Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385741/Gau-242893.inp" -scrdir="/scratch/webmo-1704971/385741/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 242894. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------- CH4O methanol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.42371 B2 0.96226 B3 1.08899 B4 1.09511 B5 1.09511 A1 108.96567 A2 106.62393 A3 111.92439 A4 111.92439 D1 180. D2 -61.49471 D3 61.49471 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.423705 3 1 0 0.910025 0.000000 1.736442 4 1 0 -1.043475 0.000000 -0.311548 5 1 0 0.484832 0.892753 -0.408895 6 1 0 0.484832 -0.892753 -0.408895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423705 0.000000 3 H 1.960453 0.962263 0.000000 4 H 1.088991 2.024832 2.830269 0.000000 5 H 1.095110 2.095350 2.362259 1.772627 0.000000 6 H 1.095110 2.095350 2.362259 1.772627 1.785506 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046456 0.666486 0.000000 2 8 0 -0.046456 -0.757219 0.000000 3 1 0 0.863569 -1.069956 -0.000000 4 1 0 -1.089931 0.978034 0.000000 5 1 0 0.438376 1.075381 0.892753 6 1 0 0.438376 1.075381 -0.892753 --------------------------------------------------------------------- Rotational constants (GHZ): 128.2559921 24.6805644 23.8338927 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2342961548 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 2.76D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -115.767614962 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12710 -10.21397 -1.02470 -0.68916 -0.51478 Alpha occ. eigenvalues -- -0.44583 -0.43259 -0.34493 -0.28408 Alpha virt. eigenvalues -- -0.00194 0.02090 0.04932 0.05217 0.12984 Alpha virt. eigenvalues -- 0.14609 0.15501 0.17224 0.19774 0.20300 Alpha virt. eigenvalues -- 0.21890 0.22250 0.29557 0.39433 0.41079 Alpha virt. eigenvalues -- 0.49347 0.52869 0.55998 0.56775 0.64067 Alpha virt. eigenvalues -- 0.67476 0.70553 0.82237 0.93377 0.94327 Alpha virt. eigenvalues -- 0.97890 1.08476 1.13196 1.20354 1.31944 Alpha virt. eigenvalues -- 1.39617 1.44277 1.46502 1.53824 1.70473 Alpha virt. eigenvalues -- 1.79587 1.84941 1.85491 2.02200 2.07938 Alpha virt. eigenvalues -- 2.13640 2.17876 2.20028 2.30847 2.38895 Alpha virt. eigenvalues -- 2.41037 2.56396 2.62790 2.66165 2.78758 Alpha virt. eigenvalues -- 2.96703 3.13900 3.25615 3.25710 3.33589 Alpha virt. eigenvalues -- 3.37354 3.78782 4.17527 4.21142 4.98242 Alpha virt. eigenvalues -- 5.34739 5.73142 6.86528 6.95581 6.99467 Alpha virt. eigenvalues -- 7.13056 7.29949 23.96294 49.90948 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12710 -10.21397 -1.02470 -0.68916 -0.51478 1 1 C 1S 0.00003 0.56305 -0.04008 -0.09974 -0.01684 2 2S -0.00011 0.46314 -0.06142 -0.15510 -0.02607 3 2PX -0.00002 0.00008 0.00257 -0.00988 0.08347 4 2PY 0.00006 -0.00087 -0.04709 0.02649 0.11508 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00029 0.01921 0.15720 0.41784 0.06575 7 3PX 0.00008 -0.00027 0.00464 -0.01666 0.12083 8 3PY -0.00129 0.00114 -0.06581 0.02713 0.15980 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00538 -0.00757 0.02478 0.24977 0.09123 11 4PX -0.00007 -0.00009 0.00383 -0.00270 0.07517 12 4PY -0.00264 0.00168 -0.00301 0.02090 0.07753 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00133 -0.00383 0.01706 0.01466 0.00737 15 5PX 0.00007 0.00005 0.00055 0.00023 0.00896 16 5PY 0.00124 -0.00007 -0.01012 0.00236 0.00550 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00001 0.00001 -0.00605 0.00097 0.01022 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00006 0.00006 -0.01006 0.00240 0.00923 22 6D-2 0.00002 0.00001 -0.00103 0.00181 -0.00284 23 7D 0 -0.00042 0.00056 -0.00524 -0.00370 0.00784 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00075 0.00091 -0.00791 0.00147 0.00939 27 7D-2 -0.00011 0.00016 -0.00288 0.00028 -0.01172 28 2 O 1S 0.55134 -0.00003 -0.11233 0.03232 0.02242 29 2S 0.46974 -0.00011 -0.17976 0.05223 0.03663 30 2PX 0.00102 -0.00001 0.03942 -0.05309 0.16315 31 2PY 0.00084 0.00018 0.02834 0.08508 -0.11493 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01364 0.00100 0.51881 -0.15793 -0.11090 34 3PX 0.00028 0.00001 0.05940 -0.07770 0.23314 35 3PY -0.00030 0.00006 0.05082 0.12413 -0.17128 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.01015 -0.00107 0.38120 -0.12915 -0.15229 38 4PX 0.00050 0.00027 0.02010 -0.03930 0.15208 39 4PY -0.00323 -0.00134 0.03969 0.07547 -0.11455 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00361 0.00447 -0.02263 -0.01390 -0.01265 42 5PX 0.00003 0.00019 0.00075 0.00081 0.00305 43 5PY 0.00019 0.00179 -0.00684 -0.00115 0.00227 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00020 -0.00013 -0.00385 0.00031 -0.00133 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00013 -0.00028 0.00012 -0.00506 0.00746 49 6D-2 -0.00004 0.00002 -0.00139 0.00201 -0.00135 50 7D 0 0.00026 0.00055 -0.00985 -0.00132 0.00112 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00099 0.00120 -0.00719 -0.01121 0.01858 54 7D-2 -0.00029 -0.00007 0.00082 0.00309 0.00615 55 3 H 1S -0.00013 -0.00020 0.09400 -0.08137 0.13096 56 2S -0.00082 -0.00018 0.07811 -0.08708 0.17895 57 3S -0.00050 -0.00028 0.00006 -0.01683 0.06096 58 4PX 0.00111 0.00003 -0.02366 0.01678 -0.02099 59 4PY -0.00026 0.00014 0.01070 -0.00054 0.00480 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00006 0.00021 0.01452 0.08913 -0.01327 62 2S -0.00055 -0.00370 0.02218 0.10468 -0.02006 63 3S -0.00029 0.00281 0.00180 0.00718 -0.00212 64 4PX -0.00001 -0.00205 0.00390 0.01519 0.00166 65 4PY 0.00005 0.00052 -0.00234 -0.00265 0.00486 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S 0.00008 0.00024 0.01443 0.08272 0.07610 68 2S -0.00053 -0.00361 0.02231 0.10339 0.09465 69 3S -0.00033 0.00270 -0.00069 0.00275 0.01732 70 4PX 0.00003 0.00094 -0.00180 -0.00813 -0.00084 71 4PY 0.00018 0.00069 -0.00252 -0.00487 0.00082 72 4PZ 0.00002 0.00169 -0.00344 -0.01349 -0.01071 73 6 H 1S 0.00008 0.00024 0.01443 0.08272 0.07610 74 2S -0.00053 -0.00361 0.02231 0.10339 0.09465 75 3S -0.00033 0.00270 -0.00069 0.00275 0.01732 76 4PX 0.00003 0.00094 -0.00180 -0.00813 -0.00084 77 4PY 0.00018 0.00069 -0.00252 -0.00487 0.00082 78 4PZ -0.00002 -0.00169 0.00344 0.01349 0.01071 6 7 8 9 10 O O O O V Eigenvalues -- -0.44583 -0.43259 -0.34493 -0.28408 -0.00194 1 1 C 1S 0.00000 -0.00127 -0.00681 0.00000 0.02047 2 2S 0.00000 -0.00247 -0.01116 0.00000 0.03461 3 2PX 0.00000 0.15369 -0.12553 0.00000 -0.01494 4 2PY 0.00000 -0.10969 -0.06258 0.00000 -0.06159 5 2PZ 0.19326 0.00000 0.00000 -0.08906 0.00000 6 3S 0.00000 0.01063 0.03556 0.00000 -0.13979 7 3PX 0.00000 0.20805 -0.16620 0.00000 -0.03242 8 3PY 0.00000 -0.15855 -0.09516 0.00000 -0.09078 9 3PZ 0.27165 0.00000 0.00000 -0.10922 0.00000 10 4S 0.00000 -0.01456 0.01443 0.00000 0.08841 11 4PX 0.00000 0.14927 -0.10507 0.00000 -0.02107 12 4PY 0.00000 -0.09554 -0.05880 0.00000 -0.35689 13 4PZ 0.16587 0.00000 0.00000 -0.08867 0.00000 14 5S 0.00000 -0.00949 -0.00168 0.00000 1.97610 15 5PX 0.00000 0.01858 -0.01057 0.00000 0.37992 16 5PY 0.00000 -0.00219 -0.00403 0.00000 -0.50079 17 5PZ 0.01292 0.00000 0.00000 -0.01760 0.00000 18 6D 0 0.00000 0.00090 -0.01012 0.00000 0.00161 19 6D+1 0.00939 0.00000 0.00000 -0.00715 0.00000 20 6D-1 0.00237 0.00000 0.00000 -0.01656 0.00000 21 6D+2 0.00000 -0.01466 0.00119 0.00000 0.00620 22 6D-2 0.00000 0.00199 -0.01184 0.00000 0.00214 23 7D 0 0.00000 -0.00889 -0.00482 0.00000 -0.01376 24 7D+1 0.00972 0.00000 0.00000 0.00285 0.00000 25 7D-1 -0.00377 0.00000 0.00000 -0.03345 0.00000 26 7D+2 0.00000 -0.01003 -0.00405 0.00000 0.00103 27 7D-2 0.00000 -0.00647 -0.02795 0.00000 -0.00228 28 2 O 1S 0.00000 0.01584 0.03200 0.00000 0.02493 29 2S 0.00000 0.02565 0.05216 0.00000 0.04147 30 2PX 0.00000 0.05252 0.18493 0.00000 -0.06001 31 2PY 0.00000 0.16388 0.10915 0.00000 0.01453 32 2PZ 0.12372 0.00000 0.00000 0.27355 0.00000 33 3S 0.00000 -0.07690 -0.15737 0.00000 -0.14009 34 3PX 0.00000 0.07521 0.26394 0.00000 -0.08499 35 3PY 0.00000 0.24200 0.16006 0.00000 0.01673 36 3PZ 0.18125 0.00000 0.00000 0.39714 0.00000 37 4S 0.00000 -0.10572 -0.24543 0.00000 -0.25462 38 4PX 0.00000 0.06441 0.20192 0.00000 -0.14213 39 4PY 0.00000 0.18837 0.14203 0.00000 -0.02371 40 4PZ 0.15162 0.00000 0.00000 0.37408 0.00000 41 5S 0.00000 -0.02717 -0.08792 0.00000 -1.63545 42 5PX 0.00000 -0.00375 0.04790 0.00000 -0.18622 43 5PY 0.00000 0.02274 0.03258 0.00000 -0.26190 44 5PZ 0.00980 0.00000 0.00000 0.12131 0.00000 45 6D 0 0.00000 -0.00177 -0.00393 0.00000 -0.00067 46 6D+1 0.00150 0.00000 0.00000 0.00333 0.00000 47 6D-1 0.00302 0.00000 0.00000 0.00096 0.00000 48 6D+2 0.00000 -0.00346 0.00211 0.00000 -0.00024 49 6D-2 0.00000 0.00464 -0.00025 0.00000 -0.00091 50 7D 0 0.00000 -0.00521 -0.00827 0.00000 0.00706 51 7D+1 0.00865 0.00000 0.00000 0.01549 0.00000 52 7D-1 0.01636 0.00000 0.00000 0.00766 0.00000 53 7D+2 0.00000 -0.01016 0.00464 0.00000 0.00586 54 7D-2 0.00000 0.02321 0.00880 0.00000 -0.00517 55 3 H 1S 0.00000 -0.02430 0.09067 0.00000 0.02301 56 2S 0.00000 -0.02755 0.15229 0.00000 0.10136 57 3S 0.00000 -0.01511 0.07556 0.00000 0.62996 58 4PX 0.00000 0.00518 -0.00873 0.00000 0.02489 59 4PY 0.00000 0.01447 0.01752 0.00000 -0.00300 60 4PZ 0.01202 0.00000 0.00000 0.02798 0.00000 61 4 H 1S 0.00000 -0.14780 0.10931 0.00000 0.00298 62 2S 0.00000 -0.20965 0.17402 0.00000 0.01323 63 3S 0.00000 -0.05731 0.09789 0.00000 -0.01067 64 4PX 0.00000 -0.01820 0.01203 0.00000 -0.01181 65 4PY 0.00000 0.00311 -0.00956 0.00000 -0.00488 66 4PZ 0.01216 0.00000 0.00000 -0.00425 0.00000 67 5 H 1S 0.12577 0.02214 -0.07097 -0.08849 -0.00872 68 2S 0.17431 0.03778 -0.10659 -0.14790 0.06340 69 3S 0.06575 0.00806 -0.06686 -0.10334 -0.23646 70 4PX -0.01003 0.00545 -0.00234 0.00579 0.00770 71 4PY -0.00824 -0.00695 0.00179 0.00587 -0.00331 72 4PZ -0.00763 -0.00446 0.00926 0.00735 0.00960 73 6 H 1S -0.12577 0.02214 -0.07097 0.08849 -0.00872 74 2S -0.17431 0.03778 -0.10659 0.14790 0.06340 75 3S -0.06575 0.00806 -0.06686 0.10334 -0.23646 76 4PX 0.01003 0.00545 -0.00234 -0.00579 0.00770 77 4PY 0.00824 -0.00695 0.00179 -0.00587 -0.00331 78 4PZ -0.00763 0.00446 -0.00926 0.00735 -0.00960 11 12 13 14 15 V V V V V Eigenvalues -- 0.02090 0.04932 0.05217 0.12984 0.14609 1 1 C 1S 0.03604 -0.00120 0.00000 -0.01690 0.01783 2 2S 0.05914 -0.00247 0.00000 -0.02630 0.02760 3 2PX 0.00530 -0.07487 0.00000 0.08394 0.11927 4 2PY 0.00389 0.02461 0.00000 0.00855 -0.00195 5 2PZ 0.00000 0.00000 -0.08803 0.00000 0.00000 6 3S -0.18627 0.02223 0.00000 0.05178 -0.05030 7 3PX 0.01358 -0.14111 0.00000 0.09852 0.13070 8 3PY -0.00859 0.03306 0.00000 0.03580 -0.03415 9 3PZ 0.00000 0.00000 -0.15473 0.00000 0.00000 10 4S -0.44148 -0.11228 0.00000 0.66650 -0.82488 11 4PX 0.01686 -0.16816 0.00000 0.57529 1.25590 12 4PY 0.02562 0.19728 0.00000 0.28410 -0.18426 13 4PZ 0.00000 0.00000 -0.28828 0.00000 0.00000 14 5S 0.94572 -0.71076 0.00000 -0.55658 -0.41186 15 5PX -0.20640 1.35108 0.00000 -0.14711 0.85271 16 5PY 0.99429 0.55399 0.00000 0.96487 -0.31542 17 5PZ 0.00000 0.00000 1.43692 0.00000 0.00000 18 6D 0 -0.00337 -0.00577 0.00000 -0.00962 -0.00893 19 6D+1 0.00000 0.00000 -0.00285 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00007 0.00000 0.00000 21 6D+2 -0.00777 -0.00250 0.00000 -0.00197 0.01492 22 6D-2 -0.00122 0.00060 0.00000 -0.00009 -0.00481 23 7D 0 -0.01716 -0.02523 0.00000 0.00457 0.00298 24 7D+1 0.00000 0.00000 -0.03634 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.01283 0.00000 0.00000 26 7D+2 -0.04590 0.01258 0.00000 0.02104 -0.02572 27 7D-2 -0.00442 0.00206 0.00000 0.02097 0.01568 28 2 O 1S -0.02042 -0.01055 0.00000 0.01109 -0.00969 29 2S -0.03392 -0.01773 0.00000 0.01794 -0.01594 30 2PX 0.03797 -0.02166 0.00000 -0.11009 -0.01003 31 2PY 0.03778 0.01165 0.00000 0.04194 -0.05929 32 2PZ 0.00000 0.00000 -0.01564 0.00000 0.00000 33 3S 0.11518 0.06053 0.00000 -0.05340 0.04991 34 3PX 0.05441 -0.03746 0.00000 -0.13804 -0.00315 35 3PY 0.05632 0.01568 0.00000 0.04226 -0.06751 36 3PZ 0.00000 0.00000 -0.03558 0.00000 0.00000 37 4S 0.16107 0.11857 0.00000 -0.16382 0.12469 38 4PX 0.07578 0.04073 0.00000 -0.30710 -0.03418 39 4PY 0.04668 0.04575 0.00000 0.22099 -0.27753 40 4PZ 0.00000 0.00000 0.03122 0.00000 0.00000 41 5S 0.61273 0.30251 0.00000 -0.80819 -0.67142 42 5PX 0.11208 -0.50319 0.00000 -0.54310 -0.72739 43 5PY 0.08121 0.25228 0.00000 -0.13222 0.89667 44 5PZ 0.00000 0.00000 -0.24646 0.00000 0.00000 45 6D 0 0.00038 -0.00008 0.00000 -0.00105 0.00043 46 6D+1 0.00000 0.00000 -0.00068 0.00000 0.00000 47 6D-1 0.00000 0.00000 -0.00163 0.00000 0.00000 48 6D+2 0.00066 0.00034 0.00000 -0.00031 0.00149 49 6D-2 0.00131 -0.00140 0.00000 -0.00018 0.00371 50 7D 0 0.00422 -0.00651 0.00000 -0.01801 -0.00226 51 7D+1 0.00000 0.00000 0.00101 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.00624 0.00000 0.00000 53 7D+2 0.00604 0.00228 0.00000 -0.00757 0.02451 54 7D-2 0.00555 -0.00963 0.00000 -0.00574 -0.00315 55 3 H 1S -0.01939 0.00781 0.00000 0.05531 -0.02184 56 2S -0.04133 -0.04872 0.00000 -0.02827 -0.06650 57 3S -0.44235 0.51737 0.00000 2.47989 0.54531 58 4PX -0.01239 0.01300 0.00000 0.02745 0.01244 59 4PY 0.01123 -0.00316 0.00000 -0.01461 0.01743 60 4PZ 0.00000 0.00000 0.00191 0.00000 0.00000 61 4 H 1S -0.01353 0.02388 0.00000 -0.00526 0.06982 62 2S 0.08864 -0.08993 0.00000 -0.00700 0.34455 63 3S -0.34362 0.35209 0.00000 0.56538 2.22855 64 4PX -0.00434 0.00990 0.00000 -0.00829 -0.00362 65 4PY 0.01090 0.00334 0.00000 0.00760 -0.00753 66 4PZ 0.00000 0.00000 0.00324 0.00000 0.00000 67 5 H 1S -0.00758 -0.01486 -0.02496 -0.02554 -0.01157 68 2S 0.05621 0.02316 0.09064 -0.10218 -0.07791 69 3S -0.23068 -0.19711 -0.27742 -0.70446 -0.57191 70 4PX 0.00063 0.00202 0.00099 0.00347 0.01169 71 4PY 0.01199 0.00477 0.00052 0.00342 -0.00366 72 4PZ 0.00472 -0.00259 0.00506 -0.00959 -0.00645 73 6 H 1S -0.00758 -0.01486 0.02496 -0.02554 -0.01157 74 2S 0.05621 0.02316 -0.09064 -0.10218 -0.07791 75 3S -0.23068 -0.19711 0.27742 -0.70446 -0.57191 76 4PX 0.00063 0.00202 -0.00099 0.00347 0.01169 77 4PY 0.01199 0.00477 -0.00052 0.00342 -0.00366 78 4PZ -0.00472 0.00259 0.00506 0.00959 0.00645 16 17 18 19 20 V V V V V Eigenvalues -- 0.15501 0.17224 0.19774 0.20300 0.21890 1 1 C 1S 0.00000 -0.02421 0.02481 0.00000 0.04358 2 2S 0.00000 -0.03661 0.04067 0.00000 0.07051 3 2PX 0.00000 0.06141 -0.01245 0.00000 -0.01477 4 2PY 0.00000 0.03092 0.19768 0.00000 0.00139 5 2PZ -0.16228 0.00000 0.00000 -0.03141 0.00000 6 3S 0.00000 0.02058 -0.13187 0.00000 -0.18987 7 3PX 0.00000 0.07280 -0.01606 0.00000 -0.02789 8 3PY 0.00000 0.07590 0.29867 0.00000 0.07425 9 3PZ -0.17368 0.00000 0.00000 -0.02748 0.00000 10 4S 0.00000 1.74792 -0.20950 0.00000 -1.37830 11 4PX 0.00000 0.69557 -0.15522 0.00000 0.34333 12 4PY 0.00000 0.09268 1.38764 0.00000 -0.07212 13 4PZ -1.36122 0.00000 0.00000 -0.73714 0.00000 14 5S 0.00000 2.00952 1.60133 0.00000 -2.73294 15 5PX 0.00000 0.98757 -0.19846 0.00000 0.18073 16 5PY 0.00000 -0.30542 -1.07569 0.00000 -0.16561 17 5PZ -1.06815 0.00000 0.00000 -1.04228 0.00000 18 6D 0 0.00000 -0.01145 -0.01239 0.00000 -0.00486 19 6D+1 0.01575 0.00000 0.00000 0.00531 0.00000 20 6D-1 0.00967 0.00000 0.00000 0.00411 0.00000 21 6D+2 0.00000 -0.00064 -0.02481 0.00000 -0.00688 22 6D-2 0.00000 -0.00730 0.00127 0.00000 0.00539 23 7D 0 0.00000 0.00367 0.00661 0.00000 0.04386 24 7D+1 0.02890 0.00000 0.00000 -0.02569 0.00000 25 7D-1 -0.02181 0.00000 0.00000 -0.07012 0.00000 26 7D+2 0.00000 -0.01025 0.00457 0.00000 -0.00999 27 7D-2 0.00000 0.00483 -0.01365 0.00000 0.07252 28 2 O 1S 0.00000 -0.00742 -0.03865 0.00000 0.00039 29 2S 0.00000 -0.01167 -0.06243 0.00000 0.00115 30 2PX 0.00000 0.08780 -0.02193 0.00000 0.02635 31 2PY 0.00000 0.02485 0.13321 0.00000 0.10643 32 2PZ 0.06397 0.00000 0.00000 -0.11855 0.00000 33 3S 0.00000 0.02480 0.15603 0.00000 -0.02762 34 3PX 0.00000 0.10954 -0.00234 0.00000 0.02712 35 3PY 0.00000 0.02401 0.20261 0.00000 0.13360 36 3PZ 0.07587 0.00000 0.00000 -0.11934 0.00000 37 4S 0.00000 0.25849 1.10085 0.00000 0.27604 38 4PX 0.00000 0.22348 -0.11271 0.00000 0.22237 39 4PY 0.00000 0.11142 0.42645 0.00000 0.39791 40 4PZ 0.21113 0.00000 0.00000 -0.50063 0.00000 41 5S 0.00000 -0.73434 -1.27788 0.00000 -2.94281 42 5PX 0.00000 -0.33940 0.17549 0.00000 -2.73713 43 5PY 0.00000 -1.34554 0.73814 0.00000 -0.32512 44 5PZ 0.08480 0.00000 0.00000 1.86748 0.00000 45 6D 0 0.00000 -0.00153 0.00222 0.00000 -0.00081 46 6D+1 0.00167 0.00000 0.00000 -0.00130 0.00000 47 6D-1 -0.00335 0.00000 0.00000 -0.00310 0.00000 48 6D+2 0.00000 -0.00235 0.00523 0.00000 0.00381 49 6D-2 0.00000 0.00420 0.00093 0.00000 0.00047 50 7D 0 0.00000 0.00180 0.00297 0.00000 -0.02979 51 7D+1 0.01525 0.00000 0.00000 0.00058 0.00000 52 7D-1 -0.00663 0.00000 0.00000 -0.01611 0.00000 53 7D+2 0.00000 -0.01531 0.01188 0.00000 0.01861 54 7D-2 0.00000 0.02302 -0.00086 0.00000 -0.00880 55 3 H 1S 0.00000 -0.06655 -0.00511 0.00000 0.04702 56 2S 0.00000 -0.00376 -0.03492 0.00000 -0.06008 57 3S 0.00000 -1.40635 0.40975 0.00000 3.86351 58 4PX 0.00000 -0.02850 0.02354 0.00000 0.03291 59 4PY 0.00000 0.00502 0.01611 0.00000 -0.00819 60 4PZ 0.00998 0.00000 0.00000 0.02197 0.00000 61 4 H 1S 0.00000 0.02470 -0.02617 0.00000 0.00342 62 2S 0.00000 0.08168 -0.18744 0.00000 0.13298 63 3S 0.00000 0.62828 -0.69380 0.00000 1.08092 64 4PX 0.00000 -0.00113 -0.00218 0.00000 0.00162 65 4PY 0.00000 0.00705 0.01896 0.00000 -0.00833 66 4PZ -0.01910 0.00000 0.00000 -0.00236 0.00000 67 5 H 1S 0.05674 -0.03920 -0.00621 0.01423 0.03600 68 2S 0.14750 -0.17921 -0.07715 0.23750 -0.14774 69 3S 2.31663 -1.28986 -0.59522 0.47435 2.01047 70 4PX 0.01499 0.00722 -0.00364 -0.00302 0.00861 71 4PY 0.00854 0.01009 0.02195 -0.01002 0.02188 72 4PZ 0.00607 -0.00429 -0.00421 -0.00993 0.01526 73 6 H 1S -0.05674 -0.03920 -0.00621 -0.01423 0.03600 74 2S -0.14750 -0.17921 -0.07715 -0.23750 -0.14774 75 3S -2.31663 -1.28986 -0.59522 -0.47435 2.01047 76 4PX -0.01499 0.00722 -0.00364 0.00302 0.00861 77 4PY -0.00854 0.01009 0.02195 0.01002 0.02188 78 4PZ 0.00607 0.00429 0.00421 -0.00993 -0.01526 21 22 23 24 25 V V V V V Eigenvalues -- 0.22250 0.29557 0.39433 0.41079 0.49347 1 1 C 1S -0.03583 0.02222 -0.00110 0.00000 -0.02196 2 2S -0.05749 0.03508 -0.00058 0.00000 -0.04097 3 2PX -0.03428 0.02017 -0.07109 0.00000 0.03284 4 2PY 0.02773 0.07985 0.00754 0.00000 -0.19132 5 2PZ 0.00000 0.00000 0.00000 -0.04898 0.00000 6 3S 0.12553 -0.01899 -0.04376 0.00000 0.22609 7 3PX -0.04379 0.03158 -0.06512 0.00000 0.13114 8 3PY -0.02081 0.12557 0.03204 0.00000 -0.36510 9 3PZ 0.00000 0.00000 0.00000 -0.01711 0.00000 10 4S 1.55204 -2.41385 0.44264 0.00000 -0.61938 11 4PX 0.09424 0.16009 1.56615 0.00000 -0.41965 12 4PY 0.12437 1.96524 -0.14028 0.00000 2.52177 13 4PZ 0.00000 0.00000 0.00000 1.50946 0.00000 14 5S 1.74944 -1.80849 0.26534 0.00000 -0.98549 15 5PX -0.07160 0.23190 -1.18142 0.00000 -0.29167 16 5PY 0.49270 1.08933 -0.24411 0.00000 -0.18486 17 5PZ 0.00000 0.00000 0.00000 -1.17885 0.00000 18 6D 0 0.00287 -0.00766 -0.01607 0.00000 -0.01206 19 6D+1 0.00000 0.00000 0.00000 -0.02057 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.01352 0.00000 21 6D+2 0.00176 -0.00812 0.01206 0.00000 -0.01068 22 6D-2 0.00618 -0.00460 -0.00491 0.00000 -0.01283 23 7D 0 0.02054 0.08056 0.01533 0.00000 0.25876 24 7D+1 0.00000 0.00000 0.00000 0.01094 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.19703 0.00000 26 7D+2 -0.04770 0.12086 -0.05958 0.00000 0.37412 27 7D-2 0.06628 0.00707 0.11408 0.00000 -0.04279 28 2 O 1S 0.01524 0.02123 -0.00223 0.00000 0.00356 29 2S 0.02485 0.03421 -0.00370 0.00000 0.00878 30 2PX 0.01486 0.00007 -0.05753 0.00000 0.06404 31 2PY -0.04808 0.07910 -0.00411 0.00000 -0.12903 32 2PZ 0.00000 0.00000 0.00000 -0.05554 0.00000 33 3S -0.07652 -0.09242 0.02889 0.00000 -0.14231 34 3PX 0.01066 -0.03962 -0.07036 0.00000 0.13146 35 3PY -0.06104 0.08362 -0.00013 0.00000 -0.19771 36 3PZ 0.00000 0.00000 0.00000 -0.05799 0.00000 37 4S -0.25054 -0.55955 -0.18773 0.00000 1.62123 38 4PX 0.23307 0.07106 -0.57683 0.00000 0.62854 39 4PY -0.32537 0.72976 0.00539 0.00000 0.31946 40 4PZ 0.00000 0.00000 0.00000 -0.25499 0.00000 41 5S -2.68796 9.15695 -0.33226 0.00000 -0.32371 42 5PX -2.63330 1.40361 0.46427 0.00000 -1.26017 43 5PY 1.40321 1.55186 -0.36925 0.00000 1.47719 44 5PZ 0.00000 0.00000 0.00000 0.14075 0.00000 45 6D 0 -0.00185 0.00775 -0.00127 0.00000 0.00745 46 6D+1 0.00000 0.00000 0.00000 0.00106 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00385 0.00000 48 6D+2 0.00051 0.00836 0.00201 0.00000 -0.00935 49 6D-2 -0.00132 0.00224 0.00390 0.00000 0.00619 50 7D 0 -0.01783 0.00124 0.01006 0.00000 -0.07571 51 7D+1 0.00000 0.00000 0.00000 -0.02579 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00964 0.00000 53 7D+2 0.05080 -0.02285 -0.02803 0.00000 -0.04381 54 7D-2 -0.02576 0.02482 0.00822 0.00000 -0.01201 55 3 H 1S 0.05951 0.00579 -0.01074 0.00000 -0.09821 56 2S -0.06959 0.13486 0.54265 0.00000 -1.51218 57 3S 3.73409 -3.44542 -0.72624 0.00000 3.33235 58 4PX 0.04368 -0.01118 -0.03629 0.00000 0.06046 59 4PY -0.00462 0.01260 0.05734 0.00000 -0.04906 60 4PZ 0.00000 0.00000 0.00000 0.00622 0.00000 61 4 H 1S -0.05420 -0.00042 0.06142 0.00000 0.00136 62 2S 0.16685 0.06197 1.39539 0.00000 -0.41649 63 3S -2.54321 -0.09524 -1.40119 0.00000 -1.12152 64 4PX 0.02737 0.00047 0.07737 0.00000 -0.02402 65 4PY -0.02516 0.00329 -0.02591 0.00000 0.01026 66 4PZ 0.00000 0.00000 0.00000 0.03121 0.00000 67 5 H 1S -0.01316 -0.02819 -0.03534 -0.06750 -0.05632 68 2S -0.06304 -0.11334 -0.79028 -1.33730 -0.77224 69 3S -1.01021 -0.92767 0.83452 1.39924 0.44964 70 4PX -0.00427 0.00160 0.03698 0.01859 0.02259 71 4PY 0.00039 -0.00618 0.02503 0.02012 0.00058 72 4PZ -0.00149 0.00044 0.02272 0.06958 0.02360 73 6 H 1S -0.01316 -0.02819 -0.03534 0.06750 -0.05632 74 2S -0.06304 -0.11334 -0.79028 1.33730 -0.77224 75 3S -1.01021 -0.92767 0.83452 -1.39924 0.44964 76 4PX -0.00427 0.00160 0.03698 -0.01859 0.02259 77 4PY 0.00039 -0.00618 0.02503 -0.02012 0.00058 78 4PZ 0.00149 -0.00044 -0.02272 0.06958 -0.02360 26 27 28 29 30 V V V V V Eigenvalues -- 0.52869 0.55998 0.56775 0.64067 0.67476 1 1 C 1S 0.03094 0.00000 0.00692 0.04884 0.00000 2 2S 0.05535 0.00000 0.01260 0.08751 0.00000 3 2PX 0.03092 0.00000 -0.26650 0.04253 0.00000 4 2PY 0.13570 0.00000 -0.03387 -0.18162 0.00000 5 2PZ 0.00000 -0.26622 0.00000 0.00000 -0.08948 6 3S -0.18616 0.00000 -0.03180 -0.28119 0.00000 7 3PX 0.12631 0.00000 -0.72988 0.15010 0.00000 8 3PY 0.28143 0.00000 -0.06433 -0.51660 0.00000 9 3PZ 0.00000 -0.75978 0.00000 0.00000 -0.25954 10 4S -0.67686 0.00000 -0.47555 -1.54178 0.00000 11 4PX -0.38874 0.00000 2.18630 -0.26162 0.00000 12 4PY -1.19199 0.00000 0.63403 2.60266 0.00000 13 4PZ 0.00000 2.10282 0.00000 0.00000 1.70309 14 5S -0.45477 0.00000 -0.19979 1.60270 0.00000 15 5PX -0.45106 0.00000 0.30724 -0.06350 0.00000 16 5PY 0.81515 0.00000 0.25841 0.17265 0.00000 17 5PZ 0.00000 0.41875 0.00000 0.00000 0.30057 18 6D 0 -0.00081 0.00000 0.00709 -0.00386 0.00000 19 6D+1 0.00000 0.00935 0.00000 0.00000 -0.00058 20 6D-1 0.00000 0.01210 0.00000 0.00000 -0.00440 21 6D+2 0.01051 0.00000 -0.00574 -0.00140 0.00000 22 6D-2 -0.01311 0.00000 0.00770 0.00101 0.00000 23 7D 0 -0.09191 0.00000 0.38002 0.09330 0.00000 24 7D+1 0.00000 0.15278 0.00000 0.00000 0.81132 25 7D-1 0.00000 0.47437 0.00000 0.00000 -0.58788 26 7D+2 -0.18518 0.00000 -0.14182 0.36727 0.00000 27 7D-2 -0.09593 0.00000 0.31026 0.25851 0.00000 28 2 O 1S -0.03081 0.00000 -0.00536 -0.00261 0.00000 29 2S -0.05382 0.00000 -0.00903 -0.00253 0.00000 30 2PX 0.08917 0.00000 0.07949 -0.00836 0.00000 31 2PY 0.05148 0.00000 -0.01625 0.00353 0.00000 32 2PZ 0.00000 0.04836 0.00000 0.00000 -0.05663 33 3S 0.21798 0.00000 0.02408 -0.05455 0.00000 34 3PX 0.17505 0.00000 0.17031 -0.01265 0.00000 35 3PY 0.04426 0.00000 -0.03711 -0.00974 0.00000 36 3PZ 0.00000 0.10691 0.00000 0.00000 -0.08352 37 4S 0.03999 0.00000 0.30175 1.17665 0.00000 38 4PX 0.64933 0.00000 0.05018 0.11215 0.00000 39 4PY -0.26531 0.00000 0.13653 0.84088 0.00000 40 4PZ 0.00000 -0.04377 0.00000 0.00000 -0.35244 41 5S -2.44053 0.00000 0.93434 3.39136 0.00000 42 5PX -1.69465 0.00000 -0.22200 0.63766 0.00000 43 5PY 0.42202 0.00000 0.37132 1.16768 0.00000 44 5PZ 0.00000 -0.26841 0.00000 0.00000 -0.41917 45 6D 0 0.00979 0.00000 0.00423 0.00077 0.00000 46 6D+1 0.00000 0.00194 0.00000 0.00000 0.00277 47 6D-1 0.00000 -0.00430 0.00000 0.00000 0.01404 48 6D+2 -0.00633 0.00000 -0.00216 0.00164 0.00000 49 6D-2 0.01130 0.00000 0.00192 -0.00673 0.00000 50 7D 0 0.01206 0.00000 -0.00405 -0.04917 0.00000 51 7D+1 0.00000 -0.01754 0.00000 0.00000 0.03386 52 7D-1 0.00000 -0.03986 0.00000 0.00000 0.01783 53 7D+2 0.07868 0.00000 -0.01709 -0.03927 0.00000 54 7D-2 0.00766 0.00000 -0.03487 -0.00625 0.00000 55 3 H 1S -0.12367 0.00000 -0.04069 0.03723 0.00000 56 2S -1.89172 0.00000 -0.62671 0.12511 0.00000 57 3S 4.64018 0.00000 0.44579 -1.30780 0.00000 58 4PX 0.04243 0.00000 -0.01753 0.00247 0.00000 59 4PY -0.00236 0.00000 -0.00050 -0.07020 0.00000 60 4PZ 0.00000 0.00888 0.00000 0.00000 0.01975 61 4 H 1S 0.08881 0.00000 -0.08933 0.09829 0.00000 62 2S 0.96057 0.00000 0.15119 1.01079 0.00000 63 3S -1.49872 0.00000 1.94745 -2.10226 0.00000 64 4PX 0.01791 0.00000 0.09947 -0.04789 0.00000 65 4PY 0.01046 0.00000 -0.05628 -0.01264 0.00000 66 4PZ 0.00000 -0.01618 0.00000 0.00000 -0.01588 67 5 H 1S 0.01295 0.09348 0.05532 0.08616 0.00852 68 2S 0.56600 0.08536 0.04681 0.84768 -0.42611 69 3S 0.51706 -1.97691 -1.36323 -1.94246 -0.89574 70 4PX 0.00288 0.04014 0.02049 0.03428 0.04409 71 4PY -0.02518 0.06007 0.02607 0.00460 -0.03483 72 4PZ -0.01656 0.06168 0.05541 0.03077 0.05416 73 6 H 1S 0.01295 -0.09348 0.05532 0.08616 -0.00852 74 2S 0.56600 -0.08536 0.04681 0.84768 0.42611 75 3S 0.51706 1.97691 -1.36323 -1.94246 0.89574 76 4PX 0.00288 -0.04014 0.02049 0.03428 -0.04409 77 4PY -0.02518 -0.06007 0.02607 0.00460 0.03483 78 4PZ 0.01656 0.06168 -0.05541 -0.03077 0.05416 31 32 33 34 35 V V V V V Eigenvalues -- 0.70553 0.82237 0.93377 0.94327 0.97890 1 1 C 1S 0.02590 0.08729 0.00000 0.03430 0.03199 2 2S 0.05030 0.17750 0.00000 0.06687 0.06206 3 2PX -0.03891 0.00471 0.00000 0.03123 -0.02395 4 2PY -0.04975 0.02994 0.00000 0.03336 -0.01113 5 2PZ 0.00000 0.00000 -0.04589 0.00000 0.00000 6 3S -0.37573 -1.85602 0.00000 -0.75455 -0.81864 7 3PX -0.20623 -0.04947 0.00000 0.38419 -0.25253 8 3PY -0.12946 0.28998 0.00000 -0.06397 -0.65892 9 3PZ 0.00000 0.00000 -0.60851 0.00000 0.00000 10 4S 1.01437 6.70782 0.00000 3.72850 5.55398 11 4PX 0.81977 -0.60419 0.00000 1.34189 -0.90277 12 4PY 0.36024 -0.24217 0.00000 -0.82454 -2.42515 13 4PZ 0.00000 0.00000 -1.66848 0.00000 0.00000 14 5S 0.83448 1.40510 0.00000 0.74263 1.39480 15 5PX 0.26408 -0.05303 0.00000 -0.03013 0.03145 16 5PY -0.11103 -0.19906 0.00000 -0.13383 -0.12544 17 5PZ 0.00000 0.00000 0.06772 0.00000 0.00000 18 6D 0 0.00567 0.00969 0.00000 -0.00407 -0.01700 19 6D+1 0.00000 0.00000 -0.00249 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00325 0.00000 0.00000 21 6D+2 0.00237 0.01427 0.00000 -0.01384 -0.01983 22 6D-2 0.00000 0.00738 0.00000 -0.01471 0.00006 23 7D 0 0.39187 0.00601 0.00000 0.95083 -1.17464 24 7D+1 0.00000 0.00000 -1.32438 0.00000 0.00000 25 7D-1 0.00000 0.00000 -1.24168 0.00000 0.00000 26 7D+2 -0.05216 0.64772 0.00000 -0.80244 -0.59045 27 7D-2 -0.92206 -0.02283 0.00000 0.89464 -0.42871 28 2 O 1S 0.00192 -0.00989 0.00000 0.00507 0.02187 29 2S 0.00364 -0.01898 0.00000 0.00859 0.03394 30 2PX -0.10017 0.04157 0.00000 -0.10610 0.04273 31 2PY -0.00790 -0.03689 0.00000 0.07698 0.13311 32 2PZ 0.00000 0.00000 0.07615 0.00000 0.00000 33 3S -0.01703 0.14690 0.00000 -0.07487 0.00190 34 3PX -0.18689 0.07468 0.00000 -0.27589 0.11134 35 3PY -0.01142 -0.08283 0.00000 0.22623 0.50236 36 3PZ 0.00000 0.00000 0.22885 0.00000 0.00000 37 4S 0.08796 -0.39723 0.00000 0.13592 -2.40631 38 4PX -0.59090 -0.40973 0.00000 1.55407 -0.18763 39 4PY 0.17264 0.13785 0.00000 -1.34375 -3.16924 40 4PZ 0.00000 0.00000 -0.61239 0.00000 0.00000 41 5S -0.92729 -2.55533 0.00000 -3.65611 -2.78851 42 5PX -0.56610 0.33636 0.00000 -1.66584 0.16987 43 5PY -0.17855 -1.33869 0.00000 -0.08552 0.00254 44 5PZ 0.00000 0.00000 0.50216 0.00000 0.00000 45 6D 0 -0.00128 -0.00069 0.00000 0.00746 -0.01655 46 6D+1 0.00000 0.00000 -0.00789 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.01463 0.00000 0.00000 48 6D+2 0.00474 0.01310 0.00000 -0.02467 -0.02599 49 6D-2 0.01602 -0.00310 0.00000 -0.00362 0.00956 50 7D 0 -0.00137 0.06511 0.00000 0.06168 0.01122 51 7D+1 0.00000 0.00000 -0.19188 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.01106 0.00000 0.00000 53 7D+2 -0.02330 0.02799 0.00000 0.11762 0.10713 54 7D-2 0.00906 0.04116 0.00000 -0.09722 -0.02044 55 3 H 1S 0.00233 0.00188 0.00000 -0.02430 -0.05073 56 2S 0.78066 0.40244 0.00000 -1.15398 -0.08399 57 3S 0.01368 -0.24672 0.00000 2.17148 0.10565 58 4PX 0.04269 -0.10020 0.00000 0.20671 0.01762 59 4PY 0.11972 0.13854 0.00000 -0.21792 0.03436 60 4PZ 0.00000 0.00000 -0.22974 0.00000 0.00000 61 4 H 1S 0.01925 0.01831 0.00000 0.01434 0.01266 62 2S 0.07824 -1.46909 0.00000 1.74601 -1.21045 63 3S -0.03128 -0.91885 0.00000 -0.84331 -0.63675 64 4PX -0.02553 -0.18168 0.00000 0.11984 -0.08966 65 4PY 0.05768 0.01546 0.00000 0.04737 0.03289 66 4PZ 0.00000 0.00000 -0.05410 0.00000 0.00000 67 5 H 1S 0.03762 0.02558 -0.01187 0.00124 0.00094 68 2S 0.16468 -0.71822 2.17746 -1.35625 0.58507 69 3S -0.79121 -0.79612 -0.22613 -0.09770 -0.73783 70 4PX -0.01554 0.04212 -0.05031 0.07512 -0.02427 71 4PY -0.00901 0.05784 -0.05415 0.01735 0.01034 72 4PZ 0.04932 0.09409 -0.14668 0.08667 -0.02159 73 6 H 1S 0.03762 0.02558 0.01187 0.00124 0.00094 74 2S 0.16468 -0.71822 -2.17746 -1.35625 0.58507 75 3S -0.79121 -0.79612 0.22613 -0.09770 -0.73783 76 4PX -0.01554 0.04212 0.05031 0.07512 -0.02427 77 4PY -0.00901 0.05784 0.05415 0.01735 0.01034 78 4PZ -0.04932 -0.09409 -0.14668 -0.08667 0.02159 36 37 38 39 40 V V V V V Eigenvalues -- 1.08476 1.13196 1.20354 1.31944 1.39617 1 1 C 1S 0.00000 -0.00026 -0.01501 0.00000 -0.01118 2 2S 0.00000 -0.00256 -0.04784 0.00000 -0.02857 3 2PX 0.00000 -0.08353 -0.00459 0.00000 -0.00866 4 2PY 0.00000 0.02463 0.13246 0.00000 0.00221 5 2PZ -0.03873 0.00000 0.00000 -0.04869 0.00000 6 3S 0.00000 0.11412 0.74696 0.00000 0.37412 7 3PX 0.00000 -0.56394 -0.09065 0.00000 0.09176 8 3PY 0.00000 0.12859 0.21503 0.00000 0.00791 9 3PZ -0.35657 0.00000 0.00000 -0.19647 0.00000 10 4S 0.00000 -1.08287 -2.52326 0.00000 -0.80293 11 4PX 0.00000 -1.81132 -0.14676 0.00000 0.02058 12 4PY 0.00000 0.53434 2.93402 0.00000 0.74158 13 4PZ -0.90659 0.00000 0.00000 -1.02228 0.00000 14 5S 0.00000 -0.43571 -0.43740 0.00000 0.35142 15 5PX 0.00000 0.58758 0.01743 0.00000 -0.09254 16 5PY 0.00000 0.16774 -0.20867 0.00000 -0.37694 17 5PZ 0.57221 0.00000 0.00000 0.23623 0.00000 18 6D 0 0.00000 -0.02034 -0.02021 0.00000 0.01251 19 6D+1 -0.00202 0.00000 0.00000 -0.03669 0.00000 20 6D-1 -0.01089 0.00000 0.00000 0.00085 0.00000 21 6D+2 0.00000 0.00860 -0.02406 0.00000 0.00023 22 6D-2 0.00000 -0.01553 -0.00284 0.00000 0.00460 23 7D 0 0.00000 -0.87701 0.85606 0.00000 0.43109 24 7D+1 -0.59477 0.00000 0.00000 -0.72152 0.00000 25 7D-1 -0.25179 0.00000 0.00000 -0.69290 0.00000 26 7D+2 0.00000 0.90368 1.79119 0.00000 0.37077 27 7D-2 0.00000 -0.22940 -0.08602 0.00000 0.31521 28 2 O 1S 0.00000 -0.00855 -0.01225 0.00000 0.04438 29 2S 0.00000 -0.01274 -0.02114 0.00000 0.09020 30 2PX 0.00000 -0.18659 0.02979 0.00000 -0.02588 31 2PY 0.00000 -0.01263 0.17025 0.00000 0.02501 32 2PZ -0.24478 0.00000 0.00000 -0.02073 0.00000 33 3S 0.00000 -0.07938 0.00351 0.00000 -0.78477 34 3PX 0.00000 -0.58523 0.11597 0.00000 0.02050 35 3PY 0.00000 -0.07758 0.63483 0.00000 0.16295 36 3PZ -0.81558 0.00000 0.00000 -0.00014 0.00000 37 4S 0.00000 1.62164 2.89314 0.00000 2.56907 38 4PX 0.00000 2.72037 -0.11631 0.00000 0.51489 39 4PY 0.00000 0.23517 0.70907 0.00000 -0.23112 40 4PZ 1.79183 0.00000 0.00000 -0.40744 0.00000 41 5S 0.00000 0.17386 1.63240 0.00000 -1.36690 42 5PX 0.00000 -1.17947 0.13612 0.00000 -0.06949 43 5PY 0.00000 0.40387 0.96169 0.00000 0.10264 44 5PZ -0.98882 0.00000 0.00000 0.12372 0.00000 45 6D 0 0.00000 0.01213 0.00430 0.00000 0.00894 46 6D+1 -0.00862 0.00000 0.00000 0.01278 0.00000 47 6D-1 -0.00385 0.00000 0.00000 0.00109 0.00000 48 6D+2 0.00000 -0.01146 0.00734 0.00000 0.00438 49 6D-2 0.00000 0.00330 0.00119 0.00000 0.01826 50 7D 0 0.00000 -0.08540 -0.08147 0.00000 -0.05632 51 7D+1 -0.07600 0.00000 0.00000 0.46295 0.00000 52 7D-1 -0.08019 0.00000 0.00000 -0.02956 0.00000 53 7D+2 0.00000 0.10434 -0.12116 0.00000 0.10758 54 7D-2 0.00000 -0.12927 -0.05936 0.00000 0.30299 55 3 H 1S 0.00000 -0.04699 0.03207 0.00000 -0.04265 56 2S 0.00000 -2.00705 -0.16120 0.00000 -0.70806 57 3S 0.00000 1.37071 -0.08750 0.00000 0.46974 58 4PX 0.00000 0.28206 0.00463 0.00000 0.35696 59 4PY 0.00000 -0.10495 -0.15412 0.00000 0.45548 60 4PZ -0.04364 0.00000 0.00000 0.61975 0.00000 61 4 H 1S 0.00000 0.04215 0.05849 0.00000 0.01591 62 2S 0.00000 -2.17276 -1.02377 0.00000 0.25152 63 3S 0.00000 0.40271 0.12613 0.00000 -0.09650 64 4PX 0.00000 -0.11788 0.00930 0.00000 -0.09890 65 4PY 0.00000 0.02549 0.12942 0.00000 -0.28306 66 4PZ -0.04781 0.00000 0.00000 0.14408 0.00000 67 5 H 1S -0.00377 -0.02454 0.03759 -0.05086 0.04991 68 2S 1.03532 1.01766 -0.58038 1.30069 -0.32124 69 3S -0.30177 -0.14862 -0.04156 -0.35996 0.19070 70 4PX -0.00854 -0.02406 0.02841 -0.07898 -0.16022 71 4PY -0.03881 -0.02192 -0.00775 -0.02708 0.24416 72 4PZ -0.06650 -0.04906 -0.00742 0.05783 -0.00842 73 6 H 1S 0.00377 -0.02454 0.03759 0.05086 0.04991 74 2S -1.03532 1.01766 -0.58038 -1.30069 -0.32124 75 3S 0.30177 -0.14862 -0.04156 0.35996 0.19070 76 4PX 0.00854 -0.02406 0.02841 0.07898 -0.16022 77 4PY 0.03881 -0.02192 -0.00775 0.02708 0.24416 78 4PZ -0.06650 0.04906 0.00742 0.05783 0.00842 41 42 43 44 45 V V V V V Eigenvalues -- 1.44277 1.46502 1.53824 1.70473 1.79587 1 1 C 1S 0.00000 0.00339 0.00000 0.00193 -0.00621 2 2S 0.00000 0.00862 0.00000 0.00207 -0.01313 3 2PX 0.00000 -0.02245 0.00000 -0.05639 -0.14348 4 2PY 0.00000 -0.02164 0.00000 -0.03629 -0.06121 5 2PZ -0.00142 0.00000 -0.02165 0.00000 0.00000 6 3S 0.00000 -0.03547 0.00000 -0.08478 0.04836 7 3PX 0.00000 -0.01133 0.00000 0.16329 0.31748 8 3PY 0.00000 0.20620 0.00000 0.09175 -0.11914 9 3PZ -0.01328 0.00000 -0.01721 0.00000 0.00000 10 4S 0.00000 -0.71667 0.00000 0.77452 0.93975 11 4PX 0.00000 -0.29266 0.00000 -0.06442 -0.85250 12 4PY 0.00000 0.07055 0.00000 -0.39687 -0.53317 13 4PZ -0.02876 0.00000 0.23384 0.00000 0.00000 14 5S 0.00000 0.72585 0.00000 0.40691 -0.14284 15 5PX 0.00000 0.03393 0.00000 0.19844 -0.04949 16 5PY 0.00000 -0.49592 0.00000 -0.13737 0.09575 17 5PZ 0.01127 0.00000 0.00318 0.00000 0.00000 18 6D 0 0.00000 -0.00740 0.00000 -0.03272 -0.01140 19 6D+1 -0.00236 0.00000 -0.00435 0.00000 0.00000 20 6D-1 -0.00087 0.00000 -0.03528 0.00000 0.00000 21 6D+2 0.00000 0.03288 0.00000 -0.00914 -0.00216 22 6D-2 0.00000 -0.00709 0.00000 -0.03334 0.02567 23 7D 0 0.00000 -0.09060 0.00000 0.10480 0.33707 24 7D+1 -0.03228 0.00000 0.04008 0.00000 0.00000 25 7D-1 -0.03234 0.00000 -0.05688 0.00000 0.00000 26 7D+2 0.00000 0.07496 0.00000 0.16063 -0.31983 27 7D-2 0.00000 -0.13297 0.00000 -0.14986 0.64007 28 2 O 1S 0.00000 0.09278 0.00000 -0.02924 -0.01703 29 2S 0.00000 0.18755 0.00000 -0.05928 -0.03677 30 2PX 0.00000 0.02695 0.00000 0.07525 -0.01126 31 2PY 0.00000 -0.00684 0.00000 -0.04041 -0.01619 32 2PZ -0.00126 0.00000 -0.04849 0.00000 0.00000 33 3S 0.00000 -1.56614 0.00000 0.55898 0.32808 34 3PX 0.00000 0.21655 0.00000 0.02958 -0.01371 35 3PY 0.00000 -0.14222 0.00000 0.01955 0.03281 36 3PZ 0.00051 0.00000 -0.05123 0.00000 0.00000 37 4S 0.00000 3.55243 0.00000 -2.04138 -0.60718 38 4PX 0.00000 0.29556 0.00000 -1.53910 0.73034 39 4PY 0.00000 0.50761 0.00000 0.46649 -0.82405 40 4PZ -0.02849 0.00000 -0.01786 0.00000 0.00000 41 5S 0.00000 -3.47438 0.00000 1.40291 -0.86538 42 5PX 0.00000 -0.56243 0.00000 1.12912 -0.42867 43 5PY 0.00000 -0.35946 0.00000 -0.65322 0.07300 44 5PZ 0.00728 0.00000 0.08928 0.00000 0.00000 45 6D 0 0.00000 0.01159 0.00000 0.00354 -0.00568 46 6D+1 0.00136 0.00000 0.00368 0.00000 0.00000 47 6D-1 0.00004 0.00000 0.01044 0.00000 0.00000 48 6D+2 0.00000 0.00195 0.00000 -0.00513 0.00351 49 6D-2 0.00000 0.00143 0.00000 0.00397 0.00613 50 7D 0 0.00000 0.30353 0.00000 0.65834 -0.16979 51 7D+1 -0.00438 0.00000 0.10401 0.00000 0.00000 52 7D-1 0.00803 0.00000 0.61378 0.00000 0.00000 53 7D+2 0.00000 0.23500 0.00000 -0.64327 0.06321 54 7D-2 0.00000 -0.20750 0.00000 0.49182 0.20644 55 3 H 1S 0.00000 0.07422 0.00000 -0.48057 0.11698 56 2S 0.00000 -1.04349 0.00000 3.29301 -0.66249 57 3S 0.00000 1.47708 0.00000 -3.12547 1.02601 58 4PX 0.00000 0.23281 0.00000 -0.19908 0.31277 59 4PY 0.00000 -0.25732 0.00000 -0.06122 0.48107 60 4PZ 0.04233 0.00000 0.07486 0.00000 0.00000 61 4 H 1S 0.00000 0.04534 0.00000 0.08117 -0.07519 62 2S 0.00000 -0.12515 0.00000 -0.40653 0.38268 63 3S 0.00000 0.15941 0.00000 0.53284 -0.62759 64 4PX 0.00000 0.11943 0.00000 0.10390 0.33092 65 4PY 0.00000 0.20107 0.00000 0.00333 0.52705 66 4PZ 0.59653 0.00000 -0.24886 0.00000 0.00000 67 5 H 1S -0.00645 -0.04300 -0.04339 -0.02504 0.06411 68 2S 0.05822 0.38368 0.00237 -0.00696 -0.36023 69 3S -0.02514 0.20685 -0.17159 -0.26673 0.37088 70 4PX 0.51891 0.18743 -0.03087 0.13480 0.52965 71 4PY 0.04122 -0.04187 0.52056 0.25151 -0.13241 72 4PZ -0.30258 -0.02949 -0.21548 -0.03702 -0.11684 73 6 H 1S 0.00645 -0.04300 0.04339 -0.02504 0.06411 74 2S -0.05822 0.38368 -0.00237 -0.00696 -0.36023 75 3S 0.02514 0.20685 0.17159 -0.26673 0.37088 76 4PX -0.51891 0.18743 0.03087 0.13480 0.52965 77 4PY -0.04122 -0.04187 -0.52056 0.25151 -0.13241 78 4PZ -0.30258 0.02949 -0.21548 0.03702 0.11684 46 47 48 49 50 V V V V V Eigenvalues -- 1.84941 1.85491 2.02200 2.07938 2.13640 1 1 C 1S 0.00000 -0.00409 0.00688 0.00000 0.01008 2 2S 0.00000 -0.01404 0.01470 0.00000 0.02029 3 2PX 0.00000 0.05480 -0.04935 0.00000 -0.40926 4 2PY 0.00000 -0.14134 0.04625 0.00000 0.24770 5 2PZ -0.19926 0.00000 0.00000 -0.30564 0.00000 6 3S 0.00000 0.13463 -0.11959 0.00000 -0.02627 7 3PX 0.00000 -0.14254 0.35136 0.00000 -0.18733 8 3PY 0.00000 0.29193 0.27877 0.00000 0.55591 9 3PZ 0.48297 0.00000 0.00000 0.11675 0.00000 10 4S 0.00000 -0.20650 -0.89869 0.00000 -1.95719 11 4PX 0.00000 0.01801 0.50041 0.00000 -0.69820 12 4PY 0.00000 -0.42256 0.41741 0.00000 1.55095 13 4PZ -0.66930 0.00000 0.00000 -0.42328 0.00000 14 5S 0.00000 -0.19016 -0.14325 0.00000 0.20315 15 5PX 0.00000 -0.05967 0.07597 0.00000 -0.18650 16 5PY 0.00000 0.17315 0.14669 0.00000 -0.16313 17 5PZ 0.06560 0.00000 0.00000 -0.25044 0.00000 18 6D 0 0.00000 -0.01833 -0.09088 0.00000 0.07502 19 6D+1 -0.05179 0.00000 0.00000 0.07948 0.00000 20 6D-1 -0.04245 0.00000 0.00000 0.03806 0.00000 21 6D+2 0.00000 -0.08699 0.00211 0.00000 -0.12416 22 6D-2 0.00000 0.03580 -0.15083 0.00000 0.05692 23 7D 0 0.00000 0.21517 0.95386 0.00000 -0.01457 24 7D+1 0.70690 0.00000 0.00000 0.05712 0.00000 25 7D-1 0.65897 0.00000 0.00000 0.26986 0.00000 26 7D+2 0.00000 0.86175 -0.10031 0.00000 0.79824 27 7D-2 0.00000 -0.02662 0.44118 0.00000 -0.26895 28 2 O 1S 0.00000 0.00465 0.01274 0.00000 0.03436 29 2S 0.00000 0.00713 0.02570 0.00000 0.07458 30 2PX 0.00000 0.00702 -0.06643 0.00000 0.03418 31 2PY 0.00000 -0.04891 -0.00603 0.00000 -0.02680 32 2PZ -0.02534 0.00000 0.00000 -0.00768 0.00000 33 3S 0.00000 -0.02149 -0.25119 0.00000 -0.78071 34 3PX 0.00000 -0.08704 -0.04106 0.00000 -0.06856 35 3PY 0.00000 0.09486 -0.03872 0.00000 -0.08946 36 3PZ -0.09892 0.00000 0.00000 -0.02293 0.00000 37 4S 0.00000 0.26936 1.06780 0.00000 2.45301 38 4PX 0.00000 -0.02392 0.54940 0.00000 0.00323 39 4PY 0.00000 0.32374 0.88242 0.00000 1.69927 40 4PZ 0.82778 0.00000 0.00000 -0.11351 0.00000 41 5S 0.00000 -0.05008 0.59172 0.00000 0.93837 42 5PX 0.00000 -0.11148 -0.07175 0.00000 0.22167 43 5PY 0.00000 -0.10835 0.16458 0.00000 0.18406 44 5PZ -0.04388 0.00000 0.00000 0.10455 0.00000 45 6D 0 0.00000 -0.00446 -0.01135 0.00000 -0.00392 46 6D+1 -0.00763 0.00000 0.00000 -0.00381 0.00000 47 6D-1 0.01008 0.00000 0.00000 0.00838 0.00000 48 6D+2 0.00000 0.00110 -0.00036 0.00000 -0.01343 49 6D-2 0.00000 -0.00885 0.00144 0.00000 0.00826 50 7D 0 0.00000 -0.10712 -0.53673 0.00000 -0.42402 51 7D+1 0.31249 0.00000 0.00000 -0.73575 0.00000 52 7D-1 0.54067 0.00000 0.00000 0.56843 0.00000 53 7D+2 0.00000 -0.22604 0.26813 0.00000 -0.43326 54 7D-2 0.00000 -0.30130 0.65057 0.00000 0.18286 55 3 H 1S 0.00000 -0.01730 0.21899 0.00000 -0.37698 56 2S 0.00000 -0.02284 -0.78195 0.00000 0.57829 57 3S 0.00000 0.26462 0.33760 0.00000 -0.57950 58 4PX 0.00000 -0.14879 -0.26500 0.00000 -0.15789 59 4PY 0.00000 0.21254 -0.70551 0.00000 -0.23718 60 4PZ -0.56253 0.00000 0.00000 0.78407 0.00000 61 4 H 1S 0.00000 -0.11241 0.21290 0.00000 -0.64290 62 2S 0.00000 -0.27108 0.72514 0.00000 0.06170 63 3S 0.00000 -0.02267 0.30500 0.00000 -1.09267 64 4PX 0.00000 -0.03981 0.34207 0.00000 -0.67325 65 4PY 0.00000 0.79191 -0.07106 0.00000 0.11684 66 4PZ 0.72120 0.00000 0.00000 0.18042 0.00000 67 5 H 1S -0.04537 0.02423 -0.23751 0.41328 0.18597 68 2S -0.49615 -0.09318 -0.24732 -0.61808 0.01460 69 3S 0.23032 0.18632 -0.28678 0.79037 0.24429 70 4PX -0.12923 -0.23883 0.27426 -0.11833 0.05137 71 4PY -0.04077 0.60706 0.37086 -0.25561 -0.12366 72 4PZ 0.47202 -0.07721 -0.01074 -0.03122 -0.11620 73 6 H 1S 0.04537 0.02423 -0.23751 -0.41328 0.18597 74 2S 0.49615 -0.09318 -0.24732 0.61808 0.01460 75 3S -0.23032 0.18632 -0.28678 -0.79037 0.24429 76 4PX 0.12923 -0.23883 0.27426 0.11833 0.05137 77 4PY 0.04077 0.60706 0.37086 0.25561 -0.12366 78 4PZ 0.47202 0.07721 0.01074 -0.03122 0.11620 51 52 53 54 55 V V V V V Eigenvalues -- 2.17876 2.20028 2.30847 2.38895 2.41037 1 1 C 1S 0.00000 -0.01025 -0.06555 -0.01295 0.00000 2 2S 0.00000 -0.02085 -0.12887 -0.02370 0.00000 3 2PX 0.00000 0.32129 -0.12231 -0.13280 0.00000 4 2PY 0.00000 0.35065 0.06325 -0.03003 0.00000 5 2PZ 0.40112 0.00000 0.00000 0.00000 -0.08272 6 3S 0.00000 0.21402 0.68426 0.09642 0.00000 7 3PX 0.00000 0.17257 -0.16980 0.25568 0.00000 8 3PY 0.00000 0.62459 -0.48016 -0.29943 0.00000 9 3PZ 0.57093 0.00000 0.00000 0.00000 0.25576 10 4S 0.00000 -1.48312 1.32326 0.33446 0.00000 11 4PX 0.00000 0.51149 -0.28967 -0.31105 0.00000 12 4PY 0.00000 1.79309 -0.12030 -0.25174 0.00000 13 4PZ 1.21719 0.00000 0.00000 0.00000 -0.40287 14 5S 0.00000 0.31019 0.82992 0.35031 0.00000 15 5PX 0.00000 0.14461 -0.07586 0.08872 0.00000 16 5PY 0.00000 -0.02492 0.26221 0.01122 0.00000 17 5PZ 0.21360 0.00000 0.00000 0.00000 -0.02133 18 6D 0 0.00000 -0.12162 -0.00571 0.02578 0.00000 19 6D+1 -0.12039 0.00000 0.00000 0.00000 0.03664 20 6D-1 -0.14655 0.00000 0.00000 0.00000 -0.06959 21 6D+2 0.00000 -0.05404 -0.05449 0.03265 0.00000 22 6D-2 0.00000 -0.01799 0.01540 -0.10692 0.00000 23 7D 0 0.00000 0.58325 -0.09378 -0.73765 0.00000 24 7D+1 0.92441 0.00000 0.00000 0.00000 -0.98761 25 7D-1 0.98334 0.00000 0.00000 0.00000 1.28705 26 7D+2 0.00000 0.52258 0.12202 0.07601 0.00000 27 7D-2 0.00000 0.42171 -0.35361 1.40512 0.00000 28 2 O 1S 0.00000 0.02122 -0.02653 -0.00055 0.00000 29 2S 0.00000 0.04508 -0.05898 0.00111 0.00000 30 2PX 0.00000 0.02643 -0.02535 0.05081 0.00000 31 2PY 0.00000 -0.02676 0.01037 -0.02104 0.00000 32 2PZ -0.00812 0.00000 0.00000 0.00000 0.00534 33 3S 0.00000 -0.53812 0.62003 -0.01461 0.00000 34 3PX 0.00000 0.11336 0.07354 -0.13000 0.00000 35 3PY 0.00000 -0.09869 0.12984 0.02838 0.00000 36 3PZ 0.02368 0.00000 0.00000 0.00000 -0.05728 37 4S 0.00000 2.64114 -1.09662 -0.50101 0.00000 38 4PX 0.00000 0.21750 -0.09801 0.97220 0.00000 39 4PY 0.00000 1.27950 -0.96008 -0.37861 0.00000 40 4PZ 0.00899 0.00000 0.00000 0.00000 0.85905 41 5S 0.00000 0.99288 0.00328 0.30086 0.00000 42 5PX 0.00000 0.00954 -0.04700 0.04217 0.00000 43 5PY 0.00000 0.32853 0.30581 0.02619 0.00000 44 5PZ -0.14450 0.00000 0.00000 0.00000 -0.08788 45 6D 0 0.00000 -0.00543 0.00539 0.00489 0.00000 46 6D+1 -0.00740 0.00000 0.00000 0.00000 0.01277 47 6D-1 -0.00418 0.00000 0.00000 0.00000 0.01424 48 6D+2 0.00000 -0.01579 0.00947 0.00544 0.00000 49 6D-2 0.00000 -0.00241 -0.00042 0.01145 0.00000 50 7D 0 0.00000 -0.43805 0.40853 0.07117 0.00000 51 7D+1 -0.59762 0.00000 0.00000 0.00000 0.42878 52 7D-1 0.27106 0.00000 0.00000 0.00000 0.61713 53 7D+2 0.00000 -0.64582 0.42399 0.47032 0.00000 54 7D-2 0.00000 -0.21862 -0.05555 0.65254 0.00000 55 3 H 1S 0.00000 -0.02069 0.32858 -0.50762 0.00000 56 2S 0.00000 -0.33852 -0.48881 0.37803 0.00000 57 3S 0.00000 -0.16832 0.40585 -0.59972 0.00000 58 4PX 0.00000 0.34389 0.12676 -0.16632 0.00000 59 4PY 0.00000 0.25294 -0.00378 -0.23240 0.00000 60 4PZ 0.47117 0.00000 0.00000 0.00000 -0.24473 61 4 H 1S 0.00000 0.06699 -0.72823 -0.11402 0.00000 62 2S 0.00000 0.25034 0.36599 0.37437 0.00000 63 3S 0.00000 0.14438 -1.21205 -0.25453 0.00000 64 4PX 0.00000 0.11824 -0.58220 0.33348 0.00000 65 4PY 0.00000 -0.00555 0.03171 0.73925 0.00000 66 4PZ -0.02634 0.00000 0.00000 0.00000 -0.85529 67 5 H 1S -0.46714 -0.40064 -0.60874 -0.16978 0.05564 68 2S -0.85299 -0.03840 0.85732 0.25844 -0.12114 69 3S -0.82491 -0.80739 -0.90201 -0.25431 0.21615 70 4PX 0.36480 0.14395 0.15889 -0.48760 0.58203 71 4PY 0.16175 0.01345 0.18711 -0.35969 -0.61270 72 4PZ 0.65803 0.58463 0.08751 0.47225 0.07894 73 6 H 1S 0.46714 -0.40064 -0.60874 -0.16978 -0.05564 74 2S 0.85299 -0.03840 0.85732 0.25844 0.12114 75 3S 0.82491 -0.80739 -0.90201 -0.25431 -0.21615 76 4PX -0.36480 0.14395 0.15889 -0.48760 -0.58203 77 4PY -0.16175 0.01345 0.18711 -0.35969 0.61270 78 4PZ 0.65803 -0.58463 -0.08751 -0.47225 0.07894 56 57 58 59 60 V V V V V Eigenvalues -- 2.56396 2.62790 2.66165 2.78758 2.96703 1 1 C 1S -0.02498 0.00000 0.02438 -0.05578 -0.05240 2 2S -0.05188 0.00000 0.05672 -0.14750 -0.13530 3 2PX 0.25829 0.00000 -0.14106 -0.23751 0.09099 4 2PY 0.00597 0.00000 -0.01053 -0.12199 0.20483 5 2PZ 0.00000 -0.12952 0.00000 0.00000 0.00000 6 3S 0.36702 0.00000 -0.42032 1.01813 0.91348 7 3PX 0.82084 0.00000 1.19430 0.33620 -0.14445 8 3PY -0.11605 0.00000 0.07522 0.80048 -0.18926 9 3PZ 0.00000 -1.24409 0.00000 0.00000 0.00000 10 4S 0.64660 0.00000 -0.94047 3.36291 3.37535 11 4PX 1.18865 0.00000 0.70703 -0.19516 0.13809 12 4PY 0.05594 0.00000 0.01278 -0.14625 -0.46739 13 4PZ 0.00000 -1.30077 0.00000 0.00000 0.00000 14 5S 0.39093 0.00000 -0.35680 -0.36950 0.05238 15 5PX -0.25487 0.00000 -0.44149 -0.12557 0.07916 16 5PY -0.12597 0.00000 0.13724 -0.10639 -0.19324 17 5PZ 0.00000 0.47298 0.00000 0.00000 0.00000 18 6D 0 0.09219 0.00000 -0.00162 -0.07620 -0.01784 19 6D+1 0.00000 -0.07366 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.00071 0.00000 0.00000 0.00000 21 6D+2 0.01797 0.00000 -0.03668 -0.14149 0.10492 22 6D-2 0.02649 0.00000 -0.08079 -0.10297 0.03995 23 7D 0 0.72486 0.00000 0.18051 -0.06597 0.16904 24 7D+1 0.00000 -0.57470 0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.22015 0.00000 0.00000 0.00000 26 7D+2 -0.53994 0.00000 -0.13639 0.31722 -0.29346 27 7D-2 0.03200 0.00000 0.42641 0.32715 -0.07296 28 2 O 1S 0.01506 0.00000 -0.01419 0.00660 -0.03113 29 2S 0.03412 0.00000 -0.03128 0.00638 -0.06277 30 2PX -0.04691 0.00000 -0.00613 -0.14966 0.22724 31 2PY 0.03471 0.00000 -0.00551 0.00059 -0.11669 32 2PZ 0.00000 0.01385 0.00000 0.00000 0.00000 33 3S -0.13088 0.00000 0.12315 0.20276 0.37665 34 3PX -0.49880 0.00000 0.44988 -0.18752 0.37367 35 3PY 0.24761 0.00000 -0.18876 0.18429 -0.07692 36 3PZ 0.00000 -0.04701 0.00000 0.00000 0.00000 37 4S -1.99310 0.00000 1.78156 -1.81423 0.92416 38 4PX -1.41295 0.00000 1.01272 -0.79851 1.73606 39 4PY -0.09389 0.00000 -0.02669 -0.12833 -1.59740 40 4PZ 0.00000 0.30724 0.00000 0.00000 0.00000 41 5S 0.56431 0.00000 -0.84411 -0.54168 -2.20268 42 5PX 0.46130 0.00000 -0.68830 0.26518 -0.85173 43 5PY -0.16707 0.00000 0.30307 -0.41123 -0.00820 44 5PZ 0.00000 -0.01119 0.00000 0.00000 0.00000 45 6D 0 0.00097 0.00000 0.00867 -0.00191 0.00563 46 6D+1 0.00000 -0.00676 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00220 0.00000 0.00000 0.00000 48 6D+2 0.02135 0.00000 -0.01719 0.00726 0.00893 49 6D-2 -0.00914 0.00000 0.01581 -0.00743 0.00995 50 7D 0 0.26330 0.00000 -0.23063 0.47994 -0.47827 51 7D+1 0.00000 -0.04113 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.25200 0.00000 0.00000 0.00000 53 7D+2 -0.06958 0.00000 0.13930 -0.40328 1.15838 54 7D-2 0.00628 0.00000 -0.17990 0.47267 -0.60048 55 3 H 1S -0.62203 0.00000 0.61143 0.71680 -0.69154 56 2S 3.02249 0.00000 -2.88503 0.87785 -2.52349 57 3S -1.48367 0.00000 1.96536 -0.06923 1.33288 58 4PX -1.20887 0.00000 1.00496 -0.78497 1.38434 59 4PY 0.48992 0.00000 -0.43619 0.19902 -0.55911 60 4PZ 0.00000 0.09758 0.00000 0.00000 0.00000 61 4 H 1S -0.66742 0.00000 -0.92753 0.44655 0.31274 62 2S 2.37851 0.00000 2.94784 -1.80557 -1.11296 63 3S -0.60575 0.00000 -1.06863 0.11289 0.03349 64 4PX 0.61092 0.00000 0.94154 -0.64287 -0.50467 65 4PY -0.42670 0.00000 -0.23854 0.23647 0.04325 66 4PZ 0.00000 0.12862 0.00000 0.00000 0.00000 67 5 H 1S 0.25360 -0.95170 0.39742 0.53391 0.42947 68 2S -1.23857 2.84932 -0.96703 -2.05450 -1.55404 69 3S 0.02767 -0.88727 0.67899 0.46929 0.19312 70 4PX 0.36627 -0.41807 -0.17883 0.20159 0.33757 71 4PY 0.23695 -0.49348 0.11963 0.10971 0.30436 72 4PZ 0.34461 -0.65115 0.28002 0.75733 0.38386 73 6 H 1S 0.25360 0.95170 0.39742 0.53391 0.42947 74 2S -1.23857 -2.84932 -0.96703 -2.05450 -1.55404 75 3S 0.02767 0.88727 0.67899 0.46929 0.19312 76 4PX 0.36627 0.41807 -0.17883 0.20159 0.33757 77 4PY 0.23695 0.49348 0.11963 0.10971 0.30436 78 4PZ -0.34461 -0.65115 -0.28002 -0.75733 -0.38386 61 62 63 64 65 V V V V V Eigenvalues -- 3.13900 3.25615 3.25710 3.33589 3.37354 1 1 C 1S 0.00000 0.00000 0.00113 -0.00065 -0.00104 2 2S 0.00000 0.00000 0.00551 -0.00392 -0.00264 3 2PX 0.00000 0.00000 -0.90856 0.45981 -0.29388 4 2PY 0.00000 0.00000 0.10636 -0.52658 -0.99532 5 2PZ -1.14164 0.03258 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.05887 0.12727 0.23450 7 3PX 0.00000 0.00000 1.90135 -0.86445 0.58680 8 3PY 0.00000 0.00000 -0.21487 1.02697 1.92425 9 3PZ 2.22930 0.02705 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.20408 -1.16210 -2.22176 11 4PX 0.00000 0.00000 0.79679 0.20736 0.13096 12 4PY 0.00000 0.00000 -0.18516 0.74916 1.37222 13 4PZ 0.47031 0.42978 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.16362 -0.23472 -0.12764 15 5PX 0.00000 0.00000 -0.08712 0.07635 0.00284 16 5PY 0.00000 0.00000 -0.05695 0.01456 -0.09376 17 5PZ -0.13421 0.06887 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.58124 -0.47887 -0.26213 19 6D+1 -0.44136 -0.75188 0.00000 0.00000 0.00000 20 6D-1 -0.36475 0.85256 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.50790 -0.22849 -0.40086 22 6D-2 0.00000 0.00000 0.26966 0.81164 -0.49889 23 7D 0 0.00000 0.00000 0.99075 0.33121 0.96507 24 7D+1 0.90080 0.48125 0.00000 0.00000 0.00000 25 7D-1 0.61873 -0.42583 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.86130 0.70321 0.85919 27 7D-2 0.00000 0.00000 -0.03065 -0.47331 0.28635 28 2 O 1S 0.00000 0.00000 0.00181 0.00149 -0.00110 29 2S 0.00000 0.00000 0.00509 0.00240 0.00244 30 2PX 0.00000 0.00000 -0.00161 0.05000 0.09834 31 2PY 0.00000 0.00000 0.03928 -0.02712 0.02233 32 2PZ -0.01414 0.03646 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.01163 -0.14484 -0.34538 34 3PX 0.00000 0.00000 -0.05609 -0.03215 0.07265 35 3PY 0.00000 0.00000 0.00122 0.10192 0.15237 36 3PZ 0.09047 -0.05240 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 -0.92089 1.81511 3.42790 38 4PX 0.00000 0.00000 -1.01186 0.37897 0.50247 39 4PY 0.00000 0.00000 -0.12886 0.90029 1.32615 40 4PZ -0.27118 -0.14349 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 -0.24501 -0.07168 0.19462 42 5PX 0.00000 0.00000 0.06857 -0.41546 -0.12427 43 5PY 0.00000 0.00000 -0.11194 0.07133 0.05181 44 5PZ 0.09812 -0.11976 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 -0.00470 0.00126 -0.00525 46 6D+1 -0.01478 -0.00460 0.00000 0.00000 0.00000 47 6D-1 -0.02440 0.01000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00499 0.00310 0.01745 49 6D-2 0.00000 0.00000 -0.02811 0.03752 -0.02312 50 7D 0 0.00000 0.00000 0.00568 -0.12514 -0.44851 51 7D+1 -0.15634 -0.06484 0.00000 0.00000 0.00000 52 7D-1 -0.28125 0.00586 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.11543 0.05035 -0.03657 54 7D-2 0.00000 0.00000 -0.31070 0.23699 -0.40606 55 3 H 1S 0.00000 0.00000 -0.17129 0.05405 -0.44249 56 2S 0.00000 0.00000 1.16648 -0.59516 -0.53821 57 3S 0.00000 0.00000 -0.27535 0.59577 0.15486 58 4PX 0.00000 0.00000 -0.25554 0.07407 0.41427 59 4PY 0.00000 0.00000 0.31702 -0.37205 0.01916 60 4PZ 0.03772 0.02434 0.00000 0.00000 0.00000 61 4 H 1S 0.00000 0.00000 0.13423 -0.22653 -0.03898 62 2S 0.00000 0.00000 1.84621 -0.44187 0.32589 63 3S 0.00000 0.00000 -0.25909 0.25042 0.07011 64 4PX 0.00000 0.00000 0.37142 -0.16955 -0.04458 65 4PY 0.00000 0.00000 -0.29246 -0.03043 -0.27689 66 4PZ -0.19946 -0.01531 0.00000 0.00000 0.00000 67 5 H 1S -0.13804 0.06162 -0.09834 0.04012 -0.18826 68 2S -1.48689 -0.28322 -0.66213 -0.06326 -0.43966 69 3S 0.33136 -0.11387 0.09024 0.06240 0.17528 70 4PX 0.23098 0.01932 0.02117 0.03713 0.11453 71 4PY 0.24691 0.06365 0.16053 -0.07115 -0.04624 72 4PZ 0.24353 0.02979 0.11637 0.01499 0.11455 73 6 H 1S 0.13804 -0.06162 -0.09834 0.04012 -0.18826 74 2S 1.48689 0.28322 -0.66213 -0.06326 -0.43966 75 3S -0.33136 0.11387 0.09024 0.06240 0.17528 76 4PX -0.23098 -0.01932 0.02117 0.03713 0.11453 77 4PY -0.24691 -0.06365 0.16053 -0.07115 -0.04624 78 4PZ 0.24353 0.02979 -0.11637 -0.01499 -0.11455 66 67 68 69 70 V V V V V Eigenvalues -- 3.78782 4.17527 4.21142 4.98242 5.34739 1 1 C 1S -0.02013 0.00000 0.00053 0.00000 0.01084 2 2S -0.03865 0.00000 0.00091 0.00000 -0.00265 3 2PX 0.08407 0.00000 -0.75236 0.00000 0.02127 4 2PY -0.73013 0.00000 -0.06984 0.00000 -0.35309 5 2PZ 0.00000 -0.72513 0.00000 0.04070 0.00000 6 3S 0.29437 0.00000 0.00645 0.00000 0.13185 7 3PX -0.22335 0.00000 2.70905 0.00000 -0.04355 8 3PY 2.21616 0.00000 0.18348 0.00000 1.08213 9 3PZ 0.00000 2.60047 0.00000 -0.09925 0.00000 10 4S -0.60737 0.00000 -0.12827 0.00000 -0.15796 11 4PX -0.05359 0.00000 0.38196 0.00000 0.17341 12 4PY 0.09719 0.00000 0.11410 0.00000 0.30570 13 4PZ 0.00000 0.31171 0.00000 0.16948 0.00000 14 5S -0.30979 0.00000 0.02055 0.00000 0.12130 15 5PX 0.02154 0.00000 -0.14810 0.00000 -0.09882 16 5PY -0.01817 0.00000 -0.03341 0.00000 -0.14607 17 5PZ 0.00000 -0.15262 0.00000 -0.17986 0.00000 18 6D 0 0.51395 0.00000 0.75957 0.00000 0.15625 19 6D+1 0.00000 0.85479 0.00000 -0.05056 0.00000 20 6D-1 0.00000 0.77070 0.00000 0.00702 0.00000 21 6D+2 0.77333 0.00000 -0.56519 0.00000 0.29403 22 6D-2 0.12039 0.00000 0.62837 0.00000 0.03945 23 7D 0 -0.03927 0.00000 0.51913 0.00000 0.24892 24 7D+1 0.00000 0.39915 0.00000 0.01840 0.00000 25 7D-1 0.00000 0.22182 0.00000 -0.02123 0.00000 26 7D+2 0.19095 0.00000 -0.25300 0.00000 0.29907 27 7D-2 -0.02681 0.00000 0.15967 0.00000 -0.03622 28 2 O 1S -0.00227 0.00000 -0.00362 0.00000 -0.00759 29 2S 0.00787 0.00000 -0.00664 0.00000 -0.01043 30 2PX 0.03851 0.00000 0.01371 0.00000 -0.93097 31 2PY 0.48454 0.00000 -0.01633 0.00000 -0.81652 32 2PZ 0.00000 -0.04097 0.00000 -1.27544 0.00000 33 3S -0.40112 0.00000 0.01975 0.00000 -0.14946 34 3PX 0.04489 0.00000 0.05298 0.00000 1.37353 35 3PY -0.47077 0.00000 0.03084 0.00000 1.02843 36 3PZ 0.00000 0.05860 0.00000 1.55163 0.00000 37 4S 2.03427 0.00000 0.36164 0.00000 1.89510 38 4PX 0.37504 0.00000 -0.10843 0.00000 -0.24528 39 4PY 1.62121 0.00000 -0.05774 0.00000 -0.01665 40 4PZ 0.00000 -0.26363 0.00000 -0.95346 0.00000 41 5S -0.37696 0.00000 -0.17431 0.00000 -0.68467 42 5PX -0.16929 0.00000 -0.02353 0.00000 0.09937 43 5PY -0.37594 0.00000 0.03965 0.00000 0.07771 44 5PZ 0.00000 0.08736 0.00000 0.42040 0.00000 45 6D 