2S 0.00264 -0.44592 -0.05527 75 8 H 1S -0.01561 0.10529 0.03078 76 2S 0.13060 -0.47710 -0.17906 77 9 H 1S -0.03517 0.09971 0.00891 78 2S 0.19395 -0.44823 -0.10448 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05115 2 2S -0.05450 0.30119 3 2PX -0.00175 0.00421 0.41520 4 2PY -0.00934 0.01896 -0.02248 0.35541 5 2PZ -0.00201 0.00440 -0.00382 -0.01928 0.41470 6 3S -0.18936 0.30529 -0.02208 -0.03003 -0.01186 7 3PX 0.00343 -0.00469 0.20496 -0.00406 -0.00110 8 3PY 0.00241 -0.00081 -0.00894 0.19232 -0.00652 9 3PZ -0.00030 0.00172 -0.00115 -0.00864 0.19838 10 4XX -0.01918 0.00119 0.00962 0.00730 -0.01404 11 4YY -0.01752 -0.00298 -0.01302 -0.00981 -0.00843 12 4ZZ -0.01919 0.00127 0.00357 0.00136 0.02196 13 4XY 0.00076 -0.00191 0.00963 -0.01341 0.00264 14 4XZ 0.00019 -0.00055 -0.01645 0.00182 0.00529 15 4YZ 0.00050 -0.00127 0.00270 -0.00949 0.00393 16 2 S 1S -0.00060 -0.00005 -0.00477 -0.01055 -0.00216 17 2S 0.00260 0.00054 0.02135 0.04437 0.00829 18 2PX 0.00623 -0.01030 0.00778 0.03788 0.01241 19 2PY 0.02547 -0.04476 0.04067 0.13596 0.03463 20 2PZ 0.00807 -0.01497 0.01578 0.03821 0.01205 21 3S 0.00217 -0.01449 -0.04317 -0.09072 -0.01788 22 3PX -0.01320 0.02722 -0.02502 -0.09235 -0.03078 23 3PY -0.05921 0.11378 -0.10197 -0.34579 -0.08531 24 3PZ -0.01935 0.03841 -0.04115 -0.09615 -0.03795 25 4S 0.03119 -0.05167 -0.02327 0.05842 0.03469 26 4PX 0.00259 -0.00433 -0.00181 -0.00153 -0.01932 27 4PY -0.00255 0.01095 -0.01608 -0.10276 -0.01683 28 4PZ -0.00346 0.00996 -0.03058 -0.02686 -0.03728 29 5XX 0.00366 -0.00759 0.02062 0.01237 0.00049 30 5YY -0.01178 0.02210 -0.02276 -0.02782 -0.01600 31 5ZZ 0.00281 -0.00581 0.00175 0.00875 0.01244 32 5XY -0.00475 0.00916 0.01523 -0.01676 -0.00642 33 5XZ -0.00206 0.00400 -0.00192 -0.00932 0.00695 34 5YZ -0.00527 0.01008 -0.00862 -0.02214 0.01403 35 3 C 1S -0.00172 0.00325 -0.01049 -0.00301 0.00372 36 2S 0.00304 -0.00708 0.02143 0.00826 -0.00669 37 2PX 0.00697 -0.01479 0.03265 0.03694 -0.01208 38 2PY 0.00842 -0.01624 0.02157 0.02450 0.00206 39 2PZ 0.00200 -0.00256 -0.01531 0.00164 -0.00840 40 3S 0.00395 -0.00778 0.06184 0.00194 -0.03112 41 3PX 0.00229 -0.00486 0.02769 0.02278 -0.01518 42 3PY 0.00494 -0.00631 0.00318 0.00174 0.00575 43 3PZ 0.00140 -0.00186 -0.02461 -0.00174 -0.01216 44 4XX -0.00025 0.00002 -0.00057 0.00017 -0.00092 45 4YY -0.00110 0.00182 -0.00279 -0.00346 0.00030 46 4ZZ 0.00067 -0.00150 0.00255 0.00355 0.00103 47 4XY -0.00120 0.00228 -0.00394 -0.00730 -0.00025 48 4XZ -0.00036 0.00096 -0.00185 -0.00176 -0.00005 49 4YZ 0.00021 -0.00039 0.00096 0.00266 0.00076 50 4 Cl 1S 0.00020 -0.00040 0.00059 0.00000 0.00013 51 2S -0.00069 0.00151 -0.00208 -0.00045 -0.00027 52 2PX -0.00262 0.00440 -0.00479 0.00018 -0.00322 53 2PY -0.00086 0.00245 -0.00688 0.00976 -0.00268 54 2PZ 0.00056 0.00003 0.00045 -0.00193 0.00047 55 3S 0.00250 -0.00337 0.00846 -0.00027 0.00088 56 3PX 0.00675 -0.01132 0.01414 0.00028 0.00770 57 3PY 0.00232 -0.00609 0.01882 -0.02582 0.00726 58 3PZ -0.00180 -0.00122 -0.00042 0.00504 -0.00153 59 4S -0.00184 0.00154 -0.00682 0.01108 -0.00722 60 4PX 0.00175 -0.00386 -0.00053 0.00504 -0.00107 61 4PY 0.00086 -0.00243 0.01089 -0.01775 0.00705 62 4PZ -0.00139 0.00000 0.00017 0.00616 -0.00166 63 5XX 0.00029 -0.00065 0.00188 0.00104 -0.00013 64 5YY -0.00032 0.00093 -0.00146 -0.00202 0.00017 65 5ZZ 0.00048 -0.00074 0.00064 0.00072 0.00037 66 5XY -0.00023 0.00045 -0.00309 0.00086 -0.00105 67 5XZ 0.00026 -0.00058 0.00084 0.00077 0.00011 68 5YZ 0.00007 -0.00008 0.00067 0.00061 0.00014 69 5 H 1S -0.00742 0.01381 -0.01813 -0.03390 -0.00128 70 2S -0.00692 0.01518 -0.03243 -0.04689 0.00213 71 6 H 1S 0.00494 -0.00912 0.00938 0.01724 -0.00120 72 2S 0.00333 -0.00697 0.01413 0.02475 0.02357 73 7 H 1S -0.05493 0.10640 0.23712 0.03763 -0.11612 74 2S -0.00992 0.02915 0.18557 0.03087 -0.08928 75 8 H 1S -0.05590 0.10807 -0.18025 0.17073 -0.09668 76 2S -0.00774 0.02536 -0.13210 0.13248 -0.07390 77 9 H 1S -0.05525 0.10711 0.02226 0.01381 0.26440 78 2S -0.00822 0.02577 0.02234 0.01616 0.21514 6 7 8 9 10 6 3S 0.33691 7 3PX -0.02089 0.10280 8 3PY -0.03126 0.00020 0.10794 9 3PZ -0.00696 0.00057 -0.00283 0.09610 10 4XX 0.00167 0.00457 0.00366 -0.00671 0.00110 11 4YY 0.00031 -0.00605 -0.00522 -0.00361 -0.00018 12 4ZZ 0.00105 0.00156 0.00096 0.01009 -0.00042 13 4XY -0.00055 0.00415 -0.00691 0.00107 -0.00003 14 4XZ 0.00010 -0.00819 0.00101 0.00228 -0.00053 15 4YZ -0.00066 0.00098 -0.00469 0.00128 -0.00028 16 2 S 1S -0.00383 0.00030 0.00028 -0.00029 -0.00075 17 2S 0.02041 -0.00042 -0.00064 0.00119 0.00328 18 2PX -0.01541 -0.00264 0.02257 0.00329 0.00342 19 2PY -0.08814 0.03019 0.07884 0.02140 0.00126 20 2PZ -0.03107 0.00529 0.02742 -0.00535 0.00040 21 3S -0.05641 -0.00213 -0.00396 -0.00503 -0.00695 22 3PX 0.01907 0.00491 -0.05459 -0.00647 -0.00720 23 3PY 0.19505 -0.07552 -0.19750 -0.05214 -0.00289 24 3PZ 0.07241 -0.01240 -0.06704 0.00969 -0.00047 25 4S -0.09868 0.00454 0.05695 0.01736 -0.00483 26 4PX -0.01361 0.00833 -0.00238 -0.00248 -0.00136 27 4PY 0.03576 -0.01835 -0.05760 -0.01419 -0.00028 28 4PZ 0.02404 -0.00748 -0.02252 -0.00205 -0.00030 29 5XX -0.00917 0.00979 0.00713 0.00036 0.00114 30 5YY 0.03025 -0.01254 -0.01697 -0.00840 -0.00058 31 5ZZ -0.00815 0.00131 0.00487 0.00649 -0.00027 32 5XY 0.01228 0.00747 -0.00995 -0.00305 0.00010 33 5XZ 0.00456 -0.00047 -0.00561 0.00277 -0.00081 34 5YZ 0.01361 -0.00505 -0.01214 0.00692 -0.00097 35 3 C 1S 0.00250 -0.00466 0.00029 0.00375 -0.00131 36 2S -0.00369 0.00691 0.00098 -0.00530 0.00238 37 2PX -0.02491 0.01213 0.02660 0.00047 0.00460 38 2PY -0.04717 0.00920 0.02990 0.00619 0.00288 39 2PZ -0.02279 -0.00915 0.00350 -0.00742 -0.00193 40 3S 0.00015 0.02426 -0.00381 -0.01654 0.00514 41 3PX -0.00994 0.01199 0.01206 -0.00264 0.00321 42 3PY -0.01735 -0.00074 0.00725 0.00463 0.00126 43 3PZ -0.00944 -0.01159 -0.00020 -0.00612 -0.00144 44 4XX 0.00077 0.00025 0.00107 0.00047 0.00002 45 4YY 0.00396 -0.00130 -0.00373 -0.00011 -0.00020 46 4ZZ -0.00452 0.00093 0.00299 -0.00003 0.00013 47 4XY 0.00466 -0.00272 -0.00444 -0.00068 -0.00017 48 4XZ 0.00085 -0.00043 -0.00134 0.00035 -0.00018 49 4YZ -0.00067 0.00038 0.00160 0.00018 -0.00002 50 4 Cl 1S 0.00012 0.00092 0.00020 -0.00056 0.00001 51 2S 0.00021 -0.00340 -0.00067 0.00197 -0.00002 52 2PX 0.01545 -0.00859 0.00542 -0.00309 -0.00055 53 2PY 0.00250 -0.00212 0.01448 -0.00036 -0.00043 54 2PZ -0.01160 0.00075 -0.00004 0.00111 -0.00024 55 3S -0.00943 0.00919 0.00017 0.00013 0.00004 56 3PX -0.04508 0.01868 -0.01610 0.01361 0.00084 57 3PY -0.00979 0.00438 -0.04172 0.00152 0.00119 58 3PZ 0.03701 -0.00555 -0.00036 -0.00217 0.00016 59 4S -0.00161 -0.00060 0.00476 -0.00284 -0.00011 60 4PX -0.02233 0.00699 -0.00758 0.00525 0.00006 61 4PY -0.00255 0.00271 -0.02539 0.00139 0.00055 62 4PZ 0.02212 -0.00271 0.00098 -0.00117 0.00020 63 5XX -0.00166 0.00080 0.00063 0.00028 0.00033 64 5YY 0.00259 -0.00041 -0.00137 0.00003 -0.00021 65 5ZZ -0.00128 0.00029 0.00068 0.00010 -0.00009 66 5XY 0.00026 -0.00173 0.00037 -0.00049 -0.00008 67 5XZ -0.00142 0.00058 0.00050 0.00022 0.00004 68 5YZ -0.00042 0.00019 0.00022 0.00021 0.00010 69 5 H 1S 0.03900 -0.00953 -0.03278 -0.00565 -0.00189 70 2S 0.03737 -0.01724 -0.03871 -0.00259 -0.00232 71 6 H 1S -0.02906 0.00163 0.01422 -0.00366 0.00048 72 2S -0.02982 0.00476 0.02075 0.00640 -0.00037 73 7 H 1S 0.09524 0.11464 0.01695 -0.05498 0.01111 74 2S 0.01816 0.09022 0.01581 -0.04189 0.00864 75 8 H 1S 0.10453 -0.08705 0.08556 -0.04503 0.00267 76 2S 0.01557 -0.05925 0.06664 -0.03160 0.00139 77 9 H 1S 0.09565 0.00864 0.00693 0.12473 -0.00720 78 2S 0.01016 0.00931 0.01219 0.09865 -0.00609 11 12 13 14 15 11 4YY 0.00143 12 4ZZ -0.00066 0.00155 13 4XY -0.00013 0.00020 0.00093 14 4XZ 0.00028 0.00023 -0.00034 0.00078 15 4YZ -0.00007 0.00039 0.00052 0.00005 0.00068 16 2 S 1S 0.00180 -0.00037 0.00042 0.00026 0.00099 17 2S -0.00822 0.00146 -0.00177 -0.00125 -0.00440 18 2PX -0.00627 0.00219 0.00334 0.00104 -0.00028 19 2PY -0.00581 0.00168 -0.00679 -0.00186 -0.00564 20 2PZ -0.00668 0.00554 -0.00009 0.00225 0.00645 21 3S 0.01397 -0.00306 0.00289 0.00251 0.00819 22 3PX 0.01336 -0.00503 -0.00846 -0.00202 -0.00109 23 3PY 0.00751 -0.00323 0.01402 0.00361 0.01145 24 3PZ 0.01498 -0.01407 -0.00137 -0.00577 -0.01595 25 4S 0.00389 0.00196 -0.00460 0.00237 0.00291 26 4PX 0.00523 -0.00349 -0.00412 -0.00170 -0.00314 27 4PY -0.00024 0.00053 0.00599 0.00125 0.00480 28 4PZ 0.00904 -0.00867 -0.00331 -0.00304 -0.00956 29 5XX -0.00140 0.00019 0.00075 -0.00070 -0.00029 30 5YY 0.00172 -0.00089 0.00009 0.00066 0.00070 31 5ZZ -0.00035 0.00051 -0.00039 -0.00006 -0.00051 32 5XY 0.00040 -0.00037 0.00060 -0.00079 0.00034 33 5XZ 0.00026 0.00058 -0.00032 0.00024 0.00070 34 5YZ 0.00061 0.00049 0.00070 0.00037 0.00046 35 3 C 1S 0.00070 0.00001 -0.00107 0.00058 0.00029 36 2S -0.00198 -0.00029 0.00208 -0.00117 -0.00070 37 2PX -0.00223 -0.00229 0.00448 -0.00218 -0.00420 38 2PY -0.00218 -0.00008 0.00222 -0.00120 -0.00109 39 2PZ 0.00112 0.00092 -0.00288 -0.00008 0.00095 40 3S -0.00372 -0.00140 0.00425 -0.00309 -0.00109 41 3PX -0.00120 -0.00203 0.00196 -0.00201 -0.00333 42 3PY -0.00133 0.00028 0.00175 -0.00012 -0.00002 43 3PZ 0.00232 -0.00079 -0.00226 0.00020 -0.00036 44 4XX 0.00046 -0.00044 0.00000 -0.00015 -0.00049 45 4YY 0.00017 0.00001 -0.00019 0.00013 0.00013 46 4ZZ -0.00048 0.00038 0.00010 0.00003 0.00029 47 4XY 0.00008 0.00008 0.00033 0.00021 0.00032 48 4XZ 0.00033 -0.00014 -0.00035 -0.00005 -0.00022 49 4YZ -0.00010 0.00009 -0.00008 -0.00004 -0.00003 50 4 Cl 1S 0.00009 -0.00007 -0.00007 -0.00009 -0.00012 51 2S -0.00035 0.00033 0.00031 0.00033 0.00048 52 2PX -0.00058 0.00029 0.00136 0.00057 0.00054 53 2PY 0.00111 -0.00046 -0.00074 0.00007 -0.00102 54 2PZ -0.00032 0.00040 -0.00023 0.00019 0.00013 55 3S 0.00114 -0.00067 -0.00086 -0.00082 -0.00118 56 3PX 0.00142 -0.00129 -0.00382 -0.00120 -0.00146 57 3PY -0.00270 0.00134 0.00210 0.00003 0.00285 58 3PZ 0.00043 -0.00155 0.00065 -0.00026 -0.00039 59 4S 0.00131 -0.00104 -0.00134 -0.00026 -0.00154 60 4PX 0.00163 -0.00120 -0.00303 -0.00055 -0.00136 61 4PY -0.00179 0.00117 0.00119 0.00024 0.00222 62 4PZ 0.00029 -0.00106 0.00039 -0.00020 -0.00060 63 5XX -0.00025 -0.00004 0.00025 -0.00007 -0.00008 64 5YY 0.00025 -0.00006 -0.00018 0.00003 -0.00002 65 5ZZ 0.00002 0.00005 -0.00009 -0.00004 0.00003 66 5XY 0.00013 -0.00007 -0.00008 0.00009 -0.00006 67 5XZ 0.00003 -0.00004 -0.00012 -0.00009 -0.00007 68 5YZ -0.00012 0.00001 0.00015 -0.00001 -0.00005 69 5 H 1S 0.00132 0.00028 -0.00085 0.00099 0.00159 70 2S 0.00187 0.00022 -0.00045 0.00155 0.00187 71 6 H 1S -0.00169 0.00143 -0.00015 -0.00049 0.00079 72 2S -0.00331 0.00384 -0.00004 0.00049 0.00256 73 7 H 1S -0.00708 -0.00317 0.00296 -0.01088 -0.00126 74 2S -0.00572 -0.00285 0.00294 -0.00846 -0.00113 75 8 H 1S 0.00321 -0.00553 -0.01157 0.00596 -0.00715 76 2S 0.00390 -0.00549 -0.00981 0.00388 -0.00655 77 9 H 1S -0.00810 0.01569 0.00113 0.00269 0.00266 78 2S -0.00779 