Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2019 ****************************************** %chk=H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- sf4 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. 0.40535 F -1.57486 0. 0.40535 F 0. 1.01647 -0.76566 F 0. -1.01647 -0.76566 F 1.57486 0. 0.40535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5749 estimate D2E/DX2 ! ! R2 R(1,3) 1.5506 estimate D2E/DX2 ! ! R3 R(1,4) 1.5506 estimate D2E/DX2 ! ! R4 R(1,5) 1.5749 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 81.918 estimate D2E/DX2 ! ! A4 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A6 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(3,1,5,4) -81.918 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.405347 2 9 0 -1.574863 0.000000 0.405347 3 9 0 0.000000 1.016467 -0.765656 4 9 0 0.000000 -1.016467 -0.765656 5 9 0 1.574863 0.000000 0.405347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.574863 0.000000 3 F 1.550630 2.210124 0.000000 4 F 1.550630 2.210124 2.032934 0.000000 5 F 1.574863 3.149727 2.210124 2.210124 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.405347 2 9 0 0.000000 1.574863 0.405347 3 9 0 1.016467 0.000000 -0.765656 4 9 0 -1.016467 0.000000 -0.765656 5 9 0 0.000000 -1.574863 0.405347 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9206602 3.9480986 3.7856687 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 307.3263055432 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.425459753 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.18436 -24.75282 -24.75281 -24.71606 -24.71606 Alpha occ. eigenvalues -- -8.20457 -6.17013 -6.16951 -6.16220 -1.35605 Alpha occ. eigenvalues -- -1.24069 -1.23519 -1.21398 -0.77848 -0.61652 Alpha occ. eigenvalues -- -0.60749 -0.60166 -0.50640 -0.50403 -0.50358 Alpha occ. eigenvalues -- -0.45223 -0.44698 -0.42088 -0.41413 -0.41317 Alpha occ. eigenvalues -- -0.32268 Alpha virt. eigenvalues -- -0.08897 0.08262 0.14214 0.26805 0.29967 Alpha virt. eigenvalues -- 0.30052 0.31651 0.56644 0.58180 0.60033 Alpha virt. eigenvalues -- 0.84033 0.92991 1.09804 1.11256 1.11666 Alpha virt. eigenvalues -- 1.12057 1.13160 1.13964 1.19876 1.22464 Alpha virt. eigenvalues -- 1.31412 1.31928 1.32294 1.42790 1.43490 Alpha virt. eigenvalues -- 1.49010 1.68983 1.71158 1.72457 1.75524 Alpha virt. eigenvalues -- 1.81280 1.81645 1.82638 1.84281 1.84922 Alpha virt. eigenvalues -- 1.89191 1.98461 1.99109 2.03301 2.04304 Alpha virt. eigenvalues -- 2.06799 2.08236 2.09910 2.26806 2.51880 Alpha virt. eigenvalues -- 2.59733 2.86354 2.99266 3.87367 4.03650 Alpha virt. eigenvalues -- 4.14192 4.65724 4.83206 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -89.18436 -24.75282 -24.75281 -24.71606 -24.71606 1 1 S 1S 0.99613 0.00000 0.00001 0.00000 0.00000 2 2S 0.01487 0.00000 0.00001 -0.00002 0.00000 3 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 5 2PZ -0.00015 0.00000 0.00014 0.00000 0.00000 6 3S -0.02402 0.00000 -0.00002 -0.00056 0.00000 7 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00049 9 3PZ 0.00013 0.00000 -0.00054 0.00002 0.00000 10 4S 0.00186 0.00000 -0.00278 -0.00132 0.00000 11 4PX 0.00000 -0.00042 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00191 13 4PZ 0.00039 0.00000 0.00149 0.00035 0.00000 14 5XX 0.00862 0.00000 0.00055 0.00017 0.00000 15 5YY 0.00862 0.00000 0.00005 0.00143 0.00000 16 5ZZ 0.00858 0.00000 0.00069 0.00014 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00065 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 20 2 F 1S 0.00001 0.00000 -0.00003 0.70214 0.70201 21 2S 0.00005 0.00000 -0.00029 0.01394 0.01319 22 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 23 2PY 0.00002 0.00000 0.00001 -0.00041 -0.00037 24 2PZ 0.00001 0.00000 0.00001 -0.00002 -0.00003 25 3S 0.00019 0.00000 0.00130 0.01075 0.01317 26 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 27 3PY -0.00018 0.00000 -0.00013 0.00031 -0.00010 28 3PZ -0.00006 0.00000 -0.00001 -0.00005 0.00001 29 4XX 0.00008 0.00000 -0.00026 -0.00566 -0.00623 30 4YY -0.00018 0.00000 -0.00027 -0.00609 -0.00636 31 4ZZ 0.00007 0.00000 -0.00029 -0.00567 -0.00623 32 4XY 0.00000 0.00011 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 34 4YZ 0.00001 0.00000 -0.00011 0.00001 -0.00001 35 3 F 1S -0.00001 0.70215 0.70200 -0.00008 0.00000 36 2S -0.00009 0.01399 0.01321 -0.00019 0.00000 37 2PX 0.00003 -0.00032 -0.00024 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 2PZ -0.00004 0.00044 0.00038 -0.00001 0.00000 40 3S 0.00068 0.01046 0.01329 0.00092 0.00000 41 3PX -0.00017 0.00012 0.00003 -0.00004 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 43 3PZ 0.00018 -0.00036 0.00000 0.00004 0.00000 44 4XX -0.00013 -0.00566 -0.00644 -0.00018 0.00000 45 4YY -0.00002 -0.00561 -0.00621 -0.00029 0.00000 46 4ZZ -0.00016 -0.00583 -0.00636 -0.00018 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00010 48 4XZ 0.00013 0.00019 0.00014 0.00004 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 50 4 F 1S -0.00001 -0.70215 0.70200 -0.00008 0.00000 51 2S -0.00009 -0.01399 0.01321 -0.00019 0.00000 52 2PX -0.00003 -0.00032 0.00024 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 54 2PZ -0.00004 -0.00044 0.00038 -0.00001 0.00000 55 3S 0.00068 -0.01046 0.01329 0.00092 0.00000 56 3PX 0.00017 0.00012 -0.00003 0.00004 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 58 3PZ 0.00018 0.00036 0.00000 0.00004 0.00000 59 4XX -0.00013 0.00566 -0.00644 -0.00018 0.00000 60 4YY -0.00002 0.00561 -0.00621 -0.00029 0.00000 61 4ZZ -0.00016 0.00583 -0.00636 -0.00018 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00010 63 4XZ -0.00013 0.00019 -0.00014 -0.00004 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 65 5 F 1S 0.00001 0.00000 -0.00003 0.70214 -0.70201 66 2S 0.00005 0.00000 -0.00029 0.01394 -0.01319 67 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 2PY -0.00002 0.00000 -0.00001 0.00041 -0.00037 69 2PZ 0.00001 0.00000 0.00001 -0.00002 0.00003 70 3S 0.00019 0.00000 0.00130 0.01075 -0.01317 71 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 72 3PY 0.00018 0.00000 0.00013 -0.00031 -0.00010 73 3PZ -0.00006 0.00000 -0.00001 -0.00005 -0.00001 74 4XX 0.00008 0.00000 -0.00026 -0.00566 0.00623 75 4YY -0.00018 0.00000 -0.00027 -0.00609 0.00636 76 4ZZ 0.00007 0.00000 -0.00029 -0.00567 0.00623 77 4XY 0.00000 -0.00011 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 79 4YZ -0.00001 0.00000 0.00011 -0.00001 -0.00001 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (A1)--O Eigenvalues -- -8.20457 -6.17013 -6.16951 -6.16220 -1.35605 1 1 S 1S -0.27996 0.00000 0.00000 -0.00568 0.03456 2 2S 1.02290 0.00000 0.00000 0.02161 -0.15588 3 2PX 0.00000 0.00000 0.99114 0.00000 0.00000 4 2PY 0.00000 0.99074 0.00000 0.00000 0.00000 5 2PZ -0.01912 0.00000 0.00000 0.99098 0.05635 6 3S 0.06809 0.00000 0.00000 -0.00060 0.29559 7 3PX 0.00000 0.00000 0.03074 0.00000 0.00000 8 3PY 0.00000 0.03274 0.00000 0.00000 0.00000 9 3PZ -0.00416 0.00000 0.00000 0.03078 -0.11301 10 4S -0.00805 0.00000 0.00000 -0.00909 0.01436 11 4PX 0.00000 0.00000 -0.00601 0.00000 0.00000 12 4PY 0.00000 -0.00290 0.00000 0.00000 0.00000 13 4PZ -0.00100 0.00000 0.00000 -0.00223 0.00965 14 5XX -0.01423 0.00000 0.00000 0.00060 -0.00783 15 5YY -0.01234 0.00000 0.00000 0.00276 -0.00260 16 5ZZ -0.01393 0.00000 0.00000 -0.00355 0.00651 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00435 0.00000 0.00000 19 5YZ 0.00000 -0.00208 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00014 0.00000 -0.00020 -0.06400 21 2S 0.00053 0.00209 0.00000 -0.00099 0.14571 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00020 -0.00047 0.00000 0.00000 -0.04401 24 2PZ -0.00001 0.00003 0.00000 0.00009 -0.00775 25 3S -0.00218 -0.00778 0.00000 0.00401 0.11611 26 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 27 3PY 0.00262 0.00453 0.00000 -0.00010 -0.01960 28 3PZ 0.00024 -0.00001 0.00000 -0.00092 -0.00248 29 4XX 0.00033 0.00133 0.00000 -0.00060 0.00474 30 4YY -0.00062 0.00046 0.00000 -0.00116 0.01364 31 4ZZ 0.00035 0.00134 0.00000 -0.00059 0.00436 32 4XY 0.00000 0.00000 0.00079 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 34 4YZ -0.00016 -0.00019 0.00000 0.00084 -0.00025 35 3 F 1S 0.00004 0.00000 -0.00004 -0.00024 -0.12246 36 2S 0.00084 0.00000 0.00100 -0.00263 0.27672 37 2PX -0.00013 0.00000 -0.00022 0.00021 -0.05657 38 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 39 2PZ 0.00022 0.00000 0.00027 -0.00025 0.05412 40 3S -0.00365 0.00000 -0.00338 0.01011 0.23176 41 3PX 0.00187 0.00000 0.00217 -0.00309 -0.02494 42 3PY 0.00000 -0.00101 0.00000 0.00000 0.00000 43 3PZ -0.00217 0.00000 -0.00299 0.00289 0.02559 44 4XX 0.00017 0.00000 0.00051 -0.00067 0.01311 45 4YY 0.00052 0.00000 0.00065 -0.00149 0.00556 46 4ZZ 0.00014 0.00000 -0.00073 -0.00169 0.01725 47 4XY 0.00000 0.00072 0.00000 0.00000 0.00000 48 4XZ 0.00046 0.00000 0.00063 -0.00067 -0.01040 49 4YZ 0.00000 -0.00082 0.00000 0.00000 0.00000 50 4 F 1S 0.00004 0.00000 0.00004 -0.00024 -0.12246 51 2S 0.00084 0.00000 -0.00100 -0.00263 0.27672 52 2PX 0.00013 0.00000 -0.00022 -0.00021 0.05657 53 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 54 2PZ 0.00022 0.00000 -0.00027 -0.00025 0.05412 55 3S -0.00365 0.00000 0.00338 0.01011 0.23176 56 3PX -0.00187 0.00000 0.00217 0.00309 0.02494 57 3PY 0.00000 -0.00101 0.00000 0.00000 0.00000 58 3PZ -0.00217 0.00000 0.00299 0.00289 0.02559 59 4XX 0.00017 0.00000 -0.00051 -0.00067 0.01311 60 4YY 0.00052 0.00000 -0.00065 -0.00149 0.00556 61 4ZZ 0.00014 0.00000 0.00073 -0.00169 0.01725 62 4XY 0.00000 -0.00072 0.00000 0.00000 0.00000 63 4XZ -0.00046 0.00000 0.00063 0.00067 0.01040 64 4YZ 0.00000 -0.00082 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 -0.00014 0.00000 -0.00020 -0.06400 66 2S 0.00053 -0.00209 0.00000 -0.00099 0.14571 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00020 -0.00047 0.00000 0.00000 0.04401 69 2PZ -0.00001 -0.00003 0.00000 0.00009 -0.00775 70 3S -0.00218 0.00778 0.00000 0.00401 0.11611 71 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 72 3PY -0.00262 0.00453 0.00000 0.00010 0.01960 73 3PZ 0.00024 0.00001 0.00000 -0.00092 -0.00248 74 4XX 0.00033 -0.00133 0.00000 -0.00060 0.00474 75 4YY -0.00062 -0.00046 0.00000 -0.00116 0.01364 76 4ZZ 0.00035 -0.00134 0.00000 -0.00059 0.00436 77 4XY 0.00000 0.00000 -0.00079 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 79 4YZ 0.00016 -0.00019 0.00000 -0.00084 0.00025 11 12 13 14 15 (B1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -1.24069 -1.23519 -1.21398 -0.77848 -0.61652 1 1 S 1S 0.00000 0.00000 0.01047 0.06249 0.00000 2 2S 0.00000 0.00000 -0.04696 -0.27111 0.00000 3 2PX -0.06396 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.08585 0.00000 0.00000 -0.16192 5 2PZ 0.00000 0.00000 -0.03622 0.01734 0.00000 6 3S 0.00000 0.00000 0.09232 0.67678 0.00000 7 3PX 0.12635 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.16929 0.00000 0.00000 0.41589 9 3PZ 0.00000 0.00000 0.07175 -0.04908 0.00000 10 4S 0.00000 0.00000 0.00734 0.05512 0.00000 11 4PX -0.00537 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00519 0.00000 0.00000 -0.00691 13 4PZ 0.00000 0.00000 -0.00036 0.04805 0.00000 14 5XX 0.00000 0.00000 -0.02757 -0.00674 0.00000 15 5YY 0.00000 0.00000 0.06750 -0.01524 0.00000 16 5ZZ 0.00000 0.00000 -0.03973 -0.01044 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.05276 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00766 0.00000 0.00000 -0.04414 20 2 F 1S 0.00000 -0.15744 -0.14014 0.06477 0.05558 21 2S 0.00000 0.35230 0.31380 -0.14001 -0.12379 22 2PX 0.01009 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.06547 -0.05204 -0.14912 -0.31746 24 2PZ 0.00000 -0.00241 0.00447 0.00162 -0.05007 25 3S 0.00000 0.32651 0.29988 -0.20133 -0.18492 26 3PX 0.00374 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.03771 -0.03047 -0.07888 -0.18447 28 3PZ 0.00000 -0.00214 0.00042 -0.00112 -0.04095 29 4XX 0.00000 0.00634 0.00558 -0.00046 -0.00303 30 4YY 0.00000 0.02629 0.01570 0.01210 0.01696 31 4ZZ 0.00000 0.00532 0.00455 -0.00074 -0.00243 32 4XY 0.00024 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00060 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00113 0.00138 -0.00039 0.00505 35 3 F 1S -0.16293 0.00000 0.08434 0.06712 0.00000 36 2S 0.36590 0.00000 -0.19081 -0.15475 0.00000 37 2PX -0.03112 0.00000 0.02187 -0.12030 0.00000 38 2PY 0.00000 0.01634 0.00000 0.00000 0.18135 39 2PZ 0.05581 0.00000 -0.01502 0.14573 0.00000 40 3S 0.34650 0.00000 -0.18045 -0.18930 0.00000 41 3PX -0.02273 0.00000 0.01237 -0.06370 0.00000 42 3PY 0.00000 0.00655 0.00000 0.00000 0.12238 43 3PZ 0.03311 0.00000 -0.00985 0.07957 0.00000 44 4XX 0.01339 0.00000 -0.00652 0.00049 0.00000 45 4YY 0.00481 0.00000 -0.00188 -0.00591 0.00000 46 4ZZ 0.01615 0.00000 -0.00757 0.00481 0.00000 47 4XY 0.00000 0.00005 0.00000 0.00000 -0.00940 48 4XZ -0.01120 0.00000 0.00374 -0.00925 0.00000 49 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00893 50 4 F 1S 0.16293 0.00000 0.08434 0.06712 0.00000 51 2S -0.36590 0.00000 -0.19081 -0.15475 0.00000 52 2PX -0.03112 0.00000 -0.02187 0.12030 0.00000 53 2PY 0.00000 0.01634 0.00000 0.00000 0.18135 54 2PZ -0.05581 0.00000 -0.01502 0.14573 0.00000 55 3S -0.34650 0.00000 -0.18045 -0.18930 0.00000 56 3PX -0.02273 0.00000 -0.01237 0.06370 0.00000 57 3PY 0.00000 0.00655 0.00000 0.00000 0.12238 58 3PZ -0.03311 0.00000 -0.00985 0.07957 0.00000 59 4XX -0.01339 0.00000 -0.00652 0.00049 0.00000 