0 0.00277 0.00000 -0.01181 0.00000 -0.03361 46 6D+1 0.00000 -0.02075 0.00000 -0.00050 0.00000 47 6D-1 0.00000 -0.01405 0.00000 -0.02036 0.00000 48 6D+2 0.00568 0.00000 0.01186 0.00000 -0.02099 49 6D-2 0.02003 0.00000 -0.02546 0.00000 -0.01420 50 7D 0 -0.46606 0.00000 -0.10317 0.00000 -0.33046 51 7D+1 0.00000 -0.07181 0.00000 0.00529 0.00000 52 7D-1 0.00000 -0.15866 0.00000 -0.01835 0.00000 53 7D+2 -0.59880 0.00000 0.09017 0.00000 -0.04056 54 7D-2 0.04565 0.00000 -0.28274 0.00000 -0.17713 55 3 H 1S 0.12228 0.00000 -0.07927 0.00000 -0.23566 56 2S -0.68492 0.00000 -0.21452 0.00000 -0.71276 57 3S 0.38898 0.00000 0.15274 0.00000 0.27530 58 4PX 0.20187 0.00000 0.17255 0.00000 0.51348 59 4PY -0.20797 0.00000 0.00872 0.00000 -0.23246 60 4PZ 0.00000 0.03321 0.00000 -0.02629 0.00000 61 4 H 1S -0.05776 0.00000 0.33705 0.00000 -0.04366 62 2S -0.74772 0.00000 2.04133 0.00000 -0.21753 63 3S 0.38411 0.00000 -0.44720 0.00000 0.04798 64 4PX -0.50157 0.00000 1.26618 0.00000 -0.20135 65 4PY 0.07141 0.00000 -0.51498 0.00000 -0.02821 66 4PZ 0.00000 -0.17052 0.00000 -0.00848 0.00000 67 5 H 1S -0.03244 -0.26745 -0.16359 0.00931 -0.04087 68 2S -0.54416 -1.61888 -1.00199 -0.02107 -0.37034 69 3S 0.37080 0.36181 0.22608 0.01406 0.07333 70 4PX 0.21491 0.55413 0.18287 -0.01749 0.08957 71 4PY 0.08096 0.49999 0.29803 -0.03988 0.01864 72 4PZ 0.42247 0.85965 0.58248 -0.04385 0.15720 73 6 H 1S -0.03244 0.26745 -0.16359 -0.00931 -0.04087 74 2S -0.54416 1.61888 -1.00199 0.02107 -0.37034 75 3S 0.37080 -0.36181 0.22608 -0.01406 0.07333 76 4PX 0.21491 -0.55413 0.18287 0.01749 0.08957 77 4PY 0.08096 -0.49999 0.29803 0.03988 0.01864 78 4PZ -0.42247 0.85965 -0.58248 -0.04385 -0.15720 71 72 73 74 75 V V V V V Eigenvalues -- 5.73142 6.86528 6.95581 6.99467 7.13056 1 1 C 1S -0.01640 0.00000 0.00296 0.00000 0.00572 2 2S -0.00469 0.00000 0.00326 0.00000 0.00722 3 2PX 0.02862 0.00000 0.00513 0.00000 -0.14018 4 2PY 0.25799 0.00000 -0.05888 0.00000 -0.01830 5 2PZ 0.00000 -0.05159 0.00000 -0.09150 0.00000 6 3S -0.04817 0.00000 0.01466 0.00000 -0.02541 7 3PX -0.07869 0.00000 0.02243 0.00000 0.52988 8 3PY -0.83543 0.00000 0.30942 0.00000 0.20484 9 3PZ 0.00000 0.21348 0.00000 0.35796 0.00000 10 4S 0.01167 0.00000 -0.75272 0.00000 -0.61750 11 4PX 0.08045 0.00000 0.02961 0.00000 0.41156 12 4PY -0.09920 0.00000 0.43083 0.00000 0.31647 13 4PZ 0.00000 0.21452 0.00000 0.39892 0.00000 14 5S 0.02801 0.00000 -0.18136 0.00000 -0.07265 15 5PX -0.04763 0.00000 -0.01741 0.00000 -0.05712 16 5PY -0.01028 0.00000 0.04543 0.00000 -0.00196 17 5PZ 0.00000 -0.04156 0.00000 -0.03711 0.00000 18 6D 0 -0.18884 0.00000 0.01063 0.00000 0.02287 19 6D+1 0.00000 -0.01032 0.00000 0.00994 0.00000 20 6D-1 0.00000 0.02584 0.00000 -0.00050 0.00000 21 6D+2 -0.30362 0.00000 0.01797 0.00000 0.00675 22 6D-2 0.00415 0.00000 0.01411 0.00000 -0.02542 23 7D 0 -0.10491 0.00000 0.25607 0.00000 0.37846 24 7D+1 0.00000 0.31768 0.00000 0.21922 0.00000 25 7D-1 0.00000 0.12542 0.00000 -0.27816 0.00000 26 7D+2 -0.19788 0.00000 0.05880 0.00000 -0.05987 27 7D-2 -0.00504 0.00000 0.21400 0.00000 -0.24049 28 2 O 1S -0.01214 0.00000 0.00207 0.00000 0.00131 29 2S -0.02363 0.00000 0.00512 0.00000 0.00369 30 2PX -0.89332 0.00000 -0.04557 0.00000 -0.06539 31 2PY 0.88769 0.00000 0.00099 0.00000 -0.01104 32 2PZ 0.00000 0.00254 0.00000 -0.03552 0.00000 33 3S 0.16822 0.00000 -0.17228 0.00000 -0.11250 34 3PX 1.50447 0.00000 0.11110 0.00000 0.14469 35 3PY -1.33120 0.00000 -0.02699 0.00000 0.00234 36 3PZ 0.00000 -0.00531 0.00000 0.07974 0.00000 37 4S 0.62784 0.00000 1.20427 0.00000 0.68746 38 4PX 0.19131 0.00000 0.65098 0.00000 -0.23598 39 4PY -0.12529 0.00000 0.32145 0.00000 0.20211 40 4PZ 0.00000 -0.08466 0.00000 -0.34730 0.00000 41 5S -0.36100 0.00000 0.29347 0.00000 0.10916 42 5PX -0.02366 0.00000 -0.15088 0.00000 -0.06734 43 5PY -0.03364 0.00000 0.22245 0.00000 0.11385 44 5PZ 0.00000 0.00433 0.00000 -0.00473 0.00000 45 6D 0 0.00072 0.00000 1.07440 0.00000 0.35902 46 6D+1 0.00000 1.12852 0.00000 0.19179 0.00000 47 6D-1 0.00000 -0.19395 0.00000 1.14080 0.00000 48 6D+2 0.10092 0.00000 -0.31478 0.00000 0.20812 49 6D-2 -0.04115 0.00000 -0.28709 0.00000 1.10046 50 7D 0 -0.16392 0.00000 -0.75407 0.00000 -0.31664 51 7D+1 0.00000 -0.66996 0.00000 -0.12145 0.00000 52 7D-1 0.00000 0.12719 0.00000 -0.74812 0.00000 53 7D+2 0.60790 0.00000 0.25830 0.00000 -0.16604 54 7D-2 -0.31187 0.00000 0.11870 0.00000 -0.88506 55 3 H 1S -0.47647 0.00000 -0.11423 0.00000 -0.13306 56 2S -1.21363 0.00000 -0.89920 0.00000 -0.18138 57 3S 0.36677 0.00000 0.40581 0.00000 0.17022 58 4PX 0.94333 0.00000 0.17707 0.00000 0.13995 59 4PY -0.30318 0.00000 -0.17652 0.00000 0.17682 60 4PZ 0.00000 0.19645 0.00000 0.00952 0.00000 61 4 H 1S 0.05104 0.00000 0.01514 0.00000 0.04440 62 2S 0.18777 0.00000 0.19666 0.00000 0.53612 63 3S -0.00056 0.00000 -0.06311 0.00000 -0.02555 64 4PX 0.10492 0.00000 0.03342 0.00000 0.12266 65 4PY 0.05477 0.00000 0.01798 0.00000 -0.19915 66 4PZ 0.00000 0.06231 0.00000 0.02263 0.00000 67 5 H 1S 0.05513 -0.03149 -0.01320 -0.00345 -0.03335 68 2S 0.19240 -0.34518 -0.16721 -0.28992 -0.21278 69 3S -0.00433 0.04837 0.04220 -0.02326 0.02997 70 4PX -0.07307 0.00701 0.05345 0.00463 0.06297 71 4PY -0.00274 0.04743 0.00627 0.15712 0.09572 72 4PZ -0.12893 0.08728 0.03838 0.04975 0.02362 73 6 H 1S 0.05513 0.03149 -0.01320 0.00345 -0.03335 74 2S 0.19240 0.34518 -0.16721 0.28992 -0.21278 75 3S -0.00433 -0.04837 0.04220 0.02326 0.02997 76 4PX -0.07307 -0.00701 0.05345 -0.00463 0.06297 77 4PY -0.00274 -0.04743 0.00627 -0.15712 0.09572 78 4PZ 0.12893 0.08728 -0.03838 0.04975 -0.02362 76 77 78 V V V Eigenvalues -- 7.29949 23.96294 49.90948 1 1 C 1S -0.03057 -2.03959 -0.00999 2 2S -0.02732 2.24728 0.01683 3 2PX -0.04004 -0.00269 0.00098 4 2PY 0.08644 0.00271 -0.00467 5 2PZ 0.00000 0.00000 0.00000 6 3S 0.24834 -0.78227 -0.02124 7 3PX 0.18599 0.01895 -0.00394 8 3PY -0.86112 -0.02904 0.07615 9 3PZ 0.00000 0.00000 0.00000 10 4S 1.58449 0.00077 -0.30597 11 4PX 0.12849 0.01073 0.00218 12 4PY -0.67624 -0.04251 0.14337 13 4PZ 0.00000 0.00000 0.00000 14 5S 0.23278 0.16212 0.05389 15 5PX -0.02925 -0.00314 -0.00120 16 5PY -0.01799 0.01133 -0.05544 17 5PZ 0.00000 0.00000 0.00000 18 6D 0 -0.09116 0.00034 0.00226 19 6D+1 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 21 6D+2 -0.17643 -0.00073 0.00710 22 6D-2 -0.00638 -0.00102 -0.00130 23 7D 0 -0.01102 -0.02391 0.02237 24 7D+1 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 26 7D+2 -0.39724 -0.03438 0.04080 27 7D-2 0.02090 -0.01370 0.00572 28 2 O 1S -0.01059 0.00767 -2.24717 29 2S -0.01803 -0.00027 2.34265 30 2PX -0.08366 0.00401 0.01179 31 2PY 0.12645 -0.02406 -0.00432 32 2PZ 0.00000 0.00000 0.00000 33 3S 0.27209 -0.08548 -0.33397 34 3PX 0.17916 -0.00997 -0.04791 35 3PY -0.15705 0.01803 0.00675 36 3PZ 0.00000 0.00000 0.00000 37 4S -0.87603 0.17068 0.44832 38 4PX 0.36317 -0.03960 -0.03011 39 4PY -1.29152 0.18220 0.19402 40 4PZ 0.00000 0.00000 0.00000 41 5S -1.18132 -0.10456 -0.12047 42 5PX -0.29220 0.00906 0.00313 43 5PY -0.05130 -0.07236 -0.00978 44 5PZ 0.00000 0.00000 0.00000 45 6D 0 -0.25238 0.01671 0.00765 46 6D+1 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 48 6D+2 -1.13407 0.03981 0.01133 49 6D-2 0.29038 -0.00280 -0.00099 50 7D 0 0.20454 -0.04982 -0.01201 51 7D+1 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 53 7D+2 1.16113 -0.12837 -0.06667 54 7D-2 -0.32146 0.01135 0.02186 55 3 H 1S -0.25061 0.02417 0.00997 56 2S -0.63578 0.04308 0.07951 57 3S 0.61203 -0.02003 0.00176 58 4PX 0.19908 -0.01598 -0.07538 59 4PY -0.05361 -0.00246 0.01972 60 4PZ 0.00000 0.00000 0.00000 61 4 H 1S 0.04170 -0.01601 -0.00422 62 2S 0.29001 0.28973 0.03063 63 3S -0.19929 -0.11421 0.01788 64 4PX 0.11859 0.16172 0.00128 65 4PY -0.03247 -0.04428 -0.00388 66 4PZ 0.00000 0.00000 0.00000 67 5 H 1S 0.02480 -0.01889 -0.00538 68 2S -0.13547 0.28653 0.03327 69 3S -0.03582 -0.11755 0.01536 70 4PX 0.01296 -0.07525 -0.00217 71 4PY 0.04844 -0.05680 -0.01095 72 4PZ -0.02462 -0.13406 -0.00220 73 6 H 1S 0.02480 -0.01889 -0.00538 74 2S -0.13547 0.28653 0.03327 75 3S -0.03582 -0.11755 0.01536 76 4PX 0.01296 -0.07525 -0.00217 77 4PY 0.04844 -0.05680 -0.01095 78 4PZ 0.02462 0.13406 0.00220 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.65783 2 2S 0.55845 0.48628 3 2PX 0.00036 0.00051 0.09290 4 2PY -0.00523 -0.00730 0.00044 0.06422 5 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.09056 6 3S -0.07705 -0.13541 -0.00212 0.01565 0.00000 7 3PX 0.00032 0.00073 0.12620 0.00165 -0.00000 8 3PY -0.00254 -0.00470 0.00096 0.09110 -0.00000 9 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.12445 10 4S -0.06356 -0.09254 0.00232 0.03330 0.00000 11 4PX -0.00135 -0.00203 0.08488 -0.00280 -0.00000 12 4PY -0.00360 -0.00681 -0.00209 0.04755 -0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.00000 0.07991 14 5S -0.00880 -0.01049 -0.00147 0.00317 0.00000 15 5PX -0.00023 -0.00041 0.00986 -0.00073 -0.00000 16 5PY 0.00014 0.00026 0.00116 0.00333 -0.00000 17 5PZ 0.00000 0.00000 -0.00000 0.00000 0.00813 18 6D 0 0.00009 0.00014 0.00447 0.00404 -0.00000 19 6D+1 -0.00000 -0.00000 0.00000 -0.00000 0.00490 20 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00387 21 6D+2 0.00011 0.00011 -0.00337 0.00627 -0.00000 22 6D-2 -0.00001 -0.00002 0.00307 0.00058 -0.00000 23 7D 0 0.00161 0.00205 -0.00017 0.00465 -0.00000 24 7D+1 -0.00000 -0.00000 0.00000 -0.00000 0.00325 25 7D-1 -0.00000 -0.00000 -0.00000 -0.00000 0.00450 26 7D+2 0.00114 0.00101 -0.00057 0.00569 -0.00000 27 7D-2 0.00115 0.00168 0.00305 0.00251 -0.00000 28 2 O 1S 0.00133 0.00166 -0.00066 0.01004 0.00000 29 2S 0.00189 0.00248 -0.00107 0.01603 0.00000 30 2PX -0.00073 -0.00127 -0.00180 -0.00364 0.00000 31 2PY -0.01707 -0.02696 0.00225 -0.07423 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00090 33 3S -0.00288 -0.00414 0.00315 -0.04619 0.00000 34 3PX -0.00089 -0.00160 -0.00238 -0.00558 0.00000 35 3PY -0.02580 -0.04053 0.00342 -0.11075 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 37 4S 0.00274 0.00619 0.00821 -0.02389 0.00000 38 4PX -0.00150 -0.00278 -0.00463 -0.00837 0.00000 39 4PY -0.01830 -0.02765 0.00183 -0.08520 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00803 41 5S 0.01132 0.01399 0.01177 0.01544 0.00000 42 5PX -0.00075 -0.00138 -0.01268 -0.00450 0.00000 43 5PY 0.00221 0.00190 -0.00082 -0.00796 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.01782 45 6D 0 0.00020 0.00042 0.00019 0.00095 0.00000 46 6D+1 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 47 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00100 48 6D+2 0.00041 0.00088 -0.00025 0.00193 0.00000 49 6D-2 -0.00023 -0.00038 0.00122 -0.00106 -0.00000 50 7D 0 0.00176 0.00228 0.00064 0.00329 -0.00000 51 7D+1 -0.00000 -0.00000 0.00000 -0.00000 0.00058 52 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00496 53 7D+2 0.00350 0.00445 -0.00100 0.00601 -0.00000 54 7D-2 -0.00115 -0.00176 0.00590 -0.00469 -0.00000 55 3 H 1S 0.00289 0.00478 -0.00628 0.01096 0.00000 56 2S 0.00287 0.00466 -0.01471 0.01620 0.00000 57 3S -0.00001 0.00016 -0.01310 0.00699 0.00000 58 4PX -0.00060 -0.00100 -0.00017 -0.00176 0.00000 59 4PY -0.00102 -0.00172 0.00092 -0.00530 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00034 61 4 H 1S -0.01937 -0.03025 -0.07677 0.01904 0.00000 62 2S -0.02799 -0.04043 -0.11344 0.02306 0.00000 63 3S 0.00047 -0.00164 -0.04268 0.00004 0.00000 64 4PX -0.00582 -0.00735 -0.00862 0.00331 -0.00000 65 4PY 0.00127 0.00154 0.00421 0.00171 -0.00000 66 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00546 67 5 H 1S -0.01904 -0.02971 0.03577 0.02456 0.06437 68 2S -0.02831 -0.04090 0.05224 0.03022 0.09372 69 3S 0.00285 0.00228 0.02210 0.01079 0.04382 70 4PX 0.00288 0.00369 0.00227 -0.00136 -0.00491 71 4PY 0.00192 0.00241 -0.00236 0.00147 -0.00423 72 4PZ 0.00512 0.00655 -0.00523 -0.00304 -0.00426 73 6 H 1S -0.01904 -0.02971 0.03577 0.02456 -0.06437 74 2S -0.02831 -0.04090 0.05224 0.03022 -0.09372 75 3S 0.00285 0.00228 0.02210 0.01079 -0.04382 76 4PX 0.00288 0.00369 0.00227 -0.00136 0.00491 77 4PY 0.00192 0.00241 -0.00236 0.00147 0.00423 78 4PZ -0.00512 -0.00655 0.00523 0.00304 -0.00426 6 7 8 9 10 6 3S 0.41074 7 3PX -0.00398 0.17161 8 3PY 0.01290 0.00276 0.12960 9 3PZ 0.00000 -0.00000 -0.00000 0.17145 10 4S 0.22894 0.00310 0.04129 0.00000 0.14365 11 4PX 0.00453 0.11533 -0.00396 -0.00000 0.00518 12 4PY 0.02056 -0.00220 0.06781 -0.00000 0.02547 13 4PZ -0.00000 -0.00000 0.00000 0.10949 -0.00000 14 5S 0.01811 -0.00194 0.00423 0.00000 0.00978 15 5PX 0.00119 0.01341 -0.00108 -0.00000 0.00093 16 5PY -0.00082 0.00159 0.00468 -0.00000 0.00164 17 5PZ -0.00000 -0.00000 0.00000 0.01086 -0.00000 18 6D 0 -0.00045 0.00612 0.00575 -0.00000 0.00173 19 6D+1 0.00000 0.00000 -0.00000 0.00666 -0.00000 20 6D-1 -0.00000 -0.00000 -0.00000 0.00491 0.00000 21 6D+2 -0.00017 -0.00444 0.00883 -0.00000 0.00284 22 6D-2 0.00002 0.00401 0.00095 -0.00000 -0.00006 23 7D 0 -0.00422 -0.00013 0.00673 -0.00000 -0.00057 24 7D+1 -0.00000 0.00000 -0.00000 0.00466 -0.00000 25 7D-1 0.00000 -0.00000 -0.00000 0.00526 0.00000 26 7D+2 -0.00049 -0.00068 0.00808 -0.00000 0.00221 27 7D-2 -0.00433 0.00373 0.00402 -0.00000 -0.00276 28 2 O 1S -0.00242 -0.00067 0.01116 0.00000 0.02106 29 2S -0.00353 -0.00115 0.01892 0.00000 0.02968 30 2PX 0.00375 0.00195 -0.00778 -0.00000 0.00902 31 2PY 0.07615 0.00156 -0.10859 -0.00000 0.02132 32 2PZ -0.00000 -0.00000 0.00000 0.00746 -0.00000 33 3S 0.00377 0.00360 -0.05800 0.00000 -0.07559 34 3PX 0.00477 0.00305 -0.01160 -0.00000 0.01210 35 3PY 0.11372 0.00243 -0.16189 -0.00000 0.03085 36 3PZ -0.00000 -0.00000 0.00000 0.01172 -0.00000 37 4S -0.02785 0.00863 -0.02560 0.00000 -0.07751 38 4PX 0.00922 -0.00207 -0.01502 -0.00000 0.01307 39 4PY 0.07453 0.00134 -0.12450 -0.00000 0.01737 40 4PZ -0.00000 0.00000 0.00000 0.00066 -0.00000 41 5S -0.02705 0.01511 0.02353 0.00000 -0.01215 42 5PX 0.00465 -0.01677 -0.00700 0.00000 0.00249 43 5PY 0.00005 -0.00084 -0.01185 0.00000 -0.00025 44 5PZ -0.00000 0.00000 0.00000 -0.02118 -0.00000 45 6D 0 -0.00145 0.00020 0.00141 -0.00000 -0.00034 46 6D+1 0.00000 0.00000 -0.00000 0.00009 0.00000 47 6D-1 -0.00000 -0.00000 0.00000 0.00143 -0.00000 48 6D+2 -0.00315 -0.00017 0.00279 -0.00000 -0.00100 49 6D-2 0.00115 0.00161 -0.00157 -0.00000 0.00055 50 7D 0 -0.00473 0.00080 0.00481 -0.00000 -0.00103 51 7D+1 0.00000 0.00000 -0.00000 0.00131 0.00000 52 7D-1 -0.00000 -0.00000 0.00000 0.00722 -0.00000 53 7D+2 -0.00903 -0.00097 0.00862 -0.00000 -0.00214 54 7D-2 0.00477 0.00813 -0.00701 -0.00000 0.00228 55 3 H 1S -0.01530 -0.00502 0.01552 0.00000 -0.00877 56 2S -0.01445 -0.01521 0.02194 0.00000 -0.00179 57 3S -0.00099 -0.01611 0.00897 0.00000 0.00534 58 4PX 0.00332 -0.00080 -0.00267 -0.00000 0.00299 59 4PY 0.00510 0.00148 -0.00783 -0.00000 0.00121 60 4PZ -0.00000 0.00000 0.00000 0.00042 -0.00000 61 4 H 1S 0.08194 -0.10388 0.02475 0.00000 0.05028 62 2S 0.09958 -0.15321 0.02971 0.00000 0.06091 63 3S 0.01214 -0.05712 -0.00097 0.00000 0.00774 64 4PX 0.01453 -0.01164 0.00432 -0.00000 0.00899 65 4PY -0.00291 0.00571 0.00255 -0.00000 -0.00093 66 4PZ -0.00000 0.00000 -0.00000 0.00754 -0.00000 67 5 H 1S 0.07911 0.04857 0.03340 0.08766 0.05323 68 2S 0.09895 0.07078 0.04122 0.12701 0.06590 69 3S -0.00012 0.02966 0.01595 0.05830 0.00229 70 4PX -0.00749 0.00309 -0.00175 -0.00671 -0.00454 71 4PY -0.00475 -0.00315 0.00219 -0.00576 -0.00216 72 4PZ -0.01314 -0.00710 -0.00405 -0.00575 -0.00849 73 6 H 1S 0.07911 0.04857 0.03340 -0.08766 0.05323 74 2S 0.09895 0.07078 0.04122 -0.12701 0.06590 75 3S -0.00012 0.02966 0.01595 -0.05830 0.00229 76 4PX -0.00749 0.00309 -0.00175 0.00671 -0.00454 77 4PY -0.00475 -0.00315 0.00219 0.00576 -0.00216 78 4PZ 0.01314 0.00710 0.00405 -0.00575 0.00849 11 12 13 14 15 11 4PX 0.07799 12 4PY -0.00465 0.03810 13 4PZ -0.00000 0.00000 0.07075 14 5S -0.00132 0.00366 0.00000 0.00134 15 5PX 0.00912 -0.00091 -0.00000 -0.00016 0.00108 16 5PY 0.00093 0.00190 -0.00000 -0.00014 0.00009 17 5PZ -0.00000 0.00000 0.00741 0.00000 -0.00000 18 6D 0 0.00388 0.00268 -0.00000 -0.00001 0.00042 19 6D+1 0.00000 -0.00000 0.00438 -0.00000 0.00000 20 6D-1 -0.00000 -0.00000 0.00372 0.00000 -0.00000 21 6D+2 -0.00333 0.00425 -0.00000 0.00014 -0.00041 22 6D-2 0.00264 0.00065 -0.00000 -0.00002 0.00027 23 7D 0 -0.00048 0.00336 -0.00000 0.00001 -0.00010 24 7D+1 0.00000 -0.00000 0.00272 -0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00468 0.00000 -0.00000 26 7D+2 -0.00080 0.00397 -0.00000 0.00011 -0.00013 27 7D-2 0.00216 0.00274 -0.00000 -0.00005 0.00014 28 2 O 1S 0.00026 -0.00420 -0.00000 -0.00443 0.00029 29 2S 0.00048 -0.00458 0.00000 -0.00597 0.00040 30 2PX 0.00193 -0.00895 0.00000 0.00057 0.00098 31 2PY 0.00846 -0.05859 0.00000 -0.00172 0.00179 32 2PZ -0.00000 0.00000 -0.00747 -0.00000 -0.00000 33 3S -0.00174 0.00621 0.00000 0.01339 -0.00101 34 3PX 0.00291 -0.01287 0.00000 0.00087 0.00142 35 3PY 0.01258 -0.08674 0.00000 -0.00228 0.00266 36 3PZ -0.00000 0.00000 -0.01031 -0.00000 -0.00000 37 4S 0.00073 0.01781 0.00000 0.00985 -0.00111 38 4PX 0.00003 -0.01424 0.00000 -0.00013 0.00085 39 4PY 0.00907 -0.06753 0.00000 -0.00216 0.00202 40 4PZ -0.00000 0.00000 -0.01605 0.00000 -0.00000 41 5S 0.00836 0.01312 0.00000 -0.00060 0.00059 42 5PX -0.01073 -0.00441 0.00000 0.00000 -0.00110 43 5PY 0.00024 -0.00783 0.00000 -0.00079 0.00019 44 5PZ 0.00000 0.00000 -0.01826 -0.00000 0.00000 45 6D 0 0.00007 0.00063 0.00000 -0.00009 -0.00001 46 6D+1 0.00000 -0.00000 -0.00009 -0.00000 0.00000 47 6D-1 -0.00000 0.00000 0.00083 0.00000 -0.00000 48 6D+2 -0.00033 0.00136 0.00000 0.00003 -0.00004 49 6D-2 0.00121 -0.00097 -0.00000 -0.00010 0.00015 50 7D 0 0.00028 0.00215 -0.00000 -0.00024 -0.00001 51 7D+1 0.00000 -0.00000 0.00012 0.00000 0.00000 52 7D-1 -0.00000 0.00000 0.00407 0.00000 -0.00000 53 7D+2 -0.00121 0.00385 -0.00000 -0.00013 -0.00016 54 7D-2 0.00600 -0.00439 -0.00000 -0.00026 0.00079 55 3 H 1S -0.00546 0.01032 0.00000 0.00291 -0.00041 56 2S -0.01226 0.01100 0.00000 0.00276 -0.00099 57 3S -0.01113 0.00275 0.00000 0.00044 -0.00107 58 4PX -0.00005 -0.00238 0.00000 -0.00070 -0.00002 59 4PY 0.00145 -0.00417 0.00000 0.00009 0.00027 60 4PZ 0.00000 0.00000 -0.00098 0.00000 0.00000 61 4 H 1S -0.06946 0.01697 0.00000 0.00535 -0.00798 62 2S -0.10257 0.02072 0.00000 0.00696 -0.01176 63 3S -0.03802 -0.00059 0.00000 0.00098 -0.00423 64 4PX -0.00776 0.00292 -0.00000 0.00092 -0.00089 65 4PY 0.00366 0.00119 -0.00000 -0.00012 0.00040 66 4PZ 0.00000 -0.00000 0.00479 -0.00000 0.00000 67 5 H 1S 0.03263 0.01928 0.05742 0.00385 0.00374 68 2S 0.04752 0.02417 0.08406 0.00486 0.00542 69 3S 