0.01360 0.00164 0.00280 0.00407 16 17 18 19 20 16 2 S 1S 2.15361 17 2S -0.59991 2.35322 18 2PX -0.00331 0.01603 2.05806 19 2PY 0.00458 -0.02200 -0.01603 2.06285 20 2PZ 0.00394 -0.01834 0.01774 -0.01043 2.09456 21 3S 0.02811 -0.38944 -0.03278 0.04721 0.04257 22 3PX 0.00882 -0.04267 -0.18139 0.04376 -0.04974 23 3PY -0.01211 0.05792 0.04357 -0.19391 0.02928 24 3PZ -0.01049 0.04838 -0.04920 0.02911 -0.28099 25 4S 0.06869 -0.27751 -0.06511 0.08719 0.06878 26 4PX 0.00400 -0.02171 -0.09685 0.04173 -0.05220 27 4PY -0.00610 0.03231 0.04127 -0.10372 0.03302 28 4PZ -0.00512 0.02569 -0.05395 0.03482 -0.19515 29 5XX 0.02611 -0.03292 0.01688 0.00367 -0.00147 30 5YY 0.02612 -0.03287 -0.00955 -0.01827 0.00031 31 5ZZ 0.02496 -0.02768 -0.00262 0.00660 -0.00421 32 5XY 0.00090 -0.00422 -0.00455 -0.00367 -0.00422 33 5XZ -0.00058 0.00252 -0.01293 -0.00208 0.00783 34 5YZ 0.00020 -0.00083 -0.00148 -0.00949 -0.00440 35 3 C 1S -0.00064 0.00255 -0.02940 0.00239 0.01067 36 2S -0.00022 0.00151 0.05524 -0.00526 -0.01978 37 2PX 0.01032 -0.04397 0.11067 0.01095 -0.07530 38 2PY 0.00251 -0.01157 0.02441 -0.01023 0.00054 39 2PZ -0.00516 0.02094 -0.07907 0.00257 0.03004 40 3S -0.00470 0.02636 0.09598 -0.01606 -0.03396 41 3PX -0.00054 0.00111 0.05539 0.00973 -0.05757 42 3PY -0.00065 0.00310 0.02192 -0.01759 0.00314 43 3PZ -0.00052 0.00113 -0.05233 0.00666 -0.00143 44 4XX 0.00145 -0.00685 0.00286 0.00320 -0.01119 45 4YY -0.00096 0.00408 -0.00412 -0.00096 0.00097 46 4ZZ -0.00004 -0.00034 0.00171 -0.00099 0.00780 47 4XY -0.00038 0.00173 0.00323 -0.00651 0.00117 48 4XZ -0.00146 0.00650 -0.00948 0.00033 -0.00284 49 4YZ 0.00008 -0.00038 -0.00071 0.00232 0.00040 50 4 Cl 1S -0.00002 0.00017 -0.00200 0.00134 -0.00172 51 2S 0.00021 -0.00091 0.00874 -0.00589 0.00723 52 2PX 0.00182 -0.00731 0.02495 -0.00866 0.00539 53 2PY 0.00055 -0.00263 -0.00650 0.00376 -0.00814 54 2PZ -0.00140 0.00499 -0.00395 -0.00300 0.00379 55 3S 0.00012 -0.00004 -0.02066 0.01429 -0.01956 56 3PX -0.00463 0.01766 -0.06720 0.02418 -0.01621 57 3PY -0.00150 0.00750 0.01764 -0.01081 0.02258 58 3PZ 0.00367 -0.01267 0.01050 0.00809 -0.01056 59 4S -0.00082 -0.00055 -0.02024 0.01866 -0.02286 60 4PX -0.00305 0.00935 -0.05171 0.02274 -0.01654 61 4PY -0.00111 0.00645 0.01039 -0.01020 0.02392 62 4PZ 0.00311 -0.01131 0.01181 0.00855 -0.01212 63 5XX -0.00022 0.00074 0.00504 -0.00143 -0.00076 64 5YY -0.00003 0.00034 -0.00263 0.00029 -0.00109 65 5ZZ 0.00042 -0.00156 -0.00215 0.00092 0.00120 66 5XY 0.00046 -0.00173 -0.00033 0.00055 -0.00067 67 5XZ -0.00023 0.00099 -0.00265 0.00078 -0.00024 68 5YZ 0.00014 -0.00057 0.00321 -0.00018 -0.00106 69 5 H 1S -0.00452 0.02026 -0.01190 -0.00825 0.00521 70 2S -0.00607 0.02523 -0.02072 -0.02347 0.00767 71 6 H 1S -0.00162 0.00587 -0.01028 -0.00229 0.02566 72 2S -0.00053 -0.00120 -0.00865 -0.00114 0.06369 73 7 H 1S -0.00425 0.01925 0.00793 0.00967 -0.00044 74 2S -0.00587 0.02440 0.02174 0.01815 -0.00306 75 8 H 1S -0.00159 0.00597 -0.00569 0.02380 -0.01068 76 2S -0.00128 0.00245 -0.02396 0.04859 -0.02650 77 9 H 1S -0.00159 0.00616 0.01090 0.00997 0.02320 78 2S -0.00111 0.00152 0.02014 0.01481 0.05880 21 22 23 24 25 21 3S 1.16438 22 3PX 0.08206 0.62884 23 3PY -0.11906 -0.11545 0.65858 24 3PZ -0.10934 0.13404 -0.07991 0.89138 25 4S 0.50104 0.16550 -0.22144 -0.17017 0.32859 26 4PX 0.04870 0.20772 -0.11079 0.13878 0.06006 27 4PY -0.07737 -0.10803 0.22502 -0.08725 -0.09018 28 4PZ -0.06572 0.14473 -0.09349 0.47141 -0.06243 29 5XX -0.00708 -0.04908 -0.01198 0.00328 -0.01138 30 5YY -0.00835 0.02746 0.05253 -0.00186 -0.00894 31 5ZZ -0.02032 0.00722 -0.01974 0.01258 0.00031 32 5XY 0.00981 0.01400 0.00939 0.01174 -0.00216 33 5XZ -0.00589 0.03782 0.00593 -0.02312 0.00909 34 5YZ 0.00171 0.00436 0.02783 0.01386 -0.00677 35 3 C 1S 0.00243 0.06902 -0.00742 -0.02380 0.03845 36 2S -0.01532 -0.14088 0.01442 0.04805 -0.07002 37 2PX 0.08737 -0.27815 -0.02653 0.18923 -0.04999 38 2PY 0.02544 -0.06441 0.02082 -0.00224 0.02406 39 2PZ -0.04668 0.19816 -0.00873 -0.08047 0.05728 40 3S -0.07411 -0.21117 0.04793 0.07070 -0.12478 41 3PX 0.00109 -0.13355 -0.02484 0.14176 -0.05048 42 3PY -0.00553 -0.05428 0.03840 -0.00984 -0.00741 43 3PZ -0.00232 0.12580 -0.01841 0.00155 0.03761 44 4XX 0.01238 -0.00181 -0.00766 0.02482 0.00264 45 4YY -0.00831 0.00899 0.00248 -0.00147 -0.00455 46 4ZZ 0.00013 -0.00372 0.00235 -0.01999 0.00434 47 4XY -0.00389 -0.00776 0.01535 -0.00419 -0.00660 48 4XZ -0.01228 0.01902 -0.00207 0.00913 -0.00122 49 4YZ 0.00117 0.00081 -0.00445 -0.00141 0.00210 50 4 Cl 1S 0.00008 0.00522 -0.00354 0.00466 -0.00020 51 2S -0.00012 -0.02183 0.01528 -0.01941 -0.00102 52 2PX 0.02210 -0.07036 0.02427 -0.01422 0.00662 53 2PY 0.00593 0.01630 -0.01050 0.02322 0.02042 54 2PZ -0.02010 0.01379 0.00775 -0.01136 -0.00241 55 3S -0.00143 0.05582 -0.03915 0.05407 0.01470 56 3PX -0.05830 0.18867 -0.06810 0.04333 -0.00333 57 3PY -0.01589 -0.04396 0.02997 -0.06479 -0.05909 58 3PZ 0.05497 -0.03757 -0.02111 0.03106 -0.00280 59 4S 0.01294 0.03758 -0.04337 0.05709 0.01447 60 4PX -0.02275 0.13125 -0.05806 0.04298 0.00862 61 4PY -0.01734 -0.02229 0.02758 -0.06270 -0.03562 62 4PZ 0.03857 -0.03410 -0.02079 0.03475 -0.00323 63 5XX -0.00207 -0.01340 0.00372 0.00241 -0.00545 64 5YY -0.00188 0.00832 -0.00144 0.00343 0.00004 65 5ZZ 0.00230 0.00699 -0.00314 -0.00281 0.00417 66 5XY 0.00349 0.00143 -0.00126 0.00191 0.00238 67 5XZ -0.00241 0.00721 -0.00221 0.00091 0.00098 68 5YZ 0.00107 -0.00862 0.00054 0.00272 -0.00204 69 5 H 1S -0.04758 0.03360 0.02495 -0.01463 -0.04481 70 2S -0.04923 0.04755 0.05219 -0.01848 -0.03983 71 6 H 1S -0.02018 0.02666 0.00525 -0.07177 0.01911 72 2S 0.00364 0.01707 0.00371 -0.16037 0.04811 73 7 H 1S -0.04485 -0.02394 -0.02731 0.00226 -0.04570 74 2S -0.04609 -0.04785 -0.03989 0.00613 -0.03885 75 8 H 1S -0.01867 0.01774 -0.06548 0.03050 0.01401 76 2S -0.00361 0.06698 -0.11902 0.07032 0.03366 77 9 H 1S -0.01890 -0.02919 -0.02621 -0.06588 0.01108 78 2S 0.00253 -0.05006 -0.03102 -0.15050 0.03473 26 27 28 29 30 26 4PX 0.09108 27 4PY -0.06511 0.09251 28 4PZ 0.10006 -0.07007 0.26713 29 5XX -0.01124 0.00129 -0.00299 0.00684 30 5YY 0.00175 0.01262 -0.00003 -0.00396 0.00846 31 5ZZ 0.00408 -0.00618 0.00765 0.00026 -0.00109 32 5XY 0.00404 0.00075 0.00580 -0.00056 0.00176 33 5XZ 0.00709 -0.00050 -0.00690 -0.00374 0.00304 34 5YZ -0.00076 0.00724 0.00489 -0.00136 0.00246 35 3 C 1S 0.00512 -0.00650 0.00437 -0.01075 0.00530 36 2S -0.01677 0.01506 -0.00578 0.02083 -0.01113 37 2PX -0.06314 0.01195 0.05313 0.02194 -0.02154 38 2PY -0.01387 0.00902 -0.00496 0.00508 -0.01072 39 2PZ 0.04320 -0.00800 -0.04012 -0.02779 0.00763 40 3S -0.03534 0.03198 -0.00050 0.02996 -0.01393 41 3PX -0.02336 0.00043 0.05138 0.01200 -0.01177 42 3PY -0.01630 0.01511 -0.01118 0.00398 -0.00402 43 3PZ 0.03436 -0.01552 0.00603 -0.01599 0.00520 44 4XX 0.00243 -0.00442 0.01412 0.00079 -0.00071 45 4YY 0.00253 -0.00052 0.00020 -0.00050 0.00127 46 4ZZ -0.00319 0.00317 -0.01186 -0.00039 -0.00055 47 4XY -0.00474 0.00668 -0.00471 -0.00019 0.00110 48 4XZ 0.00708 -0.00241 0.00756 -0.00128 0.00073 49 4YZ -0.00008 -0.00125 -0.00118 -0.00032 -0.00029 50 4 Cl 1S 0.00269 -0.00253 0.00362 -0.00049 0.00012 51 2S -0.01017 0.01032 -0.01509 0.00198 -0.00058 52 2PX -0.04412 0.02171 -0.01802 -0.00196 0.00049 53 2PY 0.00988 -0.00328 0.02632 0.00089 -0.00122 54 2PZ 0.00906 0.01442 -0.00985 -0.00205 -0.00122 55 3S 0.02038 -0.02122 0.04102 -0.00455 0.00050 56 3PX 0.10956 -0.05348 0.05025 0.00485 -0.00230 57 3PY -0.02423 0.00745 -0.07024 -0.00221 0.00354 58 3PZ -0.01877 -0.03934 0.02557 0.00554 0.00338 59 4S 0.01270 -0.01893 0.03395 -0.00627 0.00046 60 4PX 0.06728 -0.03812 0.03885 -0.00210 0.00008 61 4PY -0.01264 0.00705 -0.05012 0.00069 0.00283 62 4PZ -0.01421 -0.02368 0.02137 0.00353 0.00115 63 5XX -0.00196 0.00176 -0.00006 0.00196 -0.00100 64 5YY 0.00312 -0.00134 0.00355 -0.00023 0.00061 65 5ZZ 0.00145 -0.00157 -0.00116 -0.00094 0.00011 66 5XY -0.00124 -0.00019 -0.00005 -0.00137 0.00036 67 5XZ 0.00356 -0.00221 0.00159 -0.00001 -0.00013 68 5YZ -0.00285 0.00135 -0.00011 0.00037 -0.00040 69 5 H 1S 0.01016 0.00586 -0.00997 0.00037 0.00869 70 2S 0.00680 0.01241 -0.01014 -0.00472 0.01166 71 6 H 1S 0.00413 0.00965 -0.05177 -0.00652 -0.00317 72 2S -0.01254 0.01609 -0.09272 -0.00787 -0.00243 73 7 H 1S -0.00186 -0.00895 -0.00266 0.01185 -0.00464 74 2S -0.00710 -0.00634 -0.00111 0.01256 -0.00918 75 8 H 1S 0.01751 -0.04069 0.03395 -0.00741 0.00887 76 2S 0.04359 -0.05782 0.05995 -0.00632 0.00145 77 9 H 1S -0.02394 -0.00539 -0.05005 -0.00052 -0.00466 78 2S -0.03482 0.00459 -0.09245 0.00106 -0.00826 31 32 33 34 35 31 5ZZ 0.00286 32 5XY -0.00081 0.00307 33 5XZ -0.00032 0.00069 0.00455 34 5YZ -0.00024 0.00035 0.00065 0.00275 35 3 C 1S -0.00008 -0.00052 0.00983 0.00093 2.05218 36 2S -0.00029 0.00098 -0.01957 -0.00188 -0.05981 37 2PX 0.00454 -0.00386 -0.03229 -0.00140 -0.00453 38 2PY 0.00417 -0.02207 -0.00673 0.00717 0.00985 39 2PZ 0.01615 -0.00249 0.00501 -0.00023 -0.01077 40 3S -0.00245 0.00021 -0.02405 -0.00170 -0.20263 41 3PX 0.00319 -0.00103 -0.01745 -0.00138 -0.00377 42 3PY 0.00084 -0.01124 -0.00376 0.00463 -0.00327 43 3PZ 0.00832 -0.00022 0.00275 0.00012 0.00177 44 4XX 0.00006 0.00003 -0.00088 0.00036 -0.01650 45 4YY -0.00059 0.00104 0.00116 -0.00013 -0.01857 46 4ZZ 0.00056 -0.00106 -0.00017 -0.00016 -0.01852 47 4XY -0.00032 0.00070 -0.00029 0.00034 -0.00097 48 4XZ 0.00042 -0.00002 0.00119 0.00033 0.00016 49 4YZ 0.00058 0.00020 -0.00037 -0.00030 -0.00122 50 4 Cl 1S 0.00036 0.00009 0.00041 -0.00005 0.00021 51 2S -0.00152 -0.00036 -0.00166 0.00034 -0.00132 52 2PX 0.00243 0.00347 -0.00567 -0.00077 0.01958 53 2PY 0.00072 -0.00279 0.00125 0.00192 -0.01316 54 2PZ 0.00131 -0.00064 0.00068 -0.00088 0.00788 55 3S 0.00249 0.00092 0.00349 -0.00068 0.00886 56 3PX -0.00797 -0.00937 0.01489 0.00185 -0.04528 57 3PY -0.00163 0.00737 -0.00318 -0.00513 0.02990 58 3PZ -0.00274 0.00181 -0.00173 0.00204 -0.01771 59 4S 0.00368 0.00304 -0.00012 -0.00216 0.03248 60 4PX -0.00245 -0.00243 0.00860 -0.00044 -0.00242 61 4PY -0.00306 0.00353 0.00039 -0.00237 -0.00064 62 4PZ -0.00137 0.00247 -0.00235 0.00031 0.00209 63 5XX -0.00057 -0.00113 -0.00089 0.00033 -0.00508 64 5YY -0.00028 0.00078 0.00077 -0.00002 -0.00175 65 5ZZ 0.00062 -0.00002 0.00018 -0.00006 0.00087 66 5XY 0.00073 0.00034 -0.00033 -0.00021 0.00742 67 5XZ 0.00019 -0.00065 0.00024 0.00024 -0.00496 68 5YZ 0.00001 0.00007 -0.00065 -0.00014 0.00385 69 5 H 1S -0.00483 0.01435 0.00370 -0.00332 -0.05792 70 2S -0.00447 0.01053 0.00671 -0.00039 -0.00985 71 6 H 1S 0.00981 -0.00582 -0.00590 -0.00053 -0.05855 72 2S 0.00671 -0.00602 0.00070 -0.00132 -0.00901 73 7 H 1S -0.00337 0.01139 -0.00420 -0.00736 -0.00872 74 2S -0.00122 0.00626 -0.00613 -0.00745 -0.00863 75 8 H 1S -0.00097 -0.00808 -0.00254 -0.00538 0.00504 76 2S 0.00181 -0.00659 -0.00119 -0.00673 0.00496 77 9 H 1S 0.00558 -0.00139 0.00608 0.01029 0.00302 78 2S 0.00448 -0.00416 0.00538 0.00500 -0.00059 