60 4YY -0.00481 0.00000 -0.00188 -0.00591 0.00000 61 4ZZ -0.01615 0.00000 -0.00757 0.00481 0.00000 62 4XY 0.00000 -0.00005 0.00000 0.00000 0.00940 63 4XZ -0.01120 0.00000 -0.00374 0.00925 0.00000 64 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00893 65 5 F 1S 0.00000 0.15744 -0.14014 0.06477 -0.05558 66 2S 0.00000 -0.35230 0.31380 -0.14001 0.12379 67 2PX 0.01009 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.06547 0.05204 0.14912 -0.31746 69 2PZ 0.00000 0.00241 0.00447 0.00162 0.05007 70 3S 0.00000 -0.32651 0.29988 -0.20133 0.18492 71 3PX 0.00374 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.03771 0.03047 0.07888 -0.18447 73 3PZ 0.00000 0.00214 0.00042 -0.00112 0.04095 74 4XX 0.00000 -0.00634 0.00558 -0.00046 0.00303 75 4YY 0.00000 -0.02629 0.01570 0.01210 -0.01696 76 4ZZ 0.00000 -0.00532 0.00455 -0.00074 0.00243 77 4XY -0.00024 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00060 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00113 -0.00138 0.00039 0.00505 16 17 18 19 20 (B1)--O (A1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.60749 -0.60166 -0.50640 -0.50403 -0.50358 1 1 S 1S 0.00000 0.01682 -0.00439 0.00000 0.00000 2 2S 0.00000 -0.07896 0.01682 0.00000 0.00000 3 2PX -0.16526 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.05387 5 2PZ 0.00000 -0.15576 0.04735 0.00000 0.00000 6 3S 0.00000 0.17180 -0.05427 0.00000 0.00000 7 3PX 0.42601 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.13692 9 3PZ 0.00000 0.40207 -0.12229 0.00000 0.00000 10 4S 0.00000 0.13133 0.01561 0.00000 0.00000 11 4PX 0.05480 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.02739 13 4PZ 0.00000 0.04530 -0.01018 0.00000 0.00000 14 5XX 0.00000 0.01206 0.08874 0.00000 0.00000 15 5YY 0.00000 0.04633 -0.07211 0.00000 0.00000 16 5ZZ 0.00000 -0.08005 -0.02061 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.09724 0.00000 18 5XZ -0.06920 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.08532 20 2 F 1S 0.00000 0.02303 -0.01105 0.00000 -0.00889 21 2S 0.00000 -0.03735 0.02162 0.00000 0.00989 22 2PX 0.13069 0.00000 0.00000 0.28606 0.00000 23 2PY 0.00000 -0.13408 0.17183 0.00000 0.19306 24 2PZ 0.00000 0.12835 -0.06165 0.00000 -0.26922 25 3S 0.00000 -0.10874 0.03558 0.00000 0.04394 26 3PX 0.08144 0.00000 0.00000 0.21944 0.00000 27 3PY 0.00000 -0.07315 0.11149 0.00000 0.12695 28 3PZ 0.00000 0.08225 -0.03755 0.00000 -0.20422 29 4XX 0.00000 0.00680 0.00374 0.00000 -0.00098 30 4YY 0.00000 0.01041 -0.00633 0.00000 -0.02000 31 4ZZ 0.00000 0.00318 -0.00253 0.00000 0.00085 32 4XY -0.00853 0.00000 0.00000 -0.01857 0.00000 33 4XZ 0.00021 0.00000 0.00000 -0.00386 0.00000 34 4YZ 0.00000 -0.00832 0.00228 0.00000 0.01647 35 3 F 1S 0.04853 -0.03216 0.00622 0.00000 0.00000 36 2S -0.09655 0.06971 0.00148 0.00000 0.00000 37 2PX -0.13802 0.30899 0.18028 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.33844 0.29268 39 2PZ 0.32272 -0.04422 0.37240 0.00000 0.00000 40 3S -0.18970 0.10958 -0.05250 0.00000 0.00000 41 3PX -0.07847 0.19367 0.14313 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.24702 0.21842 43 3PZ 0.18809 -0.01112 0.26097 0.00000 0.00000 44 4XX 0.00387 -0.01505 -0.01156 0.00000 0.00000 45 4YY 0.00175 -0.00010 0.00407 0.00000 0.00000 46 4ZZ 0.01851 0.00796 0.02952 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00957 -0.01481 48 4XZ -0.00896 0.00793 -0.00518 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.01869 0.01109 50 4 F 1S -0.04853 -0.03216 0.00622 0.00000 0.00000 51 2S 0.09655 0.06971 0.00148 0.00000 0.00000 52 2PX -0.13802 -0.30899 -0.18028 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 -0.33844 0.29268 54 2PZ -0.32272 -0.04422 0.37240 0.00000 0.00000 55 3S 0.18970 0.10958 -0.05250 0.00000 0.00000 56 3PX -0.07847 -0.19367 -0.14313 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 -0.24702 0.21842 58 3PZ -0.18809 -0.01112 0.26097 0.00000 0.00000 59 4XX -0.00387 -0.01505 -0.01156 0.00000 0.00000 60 4YY -0.00175 -0.00010 0.00407 0.00000 0.00000 61 4ZZ -0.01851 0.00796 0.02952 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 -0.00957 0.01481 63 4XZ -0.00896 -0.00793 0.00518 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.01869 0.01109 65 5 F 1S 0.00000 0.02303 -0.01105 0.00000 0.00889 66 2S 0.00000 -0.03735 0.02162 0.00000 -0.00989 67 2PX 0.13069 0.00000 0.00000 -0.28606 0.00000 68 2PY 0.00000 0.13408 -0.17183 0.00000 0.19306 69 2PZ 0.00000 0.12835 -0.06165 0.00000 0.26922 70 3S 0.00000 -0.10874 0.03558 0.00000 -0.04394 71 3PX 0.08144 0.00000 0.00000 -0.21944 0.00000 72 3PY 0.00000 0.07315 -0.11149 0.00000 0.12695 73 3PZ 0.00000 0.08225 -0.03755 0.00000 0.20422 74 4XX 0.00000 0.00680 0.00374 0.00000 0.00098 75 4YY 0.00000 0.01041 -0.00633 0.00000 0.02000 76 4ZZ 0.00000 0.00318 -0.00253 0.00000 -0.00085 77 4XY 0.00853 0.00000 0.00000 -0.01857 0.00000 78 4XZ 0.00021 0.00000 0.00000 0.00386 0.00000 79 4YZ 0.00000 0.00832 -0.00228 0.00000 0.01647 21 22 23 24 25 (A1)--O (B1)--O (B1)--O (B2)--O (A2)--O Eigenvalues -- -0.45223 -0.44698 -0.42088 -0.41413 -0.41317 1 1 S 1S 0.00650 0.00000 0.00000 0.00000 0.00000 2 2S -0.02846 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.00905 0.00135 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.01087 0.00000 5 2PZ -0.03351 0.00000 0.00000 0.00000 0.00000 6 3S 0.08052 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.02498 -0.00376 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02894 0.00000 9 3PZ 0.08995 0.00000 0.00000 0.00000 0.00000 10 4S 0.02526 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.14838 0.03508 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.12814 0.00000 13 4PZ 0.13488 0.00000 0.00000 0.00000 0.00000 14 5XX 0.02591 0.00000 0.00000 0.00000 0.00000 15 5YY -0.09687 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.05234 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.02850 18 5XZ 0.00000 0.06778 0.00845 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02803 0.00000 20 2 F 1S -0.00681 0.00000 0.00000 0.00632 0.00000 21 2S 0.00222 0.00000 0.00000 0.00172 0.00000 22 2PX 0.00000 0.36551 -0.21594 0.00000 0.36128 23 2PY 0.21800 0.00000 0.00000 0.10621 0.00000 24 2PZ 0.37826 0.00000 0.00000 0.37239 0.00000 25 3S 0.03502 0.00000 0.00000 -0.08000 0.00000 26 3PX 0.00000 0.25060 -0.15792 0.00000 0.25589 27 3PY 0.14404 0.00000 0.00000 0.08762 0.00000 28 3PZ 0.25863 0.00000 0.00000 0.26158 0.00000 29 4XX -0.00352 0.00000 0.00000 0.00976 0.00000 30 4YY -0.01092 0.00000 0.00000 -0.00435 0.00000 31 4ZZ -0.00300 0.00000 0.00000 0.00958 0.00000 32 4XY 0.00000 -0.01680 0.00983 0.00000 -0.01419 33 4XZ 0.00000 0.00103 0.00030 0.00000 0.00368 34 4YZ -0.01818 0.00000 0.00000 -0.01458 0.00000 35 3 F 1S -0.00360 0.00432 0.00397 0.00000 0.00000 36 2S 0.00170 -0.01402 -0.01275 0.00000 0.00000 37 2PX -0.13744 0.28307 0.37506 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.30503 -0.33929 39 2PZ 0.04625 -0.08819 0.24428 0.00000 0.00000 40 3S 0.05072 -0.03837 -0.01431 0.00000 0.00000 41 3PX -0.10503 0.19397 0.25945 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.18946 -0.22706 43 3PZ 0.03005 -0.06971 0.16494 0.00000 0.00000 44 4XX 0.00518 -0.01188 -0.01507 0.00000 0.00000 45 4YY -0.01048 0.00468 -0.00476 0.00000 0.00000 46 4ZZ -0.00066 -0.00423 0.01264 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00482 0.00798 48 4XZ -0.00441 0.01365 0.00962 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00687 -0.00867 50 4 F 1S -0.00360 -0.00432 -0.00397 0.00000 0.00000 51 2S 0.00170 0.01402 0.01275 0.00000 0.00000 52 2PX 0.13744 0.28307 0.37506 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.30503 0.33929 54 2PZ 0.04625 0.08819 -0.24428 0.00000 0.00000 55 3S 0.05072 0.03837 0.01431 0.00000 0.00000 56 3PX 0.10503 0.19397 0.25945 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.18946 0.22706 58 3PZ 0.03005 0.06971 -0.16494 0.00000 0.00000 59 4XX 0.00518 0.01188 0.01507 0.00000 0.00000 60 4YY -0.01048 -0.00468 0.00476 0.00000 0.00000 61 4ZZ -0.00066 0.00423 -0.01264 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00482 0.00798 63 4XZ 0.00441 0.01365 0.00962 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00687 0.00867 65 5 F 1S -0.00681 0.00000 0.00000 -0.00632 0.00000 66 2S 0.00222 0.00000 0.00000 -0.00172 0.00000 67 2PX 0.00000 0.36551 -0.21594 0.00000 -0.36128 68 2PY -0.21800 0.00000 0.00000 0.10621 0.00000 69 2PZ 0.37826 0.00000 0.00000 -0.37239 0.00000 70 3S 0.03502 0.00000 0.00000 0.08000 0.00000 71 3PX 0.00000 0.25060 -0.15792 0.00000 -0.25589 72 3PY -0.14404 0.00000 0.00000 0.08762 0.00000 73 3PZ 0.25863 0.00000 0.00000 -0.26158 0.00000 74 4XX -0.00352 0.00000 0.00000 -0.00976 0.00000 75 4YY -0.01092 0.00000 0.00000 0.00435 0.00000 76 4ZZ -0.00300 0.00000 0.00000 -0.00958 0.00000 77 4XY 0.00000 0.01680 -0.00983 0.00000 -0.01419 78 4XZ 0.00000 0.00103 0.00030 0.00000 -0.00368 79 4YZ 0.01818 0.00000 0.00000 -0.01458 0.00000 26 27 28 29 30 (A1)--O (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- -0.32268 -0.08897 0.08262 0.14214 0.26805 1 1 S 1S 0.03681 0.00000 0.05799 0.00000 -0.04666 2 2S -0.17423 0.00000 -0.20723 0.00000 -0.04640 3 2PX 0.00000 -0.24278 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.25327 0.00000 5 2PZ -0.13822 0.00000 0.18363 0.00000 0.11173 6 3S 0.39952 0.00000 0.90292 0.00000 -1.46027 7 3PX 0.00000 0.73454 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.81565 0.00000 9 3PZ 0.38438 0.00000 -0.58286 0.00000 -0.41154 10 4S 0.44765 0.00000 0.10486 0.00000 2.90883 11 4PX 0.00000 0.54852 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.08916 0.00000 13 4PZ 0.07720 0.00000 -0.70714 0.00000 -0.68350 14 5XX 0.03887 0.00000 0.03376 0.00000 0.07053 15 5YY -0.11865 0.00000 0.01312 0.00000 0.01433 16 5ZZ 0.04200 0.00000 -0.06701 0.00000 -0.06531 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.13097 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02549 0.00000 20 2 F 1S 0.01692 0.00000 0.01828 0.07650 0.04061 21 2S -0.02627 0.00000 -0.04893 -0.11249 0.00683 22 2PX 0.00000 -0.18855 0.00000 0.00000 0.00000 23 2PY 0.29141 0.00000 0.15866 0.26722 -0.07315 24 2PZ -0.23837 0.00000 0.11739 -0.04645 0.05472 25 3S -0.14018 0.00000 -0.08926 -0.73065 -0.62951 26 3PX 0.00000 -0.18170 0.00000 0.00000 0.00000 27 3PY 0.22932 0.00000 0.14133 0.36364 0.17166 28 3PZ -0.17534 0.00000 0.13572 -0.00634 0.09539 29 4XX 0.00756 0.00000 -0.00268 0.03162 0.06052 30 4YY 0.00032 0.00000 0.00819 0.02149 -0.00659 31 4ZZ 0.00960 0.00000 -0.01003 0.02955 0.04780 32 4XY 0.00000 -0.00402 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00789 0.00000 0.00000 0.00000 34 4YZ 0.00255 0.00000 0.00563 -0.00738 -0.00245 35 3 F 1S 0.00900 0.03444 0.05535 0.00000 0.06400 36 2S -0.01382 -0.02272 -0.08572 0.00000 -0.03721 37 2PX -0.01063 0.01608 0.20769 0.00000 -0.02953 38 2PY 0.00000 0.00000 0.00000 -0.13653 0.00000 39 2PZ -0.13012 -0.24027 -0.20567 0.00000 -0.00179 40 3S -0.06812 -0.34734 -0.48480 0.00000 -0.90720 41 3PX -0.00431 0.03171 0.25523 0.00000 0.21575 42 3PY 0.00000 0.00000 0.00000 -0.18469 0.00000 43 3PZ -0.10946 -0.23617 -0.19544 0.00000 -0.17608 44 4XX 0.00160 0.02521 0.01978 0.00000 0.02278 45 4YY 0.00330 0.02275 0.01706 0.00000 0.05170 46 4ZZ -0.00188 0.03272 0.02535 0.00000 0.03644 47 4XY 0.00000 0.00000 0.00000 -0.00103 0.00000 48 4XZ 0.00690 0.00408 -0.00886 0.00000 0.03567 49 4YZ 0.00000 0.00000 0.00000 0.00736 0.00000 50 4 F 1S 0.00900 -0.03444 0.05535 0.00000 0.06400 51 2S -0.01382 0.02272 -0.08572 0.00000 -0.03721 52 2PX 0.01063 0.01608 -0.20769 0.00000 0.02953 53 2PY 0.00000 0.00000 0.00000 -0.13653 0.00000 54 2PZ -0.13012 0.24027 -0.20567 0.00000 -0.00179 55 3S -0.06812 0.34734 -0.48480 0.00000 -0.90720 56 3PX 0.00431 0.03171 -0.25523 0.00000 -0.21575 57 3PY 0.00000 0.00000 0.00000 -0.18469 0.00000 58 3PZ -0.10946 0.23617 -0.19544 0.00000 -0.17608 59 4XX 0.00160 -0.02521 0.01978 0.00000 0.02278 60 4YY 0.00330 -0.02275 0.01706 0.00000 0.05170 61 4ZZ -0.00188 -0.03272 0.02535 0.00000 0.03644 62 4XY 0.00000 0.00000 0.00000 0.00103 0.00000 63 4XZ -0.00690 0.00408 0.00886 0.00000 -0.03567 64 4YZ 0.00000 0.00000 0.00000 0.00736 0.00000 65 5 F 1S 0.01692 0.00000 0.01828 -0.07650 0.04061 66 2S -0.02627 0.00000 -0.04893 0.11249 0.00683 67 2PX 0.00000 -0.18855 0.00000 0.00000 0.00000 68 2PY -0.29141 0.00000 -0.15866 0.26722 0.07315 69 2PZ -0.23837 0.00000 0.11739 0.04645 0.05472 70 3S -0.14018 0.00000 -0.08926 0.73065 -0.62951 71 3PX 0.00000 -0.18170 0.00000 0.00000 0.00000 72 3PY -0.22932 0.00000 -0.14133 0.36364 -0.17166 73 3PZ -0.17534 0.00000 0.13572 0.00634 0.09539 74 4XX 0.00756 0.00000 -0.00268 -0.03162 0.06052 75 4YY 0.00032 0.00000 0.00819 -0.02149 -0.00659 76 4ZZ 0.00960 0.00000 -0.01003 -0.02955 0.04780 77 4XY 0.00000 0.00402 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00789 0.00000 0.00000 0.00000 79 4YZ -0.00255 0.00000 -0.00563 -0.00738 0.00245 31 32 33 34 35 (A1)--V (B1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 0.29967 0.30052 0.31651 0.56644 0.58180 1 1 S 1S 0.00477 0.00000 0.00000 0.00000 0.00000 2 2S 0.01908 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.26120 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.25170 0.00000 -0.06523 5 2PZ 0.25300 0.00000 0.00000 0.00000 0.00000 6 3S 0.21139 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -1.09564 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.05100 0.00000 0.28941 9 3PZ -1.05446 0.00000 0.00000 0.00000 0.00000 10 4S -0.57364 