0.01904 0.00914 0.04014 0.00036 0.00202 70 4PX 0.00202 -0.00122 -0.00435 -0.00041 0.00023 71 4PY -0.00232 0.00106 -0.00378 -0.00010 -0.00029 72 4PZ -0.00484 -0.00244 -0.00383 -0.00063 -0.00056 73 6 H 1S 0.03263 0.01928 -0.05742 0.00385 0.00374 74 2S 0.04752 0.02417 -0.08406 0.00486 0.00542 75 3S 0.01904 0.00914 -0.04014 0.00036 0.00202 76 4PX 0.00202 -0.00122 0.00435 -0.00041 0.00023 77 4PY -0.00232 0.00106 0.00378 -0.00010 -0.00029 78 4PZ 0.00484 0.00244 -0.00383 0.00063 0.00056 16 17 18 19 20 16 5PY 0.00032 17 5PZ -0.00000 0.00095 18 6D 0 0.00032 -0.00000 0.00049 19 6D+1 -0.00000 0.00049 -0.00000 0.00028 20 6D-1 -0.00000 0.00064 -0.00000 0.00028 0.00056 21 6D+2 0.00037 -0.00000 0.00026 -0.00000 0.00000 22 6D-2 0.00008 -0.00000 0.00020 0.00000 -0.00000 23 7D 0 0.00025 -0.00000 0.00030 -0.00000 0.00000 24 7D+1 -0.00000 0.00015 -0.00000 0.00014 -0.00005 25 7D-1 -0.00000 0.00108 -0.00000 0.00041 0.00109 26 7D+2 0.00035 -0.00000 0.00035 -0.00000 0.00000 27 7D-2 0.00018 -0.00000 0.00035 -0.00000 -0.00000 28 2 O 1S 0.00371 -0.00000 0.00125 -0.00000 0.00000 29 2S 0.00492 0.00000 0.00201 -0.00000 0.00000 30 2PX -0.00097 0.00000 -0.00090 -0.00000 0.00000 31 2PY -0.00303 0.00000 -0.00444 0.00000 0.00000 32 2PZ 0.00000 -0.00643 0.00000 -0.00159 -0.00847 33 3S -0.01083 0.00000 -0.00580 0.00000 -0.00000 34 3PX -0.00146 0.00000 -0.00131 -0.00000 0.00000 35 3PY -0.00468 0.00000 -0.00668 0.00000 0.00000 36 3PZ 0.00000 -0.00930 0.00000 -0.00228 -0.01229 37 4S -0.00758 0.00000 -0.00319 0.00000 -0.00000 38 4PX -0.00083 0.00000 -0.00118 -0.00000 0.00000 39 4PY -0.00369 0.00000 -0.00521 0.00000 0.00000 40 4PZ 0.00000 -0.00925 0.00000 -0.00250 -0.01167 41 5S 0.00109 0.00000 0.00172 -0.00000 -0.00000 42 5PX -0.00035 0.00000 -0.00092 -0.00000 0.00000 43 5PY -0.00020 0.00000 -0.00049 0.00000 0.00000 44 5PZ 0.00000 -0.00402 0.00000 -0.00155 -0.00397 45 6D 0 0.00010 0.00000 0.00010 0.00000 0.00000 46 6D+1 -0.00000 -0.00008 -0.00000 -0.00002 -0.00010 47 6D-1 -0.00000 0.00004 -0.00000 0.00004 -0.00002 48 6D+2 0.00005 0.00000 0.00009 0.00000 0.00000 49 6D-2 0.00000 -0.00000 0.00001 -0.00000 0.00000 50 7D 0 0.00030 0.00000 0.00030 0.00000 0.00000 51 7D+1 -0.00000 -0.00032 -0.00000 -0.00006 -0.00047 52 7D-1 0.00000 0.00015 0.00000 0.00020 -0.00018 53 7D+2 0.00031 0.00000 0.00033 0.00000 0.00000 54 7D-2 -0.00011 -0.00000 -0.00001 -0.00000 0.00000 55 3 H 1S -0.00147 0.00000 -0.00050 -0.00000 0.00000 56 2S -0.00113 0.00000 -0.00059 -0.00000 0.00000 57 3S 0.00005 0.00000 -0.00034 -0.00000 0.00000 58 4PX 0.00038 0.00000 0.00008 0.00000 -0.00000 59 4PY -0.00037 0.00000 -0.00036 0.00000 0.00000 60 4PZ -0.00000 -0.00067 0.00000 -0.00017 -0.00087 61 4 H 1S -0.00025 0.00000 -0.00275 -0.00000 0.00000 62 2S -0.00066 0.00000 -0.00437 -0.00000 0.00000 63 3S -0.00056 0.00000 -0.00214 -0.00000 0.00000 64 4PX -0.00001 -0.00000 -0.00026 -0.00000 0.00000 65 4PY 0.00015 -0.00000 0.00032 0.00000 -0.00000 66 4PZ 0.00000 0.00046 -0.00000 0.00029 0.00020 67 5 H 1S 0.00141 0.00636 0.00302 0.00363 0.00353 68 2S 0.00177 0.00971 0.00409 0.00539 0.00573 69 3S 0.00072 0.00534 0.00174 0.00271 0.00373 70 4PX -0.00002 -0.00046 0.00005 -0.00027 -0.00024 71 4PY 0.00005 -0.00042 -0.00001 -0.00024 -0.00023 72 4PZ -0.00017 -0.00046 -0.00040 -0.00025 -0.00028 73 6 H 1S 0.00141 -0.00636 0.00302 -0.00363 -0.00353 74 2S 0.00177 -0.00971 0.00409 -0.00539 -0.00573 75 3S 0.00072 -0.00534 0.00174 -0.00271 -0.00373 76 4PX -0.00002 0.00046 0.00005 0.00027 0.00024 77 4PY 0.00005 0.00042 -0.00001 0.00024 0.00023 78 4PZ 0.00017 -0.00046 0.00040 -0.00025 -0.00028 21 22 23 24 25 21 6D+2 0.00082 22 6D-2 -0.00011 0.00031 23 7D 0 0.00048 0.00003 0.00041 24 7D+1 -0.00000 -0.00000 -0.00000 0.00021 25 7D-1 0.00000 -0.00000 -0.00000 -0.00026 0.00227 26 7D+2 0.00062 0.00002 0.00044 -0.00000 -0.00000 27 7D-2 -0.00003 0.00071 0.00023 -0.00000 -0.00000 28 2 O 1S 0.00237 -0.00045 0.00023 -0.00000 0.00000 29 2S 0.00385 -0.00076 0.00071 -0.00000 0.00000 30 2PX 0.00086 -0.00537 -0.00018 0.00000 0.00000 31 2PY -0.00683 -0.00103 -0.00669 0.00000 0.00000 32 2PZ 0.00000 0.00000 -0.00000 0.00396 -0.01924 33 3S -0.01136 0.00241 -0.00313 0.00000 -0.00000 34 3PX 0.00116 -0.00767 -0.00027 0.00000 0.00000 35 3PY -0.01030 -0.00151 -0.00998 0.00000 0.00000 36 3PZ 0.00000 0.00000 -0.00000 0.00579 -0.02794 37 4S -0.00858 0.00500 -0.00117 0.00000 -0.00000 38 4PX 0.00081 -0.00557 -0.00062 0.00000 0.00000 39 4PY -0.00774 -0.00177 -0.00749 0.00000 0.00000 40 4PZ 0.00000 0.00000 -0.00000 0.00508 -0.02617 41 5S 0.00074 0.00204 0.00147 -0.00000 -0.00000 42 5PX 0.00027 -0.00116 -0.00036 0.00000 0.00000 43 5PY -0.00042 -0.00068 -0.00060 0.00000 0.00000 44 5PZ 0.00000 0.00000 -0.00000 0.00088 -0.00819 45 6D 0 0.00010 0.00010 0.00009 -0.00000 0.00000 46 6D+1 -0.00000 0.00000 -0.00000 0.00005 -0.00023 47 6D-1 0.00000 -0.00000 0.00000 0.00006 -0.00009 48 6D+2 0.00022 -0.00012 0.00019 -0.00000 0.00000 49 6D-2 -0.00012 0.00004 -0.00010 -0.00000 0.00000 50 7D 0 0.00035 0.00018 0.00030 -0.00000 0.00000 51 7D+1 -0.00000 0.00000 -0.00000 0.00026 -0.00110 52 7D-1 0.00000 0.00000 0.00000 0.00036 -0.00064 53 7D+2 0.00074 -0.00028 0.00059 -0.00000 0.00000 54 7D-2 -0.00055 -0.00014 -0.00043 -0.00000 0.00000 55 3 H 1S 0.00106 -0.00347 0.00123 -0.00000 0.00000 56 2S 0.00248 -0.00521 0.00166 -0.00000 0.00000 57 3S 0.00167 -0.00226 0.00062 -0.00000 0.00000 58 4PX -0.00000 0.00046 -0.00021 -0.00000 -0.00000 59 4PY -0.00051 -0.00041 -0.00046 0.00000 0.00000 60 4PZ 0.00000 0.00000 -0.00000 0.00039 -0.00196 61 4 H 1S 0.00449 -0.00281 0.00055 -0.00000 0.00000 62 2S 0.00625 -0.00451 0.00072 -0.00000 0.00000 63 3S 0.00187 -0.00251 -0.00003 -0.00000 0.00000 64 4PX 0.00059 -0.00032 0.00008 -0.00000 0.00000 65 4PY 0.00001 0.00021 0.00016 -0.00000 -0.00000 66 4PZ -0.00000 -0.00000 -0.00000 0.00021 0.00019 67 5 H 1S 0.00069 0.00161 0.00072 0.00194 0.00497 68 2S 0.00043 0.00247 0.00084 0.00255 0.00858 69 3S -0.00005 0.00153 0.00076 0.00069 0.00642 70 4PX -0.00018 0.00006 -0.00001 -0.00016 -0.00031 71 4PY 0.00025 -0.00009 0.00018 -0.00013 -0.00033 72 4PZ -0.00004 -0.00022 -0.00004 -0.00011 -0.00043 73 6 H 1S 0.00069 0.00161 0.00072 -0.00194 -0.00497 74 2S 0.00043 0.00247 0.00084 -0.00255 -0.00858 75 3S -0.00005 0.00153 0.00076 -0.00069 -0.00642 76 4PX -0.00018 0.00006 -0.00001 0.00016 0.00031 77 4PY 0.00025 -0.00009 0.00018 0.00013 0.00033 78 4PZ 0.00004 0.00022 0.00004 -0.00011 -0.00043 26 27 28 29 30 26 7D+2 0.00054 27 7D-2 0.00018 0.00194 28 2 O 1S 0.00089 -0.00197 0.63883 29 2S 0.00204 -0.00314 0.56752 0.52083 30 2PX -0.00027 -0.01510 0.00966 0.01518 0.13590 31 2PY -0.00653 -0.00565 0.00708 0.01086 0.01329 32 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 33 3S -0.00796 0.00931 -0.12921 -0.21870 -0.04477 34 3PX -0.00044 -0.02158 0.01168 0.01927 0.19453 35 3PY -0.00981 -0.00829 0.00651 0.01098 0.01956 36 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 37 4S -0.00515 0.01639 -0.13107 -0.20227 -0.10783 38 4PX -0.00050 -0.01582 0.01528 0.02465 0.13683 39 4PY -0.00749 -0.00788 0.00232 0.00667 0.03005 40 4PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 41 5S 0.00134 0.00569 0.00111 -0.00142 -0.03980 42 5PX -0.00026 -0.00270 0.00300 0.00487 0.01829 43 5PY -0.00057 -0.00213 0.00458 0.00725 0.01476 44 5PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 45 6D 0 0.00010 0.00030 0.00030 0.00064 -0.00241 46 6D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 47 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 48 6D+2 0.00018 -0.00025 -0.00014 -0.00010 0.00340 49 6D-2 -0.00009 -0.00001 0.00047 0.00078 -0.00037 50 7D 0 0.00035 0.00056 0.00177 0.00260 -0.00388 51 7D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 52 7D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 53 7D+2 0.00060 -0.00053 0.00279 0.00366 0.00734 54 7D-2 -0.00043 -0.00094 0.00126 0.00231 0.00743 55 3 H 1S 0.00049 -0.00841 -0.01562 -0.02461 0.08977 56 2S 0.00119 -0.01285 -0.00719 -0.01037 0.12723 57 3S 0.00079 -0.00547 0.00544 0.00932 0.04804 58 4PX -0.00001 0.00106 0.00628 0.00912 -0.01318 59 4PY -0.00051 -0.00134 -0.00093 -0.00122 0.01046 60 4PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 61 4 H 1S 0.00186 -0.00392 0.00429 0.00700 0.01226 62 2S 0.00237 -0.00661 0.00478 0.00838 0.02643 63 3S 0.00031 -0.00469 0.00410 0.00695 0.02887 64 4PX 0.00028 -0.00049 0.00037 0.00062 0.00177 65 4PY 0.00014 0.00039 0.00012 0.00013 -0.00153 66 4PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 67 5 H 1S 0.00158 0.00186 0.00176 0.00283 -0.00674 68 2S 0.00183 0.00318 -0.00030 0.00003 -0.01379 69 3S 0.00073 0.00323 -0.00328 -0.00507 -0.01858 70 4PX -0.00010 0.00009 -0.00010 -0.00020 0.00016 71 4PY 0.00017 -0.00002 0.00038 0.00045 0.00052 72 4PZ -0.00017 -0.00020 -0.00010 -0.00020 0.00062 73 6 H 1S 0.00158 0.00186 0.00176 0.00283 -0.00674 74 2S 0.00183 0.00318 -0.00030 0.00003 -0.01379 75 3S 0.00073 0.00323 -0.00328 -0.00507 -0.01858 76 4PX -0.00010 0.00009 -0.00010 -0.00020 0.00016 77 4PY 0.00017 -0.00002 0.00038 0.00045 0.00052 78 4PZ 0.00017 0.00020 0.00010 0.00020 -0.00062 31 32 33 34 35 31 2PY 0.12004 32 2PZ -0.00000 0.18027 33 3S -0.03151 0.00000 0.67454 34 3PX 0.01882 -0.00000 -0.06016 0.27848 35 3PY 0.17763 -0.00000 -0.03609 0.02777 0.26302 36 3PZ -0.00000 0.26212 0.00000 -0.00000 -0.00000 37 4S -0.05361 0.00000 0.56334 -0.15112 -0.07088 38 4PX 0.02469 -0.00000 -0.07391 0.19568 0.03600 39 4PY 0.13416 -0.00000 -0.03101 0.04288 0.19865 40 4PZ -0.00000 0.24217 0.00000 -0.00000 -0.00000 41 5S -0.02883 0.00000 0.01568 -0.05692 -0.04272 42 5PX 0.00870 -0.00000 -0.01465 0.02610 0.01275 43 5PY 0.01346 -0.00000 -0.02098 0.02105 0.01968 44 5PZ -0.00000 0.06880 0.00000 -0.00000 -0.00000 45 6D 0 -0.00130 -0.00000 -0.00230 -0.00346 -0.00197 46 6D+1 0.00000 0.00219 -0.00000 -0.00000 0.00000 47 6D-1 -0.00000 0.00127 0.00000 0.00000 -0.00000 48 6D+2 -0.00324 -0.00000 -0.00007 0.00488 -0.00480 49 6D-2 0.00204 -0.00000 -0.00241 -0.00054 0.00299 50 7D 0 -0.00455 -0.00000 -0.00664 -0.00559 -0.00688 51 7D+1 0.00000 0.01061 0.00000 -0.00000 0.00000 52 7D-1 -0.00000 0.00824 0.00000 -0.00000 -0.00000 53 7D+2 -0.00890 -0.00000 -0.00791 0.01047 -0.01331 54 7D-2 0.00869 -0.00000 -0.00783 0.01062 0.01280 55 3 H 1S -0.02679 -0.00000 0.06938 0.12909 -0.03825 56 2S -0.02731 -0.00000 0.02514 0.18250 -0.03957 57 3S -0.00533 -0.00000 -0.02961 0.06866 -0.00818 58 4PX 0.00613 -0.00000 -0.02321 -0.01904 0.00866 59 4PY 0.00798 -0.00000 0.00246 0.01502 0.01192 60 4PZ -0.00000 0.01828 0.00000 0.00000 -0.00000 61 4 H 1S -0.00554 -0.00000 -0.02182 0.01716 -0.00840 62 2S -0.00705 -0.00000 -0.02816 0.03734 -0.01065 63 3S 0.00440 -0.00000 -0.02193 0.04116 0.00629 64 4PX -0.00092 -0.00000 -0.00211 0.00249 -0.00136 65 4PY -0.00277 -0.00000 -0.00014 -0.00218 -0.00412 66 4PZ 0.00000 0.00068 0.00000 -0.00000 0.00000 67 5 H 1S -0.01083 -0.01729 -0.00910 -0.00979 -0.01607 68 2S -0.01378 -0.03778 -0.00278 -0.01986 -0.02032 69 3S -0.01551 -0.04027 0.01437 -0.02651 -0.02282 70 4PX -0.00002 0.00069 0.00079 0.00025 -0.00003 71 4PY -0.00305 0.00117 -0.00074 0.00074 -0.00454 72 4PZ 0.00053 0.00213 0.00084 0.00091 0.00078 73 6 H 1S -0.01083 0.01729 -0.00910 -0.00979 -0.01607 74 2S -0.01378 0.03778 -0.00278 -0.01986 -0.02032 75 3S -0.01551 0.04027 0.01437 -0.02651 -0.02282 76 4PX -0.00002 -0.00069 0.00079 0.00025 -0.00003 77 4PY -0.00305 -0.00117 -0.00074 0.00074 -0.00454 78 4PZ -0.00053 0.00213 -0.00084 -0.00091 -0.00078 36 37 38 39 40 36 3PZ 0.38114 37 4S 0.00000 0.51340 38 4PX -0.00000 -0.13359 0.13999 39 4PY -0.00000 -0.06382 0.04244 0.15212 40 4PZ 0.35209 0.00000 -0.00000 -0.00000 0.32585 41 5S 0.00000 0.03901 -0.04266 -0.03624 0.00000 42 5PX -0.00000 -0.02328 0.01975 0.01167 -0.00000 43 5PY -0.00000 -0.02642 0.01659 0.01658 -0.00000 44 5PZ 0.09991 0.00000 -0.00000 -0.00000 0.09373 45 6D 0 -0.00000 -0.00031 -0.00240 -0.00173 -0.00000 46 6D+1 0.00319 0.00000 -0.00000 0.00000 0.00294 47 6D-1 0.00185 0.00000 0.00000 -0.00000 0.00163 48 6D+2 -0.00000 -0.00118 0.00308 -0.00317 -0.00000 49 6D-2 -0.00000 -0.00203 -0.00013 0.00218 -0.00000 50 7D 0 -0.00000 -0.00236 -0.00396 -0.00555 -0.00000 51 7D+1 0.01544 0.00000 -0.00000 0.00000 0.01421 52 7D-1 0.01201 0.00000 -0.00000 -0.00000 0.01069 53 7D+2 -0.00000 -0.00840 0.00681 -0.00904 -0.00000 54 7D-2 -0.00000 -0.01126 0.00820 0.01037 -0.00000 55 3 H 1S -0.00000 0.01342 0.08350 -0.01822 -0.00000 56 2S -0.00000 -0.04138 0.12237 -0.01506 -0.00000 57 3S -0.00000 -0.04806 0.04843 -0.00073 -0.00000 58 4PX -0.00000 -0.01281 -0.01151 0.00493 -0.00000 59 4PY -0.00000 -0.00482 0.01087 0.01010 -0.00000 60 4PZ 0.02658 0.00000 0.00000 -0.00000 0.02458 61 4 H 1S -0.00000 -0.03032 0.01465 -0.00699 -0.00000 62 2S -0.00000 -0.04509 0.02983 -0.00739 -0.00000 63 3S -0.00000 -0.03577 0.03101 0.00792 -0.00000 64 4PX -0.00000 -0.00351 0.00198 -0.00121 -0.00000 65 4PY -0.00000 0.00145 -0.00187 -0.00325 -0.00000 66 4PZ 0.00103 0.00000 -0.00000 0.00000 0.00050 67 5 H 1S -0.02469 -0.00339 -0.00858 -0.01562 -0.02807 68 2S -0.05429 0.00583 -0.01662 -0.02034 -0.05780 69 3S -0.05825 0.02460 -0.02094 -0.01957 -0.05738 70 4PX 0.00096 0.00098 0.00007 0.00021 0.00129 71 4PY 0.00168 -0.00033 0.00036 -0.00324 0.00189 72 4PZ 0.00307 0.00052 0.00083 0.00109 0.00319 73 6 H 1S 0.02469 -0.00339 -0.00858 -0.01562 0.02807 74 2S 0.05429 0.00583 -0.01662 -0.02034 0.05780 75 3S 0.05825 0.02460 -0.02094 -0.01957 0.05738 76 4PX -0.00096 0.00098 0.00007 0.00021 -0.00129 77 4PY -0.00168 -0.00033 0.00036 -0.00324 -0.00189 78 4PZ 0.00307 -0.00052 -0.00083 -0.00109 0.00319 41 42 43 44 45 41 5S 0.01873 42 5PX -0.00835 0.00464 43 5PY -0.00666 0.00295 0.00327 44 5PZ 0.00000 -0.00000 -0.00000 0.02963 45 6D 0 0.00098 -0.00038 -0.00029 -0.00000 0.00007 46 6D+1 0.00000 -0.00000 -0.00000 0.00084 0.00000 47 6D-1 0.00000 0.00000 -0.00000 0.00029 -0.00000 48 6D+2 -0.00024 0.00027 0.00002 -0.00000 -0.00003 49 6D-2 -0.00017 -0.00007 0.00020 -0.00000 0.00000 50 7D 0 0.00220 -0.00076 -0.00063 -0.00000 0.00016 51 7D+1 0.00000 -0.00000 -0.00000 0.00393 0.00000 52 7D-1 0.00000 -0.00000 -0.00000 0.00218 0.00000 53 7D+2 -0.00008 0.00061 0.00005 -0.00000 -0.00000 54 7D-2 -0.00309 0.00071 0.00164 -0.00000 -0.00017 55 3 H 1S -0.01993 0.00968 0.00430 -0.00000 -0.00175 56 2S -0.03093 0.01586 0.00861 -0.00000 -0.00223 57 3S -0.01355 0.00770 0.00455 -0.00000 -0.00071 58 4PX 0.00240 -0.00101 -0.00014 -0.00000 0.00030 59 4PY -0.00446 0.00161 0.00168 -0.00000 -0.00028 60 4PZ -0.00000 0.00000 0.00000 0.00702 -0.00000 61 4 H 1S -0.01398 0.01167 -0.00006 -0.00000 -0.00036 62 2S -0.02265 0.01832 0.00115 -0.00000 -0.00068 63 3S -0.01430 0.00981 0.00373 -0.00000 -0.00057 64 4PX -0.00179 0.00133 -0.00013 0.00000 -0.00005 65 4PY 0.00157 -0.00092 -0.00042 0.00000 0.00007 66 4PZ 0.00000 -0.00000 0.00000 -0.00079 -0.00000 67 5 H 1S 0.00640 -0.00634 -0.00366 -0.01900 0.00022 68 2S 0.01037 -0.00972 -0.00535 -0.03247 0.00035 69 3S 0.01086 -0.00635 -0.00390 -0.02379 0.00046 70 4PX 0.00045 -0.00029 0.00014 0.00121 0.00001 71 4PY 0.00030 0.00022 -0.00015 0.00126 0.00002 72 4PZ -0.00057 0.00083 0.00044 0.00163 -0.00001 73 6 H 1S 0.00640 -0.00634 -0.00366 0.01900 0.00022 74 2S 0.01037 -0.00972 -0.00535 0.03247 0.00035 75 3S 0.01086 -0.00635 -0.00390 0.02379 0.00046 76 4PX 0.00045 -0.00029 0.00014 -0.00121 0.00001 77 4PY 0.00030 0.00022 -0.00015 -0.00126 0.00002 78 4PZ 0.00057 -0.00083 -0.00044 0.00163 0.00001 46 47 48 49 50 46 6D+1 0.00003 47 6D-1 0.00002 0.00002 48 6D+2 -0.00000 0.00000 0.00020 49 6D-2 0.00000 -0.00000 -0.00007 0.00006 50 7D 0 -0.00000 -0.00000 0.00003 -0.00003 0.00039 51 7D+1 0.00013 0.00008 -0.00000 0.00000 -0.00000 52 7D-1 0.00010 0.00011 0.00000 -0.00000 0.00000 53 7D+2 -0.00000 -0.00000 0.00048 -0.00017 0.00024 54 7D-2 -0.00000 -0.00000 -0.00006 0.00020 -0.00040 55 3 H 1S -0.00000 0.00000 0.00335 -0.00121 -0.00259 56 2S -0.00000 0.00000 0.00441 -0.00138 -0.00314 57 3S -0.00000 0.00000 0.00150 -0.00041 -0.00091 58 4PX 0.00000 -0.00000 -0.00056 0.00024 0.00047 59 4PY -0.00000 -0.00000 0.00005 0.00008 -0.00064 60 4PZ 0.00022 0.00013 -0.00000 -0.00000 -0.00000 61 4 H 1S -0.00000 0.00000 0.00039 -0.00107 -0.00082 62 2S -0.00000 0.00000 0.00083 -0.00162 -0.00146 63 3S -0.00000 0.00000 0.00070 -0.00055 -0.00108 64 4PX -0.00000 0.00000 0.00005 -0.00013 -0.00012 65 4PY -0.00000 -0.00000 0.00004 0.00002 0.00019 66 4PZ 0.00001 0.00007 -0.00000 -0.00000 -0.00000 67 5 H 1S -0.00021 0.00059 -0.00015 0.00033 0.00061 68 2S -0.00046 0.00077 -0.00034 0.00050 0.00087 69 3S -0.00049 0.00020 -0.00011 0.00007 0.00107 70 4PX 0.00001 -0.00005 0.00002 0.00003 0.00004 71 4PY 0.00001 -0.00004 0.00012 -0.00008 0.00011 72 4PZ 0.00003 -0.00003 0.00004 -0.00006 -0.00003 73 6 H 1S 0.00021 -0.00059 -0.00015 0.00033 0.00061 74 2S 0.00046 -0.00077 -0.00034 0.00050 0.00087 75 3S 0.00049 -0.00020 -0.00011 0.00007 0.00107 76 4PX -0.00001 0.00005 0.00002 0.00003 0.00004 77 4PY -0.00001 0.00004 0.00012 -0.00008 0.00011 78 4PZ 0.00003 -0.00003 -0.00004 0.00006 0.00003 51 52 53 54 55 51 7D+1 0.00063 52 7D-1 0.00052 0.00065 53 7D+2 -0.00000 0.00000 0.00130 54 7D-2 0.00000 -0.00000 -0.00024 0.00133 55 3 H 1S -0.00000 -0.00000 0.00667 0.00173 0.08284 56 2S -0.00000 -0.00000 0.00945 0.00319 0.10468 57 3S -0.00000 -0.00000 0.00365 0.00127 0.03315 58 4PX 0.00000 0.00000 -0.00100 -0.00011 -0.01451 59 4PY -0.00000 -0.00000 -0.00010 0.00105 0.00583 60 4PZ 0.00107 0.00082 -0.00000 -0.00000 0.00000 61 4 H 1S -0.00000 0.00000 0.00132 -0.00453 0.01176 62 2S -0.00000 0.00000 0.00245 -0.00623 0.02363 63 3S -0.00000 0.00000 0.00181 -0.00092 0.01915 64 4PX -0.00000 0.00000 0.00014 -0.00051 0.00176 65 4PY -0.00000 -0.00000 0.00012 0.00002 -0.00062 66 4PZ 0.00008 0.00033 -0.00000 -0.00000 0.00000 67 5 H 1S -0.00057 0.00276 -0.00034 0.00125 -0.00476 68 2S -0.00157 0.00344 -0.00089 0.00172 -0.00900 69 3S -0.00206 0.00057 -0.00019 -0.00057 -0.00856 70 4PX 0.00001 -0.00024 0.00005 0.00015 0.00008 71 4PY 0.00004 -0.00018 0.00034 -0.00032 0.00120 72 4PZ 0.00010 -0.00014 0.00013 -0.00027 0.00064 73 6 H 1S 0.00057 -0.00276 -0.00034 0.00125 -0.00476 74 2S 0.00157 -0.00344 -0.00089 0.00172 -0.00900 75 3S 0.00206 -0.00057 -0.00019 -0.00057 -0.00856 76 4PX -0.00001 0.00024 0.00005 0.00015 0.00008 77 4PY -0.00004 0.00018 0.00034 -0.00032 0.00120 78 4PZ 0.00010 -0.00014 -0.00013 0.00027 -0.00064 56 57 58 59 60 56 2S 0.13932 57 3S 0.04861 0.01987 58 4PX -0.01708 -0.00460 0.00277 59 4PY 0.00802 0.00281 -0.00088 0.00131 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00185 61 4 H 1S 0.02344 0.01637 -0.00058 -0.00036 0.00000 62 2S 0.04262 0.02667 -0.00190 0.00020 