36 37 38 39 40 36 2S 0.31655 37 2PX 0.01140 0.34063 38 2PY -0.02147 0.05144 0.40377 39 2PZ 0.02301 -0.01551 0.04023 0.40853 40 3S 0.33866 0.02852 0.01887 -0.03065 0.39642 41 3PX 0.00931 0.18421 0.01648 -0.01028 0.01976 42 3PY 0.00223 0.02231 0.20007 0.00751 0.02786 43 3PZ -0.00044 -0.00806 0.01014 0.19965 -0.03189 44 4XX -0.00442 0.00588 0.00744 -0.01400 -0.00139 45 4YY 0.00077 -0.01188 -0.01839 -0.00626 0.00088 46 4ZZ 0.00073 0.00395 0.01248 0.01850 0.00087 47 4XY 0.00273 0.00530 -0.01385 0.00354 0.00174 48 4XZ -0.00048 -0.01221 0.00268 0.00407 -0.00122 49 4YZ 0.00302 0.00281 -0.00435 0.01112 0.00133 50 4 Cl 1S -0.00218 -0.00537 0.00476 -0.00389 -0.00567 51 2S 0.00996 0.02185 -0.01917 0.01571 0.02807 52 2PX -0.03332 0.07784 -0.06517 0.05309 -0.05704 53 2PY 0.02244 -0.06072 0.06050 -0.03565 0.04100 54 2PZ -0.01275 0.04389 -0.03193 0.03280 -0.02904 55 3S -0.02981 -0.04038 0.03895 -0.03344 -0.07071 56 3PX 0.08518 -0.19623 0.16145 -0.13248 0.12615 57 3PY -0.05713 0.14941 -0.15522 0.08820 -0.08793 58 3PZ 0.03182 -0.10826 0.07863 -0.08711 0.06755 59 4S -0.05824 0.04102 -0.04069 0.02636 -0.09474 60 4PX 0.00775 -0.07674 0.03563 -0.03802 0.01370 61 4PY -0.00171 0.03374 -0.07453 0.01896 -0.01028 62 4PZ -0.00311 -0.02899 0.01410 -0.05717 0.01246 63 5XX 0.00942 0.00139 0.01854 -0.01271 0.01508 64 5YY 0.00291 -0.01087 -0.01200 -0.00669 0.00289 65 5ZZ -0.00210 0.00030 0.00156 0.01360 -0.00358 66 5XY -0.01422 0.01616 -0.00899 0.01526 -0.01862 67 5XZ 0.00950 -0.01105 0.01498 0.00369 0.01136 68 5YZ -0.00730 0.01372 -0.00439 -0.00188 -0.00784 69 5 H 1S 0.11548 -0.09093 -0.25596 -0.02869 0.10158 70 2S 0.02963 -0.06682 -0.18791 -0.02113 0.01408 71 6 H 1S 0.11726 0.01896 0.08360 0.25694 0.10183 72 2S 0.02891 0.00800 0.06122 0.19705 0.00740 73 7 H 1S 0.01737 0.03318 0.01454 -0.01286 0.04938 74 2S 0.01938 0.04671 0.02496 -0.01374 0.04824 75 8 H 1S -0.00969 -0.00614 -0.00922 0.00999 -0.02650 76 2S -0.01165 -0.01147 -0.01290 0.01266 -0.02914 77 9 H 1S -0.00540 -0.01597 -0.00301 -0.00229 -0.02001 78 2S -0.00040 -0.02035 0.00307 0.01517 -0.01438 41 42 43 44 45 41 3PX 0.10667 42 3PY 0.00633 0.10381 43 3PZ -0.00388 -0.00230 0.10326 44 4XX 0.00264 0.00284 -0.00517 0.00221 45 4YY -0.00483 -0.00786 -0.00233 -0.00052 0.00189 46 4ZZ 0.00107 0.00556 0.00707 -0.00084 -0.00091 47 4XY 0.00249 -0.00638 0.00096 -0.00075 0.00025 48 4XZ -0.00542 0.00051 0.00224 0.00005 0.00010 49 4YZ 0.00101 -0.00251 0.00565 -0.00023 -0.00016 50 4 Cl 1S 0.00154 -0.00080 0.00071 0.00114 0.00021 51 2S -0.00655 0.00422 -0.00362 -0.00495 -0.00109 52 2PX 0.02910 -0.04269 0.03015 0.00243 -0.00572 53 2PY -0.04579 0.02069 -0.02275 0.00974 -0.00729 54 2PZ 0.03180 -0.02711 0.00316 -0.00710 -0.00318 55 3S 0.00846 -0.00650 0.00551 0.00871 0.00117 56 3PX -0.07265 0.10120 -0.07354 -0.00863 0.01316 57 3PY 0.11349 -0.05293 0.05560 -0.02188 0.01947 58 3PZ -0.07758 0.06668 -0.01182 0.01623 0.00708 59 4S 0.03851 -0.03679 0.02792 0.00259 0.00066 60 4PX -0.02060 0.02486 -0.01877 -0.00601 0.00803 61 4PY 0.03529 -0.02004 0.01367 -0.01196 0.01225 62 4PZ -0.02498 0.02086 -0.00898 0.00929 0.00429 63 5XX 0.00103 0.01072 -0.00759 0.00025 -0.00030 64 5YY -0.00598 -0.00604 -0.00311 0.00025 0.00058 65 5ZZ -0.00056 0.00058 0.00698 -0.00026 -0.00024 66 5XY 0.00868 -0.00537 0.00850 -0.00052 -0.00023 67 5XZ -0.00585 0.00804 0.00185 0.00019 -0.00009 68 5YZ 0.00777 -0.00241 -0.00107 -0.00019 -0.00015 69 5 H 1S -0.03975 -0.11847 -0.01222 -0.00730 0.01505 70 2S -0.02702 -0.08496 -0.00627 -0.00681 0.01270 71 6 H 1S 0.00616 0.03771 0.11572 -0.00955 -0.00739 72 2S -0.00395 0.02377 0.08349 -0.00966 -0.00698 73 7 H 1S 0.02781 0.00184 -0.01467 0.00036 -0.00181 74 2S 0.03279 0.00880 -0.01377 0.00062 -0.00244 75 8 H 1S -0.00082 -0.00759 0.01505 0.00116 0.00086 76 2S 0.00112 -0.01108 0.01844 0.00127 0.00192 77 9 H 1S -0.01462 0.00193 -0.01001 -0.00204 0.00052 78 2S -0.02049 0.00492 -0.00430 -0.00456 -0.00015 46 47 48 49 50 46 4ZZ 0.00203 47 4XY 0.00021 0.00134 48 4XZ 0.00000 -0.00040 0.00123 49 4YZ 0.00031 0.00029 -0.00025 0.00062 50 4 Cl 1S -0.00040 -0.00157 0.00105 -0.00082 2.16079 51 2S 0.00162 0.00674 -0.00451 0.00352 -0.61816 52 2PX 0.00108 0.00761 -0.00622 0.00686 0.00332 53 2PY 0.00082 -0.00349 0.00720 -0.00165 -0.00248 54 2PZ 0.00776 0.00694 0.00374 -0.00172 0.00179 55 3S -0.00399 -0.01221 0.00835 -0.00621 0.04952 56 3PX -0.00315 -0.01526 0.01333 -0.01463 -0.00840 57 3PY -0.00208 0.00599 -0.01576 0.00251 0.00623 58 3PZ -0.01963 -0.01496 -0.01083 0.00486 -0.00453 59 4S -0.00150 -0.00215 0.00150 -0.00041 0.06942 60 4PX -0.00179 -0.00595 0.00621 -0.00627 -0.00288 61 4PY -0.00230 0.00179 -0.00733 0.00007 0.00253 62 4PZ -0.01182 -0.00688 -0.00747 0.00306 -0.00181 63 5XX 0.00011 -0.00070 0.00009 -0.00073 0.02352 64 5YY -0.00072 0.00021 0.00047 -0.00005 0.02318 65 5ZZ 0.00045 0.00004 -0.00015 0.00055 0.02272 66 5XY 0.00047 0.00086 -0.00080 0.00071 -0.00089 67 5XZ 0.00012 -0.00102 0.00058 -0.00013 0.00064 68 5YZ 0.00014 0.00056 -0.00055 0.00000 -0.00053 69 5 H 1S -0.00851 0.00834 0.00011 0.00222 -0.00249 70 2S -0.00692 0.00639 -0.00049 0.00068 -0.00213 71 6 H 1S 0.01562 0.00193 0.00178 0.00693 -0.00293 72 2S 0.01497 0.00265 0.00074 0.00472 -0.00310 73 7 H 1S 0.00096 -0.00206 -0.00126 0.00040 0.00014 74 2S 0.00120 -0.00202 -0.00179 0.00037 -0.00036 75 8 H 1S -0.00125 -0.00137 0.00140 0.00033 0.00028 76 2S -0.00223 -0.00317 0.00266 0.00001 0.00015 77 9 H 1S 0.00162 0.00061 -0.00058 0.00067 -0.00040 78 2S 0.00428 0.00084 -0.00188 0.00105 -0.00031 51 52 53 54 55 51 2S 2.39014 52 2PX -0.01593 2.09780 53 2PY 0.01237 0.02211 2.11030 54 2PZ -0.00846 -0.01474 0.01203 2.12012 55 3S -0.45227 0.03233 -0.02354 0.01823 1.22802 56 3PX 0.04062 -0.28357 -0.05733 0.03872 -0.07871 57 3PY -0.03111 -0.05727 -0.31579 -0.03142 0.05775 58 3PZ 0.02134 0.03831 -0.03125 -0.34132 -0.04535 59 4S -0.29253 0.05180 -0.04745 0.03017 0.53197 60 4PX 0.01548 -0.17549 -0.05833 0.03785 -0.03691 61 4PY -0.01342 -0.05568 -0.20273 -0.03134 0.02812 62 4PZ 0.00885 0.03683 -0.03167 -0.22714 -0.02145 63 5XX -0.02933 -0.01117 0.00207 -0.00077 -0.01058 64 5YY -0.02778 -0.00009 0.00642 0.00001 -0.01379 65 5ZZ -0.02581 0.00329 -0.00142 -0.00331 -0.01814 66 5XY 0.00393 0.00991 -0.00986 0.00311 -0.00850 67 5XZ -0.00284 -0.00721 0.00329 -0.00683 0.00615 68 5YZ 0.00234 0.00285 -0.00543 0.00555 -0.00492 69 5 H 1S 0.01043 0.00045 -0.02959 0.00151 -0.02723 70 2S 0.00792 -0.00595 -0.05782 0.00030 -0.01525 71 6 H 1S 0.01234 0.01426 -0.00098 0.02795 -0.03137 72 2S 0.01195 0.02468 0.00090 0.05590 -0.02390 73 7 H 1S -0.00050 0.00056 -0.00205 -0.00091 0.00272 74 2S 0.00127 0.00236 -0.00454 -0.00187 0.00060 75 8 H 1S -0.00147 -0.00324 0.00683 -0.00049 0.00021 76 2S -0.00192 -0.02159 -0.00280 0.00262 0.00950 77 9 H 1S 0.00172 0.00206 -0.00262 0.00154 -0.00401 78 2S 0.00156 0.00295 -0.00750 0.00444 -0.00715 56 57 58 59 60 56 3PX 0.87155 57 3PY 0.14643 0.95215 58 3PZ -0.09939 0.08053 1.01736 59 4S -0.13089 0.11804 -0.07448 0.27359 60 4PX 0.40553 0.14972 -0.09690 -0.03936 0.20719 61 4PY 0.14315 0.47738 0.08099 0.04108 0.10055 62 4PZ -0.09484 0.08182 0.54074 -0.02456 -0.06435 63 5XX 0.03109 -0.00533 0.00191 -0.00963 0.01130 64 5YY 0.00059 -0.01771 -0.00044 -0.00600 -0.00035 65 5ZZ -0.00835 0.00414 0.00903 -0.00443 -0.00306 66 5XY -0.02706 0.02706 -0.00838 0.00610 -0.00746 67 5XZ 0.01986 -0.00894 0.01888 -0.00345 0.00624 68 5YZ -0.00772 0.01494 -0.01538 0.00260 -0.00095 69 5 H 1S -0.00130 0.08013 -0.00433 -0.00614 0.00985 70 2S 0.01563 0.14111 0.00105 0.00770 0.02480 71 6 H 1S -0.03808 0.00270 -0.07584 -0.01232 -0.02145 72 2S -0.06033 -0.00407 -0.13678 -0.00145 -0.02634 73 7 H 1S -0.00070 0.00579 0.00257 -0.00063 -0.00319 74 2S -0.00195 0.01320 0.00597 -0.00135 -0.00448 75 8 H 1S 0.00702 -0.02029 0.00097 0.01356 0.01311 76 2S 0.06274 0.01325 -0.00881 0.01739 0.04476 77 9 H 1S -0.00578 0.00725 -0.00441 -0.00690 -0.00677 78 2S -0.01190 0.02082 -0.01332 -0.00997 -0.01124 61 62 63 64 65 61 4PY 0.25292 62 4PZ 0.05691 0.29572 63 5XX 0.00029 -0.00113 0.00285 64 5YY -0.00786 -0.00062 0.00038 0.00181 65 5ZZ 0.00098 0.00490 0.00012 0.00049 0.00148 66 5XY 0.00885 -0.00110 -0.00163 -0.00072 0.00082 67 5XZ -0.00157 0.00723 0.00102 -0.00009 0.00008 68 5YZ 0.00516 -0.00608 -0.00031 -0.00041 -0.00004 69 5 H 1S 0.05843 0.00228 -0.00676 0.00969 -0.00227 70 2S 0.08233 0.00831 -0.00596 0.00528 -0.00133 71 6 H 1S -0.00605 -0.05771 -0.00112 -0.00546 0.00724 72 2S -0.01314 -0.08371 -0.00304 -0.00478 0.00535 73 7 H 1S 0.00202 0.00291 0.00163 -0.00116 -0.00014 74 2S 0.00488 0.00499 0.00221 -0.00188 -0.00010 75 8 H 1S -0.01366 0.00239 -0.00079 0.00050 -0.00022 76 2S 0.00420 -0.00297 -0.00057 0.00057 0.00003 77 9 H 1S 0.00722 -0.00321 -0.00031 -0.00002 0.00017 78 2S 0.01545 -0.00974 -0.00031 -0.00100 0.00073 66 67 68 69 70 66 5XY 0.00284 67 5XZ -0.00148 0.00167 68 5YZ 0.00125 -0.00111 0.00103 69 5 H 1S -0.00286 -0.00344 -0.00213 0.21146 70 2S 0.00148 -0.00411 0.00040 0.14167 0.11253 71 6 H 1S 0.00339 0.00640 -0.00314 -0.02390 -0.03822 72 2S 0.00532 0.00130 -0.00014 -0.03816 -0.03597 73 7 H 1S -0.00123 0.00027 0.00068 -0.01238 -0.02183 74 2S -0.00076 0.00026 0.00106 -0.01974 -0.02541 75 8 H 1S 0.00199 0.00014 -0.00031 0.00065 0.00065 76 2S 0.00150 0.00100 -0.00034 0.00334 0.00377 77 9 H 1S -0.00059 -0.00028 0.00011 0.00312 0.00415 78 2S -0.00033 -0.00025 0.00005 0.00086 0.00112 71 72 73 74 75 71 6 H 1S 0.21229 72 2S 0.15019 0.13499 73 7 H 1S 0.00379 -0.00058 0.20914 74 2S 0.00596 0.00002 0.14560 0.11148 75 8 H 1S -0.00273 -0.00891 -0.02073 -0.03550 0.20891 76 2S -0.00535 -0.01519 -0.03338 -0.03150 0.14353 77 9 H 1S 0.00243 0.02385 -0.02125 -0.03488 -0.02683 78 2S 0.01961 0.04253 -0.03677 -0.03301 -0.04657 76 77 78 76 2S 0.12053 77 9 H 1S -0.04392 0.21052 78 2S -0.04880 0.15536 0.13591 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05115 2 2S -0.01194 0.30119 3 2PX 0.00000 0.00000 0.41520 4 2PY 0.00000 0.00000 0.00000 0.35541 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41470 6 3S -0.03489 0.24798 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11678 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10957 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11303 10 4XX -0.00152 0.00085 0.00000 0.00000 0.00000 11 4YY -0.00139 -0.00212 0.00000 0.00000 0.00000 12 4ZZ -0.00152 0.00090 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 S 1S 0.00000 0.00000 0.00000 0.00001 0.00000 17 2S 0.00000 0.00000 -0.00006 -0.00040 -0.00002 18 2PX 0.00000 -0.00001 0.00000 -0.00012 -0.00001 19 2PY 0.00000 -0.00019 -0.00013 -0.00128 -0.00010 20 2PZ 0.00000 -0.00002 -0.00001 -0.00011 0.00000 21 3S 0.00002 -0.00132 0.00157 0.01106 0.00060 22 3PX -0.00007 0.00130 -0.00074 0.00636 0.00058 23 3PY -0.00105 0.01820 0.00703 0.06266 0.00541 24 3PZ -0.00009 0.00168 0.00078 0.00609 -0.00125 25 4S 0.00114 -0.01159 0.00101 -0.00855 -0.00139 26 4PX 0.00006 -0.00052 -0.00020 0.00012 0.00042 27 4PY -0.00020 0.00438 0.00128 0.01377 0.00123 28 4PZ -0.00007 0.00109 0.00067 0.00197 -0.00423 29 5XX 0.00000 -0.00023 0.00006 -0.00065 -0.00001 30 5YY -0.00007 0.00272 0.00155 0.00466 0.00100 31 5ZZ 0.00000 -0.00017 -0.00003 -0.00044 0.00004 32 5XY -0.00001 0.00048 0.00036 0.00141 0.00018 33 5XZ 0.00000 0.00006 -0.00001 0.00026 0.00006 34 5YZ -0.00001 0.00049 0.00024 0.00171 0.00040 35 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00003 -0.00001 0.00000 37 2PX 0.00000 -0.00002 -0.00007 -0.00008 -0.00001 38 2PY 0.00000 -0.00002 -0.00005 -0.00004 0.00000 39 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 40 3S 0.00001 -0.00019 -0.00151 -0.00004 -0.00013 41 3PX 0.00001 -0.00029 -0.00129 -0.00120 -0.00017 42 3PY 0.00003 -0.00032 -0.00017 -0.00005 0.00005 43 3PZ 0.00000 0.00002 -0.00027 -0.00002 -0.00016 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4S 0.00000 0.00001 0.00005 -0.00002 0.00001 60 4PX 0.00000 -0.00008 0.00001 -0.00003 0.00000 61 4PY 0.00000 -0.00001 -0.00007 -0.00003 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00003 0.00006 0.00010 0.00000 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 -0.00014 -0.00027 -0.00036 0.00032 73 7 H 1S -0.00178 0.02894 0.07753 0.00224 0.01825 74 2S -0.00091 0.01384 0.04386 0.00133 0.01014 75 8 H 1S -0.00181 0.02939 0.04356 0.04195 0.01237 76 2S -0.00071 0.01204 0.02307 0.02353 0.00683 77 9 H 1S -0.00178 0.02904 0.00076 0.00046 0.09615 78 2S -0.00075 0.01222 0.00055 0.00039 0.05667 6 7 8 9 10 6 3S 0.33691 7 3PX 0.00000 0.10280 8 3PY 0.00000 0.00000 0.10794 9 3PZ 0.00000 0.00000 0.00000 0.09610 10 4XX 0.00105 0.00000 0.00000 0.00000 0.00110 11 4YY 0.00019 0.00000 0.00000 0.00000 -0.00006 12 4ZZ 0.00066 0.00000 0.00000 0.00000 -0.00014 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 S 1S -0.00002 0.00000 0.00000 0.00000 0.00000 17 2S 0.00099 0.00001 0.00008 -0.00004 0.00000 18 2PX -0.00010 -0.00003 -0.00035 -0.00001 0.00000 19 2PY -0.00184 -0.00046 -0.00281 -0.00030 0.00000 20 2PZ -0.00018 -0.00002 -0.00039 -0.00006 0.00000 21 3S -0.01386 0.00027 0.00169 0.00059 -0.00036 22 3PX 0.00145 0.00075 0.00752 0.00024 -0.00006 23 3PY 0.04964 0.01041 0.05317 0.00661 -0.00029 24 3PZ 0.00505 0.00047 0.00850 0.00154 -0.00001 25 4S -0.04222 -0.00062 -0.02626 -0.00219 -0.00081 26 4PX -0.00224 0.00306 0.00042 0.00012 -0.00009 27 4PY 0.01979 0.00326 0.01010 0.00232 -0.00009 28 4PZ 0.00364 0.00036 0.00368 -0.00077 -0.00003 29 5XX -0.00132 -0.00045 -0.00214 -0.00003 0.00001 30 5YY 0.00700 0.00180 0.00571 0.00111 -0.00004 31 5ZZ -0.00116 -0.00012 -0.00145 -0.00027 0.00000 32 5XY 0.00061 0.00072 0.00066 0.00009 0.00000 33 5XZ 0.00006 -0.00001 0.00016 0.00008 0.00000 34 5YZ 0.00062 0.00014 0.00074 0.00070 -0.00003 35 3 C 1S 0.00001 0.00003 0.00000 0.00000 0.00000 36 2S -0.00009 -0.00041 -0.00005 -0.00006 0.00000 37 2PX -0.00061 -0.00056 -0.00140 0.00001 0.00001 38 2PY -0.00099 -0.00048 -0.00090 0.00006 0.00000 39 2PZ 0.00010 -0.00010 0.00003 -0.00010 0.00000 40 3S 0.00001 -0.00382 0.00051 -0.00046 0.00013 41 3PX -0.00156 -0.00191 -0.00264 -0.00012 0.00017 42 3PY -0.00234 0.00016 -0.00066 0.00018 0.00007 43 3PZ 0.00026 -0.00052 -0.00001 -0.00054 0.00002 44 4XX 0.00002 -0.00001 -0.00006 0.00001 0.00000 45 4YY 0.00009 0.00008 0.00014 0.00000 0.00000 46 4ZZ -0.00006 -0.00003 -0.00009 0.00000 0.00000 47 4XY 0.00008 0.00010 0.00013 -0.00001 0.00000 48 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00004 -0.00015 0.00000 0.00000 0.00000 56 3PX -0.00035 -0.00051 0.00011 -0.00004 0.00000 57 3PY -0.00002 -0.00003 -0.00006 0.00000 0.00000 58 3PZ 0.00003 0.00002 0.00000 -0.00001 0.00000 59 4S -0.00005 0.00005 -0.00008 0.00002 0.00000 60 4PX -0.00191 -0.00123 0.00035 -0.00011 0.00000 61 4PY -0.00005 -0.00012 -0.00056 -0.00001 0.00000 62 4PZ 0.00018 0.00005 0.00000 -0.00004 0.00000 63 5XX -0.00001 -0.00002 0.00000 0.00000 0.00000 64 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00003 0.00002 0.00009 0.00000 0.00000 70 2S 0.00060 0.00051 0.00134 -0.00001 0.00000 71 6 H 1S -0.00034 -0.00005 -0.00031 -0.00008 0.00000 72 2S -0.00254 -0.00062 -0.00202 0.00059 -0.00001 73 7 H 1S 0.03580 0.05249 0.00141 0.01210 0.00426 74 2S 0.01277 0.04679 0.00149 0.01044 0.00358 75 8 H 1S 0.03930 0.02946 0.02944 0.00807 0.00070 76 2S 0.01095 0.02271 0.02597 0.00641 0.00053 77 9 H 1S 0.03591 0.00041 0.00033 0.06365 -0.00086 78 2S 0.00714 0.00050 0.00065 0.05705 -0.00213 11 12 13 14 15 11 4YY 0.00143 12 4ZZ -0.00022 0.00155 13 4XY 0.00000 0.00000 0.00093 14 4XZ 0.00000 0.00000 0.00000 0.00078 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00005 0.00000 -0.00001 0.00000 -0.00001 18 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00005 0.00000 -0.00003 0.00000 -0.00002 20 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 21 3S 0.00188 -0.00015 0.00014 0.00003 0.00035 22 3PX 0.00112 -0.00015 0.00030 0.00002 -0.00003 23 3PY 0.00155 -0.00032 0.00116 0.00010 0.00087 24 3PZ 0.00116 -0.00009 -0.00004 0.00007 0.00064 25 4S 0.00083 0.00033 -0.00012 0.00002 0.00007 26 4PX 0.00063 -0.00033 0.00026 0.00003 -0.00004 27 4PY -0.00007 0.00017 0.00015 0.00002 0.00011 28 4PZ 0.00101 -0.00054 -0.00004 0.00006 0.00063 29 5XX -0.00008 0.00000 -0.00001 0.00000 -0.00001 30 5YY 0.00033 -0.00006 0.00001 0.00003 0.00007 31 5ZZ -0.00002 0.00001 -0.00001 0.00000 0.00001 32 5XY 0.00004 -0.00001 -0.00002 0.00001 0.00002 33 5XZ 0.00001 0.00000 0.00000 0.00000 -0.00001 34 5YZ 0.00006 0.00000 0.00004 0.00000 -0.00002 35 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00008 -0.00002 0.00008 0.00001 0.00000 41 3PX -0.00007 -0.00007 0.00007 0.00002 0.00003 42 3PY -0.00005 0.00001 0.00005 0.00000 0.00000 43 3PZ -0.00002 0.00000 0.00002 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4S 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00005 0.00006 0.00000 -0.00001 -0.00002 73 7 H 1S -0.00089 -0.00056 0.00025 0.00242 0.00005 74 2S -0.00202 -0.00104 0.00006 0.00045 0.00001 75 8 H 1S 0.00086 -0.00087 0.00297 0.00080 0.00097 76 2S 0.00151 -0.00198 0.00060 0.00012 0.00021 77 9 H 1S -0.00096 0.00702 0.00001 0.00014 0.00014 78 2S -0.00273 0.00584 0.00000 0.00004 0.00005 16 17 18 19 20 16 2 S 1S 2.15361 17 2S -0.15761 2.35322 18 2PX 0.00000 0.00000 2.05806 19 2PY 0.00000 0.00000 0.00000 2.06285 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.09456 21 3S 0.00029 -0.12572 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.05632 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06021 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08725 25 4S 0.00222 -0.06912 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.00674 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.00722 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01359 29 5XX 0.00006 -0.00515 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00514 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00433 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00001 -0.00025 0.00000 -0.00005 37 2PX 0.00001 -0.00043 -0.00105 -0.00001 -0.00043 38 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 39 2PZ 0.00000 -0.00011 -0.00045 0.00000 -0.00005 40 3S -0.00003 0.00135 -0.00198 0.00002 -0.00037 41 3PX -0.00001 0.00013 -0.00173 -0.00003 -0.00145 42 3PY 0.00000 0.00002 -0.00007 -0.00029 0.00001 43 3PZ 0.00000 -0.00007 -0.00132 0.00001 -0.00001 44 4XX 0.00000 -0.00005 -0.00002 0.00000 -0.00006 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 48 4XZ 0.00000 -0.00004 -0.00008 0.00000 0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4S 0.00000 0.00000 0.00004 0.00001 0.00000 60 4PX 0.00000 0.00011 0.00034 0.00005 -0.00001 61 4PY 0.00000 -0.00002 0.00003 0.00000 0.00000 62 4PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 63 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00001 0.00038 0.00015 0.00010 0.00002 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00002 0.00004 0.00000 0.00037 73 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00001 0.00035 0.00011 0.00012 0.00000 75 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00003 0.00002 0.00036 -0.00001 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00002 0.00004 0.00008 0.00027 21 22 23 24 25 21 3S 1.16438 22 3PX 0.00000 0.62884 23 3PY 0.00000 0.00000 0.65858 24 3PZ 0.00000 0.00000 0.00000 0.89138 25 4S 0.41502 0.00000 0.00000 0.00000 0.32859 26 4PX 0.00000 0.13159 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.14255 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.29864 0.00000 29 5XX -0.00516 0.00000 0.00000 0.00000 -0.00679 30 5YY -0.00610 0.00000 0.00000 0.00000 -0.00534 31 5ZZ -0.01483 0.00000 0.00000 0.00000 0.00018 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 C 1S 0.00002 -0.00128 0.00001 -0.00023 0.00146 36 2S -0.00150 0.02278 -0.00015 0.00407 -0.01622 37 2PX 0.01076 0.04649 0.00037 0.02194 -0.00711 38 2PY 0.00020 0.00091 0.00111 -0.00002 0.00022 39 2PZ 0.00301 0.02298 -0.00006 0.00053 -0.00427 40 3S -0.01890 0.05257 -0.00076 0.00922 -0.05465 41 3PX 0.00046 0.02998 0.00067 0.03163 -0.02240 42 3PY -0.00015 0.00147 0.00767 -0.00014 -0.00021 43 3PZ 0.00051 0.02807 -0.00026 0.00013 -0.00874 44 4XX 0.00166 0.00034 0.00013 0.00346 0.00057 45 4YY -0.00039 -0.00078 0.00000 -0.00007 -0.00077 46 4ZZ 0.00001 0.00050 -0.00002 -0.00060 0.00078 47 4XY -0.00004 0.00012 0.00101 -0.00004 -0.00003 48 4XZ 0.00097 0.00244 -0.00002 -0.00017 0.00005 49 4YZ -0.00001 0.00001 0.00015 0.00000 -0.00001 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 52 2PX 0.00000 0.00001 0.00000 0.00000 0.00002 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00028 -0.00006 0.00001 0.00052 56 3PX -0.00026 -0.00199 -0.00025 0.00002 -0.00015 57 3PY 0.00002 -0.00016 -0.00001 0.00001 0.00083 58 3PZ -0.00001 -0.00002 0.00000 0.00003 0.00001 59 4S 0.00040 -0.00172 -0.00064 0.00012 0.00164 60 4PX -0.00204 -0.01510 -0.00256 0.00027 0.00183 61 4PY 0.00050 -0.00098 0.00021 0.00013 0.00244 62 4PZ -0.00016 -0.00021 0.00004 0.00075 0.00003 63 5XX 0.00000 0.00008 0.00001 0.00000 -0.00020 64 5YY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 5ZZ 0.00000 -0.00001 0.00000 0.00000 0.00008 66 5XY 0.00000 0.00000 0.00000 0.00000 -0.00002 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S -0.00046 -0.00066 -0.00029 -0.00011 -0.00338 70 2S -0.00518 -0.00555 -0.00358 -0.00085 -0.01007 71 6 H 1S -0.00016 -0.00033 0.00001 -0.00110 0.00130 72 2S 0.00034 -0.00140 0.00004 -0.01632 0.01136 73 7 H 1S -0.00040 -0.00034 -0.00049 0.00000 -0.00335 74 2S -0.00471 -0.00413 -0.00436 0.00000 -0.00963 75 8 H 1S -0.00014 -0.00003 -0.00124 0.00002 0.00094 76 2S -0.00033 -0.00076 -0.01526 0.00031 0.00785 77 9 H 1S -0.00013 -0.00013 -0.00035 -0.00076 0.00073 78 2S 0.00023 -0.00157 -0.00288 -0.01206 0.00799 26 27 28 29 30 26 4PX 0.09108 27 4PY 0.00000 0.09251 28 4PZ 0.00000 0.00000 0.26713 29 5XX 0.00000 0.00000 0.00000 0.00684 30 5YY 0.00000 0.00000 0.00000 -0.00132 0.00846 31 5ZZ 0.00000 0.00000 0.00000 0.00009 -0.00036 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 C 1S -0.00039 0.00003 0.00017 -0.00007 0.00000 36 2S 0.00651 -0.00037 -0.00117 0.00255 -0.00026 37 2PX 0.00673 -0.00019 0.00681 0.00333 -0.00081 38 2PY 0.00022 0.00124 -0.00004 0.00007 0.00002 39 2PZ 0.00554 -0.00007 -0.00284 0.00315 -0.00015 40 3S 0.01882 -0.00108 -0.00014 0.00690 -0.00197 41 3PX 0.00254 -0.00001 0.01453 0.00370 -0.00328 42 3PY 0.00056 0.00648 -0.00020 0.00011 -0.00003 43 3PZ 0.00971 -0.00028 0.00170 0.00379 -0.00076 44 4XX -0.00072 0.00011 0.00284 0.00013 -0.00002 45 4YY -0.00077 0.00001 0.00003 -0.00002 0.00002 46 4ZZ 0.00103 -0.00007 -0.00147 -0.00004 -0.00001 47 4XY 0.00002 0.00051 -0.00002 0.00000 0.00000 48 4XZ 0.00024 -0.00001 0.00029 0.00021 -0.00002 49 4YZ 0.00000 0.00005 0.00000 0.00000 0.00000 50 4 Cl 1S -0.00001 0.00000 0.00000 0.00000 0.00000 51 2S 0.00018 0.00006 -0.00001 0.00000 0.00000 52 2PX 0.00033 0.00006 -0.00001 0.00000 0.00000 53 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 55 3S -0.00213 -0.00072 0.00019 -0.00001 0.00000 56 3PX -0.01188 -0.00227 0.00030 0.00002 0.00000 57 3PY -0.00103 0.00007 0.00013 0.00000 0.00000 58 3PZ -0.00011 0.00008 0.00059 0.00000 0.00000 59 4S -0.00298 -0.00143 0.00036 -0.00020 0.00001 60 4PX -0.02218 -0.00543 0.00078 -0.00019 0.00000 61 4PY -0.00180 0.00047 0.00032 -0.00002 -0.00003 62 4PZ -0.00028 0.00015 0.00239 -0.00002 0.00000 63 5XX 0.00020 0.00007 0.00000 0.00000 0.00000 64 5YY -0.00021 -0.00002 0.00001 0.00000 0.00000 65 5ZZ -0.00009 -0.00003 0.00000 0.00000 0.00000 66 5XY -0.00003 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00001 0.00000 0.00003 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S -0.00164 -0.00055 -0.00063 0.00000 0.00003 70 2S -0.00249 -0.00266 -0.00146 -0.00044 0.00075 71 6 H 1S -0.00047 0.00014 -0.00736 -0.00002 0.00000 72 2S 0.00336 0.00053 -0.03090 -0.00053 -0.00011 73 7 H 1S -0.00022 -0.00136 0.00000 0.00005 -0.00003 74 2S -0.00195 -0.00220 0.00000 0.00090 -0.00079 75 8 H 1S -0.00028 -0.00731 0.00021 0.00000 0.00007 76 2S -0.00163 -0.02449 0.00087 -0.00027 0.00015 77 9 H 1S -0.00105 -0.00070 -0.00563 0.00000 -0.00002 78 2S -0.00364 0.00142 -0.02469 0.00005 -0.00060 31 32 33 34 35 31 5ZZ 0.00286 32 5XY 0.00000 0.00307 33 5XZ 0.00000 0.00000 0.00455 34 5YZ 0.00000 0.00000 0.00000 0.00275 35 3 C 1S 0.00000 0.00000 -0.00006 0.00000 2.05218 36 2S -0.00001 0.00001 0.00177 0.00001 -0.01310 37 2PX 0.00039 -0.00006 0.00430 0.00001 0.00000 38 2PY 0.00002 0.00120 0.00007 0.00020 0.00000 39 2PZ -0.00018 0.00003 0.00015 0.00000 0.00000 40 3S -0.00041 0.00000 0.00194 0.00001 -0.03734 41 3PX 0.00104 -0.00001 0.00163 0.00001 0.00000 42 3PY 0.00002 0.00139 0.00004 0.00030 0.00000 43 3PZ -0.00079 0.00000 -0.00011 0.00000 0.00000 44 4XX 0.00001 0.00000 0.00015 -0.00001 -0.00131 45 4YY -0.00001 0.00000 -0.00004 0.00000 -0.00147 46 4ZZ 0.00001 -0.00001 0.00001 0.00000 -0.00146 47 4XY 0.00000 -0.00006 0.00001 0.00002 0.00000 48 4XZ -0.00001 0.00000 0.00008 0.00000 0.00000 49 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00003 56 3PX 0.00000 0.00002 0.00000 0.00000 -0.00034 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00018 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 59 4S 0.00005 -0.00003 0.00000 0.00000 0.00101 60 4PX -0.00010 0.00008 -0.00004 0.00000 -0.00014 61 4PY 0.00004 -0.00001 0.00000 0.00000 0.00003 62 4PZ 0.00000 0.00000 0.00004 0.00000 0.00006 63 5XX 0.00000 0.00000 0.00000 0.00000 -0.00001 64 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5XY 0.00000 0.00000 0.00000 0.00000 -0.00002 67 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S -0.00001 0.00009 -0.00002 0.00001 -0.00190 70 2S -0.00025 0.00046 -0.00019 0.00001 -0.00091 71 6 H 1S 0.00005 0.00000 0.00004 0.00000 -0.00191 72 2S 0.00053 0.00003 -0.00003 -0.00001 -0.00083 73 7 H 1S 0.00000 0.00009 0.00000 0.00000 0.00000 74 2S -0.00006 0.00033 0.00000 0.00000 0.00000 75 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 76 2S 0.00008 0.00006 0.00000 -0.00002 0.00001 77 9 H 1S 0.00002 0.00000 0.00001 0.00005 0.00000 78 2S 0.00029 -0.00007 0.00008 0.00023 0.00000 36 37 38 39 40 36 2S 0.31655 37 2PX 0.00000 0.34063 38 2PY 0.00000 0.00000 0.40377 39 2PZ 0.00000 0.00000 0.00000 0.40853 40 3S 0.27509 0.00000 0.00000 0.00000 0.39642 41 3PX 0.00000 0.10495 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.11399 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.11375 0.00000 44 4XX -0.00314 0.00000 0.00000 0.00000 -0.00087 45 4YY 0.00055 0.00000 0.00000 0.00000 0.00055 46 4ZZ 0.00052 0.00000 0.00000 0.00000 0.00055 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 51 2S 0.00003 -0.00012 -0.00008 -0.00005 0.00119 52 2PX -0.00008 -0.00031 -0.00025 -0.00014 -0.00075 53 2PY -0.00004 -0.00023 -0.00013 -0.00007 -0.00042 54 2PZ -0.00002 -0.00011 -0.00006 -0.00002 -0.00020 55 3S -0.00202 0.00316 0.00239 0.00138 -0.01489 56 3PX 0.00791 0.01556 0.01462 0.00807 0.02043 57 3PY 0.00416 0.01353 0.00541 0.00421 0.01116 58 3PZ 0.00156 0.00660 0.00376 -0.00035 0.00577 59 4S -0.01169 -0.00493 -0.00383 -0.00167 -0.03733 60 4PX 0.00231 0.00442 0.00514 0.00369 0.00556 61 4PY 0.00040 0.00487 -0.00099 0.00144 0.00327 62 4PZ -0.00049 0.00282 0.00107 -0.00430 0.00267 63 5XX 0.00062 -0.00009 0.00144 0.00066 0.00259 64 5YY 0.00014 0.00076 -0.00032 0.00025 0.00044 65 5ZZ -0.00006 -0.00001 0.00006 -0.00006 -0.00049 66 5XY 0.00093 0.00124 0.00043 0.00081 0.00122 67 5XZ 0.00042 0.00057 0.00080 -0.00002 0.00050 68 5YZ 0.00025 0.00073 0.00011 -0.00001 0.00027 69 5 H 1S 0.03161 0.01049 0.08957 0.00074 0.03830 70 2S 0.01411 0.00554 0.04731 0.00039 0.00992 71 6 H 1S 0.03205 0.00050 0.00816 0.09118 0.03837 72 2S 0.01376 0.00015 0.00430 0.05036 0.00521 73 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 74 2S 0.00003 0.00011 0.00004 0.00001 0.00078 75 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00025 76 2S -0.00019 -0.00012 -0.00025 -0.00007 -0.00216 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 78 2S -0.00001 -0.00033 0.00004 0.00008 -0.00103 41 42 43 44 45 41 3PX 0.10667 42 3PY 0.00000 0.10381 43 3PZ 0.00000 0.00000 0.10326 44 4XX 0.00000 0.00000 0.00000 0.00221 45 4YY 0.00000 0.00000 0.00000 -0.00017 0.00189 46 4ZZ 0.00000 0.00000 0.00000 -0.00028 -0.00030 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S -0.00002 -0.00001 0.00000 0.00000 0.00000 51 2S 0.00054 0.00027 0.00016 -0.00001 0.00000 52 2PX -0.00038 -0.00086 -0.00041 0.00001 -0.00001 53 2PY -0.00092 -0.00006 -0.00024 -0.00003 0.00001 54 2PZ -0.00043 -0.00029 0.00002 -0.00001 0.00000 55 3S -0.00260 -0.00156 -0.00089 0.00068 0.00007 56 3PX 0.00645 0.01948 0.00953 -0.00070 0.00125 57 3PY 0.02185 -0.00030 0.00565 0.00219 -0.00074 58 3PZ 0.01005 0.00677 -0.00104 0.00109 0.00035 59 4S -0.01437 -0.01076 -0.00550 0.00046 0.00011 60 4PX -0.00018 0.00749 0.00380 -0.00124 0.00211 61 4PY 0.01063 -0.00314 0.00217 0.00268 -0.00175 62 4PZ 0.00506 0.00332 -0.00257 0.00140 0.00059 63 5XX -0.00020 0.00244 0.00116 0.00001 -0.00002 64 5YY 0.00155 -0.00078 0.00042 0.00002 0.00001 65 5ZZ 0.00013 0.00010 -0.00051 -0.00001 -0.00001 66 5XY 0.00041 0.00003 0.00050 0.00004 0.00001 67 5XZ 0.00019 0.00047 0.00008 0.00001 -0.00001 68 5YZ 0.00045 0.00001 0.00003 0.00001 0.00000 69 5 H 1S 0.00639 0.05780 0.00044 -0.00110 0.00634 70 2S 0.00492 0.04690 0.00026 -0.00245 0.00538 71 6 H 1S 0.00023 0.00514 0.05731 -0.00114 -0.00104 72 2S -0.00016 0.00366 0.04679 -0.00340 -0.00249 73 7 H 1S 0.00008 0.00000 0.00001 0.00000 0.00000 74 2S 0.00123 0.00021 0.00014 0.00000 0.00000 75 8 H 1S -0.00001 -0.00022 -0.00013 0.00000 0.00000 76 2S 0.00009 -0.00157 -0.00078 0.00002 0.00004 77 9 H 1S -0.00035 0.00004 -0.00008 0.00000 0.00000 78 2S -0.00246 0.00051 -0.00017 -0.00008 0.00000 46 47 48 49 50 46 4ZZ 0.00203 47 4XY 0.00000 0.00134 48 4XZ 0.00000 0.00000 0.00123 49 4YZ 0.00000 0.00000 0.00000 0.00062 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16079 51 2S 0.00000 -0.00003 -0.00001 -0.00001 -0.16517 52 2PX 0.00000 -0.00003 -0.00002 -0.00002 0.00000 53 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 54 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 55 3S -0.00017 0.00084 0.00038 0.00022 0.00055 56 3PX -0.00021 0.00128 0.00076 0.00089 0.00000 57 3PY 0.00011 0.00030 0.00096 0.00007 0.00000 58 3PZ -0.00020 0.00091 -0.00001 0.00000 0.00000 59 4S -0.00023 0.00011 0.00005 0.00001 0.00236 60 4PX -0.00043 0.00017 0.00012 0.00028 0.00000 61 4PY 0.00044 -0.00001 0.00032 0.00000 0.00000 62 4PZ -0.00101 0.00030 0.00030 0.00010 0.00000 63 5XX 0.00000 0.00006 0.00001 0.00005 0.00006 64 5YY -0.00002 -0.00001 0.00003 0.00000 0.00006 65 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 66 5XY -0.00002 0.00007 0.00006 0.00004 0.00000 67 5XZ 0.00000 0.00008 0.00001 0.00000 0.00000 68 5YZ 0.00000 0.00003 0.00001 0.00000 0.00000 69 5 H 1S -0.00102 0.00145 0.00000 0.00009 0.00000 70 2S -0.00243 0.00026 0.00000 0.00001 0.00000 71 6 H 1S 0.00672 0.00002 0.00007 0.00103 0.00000 72 2S 0.00637 0.00001 0.00001 0.00017 0.00000 73 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00002 -0.00003 -0.00001 0.00000 0.00000 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00004 0.00001 -0.00001 0.00000 0.00000 51 52 53 54 55 51 2S 2.39014 52 2PX 0.00000 2.09780 53 2PY 0.00000 0.00000 2.11030 54 2PZ 0.00000 0.00000 0.00000 2.12012 55 3S -0.15188 0.00000 0.00000 0.00000 1.22802 56 3PX 0.00000 -0.09228 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 -0.10277 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.11108 0.00000 59 4S -0.07478 0.00000 0.00000 0.00000 0.43934 60 4PX 0.00000 -0.01253 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 -0.01447 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 -0.01622 0.00000 63 5XX -0.00450 0.00000 0.00000 0.00000 -0.00768 64 5YY -0.00426 0.00000 0.00000 0.00000 -0.01001 65 5ZZ -0.00396 0.00000 0.00000 0.00000 -0.01317 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 70 2S 0.00010 -0.00002 0.00033 0.00000 -0.00127 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 72 2S 0.00015 0.00010 0.00000 0.00028 -0.00204 73 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00002 0.00000 0.00000 0.00016 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 56 57 58 59 60 56 3PX 0.87155 57 3PY 0.00000 0.95215 58 3PZ 0.00000 0.00000 1.01736 59 4S 0.00000 0.00000 0.00000 0.27359 60 4PX 0.25318 0.00000 0.00000 0.00000 0.20719 61 4PY 0.00000 0.29804 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.33760 0.00000 0.00000 63 5XX 0.00000 0.00000 0.00000 -0.00586 0.00000 64 5YY 0.00000 0.00000 0.00000 -0.00365 0.00000 65 5ZZ 0.00000 0.00000 0.00000 -0.00270 0.00000 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S -0.00001 -0.00087 -0.00001 -0.00034 0.00065 70 2S 0.00070 -0.01318 0.00003 0.00165 0.00399 71 6 H 1S -0.00030 -0.00001 -0.00073 -0.00071 -0.00205 72 2S -0.00393 0.00014 -0.01106 -0.00032 -0.00613 73 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 -0.00001 -0.00006 75 8 H 1S 0.00000 0.00000 0.00000 0.00015 0.00046 76 2S 0.00149 0.00017 0.00000 0.00132 0.00695 77 9 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00003 78 2S -0.00003 0.00001 -0.00002 -0.00016 -0.00049 61 62 63 64 65 61 4PY 0.25292 62 4PZ 0.00000 0.29572 63 5XX 0.00000 0.00000 0.00285 64 5YY 0.00000 0.00000 0.00013 0.00181 65 5ZZ 0.00000 0.00000 0.00004 0.00016 0.00148 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S -0.00803 0.00009 -0.00001 0.00004 0.00000 70 2S -0.02777 0.00084 -0.00031 0.00042 -0.00006 71 6 H 1S 0.00031 -0.00687 0.00000 -0.00001 0.00003 72 2S 0.00164 -0.02421 -0.00019 -0.00024 0.00038 73 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00001 0.00000 0.00000 0.00000 0.00000 75 8 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 76 2S 0.00036 0.00001 -0.00001 0.00001 0.00000 77 9 H 1S 0.00001 -0.00001 0.00000 0.00000 0.00000 78 2S 0.00016 -0.00017 0.00000 0.00000 0.00000 66 67 68 69 70 66 5XY 0.00284 67 5XZ 0.00000 0.00167 68 5YZ 0.00000 0.00000 0.00103 69 5 H 1S 0.00001 0.00000 0.00000 0.21146 70 2S -0.00005 -0.00004 -0.00001 0.09326 0.11253 71 6 H 1S -0.00001 0.00003 0.00001 -0.00043 -0.00565 72 2S -0.00009 0.00005 0.00000 -0.00564 -0.01437 73 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 75 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00001 0.00000 0.00000 0.00000 0.00004 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00001 71 72 73 74 75 71 6 H 1S 0.21229 72 2S 0.09887 0.13499 73 7 H 1S 0.00000 0.00000 0.20914 74 2S 0.00000 0.00000 0.09585 0.11148 75 8 H 1S 0.00000 -0.00006 -0.00038 -0.00529 0.20891 76 2S -0.00003 -0.00087 -0.00497 -0.01264 0.09449 77 9 H 1S 0.00000 0.00054 -0.00039 -0.00519 -0.00047 78 2S 0.00045 0.00536 -0.00548 -0.01324 -0.00680 76 77 78 76 2S 0.12053 77 9 H 1S -0.00641 0.21052 78 2S -0.01933 0.10227 0.13591 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67767 3 2PX 0.73107 4 2PY 0.63165 5 2PZ 0.73095 6 3S 0.71015 7 3PX 0.38195 8 3PY 0.32966 9 3PZ 0.37586 10 4XX 0.00597 11 4YY 0.00166 12 4ZZ 0.00845 13 4XY 0.00681 14 4XZ 0.00514 15 4YZ 0.00476 16 2 S 1S 1.99863 17 2S 1.98832 18 2PX 1.98813 19 2PY 1.98862 20 2PZ 1.99117 21 3S 1.41448 22 3PX 0.89401 23 3PY 0.93423 24 3PZ 1.16743 25 4S 0.47385 26 4PX 0.21571 27 4PY 0.24425 28 4PZ 0.51556 29 5XX 0.00686 30 5YY 0.00824 31 5ZZ -0.01923 32 5XY 0.01114 33 5XZ 0.01501 34 5YZ 0.00865 35 3 C 1S 1.99203 36 2S 0.68921 37 2PX 0.59871 38 2PY 0.69947 39 2PZ 0.70596 40 3S 0.72943 41 3PX 0.30816 42 3PY 0.36682 43 3PZ 0.36355 44 4XX 0.00338 45 4YY 0.00876 46 4ZZ 0.00892 47 4XY 0.00891 48 4XZ 0.00818 49 4YZ 0.00377 50 4 Cl 1S 1.99865 51 2S 1.98795 52 2PX 1.99023 53 2PY 1.99122 54 2PZ 1.99196 55 3S 1.46608 56 3PX 1.11811 57 3PY 1.20184 58 3PZ 1.26788 59 4S 0.53690 60 4PX 0.43704 61 4PY 0.52370 62 4PZ 0.59904 63 5XX -0.00665 64 5YY -0.01326 65 5ZZ -0.01866 66 5XY 0.00842 67 5XZ 0.00484 68 5YZ 0.00295 69 5 H 1S 0.52177 70 2S 0.25210 71 6 H 1S 0.52302 72 2S 0.25953 73 7 H 1S 0.52035 74 2S 0.28817 75 8 H 1S 0.51954 76 2S 0.27494 77 9 H 1S 0.52272 78 2S 0.29572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262311 0.255156 -0.024180 -0.004757 0.002764 -0.005852 2 S 0.255156 15.578220 0.269003 -0.062576 -0.038487 -0.040587 3 C -0.024180 0.269003 5.342157 0.186209 0.368431 0.360593 4 Cl -0.004757 -0.062576 0.186209 17.058549 -0.043246 -0.055927 5 H 0.002764 -0.038487 0.368431 -0.043246 0.510506 -0.026094 6 H -0.005852 -0.040587 0.360593 -0.055927 -0.026094 0.545015 7 H 0.373288 -0.032085 0.002687 -0.000057 -0.000058 0.000003 8 H 0.368962 -0.040808 -0.005673 0.010787 0.000038 -0.000960 9 H 0.365914 -0.042784 -0.003973 -0.000747 0.000015 0.006356 7 8 9 1 C 0.373288 0.368962 0.365914 2 S -0.032085 -0.040808 -0.042784 3 C 0.002687 -0.005673 -0.003973 4 Cl -0.000057 0.010787 -0.000747 5 H -0.000058 0.000038 0.000015 6 H 0.000003 -0.000960 0.006356 7 H 0.512318 -0.023277 -0.024304 8 H -0.023277 0.518418 -0.033007 9 H -0.024304 -0.033007 0.550967 Mulliken charges: 1 1 C -0.593606 2 S 0.154947 3 C -0.495255 4 Cl -0.088236 5 H 0.226131 6 H 0.217453 7 H 0.191484 8 H 0.205520 9 H 0.181562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015040 2 S 0.154947 3 C -0.051670 4 Cl -0.088236 Electronic spatial extent (au): = 584.9678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2925 Y= 0.2114 Z= 1.5154 Tot= 2.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6743 YY= -37.2222 ZZ= -39.0485 XY= 4.0722 XZ= -0.3655 YZ= -0.7647 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6927 YY= 1.7595 ZZ= -0.0668 XY= 4.0722 XZ= -0.3655 YZ= -0.7647 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9583 YYY= -1.0162 ZZZ= 4.4330 XYY= -3.9172 XXY= 6.2004 XXZ= -2.3996 XZZ= -1.8532 YZZ= 1.1368 YYZ= -0.5481 XYZ= 1.3007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -513.0215 YYYY= -165.1972 ZZZZ= -79.6980 XXXY= 6.6682 XXXZ= -2.0293 YYYX= 4.2593 YYYZ= -1.8800 ZZZX= 2.3675 ZZZY= -0.5689 XXYY= -115.0186 XXZZ= -100.9242 YYZZ= -42.7600 XXYZ= -2.2990 YYXZ= -0.4576 ZZXY= 1.3038 N-N= 2.083264485602D+02 E-N=-2.639596392463D+03 KE= 9.340725898942D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.536308 136.907095 2 O -88.891840 120.978579 3 O -10.277064 15.886832 4 O -10.221402 15.882698 5 O -9.452777 21.547810 6 O -7.953203 18.499516 7 O -7.216773 20.536752 8 O -7.206968 20.553539 9 O -7.206685 20.554860 10 O -5.918502 17.501629 11 O -5.914585 17.511487 12 O -5.907614 17.526222 13 O -0.861101 2.256399 14 O -0.789286 2.219839 15 O -0.702378 1.773024 16 O -0.608281 1.961156 17 O -0.480990 1.047983 18 O -0.453066 1.202294 19 O -0.441791 1.261582 20 O -0.419489 1.641208 21 O -0.395795 1.438579 22 O -0.341820 1.904877 23 O -0.301286 2.280768 24 O -0.297091 2.239553 25 O -0.242475 1.922013 26 V -0.002053 2.112478 27 V 0.041972 1.728555 28 V 0.074553 2.060642 29 V 0.087965 0.992292 30 V 0.111352 0.861568 31 V 0.140580 1.105460 32 V 0.150356 0.952639 33 V 0.160939 0.999391 34 V 0.341630 1.932570 35 V 0.363404 2.297467 36 V 0.376723 2.319374 37 V 0.378008 2.128132 38 V 0.414159 2.340647 39 V 0.419072 2.272867 40 V 0.460123 2.296221 41 V 0.482906 2.325738 42 V 0.507548 2.128246 43 V 0.517630 2.187899 44 V 0.555062 1.943551 45 V 0.580154 2.032985 46 V 0.641085 2.345166 47 V 0.694783 2.173716 48 V 0.793484 2.311617 49 V 0.816737 2.560809 50 V 0.840076 2.570697 51 V 0.861000 2.478293 52 V 0.864954 2.566359 53 V 0.866341 2.352544 54 V 0.885896 2.553705 55 V 0.892239 2.570087 56 V 0.902439 2.500960 57 V 0.920305 2.636340 58 V 0.956510 2.602641 59 V 0.968606 2.574839 60 V 1.008947 2.831423 61 V 1.042590 2.882377 62 V 1.089971 2.607889 63 V 1.247381 2.311365 64 V 1.377942 2.533440 65 V 1.662022 2.897031 66 V 1.682647 2.913804 67 V 1.728546 3.016396 68 V 1.748247 3.039146 69 V 2.074623 3.848686 70 V 2.109256 3.762471 71 V 2.186801 3.771121 72 V 2.211411 3.615597 73 V 2.235525 3.629799 74 V 2.240524 3.666423 75 V 3.883442 12.284757 76 V 4.126308 11.493881 77 V 4.184566 10.540481 78 V 4.297502 13.885409 Total kinetic energy from orbitals= 9.340725898942D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286498/Gau-16287.EIn" output file "/scratch/webmo-13362/286498/Gau-16287.EOu" message file "/scratch/webmo-13362/286498/Gau-16287.EMs" fchk file "/scratch/webmo-13362/286498/Gau-16287.EFC" mat. el file "/scratch/webmo-13362/286498/Gau-16287.EUF" Writing Wrt12E file "/scratch/webmo-13362/286498/Gau-16287.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3081 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H3CSCH2Cl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22137 2 C 1 s Val( 2s) 1.20000 -0.28129 3 C 1 s Ryd( 3s) 0.00092 1.16904 4 C 1 s Ryd( 4s) 0.00001 4.10824 5 C 1 px Val( 2p) 1.26364 -0.12726 6 C 1 px Ryd( 3p) 0.00152 0.65033 7 C 1 py Val( 2p) 1.09913 -0.14241 8 C 1 py Ryd( 3p) 0.00094 0.59711 9 C 1 pz Val( 2p) 1.26013 -0.12313 10 C 1 pz Ryd( 3p) 0.00046 0.60732 11 C 1 dxy Ryd( 3d) 0.00099 1.93062 12 C 1 dxz Ryd( 3d) 0.00093 1.89237 13 C 1 dyz Ryd( 3d) 0.00078 1.75604 14 C 1 dx2y2 Ryd( 3d) 0.00141 1.90469 15 C 1 dz2 Ryd( 3d) 0.00156 2.09555 16 S 2 s Cor( 1s) 2.00000 -88.28969 17 S 2 s Cor( 2s) 1.99999 -8.55473 18 S 2 s Val( 3s) 1.68629 -0.53448 19 S 2 s Ryd( 4s) 0.00684 0.50363 20 S 2 s Ryd( 5s) 0.00000 3.92903 21 S 2 px Cor( 2p) 1.99999 -5.91587 22 S 2 px Val( 3p) 1.11800 -0.17524 23 S 2 px Ryd( 4p) 0.00618 0.39116 24 S 2 py Cor( 2p) 1.99999 -5.91500 25 S 2 py Val( 3p) 1.19271 -0.17952 26 S 2 py Ryd( 4p) 0.00427 0.38876 27 S 2 pz Cor( 2p) 2.00000 -5.90972 28 S 2 pz Val( 3p) 1.69449 -0.22136 29 S 2 pz Ryd( 4p) 0.00542 0.38804 30 S 2 dxy Ryd( 3d) 0.00272 0.91659 31 S 2 dxz Ryd( 3d) 0.00439 0.97172 32 S 2 dyz Ryd( 3d) 0.00269 0.89731 33 S 2 dx2y2 Ryd( 3d) 0.00682 1.01830 34 S 2 dz2 Ryd( 3d) 0.00248 0.90352 35 C 3 s Cor( 1s) 1.99999 -10.27703 36 C 3 s Val( 2s) 1.20765 -0.34046 37 C 3 s Ryd( 3s) 0.00093 1.17565 38 C 3 s Ryd( 4s) 0.00002 4.03632 39 C 3 px Val( 2p) 1.02314 -0.18299 40 C 3 px Ryd( 3p) 0.00293 0.63667 41 C 3 py Val( 2p) 1.18359 -0.16266 42 C 3 py Ryd( 3p) 0.00211 0.68102 43 C 3 pz Val( 2p) 1.19183 -0.16167 44 C 3 pz Ryd( 3p) 0.00181 0.61970 45 C 3 dxy Ryd( 3d) 0.00159 1.81082 46 C 3 dxz Ryd( 3d) 0.00194 1.80522 47 C 3 dyz Ryd( 3d) 0.00085 1.73183 48 C 3 dx2y2 Ryd( 3d) 0.00212 1.91421 49 C 3 dz2 Ryd( 3d) 0.00198 2.03803 50 Cl 4 s Cor( 1s) 2.00000 -101.41581 51 Cl 4 s Cor( 2s) 2.00000 -9.57298 52 Cl 4 s Val( 3s) 1.87586 -0.72325 53 Cl 4 s Ryd( 4s) 0.00292 0.56302 54 Cl 4 s Ryd( 5s) 0.00000 4.24325 55 Cl 4 px Cor( 2p) 1.99999 -7.21223 56 Cl 4 px Val( 3p) 1.58326 -0.28186 57 Cl 4 px Ryd( 4p) 0.00296 0.50197 58 Cl 4 py Cor( 2p) 2.00000 -7.20995 59 Cl 4 py Val( 3p) 1.74450 -0.29095 60 Cl 4 py Ryd( 4p) 0.00239 0.48719 61 Cl 4 pz Cor( 2p) 2.00000 -7.20816 62 Cl 4 pz Val( 3p) 1.87365 -0.29860 63 Cl 4 pz Ryd( 4p) 0.00187 0.48594 64 Cl 4 dxy Ryd( 3d) 0.00287 1.03144 65 Cl 4 dxz Ryd( 3d) 0.00166 0.97370 66 Cl 4 dyz Ryd( 3d) 0.00103 0.94323 67 Cl 4 dx2y2 Ryd( 3d) 0.00122 0.94878 68 Cl 4 dz2 Ryd( 3d) 0.00097 0.92818 69 H 5 s Val( 1s) 0.72532 0.09211 70 H 5 s Ryd( 2s) 0.00160 0.58774 71 H 6 s Val( 1s) 0.74030 0.08418 72 H 6 s Ryd( 2s) 0.00306 0.59989 73 H 7 s Val( 1s) 0.73975 0.08792 74 H 7 s Ryd( 2s) 0.00063 0.62041 75 H 8 s Val( 1s) 0.74397 0.09529 76 H 8 s Ryd( 2s) 0.00229 0.64057 77 H 9 s Val( 1s) 0.75785 0.08213 78 H 9 s Ryd( 2s) 0.00193 0.63011 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.83242 1.99999 4.82289 0.00953 6.83242 S 2 0.26674 9.99996 5.69148 0.04181 15.73326 C 3 -0.62249 1.99999 4.60621 0.01629 6.62249 Cl 4 -0.09514 9.99998 7.07726 0.01789 17.09514 H 5 0.27308 0.00000 0.72532 0.00160 0.72692 H 6 0.25663 0.00000 0.74030 0.00306 0.74337 H 7 0.25962 0.00000 0.73975 0.00063 0.74038 H 8 0.25374 0.00000 0.74397 0.00229 0.74626 