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.50900 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 1.77827 0.00000 -0.32607 13 4PZ 1.66292 0.00000 0.00000 0.00000 0.00000 14 5XX -0.14556 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00441 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.08400 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.81074 0.00000 18 5XZ 0.00000 -0.00647 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.16314 0.00000 0.75667 20 2 F 1S -0.00786 0.00000 0.03303 0.00000 -0.00160 21 2S -0.03871 0.00000 0.11853 0.00000 0.07828 22 2PX 0.00000 -0.05445 0.00000 -0.25939 0.00000 23 2PY 0.01893 0.00000 -0.23563 0.00000 0.04770 24 2PZ -0.05327 0.00000 -0.07877 0.00000 -0.24353 25 3S 0.18594 0.00000 -0.81988 0.00000 -0.04940 26 3PX 0.00000 -0.12721 0.00000 0.06728 0.00000 27 3PY -0.03850 0.00000 -0.02027 0.00000 0.01316 28 3PZ -0.14897 0.00000 -0.00039 0.00000 0.06665 29 4XX -0.03114 0.00000 0.09390 0.00000 0.02212 30 4YY -0.01785 0.00000 0.03639 0.00000 0.04833 31 4ZZ -0.01572 0.00000 0.09025 0.00000 0.01722 32 4XY 0.00000 0.03200 0.00000 -0.11421 0.00000 33 4XZ 0.00000 0.00665 0.00000 -0.00670 0.00000 34 4YZ 0.03629 0.00000 -0.02317 0.00000 -0.11094 35 3 F 1S -0.02582 0.01483 0.00000 0.00000 0.00000 36 2S -0.13515 0.09818 0.00000 0.00000 0.00000 37 2PX 0.15295 -0.14844 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 -0.01058 -0.18055 0.23767 39 2PZ -0.13270 0.09326 0.00000 0.00000 0.00000 40 3S 0.74292 -0.46817 0.00000 0.00000 0.00000 41 3PX -0.05613 -0.09931 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.15550 0.04763 -0.05418 43 3PZ -0.05931 -0.02379 0.00000 0.00000 0.00000 44 4XX -0.03352 0.06910 0.00000 0.00000 0.00000 45 4YY -0.08279 0.05790 0.00000 0.00000 0.00000 46 4ZZ -0.09628 0.02652 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.04362 -0.02789 0.08196 48 4XZ -0.03151 0.01866 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.03670 0.08566 -0.04496 50 4 F 1S -0.02582 -0.01483 0.00000 0.00000 0.00000 51 2S -0.13515 -0.09818 0.00000 0.00000 0.00000 52 2PX -0.15295 -0.14844 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 -0.01058 0.18055 0.23767 54 2PZ -0.13270 -0.09326 0.00000 0.00000 0.00000 55 3S 0.74292 0.46817 0.00000 0.00000 0.00000 56 3PX 0.05613 -0.09931 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 -0.15550 -0.04763 -0.05418 58 3PZ -0.05931 0.02379 0.00000 0.00000 0.00000 59 4XX -0.03352 -0.06910 0.00000 0.00000 0.00000 60 4YY -0.08279 -0.05790 0.00000 0.00000 0.00000 61 4ZZ -0.09628 -0.02652 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 -0.04362 -0.02789 -0.08196 63 4XZ 0.03151 0.01866 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.03670 -0.08566 -0.04496 65 5 F 1S -0.00786 0.00000 -0.03303 0.00000 0.00160 66 2S -0.03871 0.00000 -0.11853 0.00000 -0.07828 67 2PX 0.00000 -0.05445 0.00000 0.25939 0.00000 68 2PY -0.01893 0.00000 -0.23563 0.00000 0.04770 69 2PZ -0.05327 0.00000 0.07877 0.00000 0.24353 70 3S 0.18594 0.00000 0.81988 0.00000 0.04940 71 3PX 0.00000 -0.12721 0.00000 -0.06728 0.00000 72 3PY 0.03850 0.00000 -0.02027 0.00000 0.01316 73 3PZ -0.14897 0.00000 0.00039 0.00000 -0.06665 74 4XX -0.03114 0.00000 -0.09390 0.00000 -0.02212 75 4YY -0.01785 0.00000 -0.03639 0.00000 -0.04833 76 4ZZ -0.01572 0.00000 -0.09025 0.00000 -0.01722 77 4XY 0.00000 -0.03200 0.00000 -0.11421 0.00000 78 4XZ 0.00000 0.00665 0.00000 0.00670 0.00000 79 4YZ -0.03629 0.00000 -0.02317 0.00000 -0.11094 36 37 38 39 40 (A1)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.60033 0.84033 0.92991 1.09804 1.11256 1 1 S 1S 0.00006 0.00000 0.00232 0.00000 0.00543 2 2S 0.02478 0.00000 -0.01029 0.00000 0.00573 3 2PX 0.00000 0.03755 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.03196 0.00000 5 2PZ 0.03264 0.00000 -0.03137 0.00000 0.02588 6 3S 0.09402 0.00000 0.02328 0.00000 0.11686 7 3PX 0.00000 -0.12221 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.20793 0.00000 9 3PZ -0.15356 0.00000 0.13280 0.00000 -0.16845 10 4S -0.31584 0.00000 -0.04329 0.00000 0.07223 11 4PX 0.00000 -0.04690 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.21935 0.00000 13 4PZ 0.35034 0.00000 0.02542 0.00000 -0.34680 14 5XX 0.73082 0.00000 -0.41074 0.00000 -0.13504 15 5YY -0.05186 0.00000 0.84318 0.00000 -0.20176 16 5ZZ -0.69501 0.00000 -0.43372 0.00000 0.52240 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.90790 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.45611 0.00000 20 2 F 1S -0.00375 0.00000 0.00025 0.00527 -0.02323 21 2S 0.08598 0.00000 -0.73653 0.19131 -0.23123 22 2PX 0.00000 0.08739 0.00000 0.00000 0.00000 23 2PY -0.00933 0.00000 -0.01343 0.24564 -0.22308 24 2PZ -0.04971 0.00000 -0.01379 0.35380 -0.02924 25 3S -0.06968 0.00000 1.13039 -0.25481 0.52266 26 3PX 0.00000 -0.05862 0.00000 0.00000 0.00000 27 3PY -0.03886 0.00000 0.34141 -0.33404 0.16918 28 3PZ -0.00318 0.00000 0.00129 -0.41443 0.06892 29 4XX 0.06660 0.00000 -0.31061 0.09880 -0.09420 30 4YY 0.03839 0.00000 -0.25891 0.05545 -0.14716 31 4ZZ -0.00599 0.00000 -0.31568 0.11988 -0.13466 32 4XY 0.00000 0.02448 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.06045 0.00000 0.00000 0.00000 34 4YZ 0.00047 0.00000 -0.00259 -0.06031 -0.02342 35 3 F 1S -0.01288 -0.00696 -0.00652 0.00000 0.01133 36 2S 0.12666 0.63927 0.30655 0.00000 0.11307 37 2PX -0.19530 0.01734 -0.02894 0.00000 -0.48578 38 2PY 0.00000 0.00000 0.00000 -0.40066 0.00000 39 2PZ -0.19976 0.11163 -0.04911 0.00000 -0.22518 40 3S -0.00352 -0.90322 -0.39359 0.00000 -0.36595 41 3PX -0.00668 -0.22014 -0.11592 0.00000 0.65533 42 3PY 0.00000 0.00000 0.00000 0.49488 0.00000 43 3PZ 0.09401 0.17903 0.19488 0.00000 0.15020 44 4XX -0.06224 0.28722 0.06834 0.00000 0.05161 45 4YY 0.02194 0.23507 0.18535 0.00000 0.04888 46 4ZZ 0.14864 0.23260 0.09482 0.00000 0.00315 47 4XY 0.00000 0.00000 0.00000 -0.00532 0.00000 48 4XZ 0.00290 0.02712 -0.00860 0.00000 -0.10389 49 4YZ 0.00000 0.00000 0.00000 -0.04451 0.00000 50 4 F 1S -0.01288 0.00696 -0.00652 0.00000 0.01133 51 2S 0.12666 -0.63927 0.30655 0.00000 0.11307 52 2PX 0.19530 0.01734 0.02894 0.00000 0.48578 53 2PY 0.00000 0.00000 0.00000 -0.40066 0.00000 54 2PZ -0.19976 -0.11163 -0.04911 0.00000 -0.22518 55 3S -0.00352 0.90322 -0.39359 0.00000 -0.36595 56 3PX 0.00668 -0.22014 0.11592 0.00000 -0.65533 57 3PY 0.00000 0.00000 0.00000 0.49488 0.00000 58 3PZ 0.09401 -0.17903 0.19488 0.00000 0.15020 59 4XX -0.06224 -0.28722 0.06834 0.00000 0.05161 60 4YY 0.02194 -0.23507 0.18535 0.00000 0.04888 61 4ZZ 0.14864 -0.23260 0.09482 0.00000 0.00315 62 4XY 0.00000 0.00000 0.00000 0.00532 0.00000 63 4XZ -0.00290 0.02712 0.00860 0.00000 0.10389 64 4YZ 0.00000 0.00000 0.00000 -0.04451 0.00000 65 5 F 1S -0.00375 0.00000 0.00025 -0.00527 -0.02323 66 2S 0.08598 0.00000 -0.73653 -0.19131 -0.23123 67 2PX 0.00000 0.08739 0.00000 0.00000 0.00000 68 2PY 0.00933 0.00000 0.01343 0.24564 0.22308 69 2PZ -0.04971 0.00000 -0.01379 -0.35380 -0.02924 70 3S -0.06968 0.00000 1.13039 0.25481 0.52266 71 3PX 0.00000 -0.05862 0.00000 0.00000 0.00000 72 3PY 0.03886 0.00000 -0.34141 -0.33404 -0.16918 73 3PZ -0.00318 0.00000 0.00129 0.41443 0.06892 74 4XX 0.06660 0.00000 -0.31061 -0.09880 -0.09420 75 4YY 0.03839 0.00000 -0.25891 -0.05545 -0.14716 76 4ZZ -0.00599 0.00000 -0.31568 -0.11988 -0.13466 77 4XY 0.00000 -0.02448 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.06045 0.00000 0.00000 0.00000 79 4YZ -0.00047 0.00000 0.00259 -0.06031 0.02342 41 42 43 44 45 (A2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 1.11666 1.12057 1.13160 1.13964 1.19876 1 1 S 1S 0.00000 -0.00448 0.00000 0.01038 0.00000 2 2S 0.00000 0.00466 0.00000 0.02638 0.00000 3 2PX 0.00000 0.00000 -0.03095 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.05196 5 2PZ 0.00000 -0.03153 0.00000 0.03373 0.00000 6 3S 0.00000 -0.08303 0.00000 0.28242 0.00000 7 3PX 0.00000 0.00000 0.22653 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.36899 9 3PZ 0.00000 0.23392 0.00000 -0.22182 0.00000 10 4S 0.00000 -0.20539 0.00000 -0.22024 0.00000 11 4PX 0.00000 0.00000 -0.30545 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.54997 13 4PZ 0.00000 -0.16853 0.00000 -0.01459 0.00000 14 5XX 0.00000 0.24491 0.00000 0.33510 0.00000 15 5YY 0.00000 -0.54401 0.00000 -0.07167 0.00000 16 5ZZ 0.00000 0.19096 0.00000 0.05178 0.00000 17 5XY -0.44828 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.30351 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.21122 20 2 F 1S 0.00000 -0.04955 0.00000 -0.02879 -0.03060 21 2S 0.00000 -0.48259 0.00000 -0.34830 -0.57867 22 2PX -0.40349 0.00000 0.18222 0.00000 0.00000 23 2PY 0.00000 -0.24798 0.00000 -0.39134 -0.46317 24 2PZ 0.00000 0.17756 0.00000 -0.29029 0.32817 25 3S 0.00000 1.15735 0.00000 0.77448 1.24419 26 3PX 0.47516 0.00000 -0.17506 0.00000 0.00000 27 3PY 0.00000 0.02338 0.00000 0.40325 0.58305 28 3PZ 0.00000 -0.18220 0.00000 0.32631 -0.40206 29 4XX 0.00000 -0.20821 0.00000 -0.19226 -0.30386 30 4YY 0.00000 -0.32390 0.00000 -0.17809 -0.15517 31 4ZZ 0.00000 -0.20005 0.00000 -0.17890 -0.29887 32 4XY 0.06722 0.00000 0.00881 0.00000 0.00000 33 4XZ -0.07652 0.00000 0.00599 0.00000 0.00000 34 4YZ 0.00000 0.01650 0.00000 -0.02472 -0.06646 35 3 F 1S 0.00000 0.03473 -0.04951 0.00418 0.00000 36 2S 0.00000 0.43160 -0.70976 -0.03094 0.00000 37 2PX 0.00000 0.34393 -0.33962 0.06842 0.00000 38 2PY -0.43966 0.00000 0.00000 0.00000 0.00470 39 2PZ 0.00000 -0.27345 0.41708 0.35017 0.00000 40 3S 0.00000 -0.92118 1.51675 0.01172 0.00000 41 3PX 0.00000 -0.34797 0.34463 -0.00022 0.00000 42 3PY 0.51811 0.00000 0.00000 0.00000 0.05519 43 3PZ 0.00000 0.28346 -0.38884 -0.49650 0.00000 44 4XX 0.00000 0.21739 -0.30939 -0.00410 0.00000 45 4YY 0.00000 0.25497 -0.34985 -0.12860 0.00000 46 4ZZ 0.00000 0.19342 -0.34921 0.07843 0.00000 47 4XY 0.05520 0.00000 0.00000 0.00000 0.00958 48 4XZ 0.00000 -0.00917 -0.00472 -0.01033 0.00000 49 4YZ -0.01089 0.00000 0.00000 0.00000 -0.03713 50 4 F 1S 0.00000 0.03473 0.04951 0.00418 0.00000 51 2S 0.00000 0.43160 0.70976 -0.03094 0.00000 52 2PX 0.00000 -0.34393 -0.33962 -0.06842 0.00000 53 2PY 0.43966 0.00000 0.00000 0.00000 0.00470 54 2PZ 0.00000 -0.27345 -0.41708 0.35017 0.00000 55 3S 0.00000 -0.92118 -1.51675 0.01172 0.00000 56 3PX 0.00000 0.34797 0.34463 0.00022 0.00000 57 3PY -0.51811 0.00000 0.00000 0.00000 0.05519 58 3PZ 0.00000 0.28346 0.38884 -0.49650 0.00000 59 4XX 0.00000 0.21739 0.30939 -0.00410 0.00000 60 4YY 0.00000 0.25497 0.34985 -0.12860 0.00000 61 4ZZ 0.00000 0.19342 0.34921 0.07843 0.00000 62 4XY 0.05520 0.00000 0.00000 0.00000 -0.00958 63 4XZ 0.00000 0.00917 -0.00472 0.01033 0.00000 64 4YZ 0.01089 0.00000 0.00000 0.00000 -0.03713 65 5 F 1S 0.00000 -0.04955 0.00000 -0.02879 0.03060 66 2S 0.00000 -0.48259 0.00000 -0.34830 0.57867 67 2PX 0.40349 0.00000 0.18222 0.00000 0.00000 68 2PY 0.00000 0.24798 0.00000 0.39134 -0.46317 69 2PZ 0.00000 0.17756 0.00000 -0.29029 -0.32817 70 3S 0.00000 1.15735 0.00000 0.77448 -1.24419 71 3PX -0.47516 0.00000 -0.17506 0.00000 0.00000 72 3PY 0.00000 -0.02338 0.00000 -0.40325 0.58305 73 3PZ 0.00000 -0.18220 0.00000 0.32631 0.40206 74 4XX 0.00000 -0.20821 0.00000 -0.19226 0.30386 75 4YY 0.00000 -0.32390 0.00000 -0.17809 0.15517 76 4ZZ 0.00000 -0.20005 0.00000 -0.17890 0.29887 77 4XY 0.06722 0.00000 -0.00881 0.00000 0.00000 78 4XZ 0.07652 0.00000 0.00599 0.00000 0.00000 79 4YZ 0.00000 -0.01650 0.00000 0.02472 -0.06646 46 47 48 49 50 (B1)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 1.22464 1.31412 1.31928 1.32294 1.42790 1 1 S 1S 0.00000 -0.00693 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02288 0.00000 0.00000 0.00000 3 2PX 0.02127 0.00000 0.02213 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.02573 5 2PZ 0.00000 -0.01682 0.00000 0.00000 0.00000 6 3S 0.00000 -0.21674 0.00000 0.00000 0.00000 7 3PX -0.10048 0.00000 -0.14781 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.19673 9 3PZ 0.00000 0.16890 0.00000 0.00000 0.00000 10 4S 0.00000 0.04005 0.00000 0.00000 0.00000 11 4PX -0.60142 0.00000 -0.64537 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.63386 13 4PZ 0.00000 -0.61629 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.07978 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.18724 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.06304 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06341 0.00000 18 5XZ 0.33732 0.00000 0.31587 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.02824 20 2 F 1S 0.00000 -0.01220 0.00000 0.00000 -0.00714 21 2S 0.00000 -0.20257 0.00000 0.00000 -0.09880 22 2PX -0.56606 0.00000 -0.01634 -0.45969 0.00000 23 2PY 0.00000 0.19819 0.00000 0.00000 -0.18296 24 2PZ 0.00000 -0.54212 0.00000 0.00000 -0.34949 25 3S 0.00000 0.41114 0.00000 0.00000 0.36570 26 3PX 0.72878 0.00000 0.08312 0.59456 0.00000 27 3PY 0.00000 -0.33646 0.00000 0.00000 0.25402 28 3PZ 0.00000 0.73809 0.00000 0.00000 0.47522 29 4XX 0.00000 -0.02406 0.00000 0.00000 -0.12125 30 4YY 0.00000 -0.15969 0.00000 0.00000 0.07334 31 4ZZ 0.00000 -0.04274 0.00000 0.00000 -0.05987 32 4XY -0.01462 0.00000 -0.05299 0.12723 0.00000 33 4XZ -0.06004 0.00000 -0.09804 0.13233 0.00000 34 4YZ 0.00000 0.06136 0.00000 0.00000 0.14058 35 3 F 1S -0.04570 0.01262 -0.04198 0.00000 0.00000 36 2S -0.46432 0.06350 -0.47085 0.00000 0.00000 37 2PX 0.07946 0.07444 -0.33544 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.42769 -0.43654 39 2PZ 0.13773 -0.22323 -0.45814 0.00000 0.00000 40 3S 1.19103 -0.30836 1.17989 0.00000 0.00000 41 3PX -0.20650 -0.06002 0.35298 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 -0.55801 0.66632 43 3PZ 0.01025 0.32459 0.78231 0.00000 0.00000 44 4XX -0.31161 0.12871 -0.13985 0.00000 0.00000 45 4YY -0.05512 0.01696 -0.15451 0.00000 0.00000 46 4ZZ -0.29011 -0.00658 -0.33152 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.05919 0.09427 48 4XZ -0.01274 0.07997 0.11959 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.05198 -0.18572 50 4 F 1S 0.04570 0.01262 0.04198 0.00000 0.00000 51 2S 0.46432 0.06350 0.47085 0.00000 0.00000 52 2PX 0.07946 -0.07444 -0.33544 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 -0.42769 -0.43654 54 2PZ -0.13773 -0.22323 0.45814 0.00000 0.00000 55 3S -1.19103 -0.30836 -1.17989 0.00000 0.00000 56 3PX -0.20650 0.06002 0.35298 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.55801 0.66632 58 3PZ -0.01025 0.32459 -0.78231 0.00000 0.00000 59 4XX 0.31161 0.12871 0.13985 0.00000 0.00000 60 4YY 0.05512 0.01696 0.15451 0.00000 0.00000 61 4ZZ 0.29011 -0.00658 0.33152 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 -0.05919 -0.09427 63 4XZ -0.01274 -0.07997 0.11959 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.05198 -0.18572 65 5 F 1S 0.00000 -0.01220 0.00000 0.00000 0.00714 66 2S 0.00000 -0.20257 0.00000 0.00000 0.09880 67 2PX -0.56606 0.00000 -0.01634 0.45969 0.00000 68 2PY 0.00000 -0.19819 0.00000 0.00000 -0.18296 69 2PZ 0.00000 -0.54212 0.00000 0.00000 0.34949 70 3S 0.00000 0.41114 0.00000 0.00000 -0.36570 71 3PX 0.72878 0.00000 0.08312 -0.59456 0.00000 72 3PY 0.00000 0.33646 0.00000 0.00000 0.25402 73 3PZ 0.00000 0.73809 0.00000 0.00000 -0.47522 74 4XX 0.00000 -0.02406 0.00000 0.00000 0.12125 75 4YY 0.00000 -0.15969 0.00000 0.00000 -0.07334 76 4ZZ 0.00000 -0.04274 0.00000 0.00000 0.05987 77 4XY 0.01462 0.00000 0.05299 0.12723 0.00000 78 4XZ -0.06004 0.00000 -0.09804 -0.13233 0.00000 79 4YZ 0.00000 -0.06136 0.00000 0.00000 0.14058 51 52 53 54 55 (A1)--V (B1)--V (B2)--V (A1)--V (A2)--V Eigenvalues -- 1.43490 1.49010 1.68983 1.71158 1.72457 1 1 S 1S -0.00135 0.00000 0.00000 0.00098 0.00000 2 2S 0.01555 0.00000 0.00000 0.00825 0.00000 3 2PX 0.00000 0.04657 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.01125 0.00000 0.00000 5 2PZ 0.02223 0.00000 0.00000 -0.03025 0.00000 6 3S 0.03067 0.00000 0.00000 0.03042 0.00000 7 3PX 0.00000 -0.31113 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.05828 0.00000 0.00000 9 3PZ -0.18069 0.00000 0.00000 0.12669 0.00000 10 4S -0.38490 0.00000 0.00000 -0.05691 0.00000 11 4PX 0.00000 0.12314 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.19959 0.00000 0.00000 13 4PZ 0.01937 0.00000 0.00000 0.12106 0.00000 14 5XX 0.08738 0.00000 0.00000 -0.06191 0.00000 15 5YY -0.28552 0.00000 0.00000 -0.01751 0.00000 16 5ZZ 0.11806 0.00000 0.00000 0.15568 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.14745 18 5XZ 0.00000 0.16732 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.07935 0.00000 0.00000 20 2 F 1S -0.04234 0.00000 0.01372 0.00402 0.00000 21 2S -0.61178 0.00000 0.19130 0.27702 0.00000 22 2PX 0.00000 0.26418 0.00000 0.00000 -0.02817 23 2PY 0.30110 0.00000 -0.01731 -0.13841 0.00000 24 2PZ 0.00877 0.00000 0.04482 -0.04665 0.00000 25 3S 1.31969 0.00000 -0.45897 -0.45193 0.00000 26 3PX 0.00000 -0.37301 0.00000 0.00000 0.01831 27 3PY -0.58319 0.00000 0.07311 0.20675 0.00000 28 3PZ -0.02249 0.00000 -0.04786 0.06603 0.00000 29 4XX -0.17680 0.00000 0.32425 -0.11572 0.00000 30 4YY -0.42541 0.00000 0.13733 0.21018 0.00000 31 4ZZ -0.14611 0.00000 -0.23290 0.13874 0.00000 32 4XY 0.00000 -0.20367 0.00000 0.00000 -0.07390 33 4XZ 0.00000 -0.23424 0.00000 0.00000 0.51598 34 4YZ -0.00831 0.00000 0.03645 0.51218 0.00000 35 3 F 1S 0.01137 -0.04415 0.00000 -0.01904 0.00000 36 2S 0.26416 -0.56529 0.00000 -0.20544 0.00000 37 2PX -0.04130 0.32128 0.00000 0.02335 0.00000 38 2PY 0.00000 0.00000 -0.04423 0.00000 -0.05502 39 2PZ 0.22587 -0.01217 0.00000 -0.03369 0.00000 40 3S -0.45844 1.21233 0.00000 0.49436 0.00000 41 3PX 0.09292 -0.60709 0.00000 -0.06536 0.00000 42 3PY 0.00000 0.00000 0.03355 0.00000 0.07992 43 3PZ -0.36579 0.12657 0.00000 0.07632 0.00000 44 4XX -0.19002 -0.48407 0.00000 -0.44918 0.00000 45 4YY 0.31414 0.00546 0.00000 0.21932 0.00000 46 4ZZ 0.15001 -0.24999 0.00000 -0.07109 0.00000 47 4XY 0.00000 0.00000 0.52285 0.00000 0.28323 48 4XZ -0.26769 0.11884 0.00000 -0.02422 0.00000 49 4YZ 0.00000 0.00000 0.31238 0.00000 -0.37398 50 4 F 1S 0.01137 0.04415 0.00000 -0.01904 0.00000 51 2S 0.26416 0.56529 0.00000 -0.20544 0.00000 52 2PX 0.04130 0.32128 0.00000 -0.02335 0.00000 53 2PY 0.00000 0.00000 -0.04423 0.00000 0.05502 54 2PZ 0.22587 0.01217 0.00000 -0.03369 0.00000 55 3S -0.45844 -1.21233 0.00000 0.49436 0.00000 56 3PX -0.09292 -0.60709 0.00000 0.06536 0.00000 57 3PY 0.00000 0.00000 0.03355 0.00000 -0.07992 58 3PZ -0.36579 -0.12657 0.00000 0.07632 0.00000 59 4XX -0.19002 0.48407 0.00000 -0.44918 0.00000 60 4YY 0.31414 -0.00546 0.00000 0.21932 0.00000 61 4ZZ 0.15001 0.24999 0.00000 -0.07109 0.00000 62 4XY 0.00000 0.00000 -0.52285 0.00000 0.28323 63 4XZ 0.26769 0.11884 0.00000 0.02422 0.00000 64 4YZ 0.00000 0.00000 0.31238 0.00000 0.37398 65 5 F 1S -0.04234 0.00000 -0.01372 0.00402 0.00000 66 2S -0.61178 0.00000 -0.19130 0.27702 0.00000 67 2PX 0.00000 0.26418 0.00000 0.00000 0.02817 68 2PY -0.30110 0.00000 -0.01731 0.13841 0.00000 69 2PZ 0.00877 0.00000 -0.04482 -0.04665 0.00000 70 3S 1.31969 0.00000 0.45897 -0.45193 0.00000 71 3PX 0.00000 -0.37301 0.00000 0.00000 -0.01831 72 3PY 0.58319 0.00000 0.07311 -0.20675 0.00000 73 3PZ -0.02249 0.00000 0.04786 0.06603 0.00000 74 4XX -0.17680 0.00000 -0.32425 -0.11572 0.00000 75 4YY -0.42541 0.00000 -0.13733 0.21018 0.00000 76 4ZZ -0.14611 0.00000 0.23290 0.13874 0.00000 77 4XY 0.00000 0.20367 0.00000 0.00000 -0.07390 78 4XZ 0.00000 -0.23424 0.00000 0.00000 -0.51598 79 4YZ 0.00831 0.00000 0.03645 -0.51218 0.00000 56 57 58 59 60 (B1)--V (A1)--V (B2)--V (B2)--V (B1)--V Eigenvalues -- 1.75524 1.81280 1.81645 1.82638 1.84281 1 1 S 1S 0.00000 0.00144 0.00000 0.00000 0.00000 2 2S 0.00000 0.03165 0.00000 0.00000 0.00000 3 2PX -0.01033 0.00000 0.00000 0.00000 0.03178 4 2PY 0.00000 0.00000 0.02522 0.01121 0.00000 5 2PZ 0.00000 -0.00190 0.00000 0.00000 0.00000 6 3S 0.00000 0.14910 0.00000 0.00000 0.00000 7 3PX 0.01574 0.00000 0.00000 0.00000 -0.09142 8 3PY 0.00000 0.00000 -0.13402 -0.06817 0.00000 9 3PZ 0.00000 0.03331 0.00000 0.00000 0.00000 10 4S 0.00000 -0.71587 0.00000 0.00000 0.00000 11 4PX -0.16148 0.00000 0.00000 0.00000 -0.25925 12 4PY 0.00000 0.00000 -1.58451 -1.00581 0.00000 13 4PZ 0.00000 0.29892 0.00000 0.00000 0.00000 14 5XX 0.00000 0.10691 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.02084 0.00000 0.00000 0.00000 16 5ZZ 0.00000 -0.12140 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.06075 0.00000 0.00000 0.00000 -0.08576 19 5YZ 0.00000 0.00000 0.22140 0.13550 0.00000 20 2 F 1S 0.00000 -0.01322 -0.06696 -0.04072 0.00000 21 2S 0.00000 -0.20734 -1.12831 -0.72733 0.00000 22 2PX -0.00816 0.00000 0.00000 0.00000 -0.05986 23 2PY 0.00000 0.02029 0.06308 0.04796 0.00000 24 2PZ 0.00000 0.01429 -0.07830 -0.06710 0.00000 25 3S 0.00000 0.50866 2.70123 1.71753 0.00000 26 3PX 0.03499 0.00000 0.00000 0.00000 0.10924 27 3PY 0.00000 -0.09451 -0.33536 -0.21995 0.00000 28 3PZ 0.00000 -0.05178 0.10387 0.08758 0.00000 29 4XX 0.00000 -0.63601 -0.48416 0.33884 0.00000 30 4YY 0.00000 -0.11643 -0.71019 -0.45678 0.00000 31 4ZZ 0.00000 0.53183 0.00737 -0.62752 0.00000 32 4XY 0.43267 0.00000 0.00000 0.00000 -0.34210 33 4XZ -0.06222 0.00000 0.00000 0.00000 0.52614 34 4YZ 0.00000 -0.12487 0.08110 0.03121 0.00000 35 3 F 1S -0.00967 -0.01710 0.00000 0.00000 -0.00766 36 2S -0.26345 -0.28842 0.00000 0.00000 -0.21590 37 2PX 0.03774 -0.04241 0.00000 0.00000 -0.00031 38 2PY 0.00000 0.00000 -0.08746 -0.04620 0.00000 39 2PZ -0.04844 -0.04612 0.00000 0.00000 -0.02142 40 3S 0.51316 0.73349 0.00000 0.00000 0.44297 41 3PX -0.09504 -0.01928 0.00000 0.00000 -0.00472 42 3PY 0.00000 0.00000 0.29903 0.17786 0.00000 43 3PZ 0.09784 0.11166 0.00000 0.00000 0.06275 44 4XX -0.27313 -0.04742 0.00000 0.00000 -0.18158 45 4YY -0.31807 -0.14190 0.00000 0.00000 -0.12270 46 4ZZ 0.34764 -0.09577 0.00000 0.00000 0.10449 47 4XY 0.00000 0.00000 0.07178 -0.22906 0.00000 48 4XZ 0.33057 0.04033 0.00000 0.00000 0.29077 49 4YZ 0.00000 0.00000 0.32833 -0.08408 0.00000 50 4 F 1S 0.00967 -0.01710 0.00000 0.00000 0.00766 51 2S 0.26345 -0.28842 0.00000 0.00000 0.21590 52 2PX 0.03774 0.04241 0.00000 0.00000 -0.00031 53 2PY 0.00000 0.00000 -0.08746 -0.04620 0.00000 54 2PZ 0.04844 -0.04612 0.00000 0.00000 0.02142 55 3S -0.51316 0.73349 0.00000 0.00000 -0.44297 56 3PX -0.09504 0.01928 0.00000 0.00000 -0.00472 57 3PY 0.00000 0.00000 0.29903 0.17786 0.00000 58 3PZ -0.09784 0.11166 0.00000 0.00000 -0.06275 59 4XX 0.27313 -0.04742 0.00000 0.00000 0.18158 60 4YY 0.31807 -0.14190 0.00000 0.00000 0.12270 61 4ZZ -0.34764 -0.09577 0.00000 0.00000 -0.10449 62 4XY 0.00000 0.00000 -0.07178 0.22906 0.00000 63 4XZ 0.33057 -0.04033 0.00000 0.00000 0.29077 64 4YZ 0.00000 0.00000 0.32833 -0.08408 0.00000 65 5 F 1S 0.00000 -0.01322 0.06696 0.04072 0.00000 66 2S 0.00000 -0.20734 1.12831 0.72733 0.00000 67 2PX -0.00816 0.00000 0.00000 0.00000 -0.05986 68 2PY 0.00000 -0.02029 0.06308 0.04796 0.00000 69 2PZ 0.00000 0.01429 0.07830 0.06710 0.00000 70 3S 0.00000 0.50866 -2.70123 -1.71753 0.00000 71 3PX 0.03499 0.00000 0.00000 0.00000 0.10924 72 3PY 0.00000 0.09451 -0.33536 -0.21995 0.00000 73 3PZ 0.00000 -0.05178 -0.10387 -0.08758 0.00000 74 4XX 0.00000 -0.63601 0.48416 -0.33884 0.00000 75 4YY 0.00000 -0.11643 0.71019 0.45678 0.00000 76 4ZZ 0.00000 0.53183 -0.00737 0.62752 0.00000 77 4XY -0.43267 0.00000 0.00000 0.00000 0.34210 78 4XZ -0.06222 0.00000 0.00000 0.00000 0.52614 79 4YZ 0.00000 0.12487 0.08110 0.03121 0.00000 61 62 63 64 65 (A2)--V (A1)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 1.84922 1.89191 1.98461 1.99109 2.03301 1 1 S 1S 0.00000 -0.00876 -0.00759 0.00000 0.00755 2 2S 0.00000 -0.12007 -0.08505 0.00000 0.08651 3 2PX 0.00000 0.00000 0.00000 -0.04554 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.07289 0.04049 0.00000 0.02830 6 3S 0.00000 -0.61817 -0.50631 0.00000 0.52762 7 3PX 0.00000 0.00000 0.00000 0.14194 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.26547 -0.17904 0.00000 -0.04231 10 4S 0.00000 2.46663 1.95967 0.00000 -2.05291 11 4PX 0.00000 0.00000 0.00000 0.04186 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -1.28160 -0.93549 0.00000 0.97569 14 5XX 0.00000 -0.51450 0.20248 0.00000 -0.08986 15 5YY 0.00000 0.09637 -0.05222 0.00000 -0.18067 16 5ZZ 0.00000 0.38889 -0.09128 0.00000 0.16727 17 5XY -0.03532 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.06143 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.04418 0.01778 0.00000 -0.03935 21 2S 0.00000 0.57935 0.60061 0.00000 -0.29224 22 2PX 0.04725 0.00000 0.00000 0.12871 0.00000 23 2PY 0.00000 -0.01158 -0.08306 0.00000 -0.06391 24 2PZ 0.00000 -0.09042 -0.15901 0.00000 -0.05108 25 3S 0.00000 -1.53245 -1.30465 0.00000 1.00108 26 3PX -0.05726 0.00000 0.00000 -0.19727 0.00000 27 3PY 0.00000 0.24162 0.25835 0.00000 -0.10354 28 3PZ 0.00000 0.27514 0.32822 0.00000 -0.01664 29 4XX 0.00000 0.11793 -0.01122 0.00000 -0.06222 30 4YY 0.00000 0.29578 0.36891 0.00000 -0.09389 31 4ZZ 0.00000 0.23051 0.09899 0.00000 -0.26627 32 4XY 0.05369 0.00000 0.00000 0.40040 0.00000 33 4XZ 0.07482 0.00000 0.00000 0.35946 0.00000 34 4YZ 0.00000 -0.20850 -0.29105 0.00000 -0.33567 35 3 F 1S 0.00000 0.06279 0.04861 0.01670 -0.02338 36 2S 0.00000 0.86003 0.62547 -0.21569 -1.03314 37 2PX 0.00000 0.05553 0.07963 0.06193 0.06017 38 2PY 0.01981 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.08578 0.00454 -0.09249 -0.11377 40 3S 0.00000 -2.40691 -1.79270 0.19597 2.23908 41 3PX 0.00000 0.19753 0.07221 -0.08484 -0.22917 42 3PY -0.02348 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 -0.04952 -0.16138 0.09998 0.30010 44 4XX 0.00000 -0.05729 0.27340 -0.16534 -0.62063 45 4YY 0.00000 0.11649 0.58144 0.44320 0.08694 46 4ZZ 0.00000 0.84148 -0.19157 -0.27180 -0.16517 47 4XY 0.51895 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.02762 -0.24893 -0.11414 0.15876 49 4YZ 0.48047 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.06279 0.04861 -0.01670 -0.02338 51 2S 0.00000 0.86003 0.62547 0.21569 -1.03314 52 2PX 0.00000 -0.05553 -0.07963 0.06193 -0.06017 53 2PY -0.01981 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 -0.08578 0.00454 0.09249 -0.11377 55 3S 0.00000 -2.40691 -1.79270 -0.19597 2.23908 56 3PX 0.00000 -0.19753 -0.07221 -0.08484 0.22917 57 3PY 0.02348 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 -0.04952 -0.16138 -0.09998 0.30010 59 4XX 0.00000 -0.05729 0.27340 0.16534 -0.62063 60 4YY 0.00000 0.11649 0.58144 -0.44320 0.08694 61 4ZZ 0.00000 0.84148 -0.19157 0.27180 -0.16517 62 4XY 0.51895 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 -0.02762 0.24893 -0.11414 -0.15876 64 4YZ -0.48047 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.04418 0.01778 0.00000 -0.03935 66 2S 0.00000 0.57935 0.60061 0.00000 -0.29224 67 2PX -0.04725 0.00000 0.00000 0.12871 0.00000 68 2PY 0.00000 0.01158 0.08306 0.00000 0.06391 69 2PZ 0.00000 -0.09042 -0.15901 0.00000 -0.05108 70 3S 0.00000 -1.53245 -1.30465 0.00000 1.00108 71 3PX 0.05726 0.00000 0.00000 -0.19727 0.00000 72 3PY 0.00000 -0.24162 -0.25835 0.00000 0.10354 73 3PZ 0.00000 0.27514 0.32822 0.00000 -0.01664 74 4XX 0.00000 0.11793 -0.01122 0.00000 -0.06222 75 4YY 0.00000 0.29578 0.36891 0.00000 -0.09389 76 4ZZ 0.00000 0.23051 0.09899 0.00000 -0.26627 77 4XY 0.05369 0.00000 0.00000 -0.40040 0.00000 78 4XZ -0.07482 0.00000 0.00000 0.35946 0.00000 79 4YZ 0.00000 0.20850 0.29105 0.00000 0.33567 66 67 68 69 70 (A2)--V (B2)--V (A2)--V (B2)--V (B1)--V Eigenvalues -- 2.04304 2.06799 2.08236 2.09910 2.26806 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.08225 4 2PY 0.00000 0.06677 0.00000 0.00485 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.33892 8 3PY 0.00000 -0.19559 0.00000 -0.03212 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.09403 12 4PY 0.00000 -0.02971 0.00000 0.36868 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY -0.36191 0.00000 0.52665 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.27339 19 5YZ 0.00000 0.34854 0.00000 0.54436 0.00000 20 2 F 1S 0.00000 -0.02448 0.00000 0.00694 0.00000 21 2S 0.00000 0.30335 0.00000 0.16771 0.00000 22 2PX 0.07022 0.00000 0.12755 0.00000 0.01050 23 2PY 0.00000 -0.15140 0.00000 0.00439 0.00000 24 2PZ 0.00000 -0.11955 0.00000 0.13673 0.00000 25 3S 0.00000 -0.26755 0.00000 -0.41196 0.00000 26 3PX -0.07988 0.00000 -0.23105 0.00000 -0.04960 27 3PY 0.00000 0.18359 0.00000 0.02439 0.00000 28 3PZ 0.00000 0.15393 0.00000 -0.24974 0.00000 29 4XX 0.00000 -0.03814 0.00000 0.01946 0.00000 30 4YY 0.00000 0.15488 0.00000 0.09604 0.00000 31 4ZZ 0.00000 -0.14067 0.00000 0.01753 0.00000 32 4XY -0.10376 0.00000 0.71214 0.00000 0.10516 33 4XZ 0.44753 0.00000 0.09851 0.00000 0.01626 34 4YZ 0.00000 -0.04868 0.00000 0.71340 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.02494 36 2S 0.00000 0.00000 0.00000 0.00000 -0.23217 37 2PX 0.00000 0.00000 0.00000 0.00000 0.25311 38 2PY -0.17369 -0.16858 -0.12393 0.12646 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.08679 40 3S 0.00000 0.00000 0.00000 0.00000 0.12665 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.36639 42 3PY 0.27327 0.29818 0.15591 -0.19302 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.26115 44 4XX 0.00000 0.00000 0.00000 0.00000 0.62411 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.11693 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.45483 47 4XY -0.40551 -0.40611 -0.06233 -0.06857 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.36776 49 4YZ 0.37669 0.53129 -0.02828 0.01485 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 -0.02494 51 2S 0.00000 0.00000 0.00000 0.00000 0.23217 52 2PX 0.00000 0.00000 0.00000 0.00000 0.25311 53 2PY 0.17369 -0.16858 0.12393 0.12646 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08679 55 3S 0.00000 0.00000 0.00000 0.00000 -0.12665 56 3PX 0.00000 0.00000 0.00000 0.00000 -0.36639 57 3PY -0.27327 0.29818 -0.15591 -0.19302 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.26115 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.62411 60 4YY 0.00000 0.00000 0.00000 0.00000 0.11693 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.45483 62 4XY -0.40551 0.40611 -0.06233 0.06857 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.36776 64 4YZ -0.37669 0.53129 0.02828 0.01485 0.00000 65 5 F 1S 0.00000 0.02448 0.00000 -0.00694 0.00000 66 2S 0.00000 -0.30335 0.00000 -0.16771 0.00000 67 2PX -0.07022 0.00000 -0.12755 0.00000 0.01050 68 2PY 0.00000 -0.15140 0.00000 0.00439 0.00000 69 2PZ 0.00000 0.11955 0.00000 -0.13673 0.00000 70 3S 0.00000 0.26755 0.00000 0.41196 0.00000 71 3PX 0.07988 0.00000 0.23105 0.00000 -0.04960 72 3PY 0.00000 0.18359 0.00000 0.02439 0.00000 73 3PZ 0.00000 -0.15393 0.00000 0.24974 0.00000 74 4XX 0.00000 0.03814 0.00000 -0.01946 0.00000 75 4YY 0.00000 -0.15488 0.00000 -0.09604 0.00000 76 4ZZ 0.00000 0.14067 0.00000 -0.01753 0.00000 77 4XY -0.10376 0.00000 0.71214 0.00000 -0.10516 78 4XZ -0.44753 0.00000 -0.09851 0.00000 0.01626 79 4YZ 0.00000 -0.04868 0.00000 0.71340 0.00000 71 72 73 74 75 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.51880 2.59733 2.86354 2.99266 3.87367 1 1 S 1S 0.07672 0.00000 0.00000 0.02698 -0.00016 2 2S -0.28253 0.00000 0.00000 -0.13143 0.01463 3 2PX 0.00000 0.00000 -0.18960 0.00000 0.00000 4 2PY 0.00000 -0.26867 0.00000 0.00000 0.00000 5 2PZ 0.16124 0.00000 0.00000 -0.13772 0.02602 6 3S 1.93715 0.00000 0.00000 0.78369 -0.01673 7 3PX 0.00000 0.00000 1.15341 0.00000 0.00000 8 3PY 0.00000 1.56005 0.00000 0.00000 0.00000 9 3PZ -0.95955 0.00000 0.00000 0.82275 -0.28151 10 4S 0.78786 0.00000 0.00000 0.30537 -0.82919 11 4PX 0.00000 0.00000 0.05304 0.00000 0.00000 12 4PY 0.00000 0.29724 0.00000 0.00000 0.00000 13 4PZ -0.22093 0.00000 0.00000 -0.09765 0.10700 14 5XX -0.47744 0.00000 0.00000 -0.87010 0.20994 15 5YY -0.16155 0.00000 0.00000 1.05064 -0.34941 16 5ZZ -0.27229 0.00000 0.00000 -1.02001 0.18872 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.97618 0.00000 0.00000 19 5YZ 0.00000 -0.02275 0.00000 0.00000 0.00000 20 2 F 1S 0.01689 -0.01640 0.00000 -0.01707 -0.41628 21 2S 0.36689 0.81353 0.00000 0.60909 -1.11640 22 2PX 0.00000 0.00000 -0.02945 0.00000 0.00000 23 2PY -0.09742 -0.28448 0.00000 -0.17690 0.19112 24 2PZ 0.01139 0.00970 0.00000 -0.03720 0.04906 25 3S -0.86193 -1.39266 0.00000 -0.94375 4.82602 26 3PX 0.00000 0.00000 0.01500 0.00000 0.00000 27 3PY 0.41731 0.91875 0.00000 0.82611 -0.60678 28 3PZ 0.02985 -0.01340 0.00000 0.04896 -0.11242 29 4XX 0.28443 0.36084 0.00000 0.27857 -1.76433 30 4YY -0.35380 -0.68691 0.00000 -0.72362 -1.40222 31 4ZZ 0.30963 0.36385 0.00000 0.26774 -1.75323 32 4XY 0.00000 0.00000 0.03473 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.09739 0.00000 0.00000 34 4YZ -0.04875 0.00841 0.00000 0.01640 0.05703 35 3 F 1S -0.00196 0.00000 -0.03586 0.02643 0.12474 36 2S 0.58968 0.00000 0.80325 -0.34141 0.39261 37 2PX -0.10225 0.00000 -0.22652 0.07973 -0.07985 38 2PY 0.00000 -0.04135 0.00000 0.00000 0.00000 39 2PZ 0.13456 0.00000 0.16043 -0.09925 0.08936 40 3S -1.19861 0.00000 -1.14011 0.36137 -1.38827 41 3PX 0.43453 0.00000 0.76995 -0.38270 0.18255 42 3PY 0.00000 -0.01011 0.00000 0.00000 0.00000 43 3PZ -0.50288 0.00000 -0.71385 0.45283 -0.25559 44 4XX -0.06409 0.00000 -0.31008 0.13768 0.57822 45 4YY 0.33672 0.00000 0.37056 -0.05217 0.43695 46 4ZZ -0.16478 0.00000 -0.35506 0.21916 0.49669 47 4XY 0.00000 0.04311 0.00000 0.00000 0.00000 48 4XZ 0.53604 0.00000 0.57484 -0.47614 0.20919 49 4YZ 0.00000 -0.05207 0.00000 0.00000 0.00000 50 4 F 1S -0.00196 0.00000 0.03586 0.02643 0.12474 51 2S 0.58968 0.00000 -0.80325 -0.34141 0.39261 52 2PX 0.10225 0.00000 -0.22652 -0.07973 0.07985 53 2PY 0.00000 -0.04135 0.00000 0.00000 0.00000 54 2PZ 0.13456 0.00000 -0.16043 -0.09925 0.08936 55 3S -1.19861 0.00000 1.14011 0.36137 -1.38827 56 3PX -0.43453 0.00000 0.76995 0.38270 -0.18255 57 3PY 0.00000 -0.01011 0.00000 0.00000 0.00000 58 3PZ -0.50288 0.00000 0.71385 0.45283 -0.25559 59 4XX -0.06409 0.00000 0.31008 0.13768 0.57822 60 4YY 0.33672 0.00000 -0.37056 -0.05217 0.43695 61 4ZZ -0.16478 0.00000 0.35506 0.21916 0.49669 62 4XY 0.00000 -0.04311 0.00000 0.00000 0.00000 63 4XZ -0.53604 0.00000 0.57484 0.47614 -0.20919 64 4YZ 0.00000 -0.05207 0.00000 0.00000 0.00000 65 5 F 1S 0.01689 0.01640 0.00000 -0.01707 -0.41628 66 2S 0.36689 -0.81353 0.00000 0.60909 -1.11640 67 2PX 0.00000 0.00000 -0.02945 0.00000 0.00000 68 2PY 0.09742 -0.28448 0.00000 0.17690 -0.19112 69 2PZ 0.01139 -0.00970 0.00000 -0.03720 0.04906 70 3S -0.86193 1.39266 0.00000 -0.94375 4.82602 71 3PX 0.00000 0.00000 0.01500 0.00000 0.00000 72 3PY -0.41731 0.91875 0.00000 -0.82611 0.60678 73 3PZ 0.02985 0.01340 0.00000 0.04896 -0.11242 74 4XX 0.28443 -0.36084 0.00000 0.27857 -1.76433 75 4YY -0.35380 0.68691 0.00000 -0.72362 -1.40222 76 4ZZ 0.30963 -0.36385 0.00000 0.26774 -1.75323 77 4XY 0.00000 0.00000 -0.03473 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.09739 0.00000 0.00000 79 4YZ 0.04875 0.00841 0.00000 -0.01640 -0.05703 76 77 78 79 (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 4.03650 4.14192 4.65724 4.83206 1 1 S 1S 0.00000 0.14899 0.00000 0.00854 2 2S 0.00000 -0.73271 0.00000 0.09818 3 2PX 0.03992 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.06913 0.00000 5 2PZ 0.00000 -0.07233 0.00000 -0.05267 6 3S 0.00000 6.19910 0.00000 0.57982 7 3PX -0.54003 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.76723 0.00000 9 3PZ 0.00000 0.42168 0.00000 0.57121 10 4S 0.00000 -0.62005 0.00000 -4.01031 11 4PX -0.37916 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -1.99175 0.00000 13 4PZ 0.00000 0.01488 0.00000 1.90076 14 5XX 0.00000 -2.76203 0.00000 -0.03505 15 5YY 0.00000 -3.34178 0.00000 -0.04394 16 5ZZ 0.00000 -2.84990 0.00000 -0.17108 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.36377 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01181 0.00000 20 2 F 1S 0.00000 -0.01982 -0.54748 -0.18648 21 2S 0.00000 -0.29474 -1.96917 -0.68774 22 2PX 0.04713 0.00000 0.00000 0.00000 23 2PY 0.00000 0.04037 0.22771 0.00954 24 2PZ 0.00000 -0.00229 -0.01166 0.01416 25 3S 0.00000 0.56713 7.60264 2.91416 26 3PX -0.09283 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.43069 -0.86617 -0.28015 28 3PZ 0.00000 -0.01024 0.02615 -0.16467 29 4XX 0.00000 -0.22805 -2.29170 -0.70298 30 4YY 0.00000 0.39249 -1.99321 -0.71104 31 4ZZ 0.00000 -0.23055 -2.29401 -0.75872 32 4XY 0.09224 0.00000 0.00000 0.00000 33 4XZ 0.16061 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.02225 -0.01140 -0.05299 35 3 F 1S -0.45745 -0.00812 0.00000 -0.54904 36 2S -1.42792 -0.16032 0.00000 -2.03982 37 2PX 0.22793 -0.00223 0.00000 0.10185 38 2PY 0.00000 0.00000 0.01170 0.00000 39 2PZ -0.13485 -0.00295 0.00000 -0.14220 40 3S 5.62222 0.29096 0.00000 8.05823 41 3PX -0.71875 -0.17508 0.00000 -0.55424 42 3PY 0.00000 0.00000 0.11100 0.00000 43 3PZ 0.47687 0.20287 0.00000 0.65742 44 4XX -1.58763 0.07641 0.00000 -2.25035 45 4YY -2.06221 -0.13599 0.00000 -2.22579 46 4ZZ -1.78993 0.11645 0.00000 -2.09285 47 4XY 0.00000 0.00000 0.06369 0.00000 48 4XZ -0.20624 -0.24071 0.00000 -0.15957 49 4YZ 0.00000 0.00000 -0.06811 0.00000 50 4 F 1S 0.45745 -0.00812 0.00000 -0.54904 51 2S 1.42792 -0.16032 0.00000 -2.03982 52 2PX 0.22793 0.00223 0.00000 -0.10185 53 2PY 0.00000 0.00000 0.01170 0.00000 54 2PZ 0.13485 -0.00295 0.00000 -0.14220 55 3S -5.62222 0.29096 0.00000 8.05823 56 3PX -0.71875 0.17508 0.00000 0.55424 57 3PY 0.00000 0.00000 0.11100 0.00000 58 3PZ -0.47687 0.20287 0.00000 0.65742 59 4XX 1.58763 0.07641 0.00000 -2.25035 60 4YY 2.06221 -0.13599 0.00000 -2.22579 61 4ZZ 1.78993 0.11645 0.00000 -2.09285 62 4XY 0.00000 0.00000 -0.06369 0.00000 63 4XZ -0.20624 0.24071 0.00000 0.15957 64 4YZ 0.00000 0.00000 -0.06811 0.00000 65 5 F 1S 0.00000 -0.01982 0.54748 -0.18648 66 2S 0.00000 -0.29474 1.96917 -0.68774 67 2PX 0.04713 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.04037 0.22771 -0.00954 69 2PZ 0.00000 -0.00229 0.01166 0.01416 70 3S 0.00000 0.56713 -7.60264 2.91416 71 3PX -0.09283 0.00000 0.00000 0.00000 72 3PY 0.00000 0.43069 -0.86617 0.28015 73 3PZ 0.00000 -0.01024 -0.02615 -0.16467 74 4XX 0.00000 -0.22805 2.29170 -0.70298 75 4YY 0.00000 0.39249 1.99321 -0.71104 76 4ZZ 0.00000 -0.23055 2.29401 -0.75872 77 4XY -0.09224 0.00000 0.00000 0.00000 78 4XZ 0.16061 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.02225 -0.01140 0.05299 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15518 2 2S -0.60499 2.36940 3 2PX 0.00000 0.00000 2.02769 4 2PY 0.00000 0.00000 0.00000 2.03636 5 2PZ -0.01181 0.05641 0.00000 0.00000 2.06785 6 3S 0.05770 -0.50200 0.00000 0.00000 -0.12819 7 3PX 0.00000 0.00000 -0.09649 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11426 0.00000 9 3PZ 0.03385 -0.15874 0.00000 0.00000 -0.20759 10 4S 0.05392 -0.22951 0.00000 0.00000 -0.17959 11 4PX 0.00000 0.00000 -0.03194 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00312 0.00000 13 4PZ 0.01708 -0.07324 0.00000 0.00000 -0.04705 14 5XX 0.02600 -0.03408 0.00000 0.00000 -0.00521 15 5YY 0.01558 0.01499 0.00000 0.00000 0.01826 16 5ZZ 0.02450 -0.02669 0.00000 0.00000 0.00460 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01979 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00290 0.00000 20 2 F 1S 0.00280 -0.01156 0.00000 0.00828 -0.00765 21 2S -0.00439 0.01771 0.00000 -0.01517 0.00766 22 2PX 0.00000 0.00000 -0.05168 0.00000 0.00000 23 2PY -0.00434 0.01205 0.00000 0.13622 -0.04348 24 2PZ -0.00799 0.04029 0.00000 -0.00422 -0.00624 25 3S -0.02313 0.10575 0.00000 -0.00860 0.06607 26 3PX 0.00000 0.00000 -0.03311 0.00000 0.00000 27 3PY 0.00165 -0.01571 0.00000 0.09078 -0.04274 28 3PZ -0.00700 0.03393 0.00000 -0.00270 -0.00023 29 4XX 0.00107 -0.00449 0.00000 0.00263 -0.00470 30 4YY 0.00307 -0.01496 0.00000 -0.01133 -0.00466 31 4ZZ 0.00105 -0.00444 0.00000 0.00283 -0.00473 32 4XY 0.00000 0.00000 0.00468 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00013 0.00000 0.00000 34 4YZ -0.00028 0.00140 0.00000 -0.00075 0.00486 35 3 F 1S 0.00114 -0.00369 0.00446 0.00000 -0.00952 36 2S -0.00349 0.01093 -0.01270 0.00000 0.01654 37 2PX -0.01212 0.04936 0.04504 0.00000 -0.07875 38 2PY 0.00000 0.00000 0.00000 -0.02323 0.00000 39 2PZ 0.00771 -0.03183 -0.11102 0.00000 0.09366 40 3S -0.00834 0.04211 0.01232 0.00000 0.02913 41 3PX -0.00720 0.02656 0.03033 0.00000 -0.05066 42 3PY 0.00000 0.00000 0.00000 -0.01511 0.00000 43 3PZ 0.00271 -0.00753 -0.07062 0.00000 0.06860 44 4XX 0.00027 -0.00230 -0.00181 0.00000 0.00343 45 4YY -0.00064 0.00225 -0.00001 0.00000 -0.00222 46 4ZZ 0.00112 -0.00664 -0.00951 0.00000 0.00018 47 4XY 0.00000 0.00000 0.00000 0.00277 0.00000 48 4XZ -0.00101 