0.00000 63 3S 0.03125 0.01602 -0.00206 0.00178 0.00000 64 4PX 0.00323 0.00206 -0.00014 -0.00002 0.00000 65 4PY -0.00125 -0.00086 0.00002 -0.00025 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00005 67 5 H 1S -0.00775 -0.00490 0.00037 -0.00090 -0.00193 68 2S -0.01519 -0.00918 0.00069 -0.00137 -0.00409 69 3S -0.01520 -0.00833 0.00065 -0.00196 -0.00420 70 4PX -0.00018 -0.00035 -0.00006 0.00004 0.00008 71 4PY 0.00168 0.00074 -0.00018 -0.00018 0.00013 72 4PZ 0.00104 0.00068 -0.00005 0.00003 0.00023 73 6 H 1S -0.00775 -0.00490 0.00037 -0.00090 0.00193 74 2S -0.01519 -0.00918 0.00069 -0.00137 0.00409 75 3S -0.01520 -0.00833 0.00065 -0.00196 0.00420 76 4PX -0.00018 -0.00035 -0.00006 0.00004 -0.00008 77 4PY 0.00168 0.00074 -0.00018 -0.00018 -0.00013 78 4PZ -0.00104 -0.00068 0.00005 -0.00003 0.00023 61 62 63 64 65 61 4 H 1S 0.08425 62 2S 0.11985 0.17221 63 3S 0.03973 0.05975 0.02587 64 4PX 0.01079 0.01512 0.00465 0.00146 65 4PY -0.00368 -0.00549 -0.00229 -0.00043 0.00028 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S -0.00891 -0.01908 -0.01551 0.00036 0.00173 68 2S -0.01790 -0.03407 -0.02405 -0.00030 0.00254 69 3S -0.01699 -0.02682 -0.01403 -0.00178 0.00149 70 4PX -0.00360 -0.00485 -0.00120 -0.00052 0.00012 71 4PY 0.00148 0.00237 0.00107 0.00013 -0.00003 72 4PZ 0.00112 0.00253 0.00217 -0.00009 -0.00022 73 6 H 1S -0.00891 -0.01908 -0.01551 0.00036 0.00173 74 2S -0.01790 -0.03407 -0.02405 -0.00030 0.00254 75 3S -0.01699 -0.02682 -0.01403 -0.00178 0.00149 76 4PX -0.00360 -0.00485 -0.00120 -0.00052 0.00012 77 4PY 0.00148 0.00237 0.00107 0.00013 -0.00003 78 4PZ -0.00112 -0.00253 -0.00217 0.00009 0.00022 66 67 68 69 70 66 4PZ 0.00033 67 5 H 1S 0.00381 0.08404 68 2S 0.00550 0.11898 0.17041 69 3S 0.00248 0.04775 0.07215 0.03971 70 4PX -0.00029 -0.00450 -0.00623 -0.00218 0.00048 71 4PY -0.00025 -0.00443 -0.00649 -0.00264 0.00024 72 4PZ -0.00025 -0.00869 -0.01213 -0.00426 0.00040 73 6 H 1S -0.00381 -0.01056 -0.02107 -0.02191 0.00259 74 2S -0.00550 -0.02107 -0.03862 -0.03483 0.00419 75 3S -0.00248 -0.02191 -0.03483 -0.02031 0.00285 76 4PX 0.00029 0.00259 0.00419 0.00285 -0.00006 77 4PY 0.00025 0.00180 0.00274 0.00196 -0.00023 78 4PZ -0.00025 0.00225 0.00246 -0.00078 0.00008 71 72 73 74 75 71 4PY 0.00037 72 4PZ 0.00044 0.00106 73 6 H 1S 0.00180 -0.00225 0.08404 74 2S 0.00274 -0.00246 0.11898 0.17041 75 3S 0.00196 0.00078 0.04775 0.07215 0.03971 76 4PX -0.00023 -0.00008 -0.00450 -0.00623 -0.00218 77 4PY -0.00004 0.00002 -0.00443 -0.00649 -0.00264 78 4PZ -0.00002 -0.00061 0.00869 0.01213 0.00426 76 77 78 76 4PX 0.00048 77 4PY 0.00024 0.00037 78 4PZ -0.00040 -0.00044 0.00106 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.65783 2 2S 0.49057 0.48628 3 2PX 0.00000 0.00000 0.09290 4 2PY 0.00000 0.00000 0.00000 0.06422 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09056 6 3S -0.02536 -0.05671 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07939 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07830 10 4S -0.00977 -0.01732 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01869 -0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00000 0.01047 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00000 0.01760 14 5S -0.00058 -0.00082 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00057 -0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00019 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.00000 0.00047 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 -0.00000 -0.00000 -0.00001 0.00000 29 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 30 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 31 2PY -0.00000 -0.00000 0.00000 0.00053 -0.00000 32 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 33 3S -0.00001 -0.00001 0.00000 0.00163 0.00000 34 3PX 0.00000 0.00000 -0.00003 -0.00000 -0.00000 35 3PY -0.00029 -0.00041 0.00000 0.01095 -0.00000 36 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 37 4S 0.00011 0.00029 0.00000 0.00252 0.00000 38 4PX 0.00000 0.00000 -0.00036 -0.00000 -0.00000 39 4PY -0.00185 -0.00340 0.00000 0.01440 -0.00000 40 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 41 5S 0.00066 0.00097 0.00000 -0.00083 0.00000 42 5PX 0.00000 0.00000 -0.00087 -0.00000 -0.00000 43 5PY 0.00020 0.00020 -0.00000 0.00009 -0.00000 44 5PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 45 6D 0 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 46 6D+1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 47 6D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00000 -0.00000 0.00000 0.00003 0.00000 49 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 50 7D 0 -0.00005 -0.00008 -0.00000 0.00036 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 52 7D-1 -0.00000 -0.00000 0.00000 -0.00000 0.00041 53 7D+2 -0.00017 -0.00026 0.00000 0.00115 -0.00000 54 7D-2 0.00000 0.00000 0.00049 -0.00000 0.00000 55 3 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 2S 0.00001 0.00002 -0.00017 -0.00035 -0.00000 57 3S -0.00000 0.00001 -0.00029 -0.00030 -0.00000 58 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00000 59 4PY -0.00000 -0.00000 0.00000 0.00004 0.00000 60 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 61 4 H 1S -0.00023 -0.00032 0.00787 0.00058 0.00000 62 2S -0.00208 -0.00360 0.01911 0.00116 0.00000 63 3S 0.00004 -0.00016 0.00273 0.00000 0.00000 64 4PX -0.00049 -0.00075 0.00236 0.00036 0.00000 65 4PY -0.00003 -0.00005 0.00046 0.00010 0.00000 66 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00051 67 5 H 1S -0.00022 -0.00030 0.00165 0.00096 0.00547 68 2S -0.00207 -0.00359 0.00404 0.00197 0.01334 69 3S 0.00023 0.00022 0.00065 0.00027 0.00238 70 4PX -0.00011 -0.00017 0.00003 0.00009 0.00070 71 4PY -0.00006 -0.00009 0.00015 0.00005 0.00051 72 4PZ -0.00036 -0.00055 0.00075 0.00037 0.00073 73 6 H 1S -0.00022 -0.00030 0.00165 0.00096 0.00547 74 2S -0.00207 -0.00359 0.00404 0.00197 0.01334 75 3S 0.00023 0.00022 0.00065 0.00027 0.00238 76 4PX -0.00011 -0.00017 0.00003 0.00009 0.00070 77 4PY -0.00006 -0.00009 0.00015 0.00005 0.00051 78 4PZ -0.00036 -0.00055 0.00075 0.00037 0.00073 6 7 8 9 10 6 3S 0.41074 7 3PX 0.00000 0.17161 8 3PY 0.00000 0.00000 0.12960 9 3PZ 0.00000 0.00000 0.00000 0.17145 10 4S 0.17736 0.00000 0.00000 0.00000 0.14365 11 4PX 0.00000 0.07536 -0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00000 0.04431 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.07155 0.00000 14 5S 0.00743 0.00000 0.00000 0.00000 0.00758 15 5PX 0.00000 0.00303 -0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00106 0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.00000 0.00246 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 0.00000 0.00000 0.00000 -0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 28 2 O 1S -0.00002 -0.00000 -0.00037 0.00000 0.00080 29 2S -0.00003 -0.00000 -0.00064 0.00000 0.00119 30 2PX -0.00000 0.00004 -0.00000 0.00000 -0.00000 31 2PY 0.00258 0.00000 0.00989 0.00000 0.00085 32 2PZ 0.00000 0.00000 -0.00000 0.00014 0.00000 33 3S 0.00036 0.00000 0.01343 0.00000 -0.01751 34 3PX -0.00000 0.00028 -0.00000 0.00000 -0.00000 35 3PY 0.01925 0.00000 0.05219 0.00000 0.00507 36 3PZ 0.00000 0.00000 -0.00000 0.00106 0.00000 37 4S -0.00770 0.00000 0.00916 0.00000 -0.03735 38 4PX -0.00000 -0.00054 -0.00000 0.00000 -0.00000 39 4PY 0.03669 0.00000 0.04654 0.00000 0.00826 40 4PZ 0.00000 -0.00000 -0.00000 0.00017 0.00000 41 5S -0.00965 0.00000 -0.00467 0.00000 -0.00781 42 5PX -0.00000 -0.00426 -0.00000 -0.00000 -0.00000 43 5PY 0.00003 -0.00000 0.00012 -0.00000 -0.00016 44 5PZ 0.00000 -0.00000 -0.00000 -0.00538 0.00000 45 6D 0 0.00003 -0.00000 0.00005 0.00000 0.00000 46 6D+1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00005 0.00000 48 6D+2 0.00010 0.00000 0.00018 -0.00000 0.00001 49 6D-2 -0.00000 0.00005 -0.00000 0.00000 0.00000 50 7D 0 0.00062 -0.00000 0.00068 0.00000 0.00005 51 7D+1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00176 0.00000 53 7D+2 0.00206 0.00000 0.00210 -0.00000 0.00020 54 7D-2 -0.00000 0.00198 -0.00000 0.00000 -0.00000 55 3 H 1S -0.00011 -0.00006 -0.00036 -0.00000 -0.00068 56 2S -0.00097 -0.00098 -0.00271 -0.00000 -0.00040 57 3S -0.00021 -0.00140 -0.00149 -0.00000 0.00228 58 4PX -0.00007 0.00001 -0.00015 0.00000 -0.00017 59 4PY 0.00019 0.00008 0.00070 0.00000 0.00013 60 4PZ -0.00000 0.00000 -0.00000 0.00001 -0.00000 61 4 H 1S 0.01538 0.03848 0.00274 0.00000 0.01341 62 2S 0.04242 0.07206 0.00417 0.00000 0.03533 63 3S 0.00562 0.01271 -0.00006 0.00000 0.00586 64 4PX 0.00540 0.00406 0.00080 0.00000 0.00189 65 4PY 0.00032 0.00106 0.00055 0.00000 0.00006 66 4PZ 0.00000 0.00000 0.00000 0.00204 0.00000 67 5 H 1S 0.01460 0.00822 0.00477 0.02732 0.01410 68 2S 0.04176 0.01532 0.00753 0.05063 0.03804 69 3S -0.00006 0.00306 0.00139 0.01106 0.00173 70 4PX 0.00128 0.00042 0.00020 0.00163 0.00044 71 4PY 0.00068 0.00035 0.00038 0.00118 0.00018 72 4PZ 0.00412 0.00173 0.00083 0.00104 0.00152 73 6 H 1S 0.01460 0.00822 0.00477 0.02732 0.01410 74 2S 0.04176 0.01532 0.00753 0.05063 0.03804 75 3S -0.00006 0.00306 0.00139 0.01106 0.00173 76 4PX 0.00128 0.00042 0.00020 0.00163 0.00044 77 4PY 0.00068 0.00035 0.00038 0.00118 0.00018 78 4PZ 0.00412 0.00173 0.00083 0.00104 0.00152 11 12 13 14 15 11 4PX 0.07799 12 4PY -0.00000 0.03810 13 4PZ 0.00000 -0.00000 0.07075 14 5S 0.00000 0.00000 0.00000 0.00134 15 5PX 0.00595 -0.00000 0.00000 0.00000 0.00108 16 5PY 0.00000 0.00124 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.00000 0.00484 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 28 2 O 1S 0.00000 0.00032 -0.00000 -0.00014 0.00000 29 2S 0.00000 0.00037 0.00000 -0.00020 0.00000 30 2PX 0.00008 -0.00000 -0.00000 -0.00000 0.00002 31 2PY 0.00000 0.00230 -0.00000 -0.00002 0.00000 32 2PZ 0.00000 -0.00000 -0.00029 0.00000 0.00000 33 3S -0.00000 -0.00254 0.00000 0.00269 -0.00000 34 3PX 0.00047 -0.00000 -0.00000 -0.00000 0.00012 35 3PY 0.00000 0.01132 -0.00000 -0.00011 0.00000 36 3PZ 0.00000 -0.00000 -0.00165 0.00000 0.00000 37 4S 0.00000 -0.01122 0.00000 0.00446 -0.00000 38 4PX 0.00001 -0.00000 -0.00000 0.00000 0.00027 39 4PY 0.00000 0.01073 -0.00000 -0.00039 0.00000 40 4PZ 0.00000 -0.00000 -0.00744 -0.00000 0.00000 41 5S 0.00000 -0.00636 0.00000 -0.00045 0.00000 42 5PX -0.00665 -0.00000 -0.00000 -0.00000 -0.00078 43 5PY 0.00000 -0.00110 -0.00000 -0.00032 0.00000 44 5PZ -0.00000 -0.00000 -0.01132 0.00000 -0.00000 45 6D 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 46 6D+1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 47 6D-1 0.00000 0.00000 0.00002 -0.00000 0.00000 48 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00003 0.00000 0.00000 -0.00000 0.00000 50 7D 0 0.00000 -0.00003 0.00000 0.00000 -0.00000 51 7D+1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 52 7D-1 0.00000 0.00000 0.00072 -0.00000 0.00000 53 7D+2 0.00000 -0.00010 -0.00000 0.00000 0.00000 54 7D-2 0.00107 -0.00000 0.00000 -0.00000 0.00003 55 3 H 1S -0.00050 -0.00179 -0.00000 0.00034 -0.00003 56 2S -0.00248 -0.00425 -0.00000 0.00085 -0.00019 57 3S -0.00259 -0.00122 -0.00000 0.00025 -0.00031 58 4PX -0.00000 -0.00029 -0.00000 0.00002 -0.00000 59 4PY 0.00017 0.00059 0.00000 0.00000 0.00001 60 4PZ -0.00000 -0.00000 -0.00009 0.00000 -0.00000 61 4 H 1S 0.02494 0.00182 0.00000 0.00094 0.00112 62 2S 0.06188 0.00373 0.00000 0.00307 0.00378 63 3S 0.01793 -0.00008 0.00000 0.00075 0.00188 64 4PX -0.00011 0.00023 0.00000 0.00005 -0.00007 65 4PY 0.00029 0.00030 0.00000 0.00000 0.00000 66 4PZ -0.00000 0.00000 0.00134 0.00000 -0.00000 67 5 H 1S 0.00541 0.00270 0.01753 0.00068 0.00024 68 2S 0.01326 0.00569 0.04318 0.00214 0.00081 69 3S 0.00416 0.00168 0.01615 0.00028 0.00042 70 4PX 0.00045 0.00006 0.00046 0.00001 0.00003 71 4PY 0.00011 0.00025 0.00033 0.00000 0.00000 72 4PZ 0.00051 0.00021 -0.00033 0.00003 0.00001 73 6 H 1S 0.00541 0.00270 0.01753 0.00068 0.00024 74 2S 0.01326 0.00569 0.04318 0.00214 0.00081 75 3S 0.00416 0.00168 0.01615 0.00028 0.00042 76 4PX 0.00045 0.00006 0.00046 0.00001 0.00003 77 4PY 0.00011 0.00025 0.00033 0.00000 0.00000 78 4PZ 0.00051 0.00021 -0.00033 0.00003 0.00001 16 17 18 19 20 16 5PY 0.00032 17 5PZ 0.00000 0.00095 18 6D 0 0.00000 0.00000 0.00049 19 6D+1 0.00000 0.00000 -0.00000 0.00028 20 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00056 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00014 0.00000 -0.00000 24 7D+1 0.00000 0.00000 -0.00000 0.00006 -0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00050 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 28 2 O 1S -0.00013 -0.00000 -0.00000 0.00000 -0.00000 29 2S -0.00019 0.00000 -0.00000 0.00000 -0.00000 30 2PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 31 2PY -0.00002 -0.00000 0.00007 -0.00000 -0.00000 32 2PZ -0.00000 -0.00012 0.00000 -0.00000 0.00004 33 3S 0.00234 0.00000 0.00023 -0.00000 0.00000 34 3PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 35 3PY -0.00016 -0.00000 0.00059 -0.00000 -0.00000 36 3PZ -0.00000 -0.00078 0.00000 -0.00000 0.00067 37 4S 0.00331 0.00000 0.00013 -0.00000 0.00000 38 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 39 4PY -0.00054 -0.00000 0.00017 -0.00000 -0.00000 40 4PZ -0.00000 -0.00296 0.00000 -0.00000 0.00125 41 5S -0.00061 0.00000 -0.00001 0.00000 0.00000 42 5PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 43 5PY -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 44 5PZ -0.00000 -0.00286 0.00000 -0.00000 0.00014 45 6D 0 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 46 6D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 47 6D-1 -0.00000 0.00000 -0.00000 0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 49 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 51 7D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 52 7D-1 0.00000 0.00001 0.00000 0.00000 0.00003 53 7D+2 -0.00001 0.00000 0.00002 -0.00000 -0.00000 54 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 55 3 H 1S 0.00023 -0.00000 0.00000 0.00000 0.00000 56 2S 0.00042 -0.00000 0.00001 0.00000 0.00000 57 3S -0.00003 -0.00000 0.00000 0.00000 0.00000 58 4PX 0.00001 -0.00000 0.00000 0.00000 0.00000 59 4PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 60 4PZ 0.00000 -0.00005 -0.00000 -0.00000 0.00000 61 4 H 1S -0.00001 0.00000 0.00028 0.00000 0.00000 62 2S -0.00006 0.00000 0.00028 0.00000 0.00000 63 3S -0.00008 0.00000 0.00002 0.00000 0.00000 64 4PX -0.00000 0.00000 0.00003 0.00000 0.00000 65 4PY 0.00002 0.00000 0.00001 0.00000 -0.00000 66 4PZ -0.00000 0.00005 -0.00000 -0.00006 0.00001 67 5 H 1S 0.00008 0.00076 0.00030 0.00045 0.00037 68 2S 0.00022 0.00266 0.00026 0.00043 0.00038 69 3S 0.00013 0.00203 0.00002 0.00003 0.00004 70 4PX 0.00000 0.00001 -0.00001 -0.00001 0.00003 71 4PY 0.00001 0.00001 0.00000 0.00003 -0.00002 72 4PZ 0.00000 -0.00004 -0.00000 0.00004 0.00004 73 6 H 1S 0.00008 0.00076 0.00030 0.00045 0.00037 74 2S 0.00022 0.00266 0.00026 0.00043 0.00038 75 3S 0.00013 0.00203 0.00002 0.00003 0.00004 76 4PX 0.00000 0.00001 -0.00001 -0.00001 0.00003 77 4PY 0.00001 0.00001 0.00000 0.00003 -0.00002 78 4PZ 0.00000 -0.00004 -0.00000 0.00004 0.00004 21 22 23 24 25 21 6D+2 0.00082 22 6D-2 0.00000 0.00031 23 7D 0 -0.00000 -0.00000 0.00041 24 7D+1 0.00000 0.00000 -0.00000 0.00021 25 7D-1 0.00000 0.00000 -0.00000 -0.00000 0.00227 26 7D+2 0.00029 -0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00032 -0.00000 0.00000 0.00000 28 2 O 1S -0.00001 0.00000 -0.00001 0.00000 -0.00000 29 2S -0.00001 0.00000 -0.00004 0.00000 -0.00000 30 2PX 0.00000 0.00003 -0.00000 -0.00000 0.00000 31 2PY 0.00019 0.00000 0.00035 -0.00000 0.00000 32 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00164 33 3S 0.00079 -0.00000 0.00069 -0.00000 0.00000 34 3PX 0.00000 0.00042 -0.00000 -0.00000 0.00000 35 3PY 0.00157 0.00000 0.00117 -0.00000 0.00000 36 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00828 37 4S 0.00063 -0.00000 0.00022 -0.00000 0.00000 38 4PX 0.00000 0.00060 -0.00000 0.00000 0.00000 39 4PY 0.00044 0.00000 0.00004 -0.00000 -0.00000 40 4PZ -0.00000 0.00000 -0.00000 0.00000 0.01263 41 5S -0.00001 0.00000 -0.00008 0.00000 0.00000 42 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 43 5PY -0.00001 -0.00000 -0.00004 -0.00000 -0.00000 44 5PZ -0.00000 0.00000 -0.00000 0.00000 0.00196 45 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 46 6D+1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 47 6D-1 -0.00000 -0.00000 0.00000 0.00000 0.00001 48 6D+2 0.00001 -0.00000 0.00000 0.00000 -0.00000 49 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00003 0.00000 0.00004 0.00000 -0.00000 51 7D+1 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 52 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00023 53 7D+2 0.00012 -0.00000 -0.00004 0.00000 -0.00000 54 7D-2 -0.00000 0.00003 0.00000 0.00000 0.00000 55 3 H 1S -0.00000 0.00001 -0.00009 0.00000 0.00000 56 2S -0.00004 0.00013 -0.00024 0.00000 0.00000 57 3S -0.00002 0.00004 -0.00005 0.00000 0.00000 58 4PX -0.00000 0.00000 -0.00001 0.00000 0.00000 59 4PY 0.00001 0.00001 0.00005 -0.00000 0.00000 60 4PZ -0.00000 0.00000 0.00000 0.00002 0.00019 61 4 H 1S 0.00066 0.00027 -0.00013 0.00000 0.00000 62 2S 0.00058 0.00027 -0.00015 0.00000 0.00000 63 3S 0.00002 0.00002 0.00000 0.00000 0.00000 64 4PX 0.00008 0.00005 0.00000 0.00000 0.00000 65 4PY -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 66 4PZ -0.00000 0.00000 -0.00000 -0.00010 0.00003 67 5 H 1S 0.00001 0.00009 0.00017 0.00057 0.00123 68 2S 0.00000 0.00009 0.00017 0.00065 0.00184 69 3S -0.00000 0.00001 0.00004 0.00005 0.00037 70 4PX -0.00002 0.00000 0.00000 -0.00004 0.00004 71 4PY -0.00002 -0.00000 -0.00004 0.00002 -0.00010 72 4PZ 0.00000 0.00003 -0.00001 0.00001 0.00002 73 6 H 1S 0.00001 0.00009 0.00017 0.00057 0.00123 74 2S 0.00000 0.00009 0.00017 0.00065 0.00184 75 3S -0.00000 0.00001 0.00004 0.00005 0.00037 76 4PX -0.00002 0.00000 0.00000 -0.00004 0.00004 77 4PY -0.00002 -0.00000 -0.00004 0.00002 -0.00010 78 4PZ 0.00000 0.00003 -0.00001 0.00001 0.00002 26 27 28 29 30 26 7D+2 0.00054 27 7D-2 0.00000 0.00194 28 2 O 1S -0.00008 0.00000 0.63883 29 2S -0.00019 0.00000 0.51190 0.52083 30 2PX -0.00000 0.00129 0.00000 0.00000 0.13590 31 2PY 0.00059 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00302 -0.00000 -0.04554 -0.08780 0.00000 34 3PX -0.00000 0.00640 0.00000 0.00000 0.11905 35 3PY 0.00199 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00169 -0.00000 -0.02070 -0.03445 0.00000 38 4PX -0.00000 0.00763 0.00000 0.00000 0.02698 39 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00013 -0.00000 0.00008 -0.00011 