H 9 0.24022 0.00000 0.75785 0.00193 0.75978 ==================================================================== * Total * 0.00000 23.99994 25.90505 0.09502 50.00000 Natural Population --------------------------------------------------------- Core 23.99994 ( 99.9997% of 24) Valence 25.90505 ( 99.6348% of 26) Natural Minimal Basis 49.90498 ( 99.8100% of 50) Natural Rydberg Basis 0.09502 ( 0.1900% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.20)2p( 3.62)3d( 0.01) S 2 [core]3s( 1.69)3p( 4.01)4s( 0.01)3d( 0.02)4p( 0.02) C 3 [core]2s( 1.21)2p( 3.40)3p( 0.01)3d( 0.01) Cl 4 [core]3s( 1.88)3p( 5.20)3d( 0.01)4p( 0.01) H 5 1s( 0.73) H 6 1s( 0.74) H 7 1s( 0.74) H 8 1s( 0.74) H 9 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 49.75048 0.24952 12 8 0 5 1 0 2 2 1.88 49.76438 0.23562 12 8 0 5 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99994 (100.000% of 24) Valence Lewis 25.76444 ( 99.094% of 26) ================== ============================= Total Lewis 49.76438 ( 99.529% of 50) ----------------------------------------------------- Valence non-Lewis 0.19423 ( 0.388% of 50) Rydberg non-Lewis 0.04140 ( 0.083% of 50) ================== ============================= Total non-Lewis 0.23562 ( 0.471% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98483) LP ( 1) S 2 s( 68.74%)p 0.45( 31.25%)d 0.00( 0.02%) 0.0000 0.0000 0.8288 0.0211 0.0000 0.0000 0.1892 -0.0017 0.0000 -0.3128 -0.0022 0.0000 -0.4228 -0.0086 0.0019 0.0086 -0.0099 0.0019 0.0010 14. (1.88921) LP ( 2) S 2 s( 1.79%)p54.70( 98.16%)d 0.02( 0.04%) 0.0000 0.0000 0.1338 0.0062 0.0001 0.0000 0.4632 0.0186 0.0000 -0.4102 -0.0159 0.0000 0.7725 0.0382 0.0103 -0.0027 0.0015 -0.0018 0.0173 15. (1.99652) LP ( 1)Cl 4 s( 83.61%)p 0.20( 16.38%)d 0.00( 0.01%) 0.0000 0.0000 0.9143 0.0097 0.0002 0.0000 -0.1719 0.0100 0.0000 0.2461 -0.0060 0.0000 -0.2712 0.0029 0.0052 -0.0044 0.0039 -0.0002 0.0007 16. (1.98369) LP ( 2)Cl 4 s( 0.21%)p99.99( 99.77%)d 0.08( 0.02%) 0.0000 0.0000 0.0458 0.0021 0.0000 0.0000 0.1640 0.0039 0.0000 0.7038 0.0106 0.0000 0.6894 0.0108 0.0062 0.0074 -0.0011 0.0064 0.0060 17. (1.96844) LP ( 3)Cl 4 s( 2.22%)p43.98( 97.76%)d 0.01( 0.02%) 0.0000 0.0000 0.1491 -0.0007 0.0002 0.0000 -0.6950 -0.0095 0.0000 -0.4083 -0.0073 0.0000 0.5723 0.0084 0.0013 0.0012 -0.0073 -0.0103 0.0068 18. (1.99011) BD ( 1) C 1- S 2 ( 52.69%) 0.7259* C 1 s( 21.66%)p 3.61( 78.21%)d 0.01( 0.14%) 0.0000 0.4653 0.0086 0.0016 -0.2634 0.0147 -0.8184 0.0024 -0.2064 -0.0074 0.0172 0.0040 0.0147 -0.0248 -0.0155 ( 47.31%) 0.6878* S 2 s( 14.88%)p 5.67( 84.42%)d 0.05( 0.71%) 0.0000 0.0000 0.3830 -0.0454 -0.0003 0.0000 0.2536 -0.0437 0.0000 0.8494 -0.0462 0.0000 0.2330 0.0034 0.0262 0.0102 0.0412 -0.0607 -0.0300 19. (1.99016) BD ( 1) C 1- H 7 ( 62.96%) 0.7935* C 1 s( 25.34%)p 2.94( 74.56%)d 0.00( 0.09%) 0.0000 0.5034 -0.0064 -0.0003 0.7685 -0.0017 0.1317 0.0061 -0.3710 0.0032 0.0029 -0.0218 -0.0011 0.0202 -0.0056 ( 37.04%) 0.6086* H 7 s(100.00%) 1.0000 0.0005 20. (1.99592) BD ( 1) C 1- H 8 ( 63.21%) 0.7950* C 1 s( 26.64%)p 2.75( 73.28%)d 0.00( 0.08%) 0.0000 0.5161 -0.0006 -0.0004 -0.5781 0.0047 0.5549 0.0108 -0.3007 -0.0004 -0.0209 0.0131 -0.0119 0.0021 -0.0092 ( 36.79%) 0.6066* H 8 s(100.00%) 1.0000 0.0050 21. (1.99663) BD ( 1) C 1- H 9 ( 62.52%) 0.7907* C 1 s( 26.34%)p 2.79( 73.57%)d 0.00( 0.09%) 0.0000 0.5132 -0.0014 -0.0005 0.0666 0.0073 0.0547 0.0100 0.8533 0.0044 0.0011 0.0040 0.0015 0.0001 0.0290 ( 37.48%) 0.6122* H 9 s(100.00%) 1.0000 0.0045 22. (1.98910) BD ( 1) S 2- C 3 ( 44.40%) 0.6663* S 2 s( 15.03%)p 5.60( 84.18%)d 0.05( 0.79%) 0.0000 0.0000 0.3838 -0.0547 0.0002 0.0000 -0.8185 0.0594 0.0000 -0.0338 0.0336 0.0000 0.4072 -0.0160 -0.0054 -0.0638 0.0023 0.0598 -0.0140 ( 55.60%) 0.7457* C 3 s( 25.79%)p 2.87( 74.07%)d 0.01( 0.14%) 0.0000 0.5078 0.0024 0.0008 0.7321 -0.0012 0.1202 -0.0146 -0.4359 -0.0025 0.0064 -0.0280 -0.0026 0.0236 -0.0053 23. (1.99498) BD ( 1) C 3-Cl 4 ( 44.54%) 0.6674* C 3 s( 18.06%)p 4.53( 81.74%)d 0.01( 0.20%) 0.0000 0.4249 -0.0023 0.0032 -0.6158 -0.0127 0.5319 0.0020 -0.3939 -0.0027 -0.0316 0.0224 -0.0189 0.0063 -0.0115 ( 55.46%) 0.7447*Cl 4 s( 14.13%)p 6.04( 85.41%)d 0.03( 0.46%) 0.0000 0.0000 0.3730 -0.0461 -0.0005 0.0000 0.6748 -0.0382 0.0000 -0.5233 0.0320 0.0000 0.3492 -0.0213 -0.0485 0.0326 -0.0248 0.0135 -0.0200 24. (1.99016) BD ( 1) C 3- H 5 ( 64.05%) 0.8003* C 3 s( 27.60%)p 2.62( 72.30%)d 0.00( 0.10%) 0.0000 0.5254 -0.0032 -0.0011 -0.2789 -0.0030 -0.7994 -0.0004 -0.0778 0.0066 0.0142 0.0010 0.0072 -0.0217 -0.0150 ( 35.95%) 0.5996* H 5 s(100.00%) 1.0000 0.0043 25. (1.99468) BD ( 1) C 3- H 6 ( 63.69%) 0.7980* C 3 s( 28.52%)p 2.50( 71.39%)d 0.00( 0.09%) 0.0000 0.5340 0.0017 -0.0015 0.0680 -0.0063 0.2488 -0.0072 0.8045 0.0103 0.0024 0.0037 0.0152 -0.0015 0.0256 ( 36.31%) 0.6026* H 6 s(100.00%) 1.0000 0.0085 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00902) BD*( 1) C 1- S 2 ( 47.31%) 0.6878* C 1 s( 21.66%)p 3.61( 78.21%)d 0.01( 0.14%) 0.0000 0.4653 0.0086 0.0016 -0.2634 0.0147 -0.8184 0.0024 -0.2064 -0.0074 0.0172 0.0040 0.0147 -0.0248 -0.0155 ( 52.69%) -0.7259* S 2 s( 14.88%)p 5.67( 84.42%)d 0.05( 0.71%) 0.0000 0.0000 0.3830 -0.0454 -0.0003 0.0000 0.2536 -0.0437 0.0000 0.8494 -0.0462 0.0000 0.2330 0.0034 0.0262 0.0102 0.0412 -0.0607 -0.0300 27. (0.00415) BD*( 1) C 1- H 7 ( 37.04%) 0.6086* C 1 s( 25.34%)p 2.94( 74.56%)d 0.00( 0.09%) 0.0000 -0.5034 0.0064 0.0003 -0.7685 0.0017 -0.1317 -0.0061 0.3710 -0.0032 -0.0029 0.0218 0.0011 -0.0202 0.0056 ( 62.96%) -0.7935* H 7 s(100.00%) -1.0000 -0.0005 28. (0.01525) BD*( 1) C 1- H 8 ( 36.79%) 0.6066* C 1 s( 26.64%)p 2.75( 73.28%)d 0.00( 0.08%) 0.0000 -0.5161 0.0006 0.0004 0.5781 -0.0047 -0.5549 -0.0108 0.3007 0.0004 0.0209 -0.0131 0.0119 -0.0021 0.0092 ( 63.21%) -0.7950* H 8 s(100.00%) -1.0000 -0.0050 29. (0.01511) BD*( 1) C 1- H 9 ( 37.48%) 0.6122* C 1 s( 26.34%)p 2.79( 73.57%)d 0.00( 0.09%) 0.0000 -0.5132 0.0014 0.0005 -0.0666 -0.0073 -0.0547 -0.0100 -0.8533 -0.0044 -0.0011 -0.0040 -0.0015 -0.0001 -0.0290 ( 62.52%) -0.7907* H 9 s(100.00%) -1.0000 -0.0045 30. (0.03420) BD*( 1) S 2- C 3 ( 55.60%) 0.7457* S 2 s( 15.03%)p 5.60( 84.18%)d 0.05( 0.79%) 0.0000 0.0000 -0.3838 0.0547 -0.0002 0.0000 0.8185 -0.0594 0.0000 0.0338 -0.0336 0.0000 -0.4072 0.0160 0.0054 0.0638 -0.0023 -0.0598 0.0140 ( 44.40%) -0.6663* C 3 s( 25.79%)p 2.87( 74.07%)d 0.01( 0.14%) 0.0000 -0.5078 -0.0024 -0.0008 -0.7321 0.0012 -0.1202 0.0146 0.4359 0.0025 -0.0064 0.0280 0.0026 -0.0236 0.0053 31. (0.07626) BD*( 1) C 3-Cl 4 ( 55.46%) 0.7447* C 3 s( 18.06%)p 4.53( 81.74%)d 0.01( 0.20%) 0.0000 0.4249 -0.0023 0.0032 -0.6158 -0.0127 0.5319 0.0020 -0.3939 -0.0027 -0.0316 0.0224 -0.0189 0.0063 -0.0115 ( 44.54%) -0.6674*Cl 4 s( 14.13%)p 6.04( 85.41%)d 0.03( 0.46%) 0.0000 0.0000 0.3730 -0.0461 -0.0005 0.0000 0.6748 -0.0382 0.0000 -0.5233 0.0320 0.0000 0.3492 -0.0213 -0.0485 0.0326 -0.0248 0.0135 -0.0200 32. (0.01528) BD*( 1) C 3- H 5 ( 35.95%) 0.5996* C 3 s( 27.60%)p 2.62( 72.30%)d 0.00( 0.10%) 0.0000 -0.5254 0.0032 0.0011 0.2789 0.0030 0.7994 0.0004 0.0778 -0.0066 -0.0142 -0.0010 -0.0072 0.0217 0.0150 ( 64.05%) -0.8003* H 5 s(100.00%) -1.0000 -0.0043 33. (0.02497) BD*( 1) C 3- H 6 ( 36.31%) 0.6026* C 3 s( 28.52%)p 2.50( 71.39%)d 0.00( 0.09%) 0.0000 -0.5340 -0.0017 0.0015 -0.0680 0.0063 -0.2488 0.0072 -0.8045 -0.0103 -0.0024 -0.0037 -0.0152 0.0015 -0.0256 ( 63.69%) -0.7980* H 6 s(100.00%) -1.0000 -0.0085 34. (0.00232) RY ( 1) C 1 s( 31.59%)p 1.86( 58.71%)d 0.31( 9.70%) 0.0000 -0.0140 0.5617 -0.0155 0.0165 0.6358 0.0132 0.4155 -0.0048 -0.0990 -0.1294 0.0879 0.1811 -0.1932 0.0493 35. (0.00106) RY ( 2) C 1 s( 0.41%)p76.23( 31.44%)d99.99( 68.15%) 0.0000 -0.0005 0.0642 -0.0026 0.0104 -0.2570 -0.0064 0.2563 0.0166 -0.4269 -0.3208 -0.1995 -0.5208 -0.3502 -0.3806 36. (0.00047) RY ( 3) C 1 s( 1.33%)p65.99( 87.90%)d 8.08( 10.77%) 0.0000 -0.0030 0.0649 0.0954 -0.0006 -0.4857 -0.0102 0.5680 -0.0066 0.5659 -0.2100 0.0358 0.1857 -0.1275 0.1073 37. (0.00007) RY ( 4) C 1 s( 39.92%)p 1.04( 41.60%)d 0.46( 18.48%) 38. (0.00001) RY ( 5) C 1 s( 3.17%)p 4.84( 15.35%)d25.71( 81.48%) 39. (0.00001) RY ( 6) C 1 s( 18.75%)p 1.66( 31.13%)d 2.67( 50.12%) 40. (0.00000) RY ( 7) C 1 s( 4.86%)p 3.30( 16.04%)d16.29( 79.10%) 41. (0.00000) RY ( 8) C 1 s( 29.44%)p 0.18( 5.16%)d 2.22( 65.40%) 42. (0.00000) RY ( 9) C 1 s( 59.62%)p 0.02( 1.29%)d 0.66( 39.09%) 43. (0.00000) RY (10) C 1 s( 10.94%)p 1.08( 11.76%)d 7.07( 77.31%) 44. (0.00428) RY ( 1) S 2 s( 11.30%)p 5.25( 59.33%)d 2.60( 29.38%) 0.0000 0.0000 0.0106 0.3359 -0.0057 0.0000 -0.0078 -0.3331 0.0000 0.0037 0.1598 0.0000 0.0382 -0.6747 -0.1496 -0.0534 0.2724 -0.0433 0.4387 45. (0.00379) RY ( 2) S 2 s( 15.44%)p 2.00( 30.88%)d 3.48( 53.68%) 0.0000 0.0000 0.0121 0.3927 -0.0054 0.0000 -0.0293 0.3367 0.0000 0.0223 -0.3830 0.0000 0.0037 0.2177 -0.6844 0.0331 0.1310 -0.2017 0.0973 46. (0.00120) RY ( 3) S 2 s( 5.21%)p 1.51( 7.84%)d16.69( 86.95%) 0.0000 0.0000 0.0064 0.2279 -0.0116 0.0000 -0.0342 -0.2454 0.0000 -0.0048 0.0468 0.0000 0.0117 0.1212 0.0789 -0.4655 -0.5445 -0.5890 0.0569 47. (0.00076) RY ( 4) S 2 s( 3.77%)p 2.35( 8.85%)d23.19( 87.38%) 0.0000 0.0000 0.0083 0.1938 -0.0058 0.0000 -0.0835 -0.0975 0.0000 -0.0471 0.2073 0.0000 0.0211 0.1625 0.2423 0.5750 0.3416 -0.5827 -0.1681 48. (0.00045) RY ( 5) S 2 s( 36.46%)p 1.14( 41.66%)d 0.60( 21.87%) 0.0000 0.0000 0.0198 0.6031 0.0231 0.0000 0.0124 -0.1177 0.0000 0.0693 0.4877 0.0000 0.0163 0.3996 -0.0092 -0.0043 -0.0656 0.4617 -0.0335 49. (0.00021) RY ( 6) S 2 s( 1.40%)p60.69( 84.83%)d 9.85( 13.77%) 0.0000 0.0000 -0.0021 0.1070 -0.0502 0.0000 -0.0654 -0.6168 0.0000 -0.0453 -0.6175 0.0000 -0.0006 0.2831 0.1961 -0.0760 0.2579 0.1629 0.0223 50. (0.00005) RY ( 7) S 2 s( 6.69%)p 3.15( 21.07%)d10.81( 72.24%) 51. (0.00002) RY ( 8) S 2 s( 4.04%)p 3.23( 13.04%)d20.53( 82.92%) 52. (0.00000) RY ( 9) S 2 s( 17.96%)p 1.90( 34.14%)d 2.67( 47.89%) 53. (0.00000) RY (10) S 2 s( 97.29%)p 0.00( 0.34%)d 0.02( 2.37%) 54. (0.00354) RY ( 1) C 3 s( 0.37%)p99.99( 73.08%)d72.16( 26.55%) 0.0000 0.0020 0.0596 -0.0113 -0.0249 0.6901 0.0158 -0.3889 -0.0155 0.3197 0.2987 -0.2758 0.0222 -0.1562 0.2744 55. (0.00310) RY ( 2) C 3 s( 7.19%)p 9.34( 67.11%)d 3.58( 25.71%) 0.0000 -0.0102 0.2672 -0.0195 0.0064 -0.5879 -0.0007 -0.2031 -0.0173 0.5328 -0.0154 0.0130 -0.1222 -0.3342 0.3606 56. (0.00225) RY ( 3) C 3 s( 11.71%)p 5.25( 61.52%)d 2.29( 26.78%) 0.0000 -0.0071 0.3421 0.0021 -0.0082 -0.0976 -0.0058 -0.6758 0.0137 -0.3855 -0.3443 -0.2576 0.0776 -0.0710 -0.2679 57. (0.00121) RY ( 4) C 3 s( 32.43%)p 0.29( 9.45%)d 1.79( 58.12%) 0.0000 -0.0009 0.5686 0.0319 -0.0092 0.1281 -0.0221 0.0949 0.0001 0.2617 -0.2386 0.1052 0.1499 0.6882 0.1309 58. (0.00061) RY ( 5) C 3 s( 0.72%)p18.44( 13.19%)d99.99( 86.09%) 0.0000 0.0016 0.0804 0.0261 0.0318 0.2281 -0.0054 -0.2616 0.0064 0.1018 -0.0478 0.8174 -0.3300 -0.1342 -0.2521 59. (0.00021) RY ( 6) C 3 s( 3.04%)p10.98( 33.35%)d20.95( 63.61%) 0.0000 -0.0005 -0.0297 0.1717 