0.00524 0.00543 0.00000 -0.00768 49 4YZ 0.00000 0.00000 0.00000 -0.00317 0.00000 50 4 F 1S 0.00114 -0.00369 -0.00446 0.00000 -0.00952 51 2S -0.00349 0.01093 0.01270 0.00000 0.01654 52 2PX 0.01212 -0.04936 0.04504 0.00000 0.07875 53 2PY 0.00000 0.00000 0.00000 -0.02323 0.00000 54 2PZ 0.00771 -0.03183 0.11102 0.00000 0.09366 55 3S -0.00834 0.04211 -0.01232 0.00000 0.02913 56 3PX 0.00720 -0.02656 0.03033 0.00000 0.05066 57 3PY 0.00000 0.00000 0.00000 -0.01511 0.00000 58 3PZ 0.00271 -0.00753 0.07062 0.00000 0.06860 59 4XX 0.00027 -0.00230 0.00181 0.00000 0.00343 60 4YY -0.00064 0.00225 0.00001 0.00000 -0.00222 61 4ZZ 0.00112 -0.00664 0.00951 0.00000 0.00018 62 4XY 0.00000 0.00000 0.00000 -0.00277 0.00000 63 4XZ 0.00101 -0.00524 0.00543 0.00000 0.00768 64 4YZ 0.00000 0.00000 0.00000 -0.00317 0.00000 65 5 F 1S 0.00280 -0.01156 0.00000 -0.00828 -0.00765 66 2S -0.00439 0.01771 0.00000 0.01517 0.00766 67 2PX 0.00000 0.00000 -0.05168 0.00000 0.00000 68 2PY 0.00434 -0.01205 0.00000 0.13622 0.04348 69 2PZ -0.00799 0.04029 0.00000 0.00422 -0.00624 70 3S -0.02313 0.10575 0.00000 0.00860 0.06607 71 3PX 0.00000 0.00000 -0.03311 0.00000 0.00000 72 3PY -0.00165 0.01571 0.00000 0.09078 0.04274 73 3PZ -0.00700 0.03393 0.00000 0.00270 -0.00023 74 4XX 0.00107 -0.00449 0.00000 -0.00263 -0.00470 75 4YY 0.00307 -0.01496 0.00000 0.01133 -0.00466 76 4ZZ 0.00105 -0.00444 0.00000 -0.00283 -0.00473 77 4XY 0.00000 0.00000 -0.00468 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00013 0.00000 0.00000 79 4YZ 0.00028 -0.00140 0.00000 -0.00075 -0.00486 6 7 8 9 10 6 3S 1.51540 7 3PX 0.00000 0.39807 8 3PY 0.00000 0.00000 0.44457 9 3PZ 0.35244 0.00000 0.00000 0.70749 10 4S 0.48848 0.00000 0.00000 0.44238 0.44397 11 4PX 0.00000 0.05212 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.02262 0.00000 0.00000 13 4PZ 0.17060 0.00000 0.00000 0.11545 0.09313 14 5XX 0.00855 0.00000 0.00000 0.02117 0.04092 15 5YY -0.09847 0.00000 0.00000 -0.04170 -0.10179 16 5ZZ -0.00320 0.00000 0.00000 -0.02388 0.01735 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06924 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01770 0.00000 0.00000 20 2 F 1S 0.04470 0.00000 -0.00431 0.02102 0.02190 21 2S -0.08119 0.00000 0.01366 -0.02934 -0.03921 22 2PX 0.00000 0.13379 0.00000 0.00000 0.00000 23 2PY -0.03426 0.00000 -0.34527 0.13052 0.22360 24 2PZ -0.08033 0.00000 0.00970 0.00533 -0.16250 25 3S -0.29641 0.00000 -0.05116 -0.16079 -0.16571 26 3PX 0.00000 0.08402 0.00000 0.00000 0.00000 27 3PY 0.04558 0.00000 -0.20575 0.12389 0.18711 28 3PZ -0.06899 0.00000 0.00599 -0.01227 -0.12367 29 4XX 0.01067 0.00000 -0.00059 0.00948 0.00869 30 4YY 0.03003 0.00000 0.02876 0.00611 0.00427 31 4ZZ 0.01101 0.00000 -0.00092 0.00971 0.00933 32 4XY 0.00000 -0.00807 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 34 4YZ -0.00444 0.00000 0.00091 -0.00822 -0.00079 35 3 F 1S 0.02890 0.00129 0.00000 0.01131 0.00085 36 2S -0.06795 0.00967 0.00000 -0.02954 -0.00588 37 2PX -0.13629 -0.11416 0.00000 0.19922 0.05576 38 2PY 0.00000 0.00000 0.05857 0.00000 0.00000 39 2PZ 0.07436 0.28284 0.00000 -0.24707 -0.09675 40 3S -0.15600 -0.07608 0.00000 -0.00134 -0.04835 41 3PX -0.06775 -0.06473 0.00000 0.11198 0.03865 42 3PY 0.00000 0.00000 0.03317 0.00000 0.00000 43 3PZ 0.00593 0.16372 0.00000 -0.16633 -0.08191 44 4XX 0.00544 0.00622 0.00000 -0.01109 -0.00224 45 4YY -0.00451 0.00301 0.00000 -0.00146 0.00206 46 4ZZ 0.01326 0.01949 0.00000 -0.00794 0.00227 47 4XY 0.00000 0.00000 -0.00342 0.00000 0.00000 48 4XZ -0.00982 -0.00982 0.00000 0.01590 0.00662 49 4YZ 0.00000 0.00000 0.00392 0.00000 0.00000 50 4 F 1S 0.02890 -0.00129 0.00000 0.01131 0.00085 51 2S -0.06795 -0.00967 0.00000 -0.02954 -0.00588 52 2PX 0.13629 -0.11416 0.00000 -0.19922 -0.05576 53 2PY 0.00000 0.00000 0.05857 0.00000 0.00000 54 2PZ 0.07436 -0.28284 0.00000 -0.24707 -0.09675 55 3S -0.15600 0.07608 0.00000 -0.00134 -0.04835 56 3PX 0.06775 -0.06473 0.00000 -0.11198 -0.03865 57 3PY 0.00000 0.00000 0.03317 0.00000 0.00000 58 3PZ 0.00593 -0.16372 0.00000 -0.16633 -0.08191 59 4XX 0.00544 -0.00622 0.00000 -0.01109 -0.00224 60 4YY -0.00451 -0.00301 0.00000 -0.00146 0.00206 61 4ZZ 0.01326 -0.01949 0.00000 -0.00794 0.00227 62 4XY 0.00000 0.00000 0.00342 0.00000 0.00000 63 4XZ 0.00982 -0.00982 0.00000 -0.01590 -0.00662 64 4YZ 0.00000 0.00000 0.00392 0.00000 0.00000 65 5 F 1S 0.04470 0.00000 0.00431 0.02102 0.02190 66 2S -0.08119 0.00000 -0.01366 -0.02934 -0.03921 67 2PX 0.00000 0.13379 0.00000 0.00000 0.00000 68 2PY 0.03426 0.00000 -0.34527 -0.13052 -0.22360 69 2PZ -0.08033 0.00000 -0.00970 0.00533 -0.16250 70 3S -0.29641 0.00000 0.05116 -0.16079 -0.16571 71 3PX 0.00000 0.08402 0.00000 0.00000 0.00000 72 3PY -0.04558 0.00000 -0.20575 -0.12389 -0.18711 73 3PZ -0.06899 0.00000 -0.00599 -0.01227 -0.12367 74 4XX 0.01067 0.00000 0.00059 0.00948 0.00869 75 4YY 0.03003 0.00000 -0.02876 0.00611 0.00427 76 4ZZ 0.01101 0.00000 0.00092 0.00971 0.00933 77 4XY 0.00000 0.00807 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 79 4YZ 0.00444 0.00000 0.00091 0.00822 0.00079 11 12 13 14 15 11 4PX 0.05263 12 4PY 0.00000 0.03451 13 4PZ 0.00000 0.00000 0.05744 14 5XX 0.00000 0.00000 0.01153 0.02269 15 5YY 0.00000 0.00000 -0.04033 -0.02890 0.07168 16 5ZZ 0.00000 0.00000 0.01297 0.00316 -0.02916 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01374 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00321 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00068 0.00867 0.00765 -0.01752 21 2S 0.00000 -0.00103 -0.01814 -0.01670 0.04512 22 2PX 0.10754 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.04287 0.07301 0.06679 -0.15084 24 2PZ 0.00000 0.08140 0.07812 -0.00692 0.00466 25 3S 0.00000 -0.01894 -0.04010 -0.02096 0.05740 26 3PX 0.07218 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.03233 0.05742 0.04629 -0.10686 28 3PZ 0.00000 0.05644 0.05076 -0.00489 0.00463 29 4XX 0.00000 0.00244 0.00080 0.00085 -0.00030 30 4YY 0.00000 -0.00270 -0.00041 -0.00265 0.00559 31 4ZZ 0.00000 0.00250 0.00102 -0.00010 -0.00045 32 4XY -0.00524 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00036 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.00292 -0.00536 -0.00060 0.00203 35 3 F 1S 0.00804 0.00000 0.00349 -0.00203 0.00473 36 2S -0.01959 0.00000 -0.00473 0.00922 -0.01332 37 2PX 0.09553 0.00000 -0.02706 0.03281 0.03870 38 2PY 0.00000 0.09153 0.00000 0.00000 0.00000 39 2PZ 0.02573 0.00000 -0.00414 0.05532 -0.04265 40 3S -0.03687 0.00000 0.00058 -0.00032 0.00443 41 3PX 0.06738 0.00000 -0.02097 0.02480 0.02235 42 3PY 0.00000 0.05877 0.00000 0.00000 0.00000 43 3PZ 0.01118 0.00000 -0.00698 0.03823 -0.02233 44 4XX -0.00430 0.00000 0.00081 -0.00189 -0.00209 45 4YY 0.00119 0.00000 -0.00288 0.00051 0.00053 46 4ZZ 0.00150 0.00000 0.00044 0.00532 -0.00422 47 4XY 0.00000 -0.00192 0.00000 0.00000 0.00000 48 4XZ 0.00385 0.00000 -0.00039 -0.00035 0.00153 49 4YZ 0.00000 0.00225 0.00000 0.00000 0.00000 50 4 F 1S -0.00804 0.00000 0.00349 -0.00203 0.00473 51 2S 0.01959 0.00000 -0.00473 0.00922 -0.01332 52 2PX 0.09553 0.00000 0.02706 -0.03281 -0.03870 53 2PY 0.00000 0.09153 0.00000 0.00000 0.00000 54 2PZ -0.02573 0.00000 -0.00414 0.05532 -0.04265 55 3S 0.03687 0.00000 0.00058 -0.00032 0.00443 56 3PX 0.06738 0.00000 0.02097 -0.02480 -0.02235 57 3PY 0.00000 0.05877 0.00000 0.00000 0.00000 58 3PZ -0.01118 0.00000 -0.00698 0.03823 -0.02233 59 4XX 0.00430 0.00000 0.00081 -0.00189 -0.00209 60 4YY -0.00119 0.00000 -0.00288 0.00051 0.00053 61 4ZZ -0.00150 0.00000 0.00044 0.00532 -0.00422 62 4XY 0.00000 0.00192 0.00000 0.00000 0.00000 63 4XZ 0.00385 0.00000 0.00039 0.00035 -0.00153 64 4YZ 0.00000 0.00225 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00068 0.00867 0.00765 -0.01752 66 2S 0.00000 0.00103 -0.01814 -0.01670 0.04512 67 2PX 0.10754 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.04287 -0.07301 -0.06679 0.15084 69 2PZ 0.00000 -0.08140 0.07812 -0.00692 0.00466 70 3S 0.00000 0.01894 -0.04010 -0.02096 0.05740 71 3PX 0.07218 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.03233 -0.05742 -0.04629 0.10686 73 3PZ 0.00000 -0.05644 0.05076 -0.00489 0.00463 74 4XX 0.00000 -0.00244 0.00080 0.00085 -0.00030 75 4YY 0.00000 0.00270 -0.00041 -0.00265 0.00559 76 4ZZ 0.00000 -0.00250 0.00102 -0.00010 -0.00045 77 4XY 0.00524 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00036 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.00292 0.00536 0.00060 -0.00203 16 17 18 19 20 16 5ZZ 0.02669 17 5XY 0.00000 0.02053 18 5XZ 0.00000 0.00000 0.02452 19 5YZ 0.00000 0.00000 0.00000 0.02015 20 2 F 1S 0.00662 0.00000 0.00000 -0.00070 2.08546 21 2S -0.01700 0.00000 0.00000 0.00393 -0.21460 22 2PX 0.00000 0.07622 0.02675 0.00000 0.00000 23 2PY 0.06837 0.00000 0.00000 0.00204 -0.02003 24 2PZ 0.00107 0.00000 0.00000 0.07127 -0.00138 25 3S -0.01024 0.00000 0.00000 -0.00063 -0.22758 26 3PX 0.00000 0.05726 0.01964 0.00000 0.00000 27 3PY 0.04520 0.00000 0.00000 0.00009 -0.00869 28 3PZ 0.00068 0.00000 0.00000 0.05316 -0.00178 29 4XX -0.00135 0.00000 0.00000 0.00088 -0.02058 30 4YY -0.00382 0.00000 0.00000 0.00127 -0.02737 31 4ZZ -0.00021 0.00000 0.00000 0.00052 -0.01990 32 4XY 0.00000 -0.00442 -0.00096 0.00000 0.00000 33 4XZ 0.00000 -0.00054 0.00018 0.00000 0.00000 34 4YZ -0.00056 0.00000 0.00000 -0.00409 -0.00078 35 3 F 1S -0.00346 0.00000 0.01022 0.00000 -0.00070 36 2S 0.00980 0.00000 -0.02739 0.00000 0.00043 37 2PX -0.07214 0.00000 0.06710 0.00000 -0.00271 38 2PY 0.00000 0.04648 0.00000 -0.04910 0.01365 39 2PZ -0.01551 0.00000 -0.05839 0.00000 0.00085 40 3S 0.00557 0.00000 -0.01573 0.00000 0.00089 41 3PX -0.04827 0.00000 0.04392 0.00000 -0.00154 42 3PY 0.00000 0.03510 0.00000 -0.03755 0.01007 43 3PZ -0.01553 0.00000 -0.03616 0.00000 -0.00055 44 4XX 0.00423 0.00000 -0.00381 0.00000 -0.00049 45 4YY -0.00064 0.00000 -0.00019 0.00000 -0.00119 46 4ZZ -0.00200 0.00000 -0.00461 0.00000 -0.00005 47 4XY 0.00000 -0.00141 0.00000 0.00308 -0.00072 48 4XZ -0.00118 0.00000 0.00443 0.00000 -0.00009 49 4YZ 0.00000 0.00314 0.00000 -0.00229 0.00074 50 4 F 1S -0.00346 0.00000 -0.01022 0.00000 -0.00070 51 2S 0.00980 0.00000 0.02739 0.00000 0.00043 52 2PX 0.07214 0.00000 0.06710 0.00000 0.00271 53 2PY 0.00000 -0.04648 0.00000 -0.04910 0.01365 54 2PZ -0.01551 0.00000 0.05839 0.00000 0.00085 55 3S 0.00557 0.00000 0.01573 0.00000 0.00089 56 3PX 0.04827 0.00000 0.04392 0.00000 0.00154 57 3PY 0.00000 -0.03510 0.00000 -0.03755 0.01007 58 3PZ -0.01553 0.00000 0.03616 0.00000 -0.00055 59 4XX 0.00423 0.00000 0.00381 0.00000 -0.00049 60 4YY -0.00064 0.00000 0.00019 0.00000 -0.00119 61 4ZZ -0.00200 0.00000 0.00461 0.00000 -0.00005 62 4XY 0.00000 -0.00141 0.00000 -0.00308 0.00072 63 4XZ 0.00118 0.00000 0.00443 0.00000 0.00009 64 4YZ 0.00000 -0.00314 0.00000 -0.00229 0.00074 65 5 F 1S 0.00662 0.00000 0.00000 0.00070 0.00220 66 2S -0.01700 0.00000 0.00000 -0.00393 -0.00195 67 2PX 0.00000 -0.07622 0.02675 0.00000 0.00000 68 2PY -0.06837 0.00000 0.00000 0.00204 -0.01452 69 2PZ 0.00107 0.00000 0.00000 -0.07127 -0.01067 70 3S -0.01024 0.00000 0.00000 0.00063 -0.01425 71 3PX 0.00000 -0.05726 0.01964 0.00000 0.00000 72 3PY -0.04520 0.00000 0.00000 0.00009 -0.01116 73 3PZ 0.00068 0.00000 0.00000 -0.05316 -0.00792 74 4XX -0.00135 0.00000 0.00000 -0.00088 0.00128 75 4YY -0.00382 0.00000 0.00000 -0.00127 0.00267 76 4ZZ -0.00021 0.00000 0.00000 -0.00052 0.00126 77 4XY 0.00000 -0.00442 0.00096 0.00000 0.00000 78 4XZ 0.00000 0.00054 0.00018 0.00000 0.00000 79 4YZ 0.00056 0.00000 0.00000 -0.00409 0.00022 21 22 23 24 25 21 2S 0.56354 22 2PX 0.00000 0.81953 23 2PY 0.03600 0.00000 0.72089 24 2PZ 0.00870 0.00000 -0.02262 0.86785 25 3S 0.57263 0.00000 0.06818 -0.00505 0.65483 26 3PX 0.00000 0.58320 0.00000 0.00000 0.00000 27 3PY 0.01807 0.00000 0.47249 -0.01755 0.01922 28 3PZ 0.00794 0.00000 -0.02089 0.61392 0.00078 29 4XX 0.00917 0.00000 0.00426 0.00306 0.00435 30 4YY 0.02291 0.00000 -0.03883 0.00072 0.01367 31 4ZZ 0.00756 0.00000 0.00515 0.00115 0.00287 32 4XY 0.00000 -0.03963 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00112 0.00000 0.00000 0.00000 34 4YZ 0.00123 0.00000 -0.00353 -0.03761 0.00358 35 3 F 1S 0.00022 0.01085 -0.00357 -0.01316 0.00160 36 2S -0.00020 -0.02259 0.01616 0.01908 0.00107 37 2PX 0.01558 0.00825 -0.04844 -0.04113 -0.01259 38 2PY -0.02654 -0.05154 0.06053 0.05135 -0.07948 39 2PZ -0.00801 -0.08449 0.03751 0.03926 0.02072 40 3S 0.00064 -0.06446 -0.01017 0.09963 0.01705 41 3PX 0.00982 0.00877 -0.03114 -0.04505 -0.01084 42 3PY -0.02072 -0.02274 0.04602 0.01121 -0.05209 43 3PZ -0.00301 -0.07237 0.01702 0.03966 0.02181 44 4XX 0.00015 -0.00089 0.00263 0.00046 0.00127 45 4YY 0.00205 0.00603 0.00025 -0.01015 0.00116 46 4ZZ -0.00029 -0.00338 0.00446 -0.00152 -0.00166 47 4XY 0.00206 0.00030 -0.00078 0.00532 0.00297 48 4XZ 0.00071 0.00325 0.00148 -0.00379 -0.00079 49 4YZ -0.00200 0.00443 0.00008 -0.00175 -0.00344 50 4 F 1S 0.00022 -0.01085 -0.00357 -0.01316 0.00160 51 2S -0.00020 0.02259 0.01616 0.01908 0.00107 52 2PX -0.01558 0.00825 0.04844 0.04113 0.01259 53 2PY -0.02654 0.05154 0.06053 0.05135 -0.07948 54 2PZ -0.00801 0.08449 0.03751 0.03926 0.02072 55 3S 0.00064 0.06446 -0.01017 0.09963 0.01705 56 3PX -0.00982 0.00877 0.03114 0.04505 0.01084 57 3PY -0.02072 0.02274 0.04602 0.01121 -0.05209 58 3PZ -0.00301 0.07237 0.01702 0.03966 0.02181 59 4XX 0.00015 0.00089 0.00263 0.00046 0.00127 60 4YY 0.00205 -0.00603 0.00025 -0.01015 0.00116 61 4ZZ -0.00029 0.00338 0.00446 -0.00152 -0.00166 62 4XY -0.00206 0.00030 0.00078 -0.00532 -0.00297 63 4XZ -0.00071 0.00325 -0.00148 0.00379 0.00079 64 4YZ -0.00200 -0.00443 0.00008 -0.00175 -0.00344 65 5 F 1S -0.00195 0.00000 0.01452 -0.01067 -0.01425 66 2S 0.00468 0.00000 -0.03727 -0.00461 0.01914 67 2PX 0.00000 -0.02989 0.00000 0.00000 0.00000 68 2PY 0.03727 0.00000 -0.10642 0.03713 0.08106 69 2PZ -0.00461 0.00000 -0.03713 0.01319 0.12755 70 3S 0.01914 0.00000 -0.08106 0.12755 0.05737 71 3PX 0.00000 -0.03769 0.00000 0.00000 0.00000 72 3PY 0.02579 0.00000 -0.09312 0.04867 0.06210 73 3PZ -0.00304 0.00000 -0.02688 -0.00386 0.09289 74 4XX -0.00097 0.00000 -0.00131 -0.01308 -0.00250 75 4YY -0.00460 0.00000 0.00687 -0.01070 -0.00566 76 4ZZ -0.00093 0.00000 -0.00128 -0.01264 -0.00259 77 4XY 0.00000 -0.00213 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00022 0.00000 0.00000 0.00000 79 4YZ -0.00159 0.00000 0.00334 -0.00287 0.00173 26 27 28 29 30 26 3PX 0.41604 27 3PY 0.00000 0.31585 28 3PZ 0.00000 -0.01681 0.43525 29 4XX 0.00000 0.00395 0.00208 0.00080 30 4YY 0.00000 -0.02341 0.00074 0.00081 0.00465 31 4ZZ 0.00000 0.00458 0.00062 0.00070 0.00064 32 4XY -0.02833 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00064 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.00268 -0.02661 -0.00025 -0.00008 35 3 F 1S 0.00745 -0.00192 -0.01026 -0.00088 -0.00011 36 2S -0.01599 0.00948 0.01590 0.00137 -0.00080 37 2PX 0.00070 -0.02961 -0.02951 0.00618 0.00337 38 2PY -0.02511 0.05963 0.02511 0.00449 -0.00735 39 2PZ -0.06837 0.01896 0.03370 0.00010 -0.00220 40 3S -0.04302 -0.01262 0.07120 0.00003 -0.00217 41 3PX 0.00232 -0.01837 -0.03143 0.00435 0.00268 42 3PY -0.00779 0.04300 -0.00015 0.00261 -0.00589 43 3PZ -0.05615 0.00530 0.03218 -0.00001 -0.00195 44 4XX -0.00046 0.00166 0.00044 -0.00025 -0.00011 45 4YY 0.00417 0.00025 -0.00691 0.00020 0.00014 46 4ZZ -0.00297 0.00339 -0.00069 0.00039 0.00016 47 4XY -0.00011 -0.00114 0.00430 -0.00001 0.00032 48 4XZ 0.00226 0.00122 -0.00293 0.00016 -0.00006 49 4YZ 0.00377 0.00072 -0.00167 0.00006 -0.00020 50 4 F 1S -0.00745 -0.00192 -0.01026 -0.00088 -0.00011 51 2S 0.01599 0.00948 0.01590 0.00137 -0.00080 52 2PX 0.00070 0.02961 0.02951 -0.00618 -0.00337 53 2PY 0.02511 0.05963 0.02511 0.00449 -0.00735 54 2PZ 0.06837 0.01896 0.03370 0.00010 -0.00220 55 3S 0.04302 -0.01262 0.07120 0.00003 -0.00217 56 3PX 0.00232 0.01837 0.03143 -0.00435 -0.00268 57 3PY 0.00779 0.04300 -0.00015 0.00261 -0.00589 58 3PZ 0.05615 0.00530 0.03218 -0.00001 -0.00195 59 4XX 0.00046 0.00166 0.00044 -0.00025 -0.00011 60 4YY -0.00417 0.00025 -0.00691 0.00020 0.00014 61 4ZZ 0.00297 0.00339 -0.00069 0.00039 0.00016 62 4XY -0.00011 0.00114 -0.00430 0.00001 -0.00032 63 4XZ 0.00226 -0.00122 0.00293 -0.00016 0.00006 64 4YZ -0.00377 0.00072 -0.00167 0.00006 -0.00020 65 5 F 1S 0.00000 0.01116 -0.00792 0.00128 0.00267 66 2S 0.00000 -0.02579 -0.00304 -0.00097 -0.00460 67 2PX -0.03769 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.09312 0.02688 0.00131 -0.00687 69 2PZ 0.00000 -0.04867 -0.00386 -0.01308 -0.01070 70 3S 0.00000 -0.06210 0.09289 -0.00250 -0.00566 71 3PX -0.03850 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.07879 0.03533 0.00027 -0.00473 73 3PZ 0.00000 -0.03533 -0.01199 -0.00938 -0.00804 74 4XX 0.00000 -0.00027 -0.00938 0.00006 0.00027 75 4YY 0.00000 0.00473 -0.00804 0.00027 -0.00111 76 4ZZ 0.00000 -0.00023 -0.00906 0.00000 0.00032 77 4XY -0.00250 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00026 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00203 -0.00294 -0.00042 -0.00052 31 32 33 34 35 31 4ZZ 0.00072 32 4XY 0.00000 0.00200 33 4XZ 0.00000 0.00001 0.00006 34 4YZ -0.00016 0.00000 0.00000 0.00185 35 3 F 1S -0.00085 -0.00083 0.00034 0.00082 2.08510 36 2S 0.00106 0.00205 -0.00051 -0.00184 -0.21610 37 2PX 0.00156 0.00020 0.00079 0.00080 -0.01406 38 2PY 0.00564 -0.00294 -0.00511 0.00261 0.00000 39 2PZ -0.00482 0.00229 0.00003 -0.00009 0.02403 40 3S -0.00002 0.00441 -0.00058 -0.00471 -0.22033 41 3PX 0.00105 -0.00009 0.00055 0.00132 -0.00662 42 3PY 0.00348 -0.00273 -0.00358 0.00292 0.00000 43 3PZ -0.00366 0.00239 -0.00001 -0.00037 0.01220 44 4XX 0.00002 0.00004 -0.00005 -0.00001 -0.02462 45 4YY 0.00015 -0.00028 0.00000 0.00041 -0.02028 46 4ZZ -0.00005 0.00008 -0.00001 -0.00002 -0.02556 47 4XY -0.00007 0.00013 0.00013 -0.00044 0.00000 48 4XZ 0.00019 -0.00012 0.00004 0.00006 0.00496 49 4YZ 0.00011 -0.00045 -0.00021 0.00026 0.00000 50 4 F 1S -0.00085 0.00083 -0.00034 0.00082 -0.00273 51 2S 0.00106 -0.00205 0.00051 -0.00184 0.00227 52 2PX -0.00156 0.00020 0.00079 -0.00080 0.01750 53 2PY 0.00564 0.00294 0.00511 0.00261 0.00000 54 2PZ -0.00482 -0.00229 -0.00003 -0.00009 -0.00582 55 3S -0.00002 -0.00441 0.00058 -0.00471 0.01383 56 3PX -0.00105 -0.00009 0.00055 -0.00132 0.01400 57 3PY 0.00348 0.00273 0.00358 0.00292 0.00000 58 3PZ -0.00366 -0.00239 0.00001 -0.00037 -0.00314 59 4XX 0.00002 -0.00004 0.00005 -0.00001 -0.00031 60 4YY 0.00015 0.00028 0.00000 0.00041 -0.00172 61 4ZZ -0.00005 -0.00008 0.00001 -0.00002 -0.00237 62 4XY 0.00007 0.00013 0.00013 0.00044 0.00000 63 4XZ -0.00019 -0.00012 0.00004 -0.00006 0.00153 64 4YZ 0.00011 0.00045 0.00021 0.00026 0.00000 65 5 F 1S 0.00126 0.00000 0.00000 -0.00022 -0.00070 66 2S -0.00093 0.00000 0.00000 0.00159 0.00022 67 2PX 0.00000 0.00213 0.00022 0.00000 0.01085 68 2PY 0.00128 0.00000 0.00000 0.00334 0.00357 69 2PZ -0.01264 0.00000 0.00000 0.00287 -0.01316 70 3S -0.00259 0.00000 0.00000 -0.00173 0.00160 71 3PX 0.00000 0.00250 0.00026 0.00000 0.00745 72 3PY 0.00023 0.00000 0.00000 0.00203 0.00192 73 3PZ -0.00906 0.00000 0.00000 0.00294 -0.01026 74 4XX 0.00000 0.00000 0.00000 0.00042 -0.00088 75 4YY 0.00032 0.00000 0.00000 0.00052 -0.00011 76 4ZZ 0.00005 0.00000 0.00000 0.00037 -0.00085 77 4XY 0.00000 0.00019 0.00007 0.00000 0.00083 78 4XZ 0.00000 -0.00007 -0.00005 0.00000 0.00034 79 4YZ -0.00037 0.00000 0.00000 0.00019 -0.00082 36 37 38 39 40 36 2S 0.57187 37 2PX 0.02738 0.81190 38 2PY 0.00000 0.00000 0.88304 39 2PZ -0.03594 0.09591 0.00000 0.71764 40 3S 0.56511 0.04607 0.00000 -0.13501 0.60445 41 3PX 0.01487 0.54645 0.00000 0.09861 0.01706 42 3PY 0.00000 0.00000 0.60932 0.00000 0.00000 43 3PZ -0.01873 0.08910 0.00000 0.47086 -0.07428 44 4XX 0.01688 -0.03674 0.00000 -0.00675 0.01531 45 4YY 0.00836 0.00323 0.00000 -0.00134 0.00566 46 4ZZ 0.01991 0.01332 0.00000 0.04587 0.01155 47 4XY 0.00000 0.00000 -0.02691 0.00000 0.00000 48 4XZ -0.01051 0.02577 0.00000 -0.01544 -0.00747 49 4YZ 0.00000 0.00000 0.03245 0.00000 0.00000 50 4 F 1S 0.00227 -0.01750 0.00000 -0.00582 0.01383 51 2S -0.00319 0.05464 0.00000 0.01450 -0.01874 52 2PX -0.05464 0.15138 0.00000 -0.01440 -0.04939 53 2PY 0.00000 0.00000 -0.03561 0.00000 0.00000 54 2PZ 0.01450 0.01440 0.00000 0.01878 0.03295 55 3S -0.01874 0.04939 0.00000 0.03295 -0.02693 56 3PX -0.04192 0.10857 0.00000 -0.01989 -0.03366 57 3PY 0.00000 0.00000 -0.03325 0.00000 0.00000 58 3PZ 0.00998 0.02854 0.00000 0.03491 0.02126 59 4XX -0.00234 0.00312 0.00000 -0.00418 -0.00275 60 4YY 0.00232 0.00663 0.00000 0.00163 0.00101 61 4ZZ 0.00416 0.01138 0.00000 0.00454 0.00352 62 4XY 0.00000 0.00000 0.00313 0.00000 0.00000 63 4XZ -0.00365 0.01045 0.00000 0.00595 -0.00389 64 4YZ 0.00000 0.00000 -0.00461 0.00000 0.00000 65 5 F 1S 0.00043 -0.00271 -0.01365 0.00085 0.00089 66 2S -0.00020 0.01558 0.02654 -0.00801 0.00064 67 2PX -0.02259 0.00825 0.05154 -0.08449 -0.06446 68 2PY -0.01616 0.04844 0.06053 -0.03751 0.01017 69 2PZ 0.01908 -0.04113 -0.05135 0.03926 0.09963 70 3S 0.00107 -0.01259 0.07948 0.02072 0.01705 71 3PX -0.01599 0.00070 0.02511 -0.06837 -0.04302 72 3PY -0.00948 0.02961 0.05963 -0.01896 0.01262 73 3PZ 0.01590 -0.02951 -0.02511 0.03370 0.07120 74 4XX 0.00137 0.00618 -0.00449 0.00010 0.00003 75 4YY -0.00080 0.00337 0.00735 -0.00220 -0.00217 76 4ZZ 0.00106 0.00156 -0.00564 -0.00482 -0.00002 77 4XY -0.00205 -0.00020 -0.00294 -0.00229 -0.00441 78 4XZ -0.00051 0.00079 0.00511 0.00003 -0.00058 79 4YZ 0.00184 -0.00080 0.00261 0.00009 0.00471 41 42 43 44 45 41 3PX 0.37102 42 3PY 0.00000 0.42239 43 3PZ 0.08085 0.00000 0.31353 44 4XX -0.02476 0.00000 -0.00584 0.00248 45 4YY 0.00260 0.00000 -0.00110 0.00030 0.00070 46 4ZZ 0.01131 0.00000 0.03019 0.00007 0.00061 47 4XY 0.00000 -0.01895 0.00000 0.00000 0.00000 48 4XZ 0.01645 0.00000 -0.00959 -0.00146 -0.00003 49 4YZ 0.00000 0.02280 0.00000 0.00000 0.00000 50 4 F 1S -0.01400 0.00000 -0.00314 -0.00031 -0.00172 51 2S 0.04192 0.00000 0.00998 -0.00234 0.00232 52 2PX 0.10857 0.00000 -0.02854 -0.00312 -0.00663 53 2PY 0.00000 -0.03325 0.00000 0.00000 0.00000 54 2PZ 0.01989 0.00000 0.03491 -0.00418 0.00163 55 3S 0.03366 0.00000 0.02126 -0.00275 0.00101 56 3PX 0.07546 0.00000 -0.02584 -0.00253 -0.00489 57 3PY 0.00000 -0.02790 0.00000 0.00000 0.00000 58 3PZ 0.02584 0.00000 0.03933 -0.00389 0.00139 59 4XX 0.00253 0.00000 -0.00389 0.00010 -0.00018 60 4YY 0.00489 0.00000 0.00139 -0.00018 0.00029 61 4ZZ 0.00877 0.00000 0.00459 -0.00066 0.00036 62 4XY 0.00000 0.00225 0.00000 0.00000 0.00000 63 4XZ 0.00795 0.00000 0.00389 -0.00051 -0.00018 64 4YZ 0.00000 -0.00354 0.00000 0.00000 0.00000 65 5 F 1S -0.00154 -0.01007 -0.00055 -0.00049 -0.00119 66 2S 0.00982 0.02072 -0.00301 0.00015 0.00205 67 2PX 0.00877 0.02274 -0.07237 -0.00089 0.00603 68 2PY 0.03114 0.04602 -0.01702 -0.00263 -0.00025 69 2PZ -0.04505 -0.01121 0.03966 0.00046 -0.01015 70 3S -0.01084 0.05209 0.02181 0.00127 0.00116 71 3PX 0.00232 0.00779 -0.05615 -0.00046 0.00417 72 3PY 0.01837 0.04300 -0.00530 -0.00166 -0.00025 73 3PZ -0.03143 0.00015 0.03218 0.00044 -0.00691 74 4XX 0.00435 -0.00261 -0.00001 -0.00025 0.00020 75 4YY 0.00268 0.00589 -0.00195 -0.00011 0.00014 76 4ZZ 0.00105 -0.00348 -0.00366 0.00002 0.00015 77 4XY 0.00009 -0.00273 -0.00239 -0.00004 0.00028 78 4XZ 0.00055 0.00358 -0.00001 -0.00005 0.00000 79 4YZ -0.00132 0.00292 0.00037 0.00001 -0.00041 46 47 48 49 50 46 4ZZ 0.00435 47 4XY 0.00000 0.00097 48 4XZ -0.00127 0.00000 0.00170 49 4YZ 0.00000 -0.00106 0.00000 0.00135 50 4 F 1S -0.00237 0.00000 -0.00153 0.00000 2.08510 51 2S 0.00416 0.00000 0.00365 0.00000 -0.21610 52 2PX -0.01138 0.00000 0.01045 0.00000 0.01406 53 2PY 0.00000 -0.00313 0.00000 -0.00461 0.00000 54 2PZ 0.00454 0.00000 -0.00595 0.00000 0.02403 55 3S 0.00352 0.00000 0.00389 0.00000 -0.22033 56 3PX -0.00877 0.00000 0.00795 0.00000 0.00662 57 3PY 0.00000 -0.00225 0.00000 -0.00354 0.00000 58 3PZ 0.00459 0.00000 -0.00389 0.00000 0.01220 59 4XX -0.00066 0.00000 0.00051 0.00000 -0.02462 60 4YY 0.00036 0.00000 0.00018 0.00000 -0.02028 61 4ZZ 0.00109 0.00000 -0.00013 0.00000 -0.02556 62 4XY 0.00000 -0.00035 0.00000 0.00007 0.00000 63 4XZ 0.00013 0.00000 0.00024 0.00000 -0.00496 64 4YZ 0.00000 -0.00007 0.00000 -0.00035 0.00000 65 5 F 1S -0.00005 0.00072 -0.00009 -0.00074 -0.00070 66 2S -0.00029 -0.00206 0.00071 0.00200 0.00022 67 2PX -0.00338 -0.00030 0.00325 -0.00443 -0.01085 68 2PY -0.00446 -0.00078 -0.00148 0.00008 0.00357 69 2PZ -0.00152 -0.00532 -0.00379 0.00175 -0.01316 70 3S -0.00166 -0.00297 -0.00079 0.00344 0.00160 71 3PX -0.00297 0.00011 0.00226 -0.00377 -0.00745 72 3PY -0.00339 -0.00114 -0.00122 0.00072 0.00192 73 3PZ -0.00069 -0.00430 -0.00293 0.00167 -0.01026 74 4XX 0.00039 0.00001 0.00016 -0.00006 -0.00088 75 4YY 0.00016 -0.00032 -0.00006 0.00020 -0.00011 76 4ZZ -0.00005 0.00007 0.00019 -0.00011 -0.00085 77 4XY -0.00008 0.00013 0.00012 -0.00045 -0.00083 78 4XZ -0.00001 -0.00013 0.00004 0.00021 -0.00034 79 4YZ 0.00002 -0.00044 -0.00006 0.00026 -0.00082 51 52 53 54 55 51 2S 0.57187 52 2PX -0.02738 0.81190 53 2PY 0.00000 0.00000 0.88304 54 2PZ -0.03594 -0.09591 0.00000 0.71764 55 3S 0.56511 -0.04607 0.00000 -0.13501 0.60445 56 3PX -0.01487 0.54645 0.00000 -0.09861 -0.01706 57 3PY 0.00000 0.00000 0.60932 0.00000 0.00000 58 3PZ -0.01873 -0.08910 0.00000 0.47086 -0.07428 59 4XX 0.01688 0.03674 0.00000 -0.00675 0.01531 60 4YY 0.00836 -0.00323 0.00000 -0.00134 0.00566 61 4ZZ 0.01991 -0.01332 0.00000 0.04587 0.01155 62 4XY 0.00000 0.00000 0.02691 0.00000 0.00000 63 4XZ 0.01051 0.02577 0.00000 0.01544 0.00747 64 4YZ 0.00000 0.00000 0.03245 0.00000 0.00000 65 5 F 1S 0.00043 0.00271 -0.01365 0.00085 0.00089 66 2S -0.00020 -0.01558 0.02654 -0.00801 0.00064 67 2PX 0.02259 0.00825 -0.05154 0.08449 0.06446 68 2PY -0.01616 -0.04844 0.06053 -0.03751 0.01017 69 2PZ 0.01908 0.04113 -0.05135 0.03926 0.09963 70 3S 0.00107 0.01259 0.07948 0.02072 0.01705 71 3PX 0.01599 0.00070 -0.02511 0.06837 0.04302 72 3PY -0.00948 -0.02961 0.05963 -0.01896 0.01262 73 3PZ 0.01590 0.02951 -0.02511 0.03370 0.07120 74 4XX 0.00137 -0.00618 -0.00449 0.00010 0.00003 75 4YY -0.00080 -0.00337 0.00735 -0.00220 -0.00217 76 4ZZ 0.00106 -0.00156 -0.00564 -0.00482 -0.00002 77 4XY 0.00205 -0.00020 0.00294 0.00229 0.00441 78 4XZ 0.00051 0.00079 -0.00511 -0.00003 0.00058 79 4YZ 0.00184 0.00080 0.00261 0.00009 0.00471 56 57 58 59 60 56 3PX 0.37102 57 3PY 0.00000 0.42239 58 3PZ -0.08085 0.00000 0.31353 59 4XX 0.02476 0.00000 -0.00584 0.00248 60 4YY -0.00260 0.00000 -0.00110 0.00030 0.00070 61 4ZZ -0.01131 0.00000 0.03019 0.00007 0.00061 62 4XY 0.00000 0.01895 0.00000 0.00000 0.00000 63 4XZ 0.01645 0.00000 0.00959 0.00146 0.00003 64 4YZ 0.00000 0.02280 0.00000 0.00000 0.00000 65 5 F 1S 0.00154 -0.01007 -0.00055 -0.00049 -0.00119 66 2S -0.00982 0.02072 -0.00301 0.00015 0.00205 67 2PX 0.00877 -0.02274 0.07237 0.00089 -0.00603 68 2PY -0.03114 0.04602 -0.01702 -0.00263 -0.00025 69 2PZ 0.04505 -0.01121 0.03966 0.00046 -0.01015 70 3S 0.01084 0.05209 0.02181 0.00127 0.00116 71 3PX 0.00232 -0.00779 0.05615 0.00046 -0.00417 72 3PY -0.01837 