0.00000 42 5PX -0.00000 0.00065 0.00000 0.00000 0.00103 43 5PY -0.00007 -0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 49 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00003 -0.00000 0.00000 0.00000 0.00000 51 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00003 -0.00000 -0.00000 0.00000 0.00000 54 7D-2 -0.00000 0.00033 0.00000 0.00000 0.00000 55 3 H 1S -0.00003 0.00085 -0.00022 -0.00031 0.00641 56 2S -0.00017 0.00264 -0.00048 -0.00074 0.01196 57 3S -0.00007 0.00065 0.00032 0.00059 0.00136 58 4PX -0.00000 0.00003 -0.00058 -0.00089 0.00246 59 4PY 0.00004 0.00026 -0.00003 -0.00004 0.00093 60 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 61 4 H 1S 0.00063 0.00088 0.00000 0.00000 -0.00000 62 2S 0.00069 0.00127 0.00001 0.00002 -0.00010 63 3S 0.00002 0.00024 0.00008 0.00014 -0.00030 64 4PX -0.00003 0.00005 0.00000 0.00000 -0.00000 65 4PY -0.00004 -0.00016 -0.00000 -0.00000 -0.00000 66 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 67 5 H 1S 0.00004 0.00025 0.00000 0.00000 -0.00000 68 2S 0.00004 0.00037 -0.00000 0.00000 -0.00002 69 3S 0.00000 0.00010 -0.00006 -0.00009 -0.00008 70 4PX -0.00002 0.00001 0.00000 0.00000 -0.00000 71 4PY -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 72 4PZ 0.00000 0.00003 0.00000 0.00000 -0.00000 73 6 H 1S 0.00004 0.00025 0.00000 0.00000 -0.00000 74 2S 0.00004 0.00037 -0.00000 0.00000 -0.00002 75 3S 0.00000 0.00010 -0.00006 -0.00009 -0.00008 76 4PX -0.00002 0.00001 0.00000 0.00000 -0.00000 77 4PY -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 78 4PZ 0.00000 0.00003 0.00000 0.00000 -0.00000 31 32 33 34 35 31 2PY 0.12004 32 2PZ 0.00000 0.18027 33 3S 0.00000 0.00000 0.67454 34 3PX 0.00000 0.00000 0.00000 0.27848 35 3PY 0.10871 0.00000 0.00000 0.00000 0.26302 36 3PZ 0.00000 0.16042 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.42493 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.12231 0.00000 39 4PY 0.02646 0.00000 0.00000 0.00000 0.12417 40 4PZ 0.00000 0.04776 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.00655 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00609 0.00000 43 5PY 0.00076 0.00000 0.00000 0.00000 0.00459 44 5PZ 0.00000 0.00389 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 55 3 H 1S 0.00066 0.00000 0.01153 0.04056 0.00413 56 2S 0.00088 0.00000 0.00943 0.05930 0.00442 57 3S 0.00005 0.00000 -0.01027 0.00794 0.00033 58 4PX 0.00055 0.00000 0.00968 0.00692 0.00184 59 4PY 0.00034 0.00000 0.00035 0.00319 0.00217 60 4PZ 0.00000 0.00134 0.00000 0.00000 0.00000 61 4 H 1S -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 62 2S -0.00005 -0.00000 -0.00070 -0.00092 -0.00044 63 3S 0.00008 -0.00000 -0.00267 -0.00192 0.00049 64 4PX -0.00000 0.00000 -0.00001 -0.00001 -0.00002 65 4PY 0.00000 0.00000 0.00000 -0.00003 0.00008 66 4PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 67 5 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 68 2S -0.00007 -0.00009 -0.00005 -0.00018 -0.00069 69 3S -0.00026 -0.00033 0.00159 -0.00052 -0.00170 70 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 71 4PY 0.00000 -0.00000 0.00000 -0.00000 0.00006 72 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 73 6 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 74 2S -0.00007 -0.00009 -0.00005 -0.00018 -0.00069 75 3S -0.00026 -0.00033 0.00159 -0.00052 -0.00170 76 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 77 4PY 0.00000 -0.00000 0.00000 -0.00000 0.00006 78 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 36 37 38 39 40 36 3PZ 0.38114 37 4S 0.00000 0.51340 38 4PX 0.00000 0.00000 0.13999 39 4PY 0.00000 0.00000 0.00000 0.15212 40 4PZ 0.22007 0.00000 0.00000 0.00000 0.32585 41 5S 0.00000 0.03134 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.01372 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.01151 0.00000 44 5PZ 0.02332 0.00000 0.00000 0.00000 0.06508 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00000 0.00419 0.03763 0.00282 0.00000 56 2S 0.00000 -0.02548 0.07344 0.00311 0.00000 57 3S 0.00000 -0.03244 0.01630 0.00008 0.00000 58 4PX 0.00000 0.00420 0.00055 0.00072 0.00000 59 4PY 0.00000 -0.00054 0.00159 0.00330 0.00000 60 4PZ 0.00677 0.00000 0.00000 0.00000 0.00926 61 4 H 1S -0.00000 -0.00086 -0.00068 -0.00054 -0.00000 62 2S -0.00000 -0.00548 -0.00405 -0.00167 -0.00000 63 3S -0.00000 -0.01052 -0.00522 0.00221 -0.00000 64 4PX 0.00000 -0.00015 -0.00004 -0.00013 0.00000 65 4PY 0.00000 -0.00010 -0.00020 0.00044 0.00000 66 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00002 67 5 H 1S -0.00001 -0.00008 -0.00015 -0.00103 -0.00090 68 2S -0.00089 0.00061 -0.00090 -0.00418 -0.00578 69 3S -0.00211 0.00671 -0.00152 -0.00536 -0.00765 70 4PX -0.00000 -0.00002 0.00000 -0.00001 -0.00003 71 4PY -0.00001 0.00002 -0.00002 0.00041 -0.00015 72 4PZ -0.00001 -0.00002 -0.00002 -0.00009 -0.00001 73 6 H 1S -0.00001 -0.00008 -0.00015 -0.00103 -0.00090 74 2S -0.00089 0.00061 -0.00090 -0.00418 -0.00578 75 3S -0.00211 0.00671 -0.00152 -0.00536 -0.00765 76 4PX -0.00000 -0.00002 0.00000 -0.00001 -0.00003 77 4PY -0.00001 0.00002 -0.00002 0.00041 -0.00015 78 4PZ -0.00001 -0.00002 -0.00002 -0.00009 -0.00001 41 42 43 44 45 41 5S 0.01873 42 5PX 0.00000 0.00464 43 5PY 0.00000 0.00000 0.00327 44 5PZ 0.00000 0.00000 0.00000 0.02963 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00007 46 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00000 0.00000 0.00000 0.00000 -0.00000 48 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00007 51 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S -0.00505 0.00230 -0.00035 0.00000 0.00009 56 2S -0.01802 0.00734 -0.00137 0.00000 0.00005 57 3S -0.01154 0.00360 -0.00073 0.00000 0.00000 58 4PX -0.00026 -0.00012 -0.00000 0.00000 0.00002 59 4PY -0.00017 0.00005 0.00035 0.00000 0.00001 60 4PZ -0.00000 -0.00000 -0.00000 0.00155 0.00000 61 4 H 1S -0.00145 -0.00130 -0.00001 -0.00000 0.00000 62 2S -0.00617 -0.00454 0.00048 -0.00000 0.00000 63 3S -0.00720 -0.00311 0.00197 -0.00000 0.00000 64 4PX -0.00010 0.00005 -0.00001 -0.00000 0.00000 65 4PY -0.00014 -0.00008 0.00002 0.00000 0.00000 66 4PZ -0.00000 0.00000 -0.00000 -0.00007 -0.00000 67 5 H 1S 0.00061 -0.00030 -0.00066 -0.00166 -0.00000 68 2S 0.00263 -0.00104 -0.00217 -0.00642 -0.00000 69 3S 0.00521 -0.00089 -0.00207 -0.00614 -0.00000 70 4PX -0.00001 -0.00002 -0.00001 -0.00002 0.00000 71 4PY -0.00003 -0.00001 0.00001 -0.00010 0.00000 72 4PZ 0.00002 -0.00002 -0.00003 0.00008 -0.00000 73 6 H 1S 0.00061 -0.00030 -0.00066 -0.00166 -0.00000 74 2S 0.00263 -0.00104 -0.00217 -0.00642 -0.00000 75 3S 0.00521 -0.00089 -0.00207 -0.00614 -0.00000 76 4PX -0.00001 -0.00002 -0.00001 -0.00002 0.00000 77 4PY -0.00003 -0.00001 0.00001 -0.00010 0.00000 78 4PZ 0.00002 -0.00002 -0.00003 0.00008 -0.00000 46 47 48 49 50 46 6D+1 0.00003 47 6D-1 0.00000 0.00002 48 6D+2 0.00000 0.00000 0.00020 49 6D-2 -0.00000 0.00000 0.00000 0.00006 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00039 51 7D+1 0.00006 0.00000 0.00000 -0.00000 -0.00000 52 7D-1 0.00000 0.00005 0.00000 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00022 0.00000 -0.00000 54 7D-2 0.00000 0.00000 -0.00000 0.00009 0.00000 55 3 H 1S 0.00000 0.00000 0.00025 0.00007 0.00061 56 2S 0.00000 0.00000 0.00014 0.00004 0.00039 57 3S 0.00000 0.00000 0.00001 0.00000 0.00002 58 4PX 0.00000 0.00000 0.00003 0.00002 0.00002 59 4PY 0.00000 0.00000 0.00001 0.00001 0.00001 60 4PZ 0.00003 -0.00001 0.00000 -0.00000 0.00000 61 4 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00001 62 2S 0.00000 0.00000 -0.00000 0.00001 0.00007 63 3S 0.00000 0.00000 -0.00000 0.00000 0.00003 64 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 65 4PY -0.00000 0.00000 0.00000 0.00000 0.00001 66 4PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 67 5 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 68 2S -0.00000 0.00000 0.00000 0.00000 -0.00002 69 3S -0.00000 0.00000 0.00000 0.00000 -0.00002 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 73 6 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 74 2S -0.00000 0.00000 0.00000 0.00000 -0.00002 75 3S -0.00000 0.00000 0.00000 0.00000 -0.00002 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 51 52 53 54 55 51 7D+1 0.00063 52 7D-1 0.00000 0.00065 53 7D+2 0.00000 0.00000 0.00130 54 7D-2 -0.00000 0.00000 0.00000 0.00133 55 3 H 1S 0.00000 -0.00000 0.00215 -0.00043 0.08284 56 2S 0.00000 -0.00000 0.00160 -0.00042 0.07395 57 3S 0.00000 -0.00000 0.00010 -0.00003 0.01239 58 4PX 0.00000 -0.00000 -0.00004 -0.00002 0.00000 59 4PY 0.00000 0.00000 -0.00003 0.00037 0.00000 60 4PZ 0.00050 -0.00013 0.00000 -0.00000 0.00000 61 4 H 1S 0.00000 0.00000 -0.00001 0.00006 0.00000 62 2S 0.00000 0.00000 -0.00009 0.00045 0.00001 63 3S 0.00000 0.00000 -0.00005 0.00005 0.00047 64 4PX 0.00000 0.00000 -0.00001 0.00002 0.00000 65 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 66 4PZ -0.00000 0.00001 -0.00000 0.00000 0.00000 67 5 H 1S -0.00000 0.00002 0.00000 0.00001 -0.00000 68 2S -0.00002 0.00018 0.00004 0.00005 -0.00004 69 3S -0.00002 0.00002 0.00001 -0.00001 -0.00048 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY -0.00000 0.00001 0.00001 0.00001 -0.00000 72 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 73 6 H 1S -0.00000 0.00002 0.00000 0.00001 -0.00000 74 2S -0.00002 0.00018 0.00004 0.00005 -0.00004 75 3S -0.00002 0.00002 0.00001 -0.00001 -0.00048 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00000 0.00001 0.00001 0.00001 -0.00000 78 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 56 57 58 59 60 56 2S 0.13932 57 3S 0.03835 0.01987 58 4PX 0.00000 0.00000 0.00277 59 4PY 0.00000 0.00000 -0.00000 0.00131 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00185 61 4 H 1S 0.00001 0.00041 0.00000 -0.00000 0.00000 62 2S 0.00040 0.00225 0.00000 0.00000 0.00000 63 3S 0.00264 0.00369 0.00006 0.00006 0.00000 64 4PX 0.00001 0.00006 0.00000 -0.00000 0.00000 65 4PY 0.00000 0.00003 0.00000 0.00000 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S -0.00003 -0.00028 -0.00000 -0.00000 -0.00000 68 2S -0.00059 -0.00153 -0.00000 -0.00003 -0.00003 69 3S -0.00253 -0.00299 -0.00001 -0.00014 -0.00013 70 4PX -0.00000 -0.00001 -0.00000 0.00000 0.00000 71 4PY -0.00003 -0.00005 -0.00000 0.00000 -0.00000 72 4PZ -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 73 6 H 1S -0.00003 -0.00028 -0.00000 -0.00000 -0.00000 74 2S -0.00059 -0.00153 -0.00000 -0.00003 -0.00003 75 3S -0.00253 -0.00299 -0.00001 -0.00014 -0.00013 76 4PX -0.00000 -0.00001 -0.00000 0.00000 0.00000 77 4PY -0.00003 -0.00005 -0.00000 0.00000 -0.00000 78 4PZ -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 61 62 63 64 65 61 4 H 1S 0.08425 62 2S 0.08466 0.17221 63 3S 0.01485 0.04714 0.02587 64 4PX 0.00000 0.00000 0.00000 0.00146 65 4PY 0.00000 0.00000 0.00000 -0.00000 0.00028 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S -0.00001 -0.00075 -0.00200 0.00001 0.00000 68 2S -0.00070 -0.00548 -0.00790 -0.00003 0.00002 69 3S -0.00219 -0.00881 -0.00789 -0.00020 0.00001 70 4PX 0.00006 0.00051 0.00014 0.00004 -0.00000 71 4PY -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 72 4PZ -0.00001 -0.00015 -0.00015 0.00001 0.00000 73 6 H 1S -0.00001 -0.00075 -0.00200 0.00001 0.00000 74 2S -0.00070 -0.00548 -0.00790 -0.00003 0.00002 75 3S -0.00219 -0.00881 -0.00789 -0.00020 0.00001 76 4PX 0.00006 0.00051 0.00014 0.00004 -0.00000 77 4PY -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 78 4PZ -0.00001 -0.00015 -0.00015 0.00001 0.00000 66 67 68 69 70 66 4PZ 0.00033 67 5 H 1S 0.00003 0.08404 68 2S 0.00034 0.08404 0.17041 69 3S 0.00017 0.01784 0.05692 0.03971 70 4PX 0.00002 0.00000 0.00000 0.00000 0.00048 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 6 H 1S 0.00003 -0.00001 -0.00079 -0.00278 0.00000 74 2S 0.00034 -0.00079 -0.00604 -0.01129 0.00000 75 3S 0.00017 -0.00278 -0.01129 -0.01131 0.00000 76 4PX 0.00002 0.00000 0.00000 0.00000 -0.00000 77 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 78 4PZ 0.00000 0.00004 0.00029 -0.00010 0.00000 71 72 73 74 75 71 4PY 0.00037 72 4PZ 0.00000 0.00106 73 6 H 1S 0.00000 0.00004 0.08404 74 2S 0.00000 0.00029 0.08404 0.17041 75 3S 0.00000 -0.00010 0.01784 0.05692 0.03971 76 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000 76 77 78 76 4PX 0.00048 77 4PY 0.00000 0.00037 78 4PZ 0.00000 0.00000 0.00106 Gross orbital populations: 1 1 1 C 1S 1.10330 2 2S 0.88549 3 2PX 0.23739 4 2PY 0.17201 5 2PZ 0.23224 6 3S 0.75051 7 3PX 0.51115 8 3PY 0.39531 9 3PZ 0.50933 10 4S 0.42483 11 4PX 0.32031 12 4PY 0.11805 13 4PZ 0.30066 14 5S 0.03302 15 5PX 0.01949 16 5PY 0.00808 17 5PZ 0.01285 18 6D 0 0.00363 19 6D+1 0.00222 20 6D-1 0.00489 21 6D+2 0.00609 22 6D-2 0.00295 23 7D 0 0.00289 24 7D+1 0.00272 25 7D-1 0.03453 26 7D+2 0.00884 27 7D-2 0.02678 28 2 O 1S 1.08390 29 2S 0.90920 30 2PX 0.30692 31 2PY 0.27514 32 2PZ 0.39424 33 3S 0.99819 34 3PX 0.64718 35 3PY 0.61192 36 3PZ 0.79323 37 4S 0.82805 38 4PX 0.42474 39 4PY 0.41524 40 4PZ 0.64202 41 5S -0.00559 42 5PX 0.01323 43 5PY 0.00947 44 5PZ 0.07618 45 6D 0 0.00041 46 6D+1 0.00011 47 6D-1 0.00015 48 6D+2 0.00118 49 6D-2 0.00039 50 7D 0 0.00319 51 7D+1 0.00114 52 7D-1 0.00421 53 7D+2 0.01039 54 7D-2 0.00550 55 3 H 1S 0.27342 56 2S 0.36500 57 3S 0.03825 58 4PX 0.02727 59 4PY 0.01518 60 4PZ 0.02091 61 4 H 1S 0.28294 62 2S 0.49804 63 3S 0.08071 64 4PX 0.01467 65 4PY 0.00324 66 4PZ 0.00522 67 5 H 1S 0.28262 68 2S 0.49770 69 3S 0.09492 70 4PX 0.00661 71 4PY 0.00435 72 4PZ 0.01163 73 6 H 1S 0.28262 74 2S 0.49770 75 3S 0.09492 76 4PX 0.00661 77 4PY 0.00435 78 4PZ 0.01163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.710144 0.186038 -0.014055 0.421308 0.413062 0.413062 2 O 0.186038 8.130609 0.264527 -0.054395 -0.038432 -0.038432 3 H -0.014055 0.264527 0.497336 0.010111 -0.008941 -0.008941 4 H 0.421308 -0.054395 0.010111 0.577686 -0.034946 -0.034946 5 H 0.413062 -0.038432 -0.008941 -0.034946 0.613680 -0.046587 6 H 0.413062 -0.038432 -0.008941 -0.034946 -0.046587 0.613680 Mulliken charges: 1 1 C -0.129560 2 O -0.449915 3 H 0.259963 4 H 0.115182 5 H 0.102165 6 H 0.102165 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189952 2 O -0.189952 Electronic spatial extent (au): = 85.0749 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4508 Y= 1.0234 Z= -0.0000 Tot= 1.7755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9019 YY= -13.5636 ZZ= -13.9909 XY= -2.2192 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2502 YY= -0.4115 ZZ= -0.8388 XY= -2.2192 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1755 YYY= -3.5070 ZZZ= 0.0000 XYY= 2.4758 XXY= -2.0796 XXZ= 0.0000 XZZ= 0.7938 YZZ= -0.0872 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0783 YYYY= -65.1172 ZZZZ= -21.1091 XXXY= -1.3771 XXXZ= 0.0000 YYYX= -1.7734 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.9657 XXZZ= -7.2526 YYZZ= -14.9767 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8306 N-N= 4.023429615481D+01 E-N=-3.521527383764D+02 KE= 1.153250904758D+02 Symmetry A' KE= 1.086695689793D+02 Symmetry A" KE= 6.655521496517D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.127099 29.131206 2 O -10.213974 15.959240 3 O -1.024698 2.580032 4 O -0.689165 1.581756 5 O -0.514775 1.661232 6 O -0.445827 1.177381 7 O -0.432590 1.519257 8 O -0.344930 1.902061 9 O -0.284078 2.150380 10 V -0.001940 0.437034 11 V 0.020897 0.413220 12 V 0.049321 0.242888 13 V 0.052165 0.229788 14 V 0.129843 0.736060 15 V 0.146088 0.640671 16 V 0.155011 0.744869 17 V 0.172239 0.653313 18 V 0.197741 1.596558 19 V 0.203004 0.584312 20 V 0.218901 0.798680 21 V 0.222500 0.615507 22 V 0.295571 0.768526 23 V 0.394335 0.858913 24 V 0.410787 0.875353 25 V 0.493469 1.670731 26 V 0.528688 1.688814 27 V 0.559976 1.750485 28 V 0.567747 1.821529 29 V 0.640667 1.706335 30 V 0.674757 1.315398 31 V 0.705528 1.529209 32 V 0.822373 1.951280 33 V 0.933766 1.611540 34 V 0.943272 1.790441 35 V 0.978899 1.948668 36 V 1.084756 2.629800 37 V 1.131955 2.242629 38 V 1.203537 2.464675 39 V 1.319437 2.050983 40 V 1.396166 2.440336 41 V 1.442772 2.086578 42 V 1.465017 3.573084 43 V 1.538240 2.311652 44 V 1.704733 2.864799 45 V 1.795865 2.576170 46 V 1.849414 2.615103 47 V 1.854912 2.576688 48 V 2.022000 2.969173 49 V 2.079376 3.244604 50 V 2.136397 4.098719 51 V 2.178765 3.618714 52 V 2.200285 3.962578 53 V 2.308472 4.131194 54 V 2.388948 3.259927 55 V 2.410370 3.086230 56 V 2.563963 3.926898 57 V 2.627896 3.964569 58 V 2.661651 3.958139 59 V 2.787579 4.471370 60 V 2.967028 4.960977 61 V 3.138996 5.936959 62 V 3.256152 4.963584 63 V 3.257099 5.604862 64 V 3.335890 5.449954 65 V 3.373540 6.024504 66 V 3.787817 6.782780 67 V 4.175270 6.194195 68 V 4.211417 6.260859 69 V 4.982424 11.768770 70 V 5.347389 11.709480 71 V 5.731415 12.070554 72 V 6.865283 10.272333 73 V 6.955815 10.352871 74 V 6.994668 10.391925 75 V 7.130559 10.550508 76 V 7.299491 10.765978 77 V 23.962942 60.369695 78 V 49.909482 123.715032 Total kinetic energy from orbitals= 1.153250904758D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CH4O methanol Storage needed: 18684 in NPA, 24633 in NBO (********** available) GSVD: LWork= 42 too small for GESVD, short by 11565 words or 11565 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99935 -10.09237 2 C 1 S Val( 2S) 1.08012 -0.27682 3 C 1 S Ryd( 3S) 0.00568 0.67303 4 C 1 S Ryd( 4S) 0.00003 0.67320 5 C 1 S Ryd( 5S) 0.00001 23.05799 6 C 1 px Val( 2p) 1.18888 -0.10550 7 C 1 px Ryd( 4p) 0.00111 0.51828 8 C 1 px Ryd( 5p) 0.00004 2.74191 9 C 1 px Ryd( 3p) 0.00005 0.40847 10 C 1 py Val( 2p) 0.74574 -0.08046 11 C 1 py Ryd( 4p) 0.00464 0.50162 12 C 1 py Ryd( 5p) 0.00029 2.73709 13 C 1 py Ryd( 3p) 0.00004 0.45231 14 C 1 pz Val( 2p) 1.16746 -0.09716 15 C 1 pz Ryd( 4p) 0.00036 0.54090 16 C 1 pz Ryd( 5p) 0.00014 2.71753 17 C 1 pz Ryd( 3p) 0.00000 0.40395 18 C 1 dxy Ryd( 3d) 0.00153 2.11816 19 C 1 dxy Ryd( 4d) 0.00021 2.46179 20 C 1 dxz Ryd( 3d) 0.00047 2.19890 21 C 1 dxz Ryd( 4d) 0.00044 2.51669 22 C 1 dyz Ryd( 3d) 0.00188 2.15317 23 C 1 dyz Ryd( 4d) 0.00010 2.46035 24 C 1 dx2y2 Ryd( 3d) 0.00104 2.29966 25 C 1 dx2y2 Ryd( 4d) 0.00033 2.66118 26 C 1 dz2 Ryd( 3d) 0.00053 2.28469 27 C 1 dz2 Ryd( 4d) 0.00027 2.72180 28 O 2 S Cor( 1S) 1.99979 -18.93179 29 O 2 S Val( 2S) 1.68641 -0.89867 30 O 2 S Ryd( 3S) 0.00113 0.83110 31 O 2 S Ryd( 4S) 0.00052 1.84104 32 O 2 S Ryd( 5S) 0.00000 49.54875 33 O 2 px Val( 2p) 1.61215 -0.28500 34 O 2 px Ryd( 3p) 0.00236 0.55474 35 O 2 px Ryd( 4p) 0.00014 1.36635 36 O 2 px Ryd( 5p) 0.00001 4.68756 37 O 2 py Val( 2p) 1.46298 -0.29207 38 O 2 py Ryd( 3p) 0.00215 0.49928 39 O 2 py Ryd( 4p) 