0.0142 0.1679 0.0077 0.2480 0.0099 0.4934 -0.4594 -0.2082 0.1489 -0.2970 -0.5209 60. (0.00003) RY ( 7) C 3 s( 10.76%)p 2.60( 27.98%)d 5.69( 61.26%) 61. (0.00001) RY ( 8) C 3 s( 38.40%)p 0.27( 10.42%)d 1.33( 51.18%) 62. (0.00000) RY ( 9) C 3 s( 20.40%)p 0.04( 0.91%)d 3.86( 78.68%) 63. (0.00000) RY (10) C 3 s( 75.02%)p 0.05( 3.49%)d 0.29( 21.49%) 64. (0.00269) RY ( 1)Cl 4 s( 21.56%)p 2.36( 50.78%)d 1.28( 27.66%) 0.0000 0.0000 0.0125 0.4634 -0.0265 0.0000 0.0438 0.6721 0.0000 -0.0374 -0.1088 0.0000 0.0246 -0.2007 0.2348 0.0673 -0.1299 -0.3648 0.2589 65. (0.00197) RY ( 2)Cl 4 s( 0.05%)p99.99( 56.55%)d99.99( 43.41%) 0.0000 0.0000 0.0004 0.0215 -0.0016 0.0000 0.0014 0.2148 0.0000 -0.0046 0.5445 0.0000 -0.0005 0.4720 -0.2094 -0.3459 0.0307 -0.4222 -0.3022 66. (0.00139) RY ( 3)Cl 4 s( 12.74%)p 4.76( 60.61%)d 2.09( 26.66%) 0.0000 0.0000 0.0136 0.3558 -0.0242 0.0000 0.0484 0.0210 0.0000 -0.0373 -0.5220 0.0000 0.0240 0.5734 0.1972 -0.2219 0.3386 0.2082 -0.1431 67. (0.00004) RY ( 4)Cl 4 s( 15.39%)p 1.67( 25.75%)d 3.82( 58.86%) 68. (0.00002) RY ( 5)Cl 4 s( 0.36%)p48.98( 17.57%)d99.99( 82.08%) 69. (0.00002) RY ( 6)Cl 4 s( 9.16%)p 1.56( 14.29%)d 8.36( 76.55%) 70. (0.00000) RY ( 7)Cl 4 s( 7.99%)p 2.51( 20.09%)d 9.00( 71.92%) 71. (0.00000) RY ( 8)Cl 4 s( 95.61%)p 0.01( 1.22%)d 0.03( 3.16%) 72. (0.00000) RY ( 9)Cl 4 s( 4.27%)p 2.80( 11.97%)d19.63( 83.76%) 73. (0.00000) RY (10)Cl 4 s( 32.70%)p 1.28( 41.86%)d 0.78( 25.44%) 74. (0.00161) RY ( 1) H 5 s(100.00%) -0.0043 1.0000 75. (0.00312) RY ( 1) H 6 s(100.00%) -0.0085 1.0000 76. (0.00063) RY ( 1) H 7 s(100.00%) -0.0005 1.0000 77. (0.00231) RY ( 1) H 8 s(100.00%) -0.0050 1.0000 78. (0.00194) RY ( 1) H 9 s(100.00%) -0.0045 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 1) S 2 -- -- 142.3 298.9 -- -- -- -- 14. LP ( 2) S 2 -- -- 35.7 318.1 -- -- -- -- 16. LP ( 2)Cl 4 -- -- 45.4 74.8 -- -- -- -- 17. LP ( 3)Cl 4 -- -- 53.3 212.7 -- -- -- -- 22. BD ( 1) S 2- C 3 62.4 183.6 63.7 182.3 1.8 120.2 7.4 4.1 23. BD ( 1) C 3-Cl 4 112.6 141.9 115.0 140.1 3.0 -- -- -- 24. BD ( 1) C 3- H 5 94.0 251.8 94.9 250.9 1.2 -- -- -- 25. BD ( 1) C 3- H 6 15.9 74.8 17.0 76.1 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. LP ( 1) S 2 29. BD*( 1) C 1- H 9 0.97 0.93 0.027 13. LP ( 1) S 2 31. BD*( 1) C 3-Cl 4 0.53 0.57 0.015 13. LP ( 1) S 2 33. BD*( 1) C 3- H 6 1.26 0.93 0.031 14. LP ( 2) S 2 28. BD*( 1) C 1- H 8 3.87 0.69 0.046 14. LP ( 2) S 2 29. BD*( 1) C 1- H 9 3.16 0.68 0.041 14. LP ( 2) S 2 31. BD*( 1) C 3-Cl 4 12.98 0.32 0.058 14. LP ( 2) S 2 33. BD*( 1) C 3- H 6 2.45 0.69 0.037 14. LP ( 2) S 2 35. RY ( 2) C 1 0.57 1.68 0.028 14. LP ( 2) S 2 54. RY ( 1) C 3 0.81 1.10 0.027 15. LP ( 1)Cl 4 54. RY ( 1) C 3 0.62 1.54 0.027 16. LP ( 2)Cl 4 32. BD*( 1) C 3- H 5 2.06 0.75 0.035 16. LP ( 2)Cl 4 33. BD*( 1) C 3- H 6 2.45 0.75 0.038 16. LP ( 2)Cl 4 56. RY ( 3) C 3 0.73 1.31 0.028 17. LP ( 3)Cl 4 30. BD*( 1) S 2- C 3 5.46 0.47 0.045 17. LP ( 3)Cl 4 32. BD*( 1) C 3- H 5 0.99 0.76 0.024 17. LP ( 3)Cl 4 55. RY ( 2) C 3 0.67 1.26 0.026 18. BD ( 1) C 1- S 2 30. BD*( 1) S 2- C 3 0.61 0.68 0.018 18. BD ( 1) C 1- S 2 32. BD*( 1) C 3- H 5 1.31 0.97 0.032 18. BD ( 1) C 1- S 2 56. RY ( 3) C 3 0.68 1.53 0.029 19. BD ( 1) C 1- H 7 30. BD*( 1) S 2- C 3 1.64 0.66 0.029 19. BD ( 1) C 1- H 7 45. RY ( 2) S 2 0.69 1.11 0.025 21. BD ( 1) C 1- H 9 44. RY ( 1) S 2 0.57 0.99 0.021 22. BD ( 1) S 2- C 3 26. BD*( 1) C 1- S 2 0.51 0.71 0.017 22. BD ( 1) S 2- C 3 27. BD*( 1) C 1- H 7 1.07 1.00 0.029 22. BD ( 1) S 2- C 3 34. RY ( 1) C 1 1.26 1.59 0.040 22. BD ( 1) S 2- C 3 64. RY ( 1)Cl 4 0.62 1.14 0.024 24. BD ( 1) C 3- H 5 26. BD*( 1) C 1- S 2 1.46 0.69 0.028 24. BD ( 1) C 3- H 5 45. RY ( 2) S 2 0.70 1.14 0.025 24. BD ( 1) C 3- H 5 65. RY ( 2)Cl 4 0.59 1.16 0.023 25. BD ( 1) C 3- H 6 44. RY ( 1) S 2 0.56 1.02 0.021 25. BD ( 1) C 3- H 6 65. RY ( 2)Cl 4 0.56 1.16 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H5SCl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22137 2. CR ( 1) S 2 2.00000 -88.28969 3. CR ( 2) S 2 1.99999 -8.55473 4. CR ( 3) S 2 1.99999 -5.91587 5. CR ( 4) S 2 1.99999 -5.91500 6. CR ( 5) S 2 2.00000 -5.90972 7. CR ( 1) C 3 1.99999 -10.27703 8. CR ( 1)Cl 4 2.00000 -101.41581 9. CR ( 2)Cl 4 2.00000 -9.57298 10. CR ( 3)Cl 4 1.99999 -7.21223 11. CR ( 4)Cl 4 2.00000 -7.20995 12. CR ( 5)Cl 4 2.00000 -7.20816 13. LP ( 1) S 2 1.98483 -0.49216 33(v),29(v),31(v) 14. LP ( 2) S 2 1.88921 -0.24560 31(v),28(v),29(v),33(v) 54(v),35(v) 15. LP ( 1)Cl 4 1.99652 -0.68035 54(v) 16. LP ( 2)Cl 4 1.98369 -0.30760 33(v),32(v),56(v) 17. LP ( 3)Cl 4 1.96844 -0.31602 30(v),32(v),55(v) 18. BD ( 1) C 1- S 2 1.99011 -0.52377 32(v),56(v),30(g) 19. BD ( 1) C 1- H 7 1.99016 -0.50371 30(v),45(v) 20. BD ( 1) C 1- H 8 1.99592 -0.50136 21. BD ( 1) C 1- H 9 1.99663 -0.50414 44(v) 22. BD ( 1) S 2- C 3 1.98910 -0.55589 34(v),27(v),64(v),26(g) 23. BD ( 1) C 3-Cl 4 1.99498 -0.57285 24. BD ( 1) C 3- H 5 1.99016 -0.53404 26(v),45(v),65(v) 25. BD ( 1) C 3- H 6 1.99468 -0.53503 65(v),44(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- S 2 0.00902 0.15285 27. BD*( 1) C 1- H 7 0.00415 0.44062 28. BD*( 1) C 1- H 8 0.01525 0.44787 29. BD*( 1) C 1- H 9 0.01511 0.43721 30. BD*( 1) S 2- C 3 0.03420 0.15384 31. BD*( 1) C 3-Cl 4 0.07626 0.07689 32. BD*( 1) C 3- H 5 0.01528 0.44604 33. BD*( 1) C 3- H 6 0.02497 0.44044 34. RY ( 1) C 1 0.00232 1.03446 35. RY ( 2) C 1 0.00106 1.43887 36. RY ( 3) C 1 0.00047 0.76979 37. RY ( 4) C 1 0.00007 1.03983 38. RY ( 5) C 1 0.00001 1.76149 39. RY ( 6) C 1 0.00001 1.62178 40. RY ( 7) C 1 0.00000 1.60835 41. RY ( 8) C 1 0.00000 2.32966 42. RY ( 9) C 1 0.00000 2.95411 43. RY (10) C 1 0.00000 2.13658 44. RY ( 1) S 2 0.00428 0.48712 45. RY ( 2) S 2 0.00379 0.60545 46. RY ( 3) S 2 0.00120 0.82281 47. RY ( 4) S 2 0.00076 1.00267 48. RY ( 5) S 2 0.00045 0.56041 49. RY ( 6) S 2 0.00021 0.48660 50. RY ( 7) S 2 0.00005 0.83793 51. RY ( 8) S 2 0.00002 0.94836 52. RY ( 9) S 2 0.00000 0.67396 53. RY (10) S 2 0.00000 3.83794 54. RY ( 1) C 3 0.00354 0.85556 55. RY ( 2) C 3 0.00310 0.93918 56. RY ( 3) C 3 0.00225 1.00528 57. RY ( 4) C 3 0.00121 1.56252 58. RY ( 5) C 3 0.00061 1.74872 59. RY ( 6) C 3 0.00021 1.55771 60. RY ( 7) C 3 0.00003 1.62143 61. RY ( 8) C 3 0.00001 1.76888 62. RY ( 9) C 3 0.00000 2.21827 63. RY (10) C 3 0.00000 3.15284 64. RY ( 1)Cl 4 0.00269 0.58662 65. RY ( 2)Cl 4 0.00197 0.62943 66. RY ( 3)Cl 4 0.00139 0.54133 67. RY ( 4)Cl 4 0.00004 0.83196 68. RY ( 5)Cl 4 0.00002 0.92969 69. RY ( 6)Cl 4 0.00002 1.02673 70. RY ( 7)Cl 4 0.00000 0.93770 71. RY ( 8)Cl 4 0.00000 4.07496 72. RY ( 9)Cl 4 0.00000 0.89076 73. RY (10)Cl 4 0.00000 0.64251 74. RY ( 1) H 5 0.00161 0.58515 75. RY ( 1) H 6 0.00312 0.59484 76. RY ( 1) H 7 0.00063 0.62012 77. RY ( 1) H 8 0.00231 0.63761 78. RY ( 1) H 9 0.00194 0.62750 ------------------------------- Total Lewis 49.76438 ( 99.5288%) Valence non-Lewis 0.19423 ( 0.3885%) Rydberg non-Lewis 0.04140 ( 0.0828%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 4 3 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1395399 words of 99969549 available 6 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.23562, f(w)=0.89801 converged after 42 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.23562 0.01709 0.89801 0.92388 0.92388 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. S 1 2 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 4. Cl 0 0 1 3 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 89.77 2 3.89 S 2- C 3, ( C 3-Cl 4), ( S 2), Cl 4 3 1.47 ( S 2- C 3), C 3-Cl 4, S 2, (Cl 4) 4 (2) 0.83 S 2- C 3, ( C 3- H 6), ( S 2), H 6 5 0.80 C 1- S 2, ( C 1- H 8), ( S 2), H 8 6 0.79 C 1- S 2, ( C 1- H 9), ( S 2), H 9 7 0.47 ( C 1- S 2), S 2- C 3, ( C 3- H 5), C 1 8 0.46 ( C 1- S 2), S 2- C 3, ( C 3- H 5), H 5 9 0.45 C 3-Cl 4, ( C 3- H 6), (Cl 4), H 6 10 0.37 C 1- S 2, ( C 1- H 7), ( S 2- C 3), H 7 11 0.37 C 1- S 2, ( C 1- H 7), ( S 2- C 3), C 3 12 0.34 C 3-Cl 4, ( C 3- H 5), (Cl 4), H 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0047 1.0140 0.0000 0.0000 0.0000 0.0000 0.9926 0.9920 0.9921 c --- 0.9376 0.0000 0.0000 0.0000 0.0000 0.7353 0.7299 0.7438 i --- 0.0764 0.0000 0.0000 0.0000 0.0000 0.2573 0.2621 0.2484 2. S t 1.0140 1.9516 1.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9376 --- 0.8698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0764 --- 0.1646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0345 0.0037 0.9836 0.9873 0.9872 0.0000 0.0000 0.0000 c 0.0000 0.8698 --- 0.8563 0.7099 0.7170 0.0000 0.0000 0.0000 i 0.0000 0.1646 --- 0.1273 0.2774 0.2702 0.0000 0.0000 0.0000 4. Cl t 0.0000 0.0000 0.9836 3.0164 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8563 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1273 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9873 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7099 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2774 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9872 0.0000 0.0000 0.0128 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7170 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2702 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 c 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2573 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.0000 c 0.7299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 c 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9907 3.1465 0.8442 2. S 2.0484 1.8074 0.2410 3. C 3.9926 3.1531 0.8395 4. Cl 0.9836 0.8563 0.1273 5. H 0.9873 0.7099 0.2774 6. H 0.9872 0.7170 0.2702 7. H 0.9926 0.7353 0.2573 8. H 0.9920 0.7299 0.2621 9. H 0.9921 0.7438 0.2484 $NRTSTR STR ! Wgt = 89.77% LONE 2 2 4 3 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END $END Maximum scratch memory used by NBO was 1730386 words (13.20 MB) Maximum scratch memory used by G09NBO was 39373 words (0.30 MB) Read Unf file /scratch/webmo-13362/286498/Gau-16287.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H3CSCH2Cl NAtoms= 9 NBasis= 78 NBsUse= 78 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -937.606698961 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C2H5Cl1S1\ZDANOVSKAIA\24-Aug-2 018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\H3CSCH2Cl\\0,1\C\S,1,1.826894789\C,2,1.800972765,1,100.2908446\Cl ,3,1.831627944,2,115.6548545,1,69.70136082,0\H,3,1.089949101,2,107.271 5001,1,-171.5066107,0\H,3,1.090584376,2,111.5581245,1,-51.09600521,0\H ,1,1.092744806,2,106.6690822,3,-179.6366155,0\H,1,1.09275416,2,110.477 4,3,-61.13219585,0\H,1,1.09403323,2,111.2439581,3,61.54766395,0\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-937.606699\RMSD=3.539e-09\Dipole=-0. 1140497,-0.6869747,-0.3688191\Quadrupole=-1.30165,-0.9672851,2.2689351 ,-1.6596495,2.1347489,-0.1062535\PG=C01 [X(C2H5Cl1S1)]\\@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 7.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:23:48 2018.