0.00016 1.39312 40 O 2 py Ryd( 5p) 0.00001 4.56158 41 O 2 pz Val( 2p) 1.95770 -0.30115 42 O 2 pz Ryd( 3p) 0.00337 0.46447 43 O 2 pz Ryd( 4p) 0.00001 1.33206 44 O 2 pz Ryd( 5p) 0.00001 4.43155 45 O 2 dxy Ryd( 3d) 0.00157 2.08537 46 O 2 dxy Ryd( 4d) 0.00008 6.99601 47 O 2 dxz Ryd( 3d) 0.00141 1.76997 48 O 2 dxz Ryd( 4d) 0.00002 6.74029 49 O 2 dyz Ryd( 3d) 0.00076 1.87686 50 O 2 dyz Ryd( 4d) 0.00002 6.89033 51 O 2 dx2y2 Ryd( 3d) 0.00153 2.47396 52 O 2 dx2y2 Ryd( 4d) 0.00010 7.18224 53 O 2 dz2 Ryd( 3d) 0.00166 1.99161 54 O 2 dz2 Ryd( 4d) 0.00001 6.86090 55 H 3 S Val( 1S) 0.53910 0.11280 56 H 3 S Ryd( 2S) 0.00102 0.49723 57 H 3 S Ryd( 3S) 0.00034 2.09992 58 H 3 px Ryd( 2p) 0.00078 2.55785 59 H 3 py Ryd( 2p) 0.00084 1.89783 60 H 3 pz Ryd( 2p) 0.00154 1.64461 61 H 4 S Val( 1S) 0.82318 0.01287 62 H 4 S Ryd( 2S) 0.00067 0.58303 63 H 4 S Ryd( 3S) 0.00008 2.11085 64 H 4 px Ryd( 2p) 0.00058 2.67014 65 H 4 py Ryd( 2p) 0.00007 1.90067 66 H 4 pz Ryd( 2p) 0.00016 1.79372 67 H 5 S Val( 1S) 0.84547 0.00091 68 H 5 S Ryd( 2S) 0.00099 0.44935 69 H 5 S Ryd( 3S) 0.00009 2.25180 70 H 5 px Ryd( 2p) 0.00026 1.97492 71 H 5 py Ryd( 2p) 0.00013 1.94846 72 H 5 pz Ryd( 2p) 0.00049 2.41018 73 H 6 S Val( 1S) 0.84547 0.00091 74 H 6 S Ryd( 2S) 0.00099 0.44935 75 H 6 S Ryd( 3S) 0.00009 2.25180 76 H 6 px Ryd( 2p) 0.00026 1.97492 77 H 6 py Ryd( 2p) 0.00013 1.94846 78 H 6 pz Ryd( 2p) 0.00049 2.41018 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20073 1.99935 4.18220 0.01919 6.20073 O 2 -0.73606 1.99979 6.71924 0.01703 8.73606 H 3 0.45639 0.00000 0.53910 0.00452 0.54361 H 4 0.17525 0.00000 0.82318 0.00157 0.82475 H 5 0.15258 0.00000 0.84547 0.00195 0.84742 H 6 0.15258 0.00000 0.84547 0.00195 0.84742 ======================================================================= * Total * -0.00000 3.99914 13.95466 0.04620 18.00000 Natural Population -------------------------------------------------------- Core 3.99914 ( 99.9786% of 4) Valence 13.95466 ( 99.6761% of 14) Natural Minimal Basis 17.95380 ( 99.7433% of 18) Natural Rydberg Basis 0.04620 ( 0.2567% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.10)3S( 0.01)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.69)2p( 5.03)3p( 0.01)3d( 0.01) H 3 1S( 0.54) H 4 1S( 0.82) H 5 1S( 0.85) H 6 1S( 0.85) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.91942 0.08058 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99914 ( 99.979% of 4) Valence Lewis 13.92028 ( 99.431% of 14) ================== ============================ Total Lewis 17.91942 ( 99.552% of 18) ----------------------------------------------------- Valence non-Lewis 0.06164 ( 0.342% of 18) Rydberg non-Lewis 0.01894 ( 0.105% of 18) ================== ============================ Total non-Lewis 0.08058 ( 0.448% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99857) BD ( 1) C 1 - O 2 ( 33.39%) 0.5778* C 1 s( 23.62%)p 3.23( 76.22%)d 0.01( 0.16%) 0.0001 0.4795 -0.0796 0.0001 -0.0010 0.0411 0.0107 -0.0001 0.0027 -0.8692 0.0698 0.0071 -0.0029 0.0000 0.0000 0.0000 -0.0000 -0.0057 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0191 -0.0183 -0.0083 ( 66.61%) 0.8162* O 2 s( 29.29%)p 2.41( 70.56%)d 0.00( 0.14%) -0.0000 0.5408 -0.0208 0.0043 -0.0001 0.0254 0.0129 -0.0080 -0.0006 0.8394 -0.0084 -0.0103 0.0007 0.0000 0.0000 0.0000 0.0000 0.0142 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0040 -0.0262 0.0022 2. (1.99268) BD ( 1) C 1 - H 4 ( 59.05%) 0.7684* C 1 s( 25.39%)p 2.94( 74.55%)d 0.00( 0.06%) -0.0000 0.5037 0.0102 -0.0020 0.0004 -0.8301 -0.0174 -0.0024 0.0010 0.2370 0.0009 -0.0005 0.0040 -0.0000 -0.0000 -0.0000 0.0000 -0.0112 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0181 0.0070 -0.0060 -0.0082 ( 40.95%) 0.6399* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0018 -0.0001 0.0225 -0.0060 0.0000 3. (1.99738) BD ( 1) C 1 - H 5 ( 58.25%) 0.7632* C 1 s( 25.80%)p 2.87( 74.14%)d 0.00( 0.06%) 0.0000 0.5076 0.0182 0.0010 0.0001 0.3925 0.0096 0.0008 -0.0000 0.2961 -0.0061 -0.0010 0.0009 0.7068 0.0109 0.0022 -0.0011 0.0072 0.0006 0.0121 0.0075 0.0129 0.0028 0.0046 0.0003 0.0100 0.0069 ( 41.75%) 0.6461* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0034 -0.0001 -0.0092 -0.0075 -0.0194 4. (1.99738) BD ( 1) C 1 - H 6 ( 58.25%) 0.7632* C 1 s( 25.80%)p 2.87( 74.14%)d 0.00( 0.06%) 0.0000 0.5076 0.0182 0.0010 0.0001 0.3925 0.0096 0.0008 -0.0000 0.2961 -0.0061 -0.0010 0.0009 -0.7068 -0.0109 -0.0022 0.0011 0.0072 0.0006 -0.0121 -0.0075 -0.0129 -0.0028 0.0046 0.0003 0.0100 0.0069 ( 41.75%) 0.6461* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0034 -0.0001 -0.0092 -0.0075 0.0194 5. (1.99012) BD ( 1) O 2 - H 3 ( 73.10%) 0.8550* O 2 s( 20.59%)p 3.85( 79.31%)d 0.01( 0.10%) -0.0001 0.4535 -0.0058 -0.0140 0.0001 0.8312 -0.0268 0.0012 -0.0009 -0.3166 0.0361 -0.0019 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0229 0.0072 -0.0208 0.0001 ( 26.90%) 0.5186* H 3 s( 99.87%)p 0.00( 0.13%) 0.9994 -0.0021 0.0018 -0.0330 0.0143 0.0000 6. (1.99935) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 7. (1.99979) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 -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 0.0000 -0.0000 0.0000 8. (1.98316) LP ( 1) O 2 s( 50.13%)p 0.99( 49.81%)d 0.00( 0.07%) -0.0000 0.7079 0.0136 0.0042 0.0000 -0.5529 -0.0077 -0.0048 -0.0010 -0.4385 -0.0023 0.0003 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0007 0.0066 0.0000 9. (1.96100) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 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 0.9992 0.0245 0.0023 -0.0015 0.0000 0.0000 0.0268 -0.0028 0.0186 -0.0020 0.0000 0.0000 0.0000 0.0000 10. (0.00281) RY*( 1) C 1 s( 25.56%)p 2.69( 68.78%)d 0.22( 5.66%) -0.0000 0.0280 0.5029 -0.0057 -0.0430 0.0031 -0.3685 0.0603 -0.0364 -0.0902 -0.6720 0.2946 -0.0234 0.0000 0.0000 0.0000 -0.0000 0.1509 -0.1195 0.0000 0.0000 0.0000 0.0000 0.1016 -0.0898 0.0319 0.0112 11. (0.00245) RY*( 2) C 1 s( 0.00%)p 1.00( 10.92%)d 8.15( 89.08%) 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 -0.0194 0.2249 0.2406 0.0202 0.0000 0.0000 -0.1898 0.3797 0.8241 -0.1774 0.0000 0.0000 0.0000 0.0000 12. (0.00181) RY*( 3) C 1 s( 0.98%)p10.74( 10.51%)d90.44( 88.51%) -0.0000 0.0037 -0.0488 0.0860 -0.0018 0.0186 -0.1885 -0.1021 -0.1390 -0.0092 -0.1640 -0.0851 -0.0724 -0.0000 -0.0000 -0.0000 0.0000 -0.8396 0.2869 -0.0000 -0.0000 -0.0000 -0.0000 0.2276 -0.0498 0.1237 -0.1682 13. (0.00004) RY*( 4) C 1 s( 12.68%)p 5.76( 72.96%)d 1.13( 14.36%) 14. (0.00000) RY*( 5) C 1 s( 0.41%)p99.99( 97.88%)d 4.15( 1.71%) 15. (0.00000) RY*( 6) C 1 s( 0.04%)p99.99( 98.13%)d43.90( 1.83%) 16. (0.00000) RY*( 7) C 1 s( 81.45%)p 0.20( 16.18%)d 0.03( 2.37%) 17. (0.00000) RY*( 8) C 1 s( 2.80%)p33.97( 95.02%)d 0.78( 2.19%) 18. (0.00000) RY*( 9) C 1 s( 3.32%)p28.76( 95.63%)d 0.31( 1.04%) 19. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 26.37%)d 2.79( 73.63%) 21. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 22. (0.00000) RY*(13) C 1 s( 99.79%)p 0.00( 0.18%)d 0.00( 0.03%) 23. (0.00000) RY*(14) C 1 s( 0.96%)p 2.09( 2.00%)d99.99( 97.04%) 24. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 24.95%)d 3.01( 75.05%) 25. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 37.51%)d 1.67( 62.49%) 26. (0.00000) RY*(17) C 1 s( 68.54%)p 0.40( 27.27%)d 0.06( 4.19%) 27. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 28. (0.00000) RY*(19) C 1 s( 0.23%)p12.58( 2.88%)d99.99( 96.89%) 29. (0.00000) RY*(20) C 1 s( 1.53%)p 6.96( 10.65%)d57.37( 87.82%) 30. (0.00000) RY*(21) C 1 s( 0.13%)p 4.30( 0.57%)d99.99( 99.30%) 31. (0.00000) RY*(22) C 1 s( 0.97%)p 2.30( 2.23%)d99.99( 96.81%) 32. (0.00230) RY*( 1) O 2 s( 0.00%)p 1.00( 95.46%)d 0.05( 4.54%) 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 -0.0192 0.9755 -0.0371 0.0349 0.0000 0.0000 -0.0468 0.0252 -0.1876 -0.0859 0.0000 0.0000 0.0000 0.0000 33. (0.00118) RY*( 2) O 2 s( 4.37%)p18.66( 81.53%)d 3.23( 14.10%) -0.0000 -0.0018 0.1480 0.1476 -0.0045 -0.0041 -0.8757 -0.0641 -0.0370 0.0121 -0.2054 0.0235 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.3106 0.1423 -0.0000 -0.0000 -0.0000 -0.0000 -0.0728 -0.0227 0.1357 -0.0105 34. (0.00037) RY*( 3) O 2 s( 68.91%)p 0.41( 28.00%)d 0.04( 3.09%) -0.0000 -0.0044 -0.5062 0.6578 0.0101 -0.0165 -0.0318 -0.0272 -0.0298 -0.0060 0.5088 0.1132 -0.0735 0.0000 0.0000 0.0000 0.0000 0.1581 0.0024 0.0000 0.0000 0.0000 0.0000 0.0494 0.0433 0.0313 0.0239 35. (0.00004) RY*( 4) O 2 s( 14.06%)p 4.49( 63.16%)d 1.62( 22.78%) 36. (0.00000) RY*( 5) O 2 s( 0.16%)p99.99( 99.79%)d 0.33( 0.05%) 37. (0.00000) RY*( 6) O 2 s( 0.06%)p99.99( 99.92%)d 0.37( 0.02%) 38. (0.00000) RY*( 7) O 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 39. (0.00000) RY*( 8) O 2 s( 10.18%)p 8.82( 89.78%)d 0.00( 0.04%) 40. (0.00000) RY*( 9) O 2 s( 1.72%)p57.07( 98.25%)d 0.02( 0.03%) 41. (0.00000) RY*(10) O 2 s( 92.25%)p 0.08( 7.43%)d 0.00( 0.31%) 42. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00(100.00%) 44. (0.00000) RY*(13) O 2 s( 6.50%)p 1.76( 11.46%)d12.61( 82.04%) 45. (0.00000) RY*(14) O 2 s( 0.10%)p17.99( 1.78%)d99.99( 98.12%) 46. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 47. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 48. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 3.57%)d27.01( 96.43%) 49. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 50. (0.00000) RY*(19) O 2 s( 0.67%)p16.74( 11.21%)d99.99( 88.12%) 51. (0.00000) RY*(20) O 2 s( 0.21%)p 0.38( 0.08%)d99.99( 99.71%) 52. (0.00001) RY*(21) O 2 s( 0.63%)p12.25( 7.75%)d99.99( 91.62%) 53. (0.00000) RY*(22) O 2 s( 0.17%)p 1.12( 0.19%)d99.99( 99.64%) 54. (0.00154) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 55. (0.00106) RY*( 2) H 3 s( 72.15%)p 0.39( 27.85%) 0.0048 0.8301 -0.1802 -0.1380 -0.5093 0.0000 56. (0.00097) RY*( 3) H 3 s( 38.42%)p 1.60( 61.58%) 0.0029 0.5489 0.2880 0.3685 0.6928 0.0000 57. (0.00026) RY*( 4) H 3 s( 84.52%)p 0.18( 15.48%) -0.0094 0.0119 0.9192 -0.3282 -0.2169 0.0000 58. (0.00000) RY*( 5) H 3 s( 5.03%)p18.86( 94.97%) 59. (0.00070) RY*( 1) H 4 s( 95.46%)p 0.05( 4.54%) 0.0016 0.9770 -0.0063 -0.1786 -0.1160 0.0000 60. (0.00016) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 61. (0.00012) RY*( 3) H 4 s( 27.27%)p 2.67( 72.73%) -0.0185 0.1721 0.4927 0.8440 0.1224 0.0000 62. (0.00007) RY*( 4) H 4 s( 76.21%)p 0.31( 23.79%) 63. (0.00003) RY*( 5) H 4 s( 1.11%)p89.01( 98.89%) 64. (0.00111) RY*( 1) H 5 s( 89.57%)p 0.12( 10.43%) 0.0006 0.9464 0.0054 -0.0546 0.2420 -0.2066 65. (0.00018) RY*( 2) H 5 s( 0.25%)p99.99( 99.75%) -0.0019 0.0391 -0.0313 -0.9309 -0.0570 0.3573 66. (0.00012) RY*( 3) H 5 s( 38.40%)p 1.60( 61.60%) -0.0136 -0.2458 0.5687 -0.2981 0.3285 -0.6475 67. (0.00008) RY*( 4) H 5 s( 69.42%)p 0.44( 30.58%) 68. (0.00001) RY*( 5) H 5 s( 2.40%)p40.66( 97.60%) 69. (0.00111) RY*( 1) H 6 s( 89.57%)p 0.12( 10.43%) 0.0006 0.9464 0.0054 -0.0546 0.2420 0.2066 70. (0.00018) RY*( 2) H 6 s( 0.25%)p99.99( 99.75%) -0.0019 0.0391 -0.0313 -0.9309 -0.0570 -0.3573 71. (0.00012) RY*( 3) H 6 s( 38.40%)p 1.60( 61.60%) -0.0136 -0.2458 0.5687 -0.2981 0.3285 0.6475 72. (0.00008) RY*( 4) H 6 s( 69.42%)p 0.44( 30.58%) 73. (0.00001) RY*( 5) H 6 s( 2.40%)p40.66( 97.60%) 74. (0.00115) BD*( 1) C 1 - O 2 ( 66.61%) 0.8162* C 1 s( 23.62%)p 3.23( 76.22%)d 0.01( 0.16%) 0.0001 0.4795 -0.0796 0.0001 -0.0010 0.0411 0.0107 -0.0001 0.0027 -0.8692 0.0698 0.0071 -0.0029 0.0000 0.0000 0.0000 -0.0000 -0.0057 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0191 -0.0183 -0.0083 ( 33.39%) -0.5778* O 2 s( 29.29%)p 2.41( 70.56%)d 0.00( 0.14%) -0.0000 0.5408 -0.0208 0.0043 -0.0001 0.0254 0.0129 -0.0080 -0.0006 0.8394 -0.0084 -0.0103 0.0007 0.0000 0.0000 0.0000 0.0000 0.0142 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0040 -0.0262 0.0022 75. (0.01298) BD*( 1) C 1 - H 4 ( 40.95%) 0.6399* C 1 s( 25.39%)p 2.94( 74.55%)d 0.00( 0.06%) 0.0000 -0.5037 -0.0102 0.0020 -0.0004 0.8301 0.0174 0.0024 -0.0010 -0.2370 -0.0009 0.0005 -0.0040 0.0000 0.0000 0.0000 -0.0000 0.0112 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0070 0.0060 0.0082 ( 59.05%) -0.7684* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0018 0.0001 -0.0225 0.0060 -0.0000 76. (0.02066) BD*( 1) C 1 - H 5 ( 41.75%) 0.6461* C 1 s( 25.80%)p 2.87( 74.14%)d 0.00( 0.06%) -0.0000 -0.5076 -0.0182 -0.0010 -0.0001 -0.3925 -0.0096 -0.0008 0.0000 -0.2961 0.0061 0.0010 -0.0009 -0.7068 -0.0109 -0.0022 0.0011 -0.0072 -0.0006 -0.0121 -0.0075 -0.0129 -0.0028 -0.0046 -0.0003 -0.0100 -0.0069 ( 58.25%) -0.7632* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0034 0.0001 0.0092 0.0075 0.0194 77. (0.02066) BD*( 1) C 1 - H 6 ( 41.75%) 0.6461* C 1 s( 25.80%)p 2.87( 74.14%)d 0.00( 0.06%) -0.0000 -0.5076 -0.0182 -0.0010 -0.0001 -0.3925 -0.0096 -0.0008 0.0000 -0.2961 0.0061 0.0010 -0.0009 0.7068 0.0109 0.0022 -0.0011 -0.0072 -0.0006 0.0121 0.0075 0.0129 0.0028 -0.0046 -0.0003 -0.0100 -0.0069 ( 58.25%) -0.7632* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0034 0.0001 0.0092 0.0075 -0.0194 78. (0.00619) BD*( 1) O 2 - H 3 ( 26.90%) 0.5186* O 2 s( 20.59%)p 3.85( 79.31%)d 0.01( 0.10%) 0.0001 -0.4535 0.0058 0.0140 -0.0001 -0.8312 0.0268 -0.0012 0.0009 0.3166 -0.0361 0.0019 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0012 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 -0.0229 -0.0072 0.0208 -0.0001 ( 73.10%) -0.8550* H 3 s( 99.87%)p 0.00( 0.13%) -0.9994 0.0021 -0.0018 0.0330 -0.0143 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 270.0 90.0 273.9 3.9 90.0 87.9 2.1 3. BD ( 1) C 1 - H 5 35.4 40.1 34.6 35.7 2.6 -- -- -- 4. BD ( 1) C 1 - H 6 144.6 40.1 145.4 35.7 2.6 -- -- -- 8. LP ( 1) O 2 -- -- 90.0 218.0 -- -- -- -- 9. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 55. RY*( 2) H 3 0.51 1.61 0.025 2. BD ( 1) C 1 - H 4 / 33. RY*( 2) O 2 0.57 1.41 0.025 2. BD ( 1) C 1 - H 4 / 78. BD*( 1) O 2 - H 3 2.24 0.95 0.041 3. BD ( 1) C 1 - H 5 / 32. RY*( 1) O 2 0.65 1.12 0.024 3. BD ( 1) C 1 - H 5 / 74. BD*( 1) C 1 - O 2 0.55 0.80 0.019 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) O 2 0.65 1.12 0.024 4. BD ( 1) C 1 - H 6 / 74. BD*( 1) C 1 - O 2 0.55 0.80 0.019 5. BD ( 1) O 2 - H 3 / 10. RY*( 1) C 1 1.67 1.68 0.047 5. BD ( 1) O 2 - H 3 / 12. RY*( 3) C 1 0.69 2.15 0.035 5. BD ( 1) O 2 - H 3 / 75. BD*( 1) C 1 - H 4 1.67 1.10 0.038 6. CR ( 1) C 1 / 74. BD*( 1) C 1 - O 2 1.62 10.37 0.116 7. CR ( 1) O 2 / 10. RY*( 1) C 1 1.66 19.89 0.162 7. CR ( 1) O 2 / 57. RY*( 4) H 3 0.90 21.04 0.123 8. LP ( 1) O 2 / 10. RY*( 1) C 1 2.68 1.58 0.058 8. LP ( 1) O 2 / 12. RY*( 3) C 1 0.70 2.05 0.034 8. LP ( 1) O 2 / 56. RY*( 3) H 3 1.35 2.15 0.048 8. LP ( 1) O 2 / 75. BD*( 1) C 1 - H 4 2.63 1.00 0.046 8. LP ( 1) O 2 / 76. BD*( 1) C 1 - H 5 0.65 0.99 0.023 8. LP ( 1) O 2 / 77. BD*( 1) C 1 - H 6 0.65 0.99 0.023 9. LP ( 2) O 2 / 11. RY*( 2) C 1 2.04 1.82 0.055 9. LP ( 2) O 2 / 54. RY*( 1) H 3 2.15 1.95 0.058 9. LP ( 2) O 2 / 76. BD*( 1) C 1 - H 5 6.29 0.68 0.059 9. LP ( 2) O 2 / 77. BD*( 1) C 1 - H 6 6.29 0.68 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4O) 1. BD ( 1) C 1 - O 2 1.99857 -0.81888 55(v) 2. BD ( 1) C 1 - H 4 1.99268 -0.51724 78(v),33(v) 3. BD ( 1) C 1 - H 5 1.99738 -0.52100 32(v),74(g) 4. BD ( 1) C 1 - H 6 1.99738 -0.52100 32(v),74(g) 5. BD ( 1) O 2 - H 3 1.99012 -0.71712 10(v),75(v),12(v) 6. CR ( 1) C 1 1.99935 -10.09226 74(g) 7. CR ( 1) O 2 1.99979 -18.93206 10(v),57(v) 8. LP ( 1) O 2 1.98316 -0.61537 10(v),75(v),56(v),12(v) 76(v),77(v) 9. LP ( 2) O 2 1.96100 -0.30247 76(v),77(v),54(v),11(v) 10. RY*( 1) C 1 0.00281 0.95989 11. RY*( 2) C 1 0.00245 1.51255 12. RY*( 3) C 1 0.00181 1.43473 13. RY*( 4) C 1 0.00004 0.97072 14. RY*( 5) C 1 0.00000 2.70077 15. RY*( 6) C 1 0.00000 0.43661 16. RY*( 7) C 1 0.00000 0.66563 17. RY*( 8) C 1 0.00000 2.40414 18. RY*( 9) C 1 0.00000 0.42524 19. RY*( 10) C 1 0.00000 1.97969 20. RY*( 11) C 1 0.00000 1.97958 21. RY*( 12) C 1 0.00000 0.39714 22. RY*( 13) C 1 0.00000 22.96266 23. RY*( 14) C 1 0.00000 2.99409 24. RY*( 15) C 1 0.00000 1.63066 25. RY*( 16) C 1 0.00000 2.71930 26. RY*( 17) C 1 0.00000 0.67117 27. RY*( 18) C 1 0.00000 2.77147 28. RY*( 19) C 1 0.00000 2.24101 29. RY*( 20) C 1 0.00000 2.53399 30. RY*( 21) C 1 0.00000 2.24038 31. RY*( 22) C 1 0.00000 2.65143 32. RY*( 1) O 2 0.00230 0.59608 33. RY*( 2) O 2 0.00118 0.88970 34. RY*( 3) O 2 0.00037 0.80173 35. RY*( 4) O 2 0.00004 1.21698 36. RY*( 5) O 2 0.00000 1.40292 37. RY*( 6) O 2 0.00000 4.64195 38. RY*( 7) O 2 0.00000 49.51824 39. RY*( 8) O 2 0.00000 1.13148 40. RY*( 9) O 2 0.00000 4.62886 41. RY*( 10) O 2 0.00000 1.56766 42. RY*( 11) O 2 0.00000 1.30235 43. RY*( 12) O 2 0.00000 4.42217 44. RY*( 13) O 2 0.00000 1.97787 45. RY*( 14) O 2 0.00000 6.83562 46. RY*( 15) O 2 0.00000 1.76758 47. RY*( 16) O 2 0.00000 6.73594 48. RY*( 17) O 2 0.00000 1.85341 49. RY*( 18) O 2 0.00000 6.82930 50. RY*( 19) O 2 0.00000 2.24975 51. RY*( 20) O 2 0.00000 7.17876 52. RY*( 21) O 2 0.00001 1.96310 53. RY*( 22) O 2 0.00000 6.86198 54. RY*( 1) H 3 0.00154 1.64461 55. RY*( 2) H 3 0.00106 0.79223 56. RY*( 3) H 3 0.00097 1.53405 57. RY*( 4) H 3 0.00026 2.10698 58. RY*( 5) H 3 0.00000 2.61093 59. RY*( 1) H 4 0.00070 0.63508 60. RY*( 2) H 4 0.00016 1.79372 61. RY*( 3) H 4 0.00012 2.33904 62. RY*( 4) H 4 0.00007 2.23969 63. RY*( 5) H 4 0.00003 2.04886 64. RY*( 1) H 5 0.00111 0.57693 65. RY*( 2) H 5 0.00018 1.80997 66. RY*( 3) H 5 0.00012 2.11182 67. RY*( 4) H 5 0.00008 2.09792 68. RY*( 5) H 5 0.00001 2.43553 69. RY*( 1) H 6 0.00111 0.57693 70. RY*( 2) H 6 0.00018 1.80997 71. RY*( 3) H 6 0.00012 2.11182 72. RY*( 4) H 6 0.00008 2.09792 73. RY*( 5) H 6 0.00001 2.43553 74. BD*( 1) C 1 - O 2 0.00115 0.28082 75. BD*( 1) C 1 - H 4 0.01298 0.38503 76. BD*( 1) C 1 - H 5 0.02066 0.37394 77. BD*( 1) C 1 - H 6 0.02066 0.37394 78. BD*( 1) O 2 - H 3 0.00619 0.43147 ------------------------------- Total Lewis 17.91942 ( 99.5523%) Valence non-Lewis 0.06164 ( 0.3425%) Rydberg non-Lewis 0.01894 ( 0.1052%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H4O1\ESSELMAN\11-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH4O metha nol\\0,1\C\O,1,1.423705\H,2,0.962262922,1,108.9656726\H,1,1.088991383, 2,106.6239293,3,180.,0\H,1,1.095109633,2,111.9243895,3,-61.49471299,0\ H,1,1.095109633,2,111.9243895,3,61.49471299,0\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-115.767615\RMSD=1.301e-09\Dipole=0.570806,0.,-0.40265 59\Quadrupole=0.9295274,-0.6235934,-0.305934,0.,1.6499482,0.\PG=CS [SG (C1H2O1),X(H2)]\\@ The archive entry for this job was punched. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 1 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 22:45:14 2026.