0.04300 -0.00530 -0.00166 -0.00025 73 3PZ 0.03143 0.00015 0.03218 0.00044 -0.00691 74 4XX -0.00435 -0.00261 -0.00001 -0.00025 0.00020 75 4YY -0.00268 0.00589 -0.00195 -0.00011 0.00014 76 4ZZ -0.00105 -0.00348 -0.00366 0.00002 0.00015 77 4XY 0.00009 0.00273 0.00239 0.00004 -0.00028 78 4XZ 0.00055 -0.00358 0.00001 0.00005 0.00000 79 4YZ 0.00132 0.00292 0.00037 0.00001 -0.00041 61 62 63 64 65 61 4ZZ 0.00435 62 4XY 0.00000 0.00097 63 4XZ 0.00127 0.00000 0.00170 64 4YZ 0.00000 0.00106 0.00000 0.00135 65 5 F 1S -0.00005 -0.00072 0.00009 -0.00074 2.08546 66 2S -0.00029 0.00206 -0.00071 0.00200 -0.21460 67 2PX 0.00338 -0.00030 0.00325 0.00443 0.00000 68 2PY -0.00446 0.00078 0.00148 0.00008 0.02003 69 2PZ -0.00152 0.00532 0.00379 0.00175 -0.00138 70 3S -0.00166 0.00297 0.00079 0.00344 -0.22758 71 3PX 0.00297 0.00011 0.00226 0.00377 0.00000 72 3PY -0.00339 0.00114 0.00122 0.00072 0.00869 73 3PZ -0.00069 0.00430 0.00293 0.00167 -0.00178 74 4XX 0.00039 -0.00001 -0.00016 -0.00006 -0.02058 75 4YY 0.00016 0.00032 0.00006 0.00020 -0.02737 76 4ZZ -0.00005 -0.00007 -0.00019 -0.00011 -0.01990 77 4XY 0.00008 0.00013 0.00012 0.00045 0.00000 78 4XZ 0.00001 -0.00013 0.00004 -0.00021 0.00000 79 4YZ 0.00002 0.00044 0.00006 0.00026 0.00078 66 67 68 69 70 66 2S 0.56354 67 2PX 0.00000 0.81953 68 2PY -0.03600 0.00000 0.72089 69 2PZ 0.00870 0.00000 0.02262 0.86785 70 3S 0.57263 0.00000 -0.06818 -0.00505 0.65483 71 3PX 0.00000 0.58320 0.00000 0.00000 0.00000 72 3PY -0.01807 0.00000 0.47249 0.01755 -0.01922 73 3PZ 0.00794 0.00000 0.02089 0.61392 0.00078 74 4XX 0.00917 0.00000 -0.00426 0.00306 0.00435 75 4YY 0.02291 0.00000 0.03883 0.00072 0.01367 76 4ZZ 0.00756 0.00000 -0.00515 0.00115 0.00287 77 4XY 0.00000 0.03963 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00112 0.00000 0.00000 0.00000 79 4YZ -0.00123 0.00000 -0.00353 0.03761 -0.00358 71 72 73 74 75 71 3PX 0.41604 72 3PY 0.00000 0.31585 73 3PZ 0.00000 0.01681 0.43525 74 4XX 0.00000 -0.00395 0.00208 0.00080 75 4YY 0.00000 0.02341 0.00074 0.00081 0.00465 76 4ZZ 0.00000 -0.00458 0.00062 0.00070 0.00064 77 4XY 0.02833 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00064 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.00268 0.02661 0.00025 0.00008 76 77 78 79 76 4ZZ 0.00072 77 4XY 0.00000 0.00200 78 4XZ 0.00000 -0.00001 0.00006 79 4YZ 0.00016 0.00000 0.00000 0.00185 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15518 2 2S -0.15895 2.36940 3 2PX 0.00000 0.00000 2.02769 4 2PY 0.00000 0.00000 0.00000 2.03636 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06785 6 3S 0.00059 -0.16205 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02996 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03548 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06446 10 4S 0.00174 -0.05717 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00222 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00022 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00328 14 5XX 0.00006 -0.00533 0.00000 0.00000 0.00000 15 5YY 0.00004 0.00234 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00417 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY 0.00000 -0.00002 0.00000 -0.00036 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00007 0.00333 0.00000 -0.00021 0.00000 26 3PX 0.00000 0.00000 -0.00046 0.00000 0.00000 27 3PY -0.00002 0.00154 0.00000 -0.00580 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00001 -0.00050 0.00000 -0.00046 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00001 -0.00001 0.00000 -0.00002 37 2PX 0.00000 -0.00006 -0.00006 0.00000 -0.00013 38 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 39 2PZ 0.00000 -0.00004 -0.00019 0.00000 -0.00016 40 3S -0.00003 0.00144 0.00022 0.00000 -0.00059 41 3PX 0.00006 -0.00183 -0.00061 0.00000 -0.00206 42 3PY 0.00000 0.00000 0.00000 -0.00023 0.00000 43 3PZ 0.00003 -0.00060 -0.00287 0.00000 -0.00217 44 4XX 0.00000 -0.00004 -0.00002 0.00000 -0.00007 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 -0.00015 -0.00020 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 48 4XZ 0.00000 -0.00017 -0.00013 0.00000 -0.00022 49 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00001 -0.00001 0.00000 -0.00002 52 2PX 0.00000 -0.00006 -0.00006 0.00000 -0.00013 53 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 54 2PZ 0.00000 -0.00004 -0.00019 0.00000 -0.00016 55 3S -0.00003 0.00144 0.00022 0.00000 -0.00059 56 3PX 0.00006 -0.00183 -0.00061 0.00000 -0.00206 57 3PY 0.00000 0.00000 0.00000 -0.00023 0.00000 58 3PZ 0.00003 -0.00060 -0.00287 0.00000 -0.00217 59 4XX 0.00000 -0.00004 -0.00002 0.00000 -0.00007 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 -0.00015 -0.00020 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 63 4XZ 0.00000 -0.00017 -0.00013 0.00000 -0.00022 64 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 67 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 68 2PY 0.00000 -0.00002 0.00000 -0.00036 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00007 0.00333 0.00000 -0.00021 0.00000 71 3PX 0.00000 0.00000 -0.00046 0.00000 0.00000 72 3PY -0.00002 0.00154 0.00000 -0.00580 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00001 -0.00050 0.00000 -0.00046 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 6 7 8 9 10 6 3S 1.51540 7 3PX 0.00000 0.39807 8 3PY 0.00000 0.00000 0.44457 9 3PZ 0.00000 0.00000 0.00000 0.70749 10 4S 0.40462 0.00000 0.00000 0.00000 0.44397 11 4PX 0.00000 0.03301 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.01433 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.07313 0.00000 14 5XX 0.00624 0.00000 0.00000 0.00000 0.02443 15 5YY -0.07186 0.00000 0.00000 0.00000 -0.06077 16 5ZZ -0.00234 0.00000 0.00000 0.00000 0.01036 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00042 0.00000 -0.00010 0.00000 0.00060 21 2S -0.00597 0.00000 0.00208 0.00000 -0.00638 22 2PX 0.00000 0.00440 0.00000 0.00000 0.00000 23 2PY 0.00262 0.00000 0.04716 0.00000 -0.01529 24 2PZ 0.00000 0.00000 0.00000 0.00018 0.00000 25 3S -0.06578 0.00000 -0.01678 0.00000 -0.06067 26 3PX 0.00000 0.01548 0.00000 0.00000 0.00000 27 3PY -0.01729 0.00000 0.08657 0.00000 -0.06015 28 3PZ 0.00000 0.00000 0.00000 -0.00226 0.00000 29 4XX 0.00096 0.00000 -0.00010 0.00000 0.00193 30 4YY 0.00756 0.00000 0.01090 0.00000 0.00120 31 4ZZ 0.00100 0.00000 -0.00015 0.00000 0.00207 32 4XY 0.00000 0.00109 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00111 0.00000 35 3 F 1S 0.00030 0.00002 0.00000 -0.00021 0.00002 36 2S -0.00537 0.00103 0.00000 0.00362 -0.00099 37 2PX 0.00725 0.00469 0.00000 0.01760 -0.00253 38 2PY 0.00000 0.00000 0.00208 0.00000 0.00000 39 2PZ 0.00456 0.02499 0.00000 0.01636 -0.00507 40 3S -0.03627 -0.01694 0.00000 0.00034 -0.01813 41 3PX 0.01736 0.00464 0.00000 0.03422 -0.00821 42 3PY 0.00000 0.00000 0.00642 0.00000 0.00000 43 3PZ 0.00175 0.05003 0.00000 0.02635 -0.02005 44 4XX 0.00091 0.00071 0.00000 0.00284 -0.00057 45 4YY -0.00043 0.00035 0.00000 0.00019 0.00047 46 4ZZ 0.00254 0.00501 0.00000 0.00136 0.00060 47 4XY 0.00000 0.00000 0.00032 0.00000 0.00000 48 4XZ 0.00140 0.00104 0.00000 0.00242 -0.00033 49 4YZ 0.00000 0.00000 0.00042 0.00000 0.00000 50 4 F 1S 0.00030 0.00002 0.00000 -0.00021 0.00002 51 2S -0.00537 0.00103 0.00000 0.00362 -0.00099 52 2PX 0.00725 0.00469 0.00000 0.01760 -0.00253 53 2PY 0.00000 0.00000 0.00208 0.00000 0.00000 54 2PZ 0.00456 0.02499 0.00000 0.01636 -0.00507 55 3S -0.03627 -0.01694 0.00000 0.00034 -0.01813 56 3PX 0.01736 0.00464 0.00000 0.03422 -0.00821 57 3PY 0.00000 0.00000 0.00642 0.00000 0.00000 58 3PZ 0.00175 0.05003 0.00000 0.02635 -0.02005 59 4XX 0.00091 0.00071 0.00000 0.00284 -0.00057 60 4YY -0.00043 0.00035 0.00000 0.00019 0.00047 61 4ZZ 0.00254 0.00501 0.00000 0.00136 0.00060 62 4XY 0.00000 0.00000 0.00032 0.00000 0.00000 63 4XZ 0.00140 0.00104 0.00000 0.00242 -0.00033 64 4YZ 0.00000 0.00000 0.00042 0.00000 0.00000 65 5 F 1S 0.00042 0.00000 -0.00010 0.00000 0.00060 66 2S -0.00597 0.00000 0.00208 0.00000 -0.00638 67 2PX 0.00000 0.00440 0.00000 0.00000 0.00000 68 2PY 0.00262 0.00000 0.04716 0.00000 -0.01529 69 2PZ 0.00000 0.00000 0.00000 0.00018 0.00000 70 3S -0.06578 0.00000 -0.01678 0.00000 -0.06067 71 3PX 0.00000 0.01548 0.00000 0.00000 0.00000 72 3PY -0.01729 0.00000 0.08657 0.00000 -0.06015 73 3PZ 0.00000 0.00000 0.00000 -0.00226 0.00000 74 4XX 0.00096 0.00000 -0.00010 0.00000 0.00193 75 4YY 0.00756 0.00000 0.01090 0.00000 0.00120 76 4ZZ 0.00100 0.00000 -0.00015 0.00000 0.00207 77 4XY 0.00000 0.00109 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00111 0.00000 11 12 13 14 15 11 4PX 0.05263 12 4PY 0.00000 0.03451 13 4PZ 0.00000 0.00000 0.05744 14 5XX 0.00000 0.00000 0.00000 0.02269 15 5YY 0.00000 0.00000 0.00000 -0.00963 0.07168 16 5ZZ 0.00000 0.00000 0.00000 0.00105 -0.00972 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00004 0.00000 0.00000 -0.00024 21 2S 0.00000 -0.00031 0.00000 -0.00013 0.00585 22 2PX 0.00722 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00265 0.00000 -0.00078 0.02462 24 2PZ 0.00000 0.00000 0.00524 0.00000 0.00000 25 3S 0.00000 -0.01064 0.00000 -0.00189 0.01684 26 3PX 0.02278 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00575 0.00000 -0.00959 0.04762 28 3PZ 0.00000 0.00000 0.01602 0.00000 0.00000 29 4XX 0.00000 0.00096 0.00000 0.00003 -0.00004 30 4YY 0.00000 -0.00103 0.00000 -0.00022 0.00236 31 4ZZ 0.00000 0.00099 0.00000 0.00000 -0.00005 32 4XY 0.00053 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00054 0.00000 0.00000 35 3 F 1S 0.00030 0.00000 -0.00015 -0.00001 0.00000 36 2S -0.00395 0.00000 0.00110 0.00061 -0.00012 37 2PX 0.00132 0.00000 -0.00172 -0.00108 -0.00033 38 2PY 0.00000 0.00633 0.00000 0.00000 0.00000 39 2PZ 0.00164 0.00000 0.00002 0.00446 -0.00042 40 3S -0.01370 0.00000 -0.00025 -0.00006 0.00043 41 3PX 0.00759 0.00000 -0.00509 -0.00295 -0.00318 42 3PY 0.00000 0.01899 0.00000 0.00000 0.00000 43 3PZ 0.00271 0.00000 -0.00031 0.01215 -0.00366 44 4XX -0.00092 0.00000 -0.00027 -0.00014 -0.00010 45 4YY 0.00031 0.00000 0.00087 0.00003 0.00002 46 4ZZ 0.00045 0.00000 -0.00011 0.00131 -0.00024 47 4XY 0.00000 0.00013 0.00000 0.00000 0.00000 48 4XZ 0.00007 0.00000 0.00000 0.00004 -0.00010 49 4YZ 0.00000 0.00017 0.00000 0.00000 0.00000 50 4 F 1S 0.00030 0.00000 -0.00015 -0.00001 0.00000 51 2S -0.00395 0.00000 0.00110 0.00061 -0.00012 52 2PX 0.00132 0.00000 -0.00172 -0.00108 -0.00033 53 2PY 0.00000 0.00633 0.00000 0.00000 0.00000 54 2PZ 0.00164 0.00000 0.00002 0.00446 -0.00042 55 3S -0.01370 0.00000 -0.00025 -0.00006 0.00043 56 3PX 0.00759 0.00000 -0.00509 -0.00295 -0.00318 57 3PY 0.00000 0.01899 0.00000 0.00000 0.00000 58 3PZ 0.00271 0.00000 -0.00031 0.01215 -0.00366 59 4XX -0.00092 0.00000 -0.00027 -0.00014 -0.00010 60 4YY 0.00031 0.00000 0.00087 0.00003 0.00002 61 4ZZ 0.00045 0.00000 -0.00011 0.00131 -0.00024 62 4XY 0.00000 0.00013 0.00000 0.00000 0.00000 63 4XZ 0.00007 0.00000 0.00000 0.00004 -0.00010 64 4YZ 0.00000 0.00017 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 -0.00004 0.00000 0.00000 -0.00024 66 2S 0.00000 -0.00031 0.00000 -0.00013 0.00585 67 2PX 0.00722 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00265 0.00000 -0.00078 0.02462 69 2PZ 0.00000 0.00000 0.00524 0.00000 0.00000 70 3S 0.00000 -0.01064 0.00000 -0.00189 0.01684 71 3PX 0.02278 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00575 0.00000 -0.00959 0.04762 73 3PZ 0.00000 0.00000 0.01602 0.00000 0.00000 74 4XX 0.00000 0.00096 0.00000 0.00003 -0.00004 75 4YY 0.00000 -0.00103 0.00000 -0.00022 0.00236 76 4ZZ 0.00000 0.00099 0.00000 0.00000 -0.00005 77 4XY 0.00053 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00054 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.02669 17 5XY 0.00000 0.02053 18 5XZ 0.00000 0.00000 0.02452 19 5YZ 0.00000 0.00000 0.00000 0.02015 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.08546 21 2S -0.00013 0.00000 0.00000 0.00000 -0.05243 22 2PX 0.00000 0.00337 0.00000 0.00000 0.00000 23 2PY -0.00080 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00315 0.00000 25 3S -0.00092 0.00000 0.00000 0.00000 -0.03906 26 3PX 0.00000 0.01132 0.00000 0.00000 0.00000 27 3PY -0.00936 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.01051 0.00000 29 4XX -0.00002 0.00000 0.00000 0.00000 -0.00048 30 4YY -0.00032 0.00000 0.00000 0.00000 -0.00063 31 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00046 32 4XY 0.00000 0.00097 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00090 0.00000 35 3 F 1S -0.00003 0.00000 -0.00013 0.00000 0.00000 36 2S 0.00083 0.00000 0.00312 0.00000 0.00000 37 2PX 0.00651 0.00000 0.00575 0.00000 0.00000 38 2PY 0.00000 0.00150 0.00000 0.00182 0.00000 39 2PZ -0.00095 0.00000 0.00638 0.00000 0.00000 40 3S 0.00120 0.00000 0.00283 0.00000 0.00000 41 3PX 0.01543 0.00000 0.00484 0.00000 0.00000 42 3PY 0.00000 0.00477 0.00000 0.00587 0.00001 43 3PZ -0.00291 0.00000 0.00620 0.00000 0.00000 44 4XX 0.00107 0.00000 0.00057 0.00000 0.00000 45 4YY -0.00005 0.00000 0.00002 0.00000 0.00000 46 4ZZ -0.00025 0.00000 0.00100 0.00000 0.00000 47 4XY 0.00000 0.00010 0.00000 0.00042 0.00000 48 4XZ 0.00022 0.00000 0.00083 0.00000 0.00000 49 4YZ 0.00000 0.00043 0.00000 0.00026 0.00000 50 4 F 1S -0.00003 0.00000 -0.00013 0.00000 0.00000 51 2S 0.00083 0.00000 0.00312 0.00000 0.00000 52 2PX 0.00651 0.00000 0.00575 0.00000 0.00000 53 2PY 0.00000 0.00150 0.00000 0.00182 0.00000 54 2PZ -0.00095 0.00000 0.00638 0.00000 0.00000 55 3S 0.00120 0.00000 0.00283 0.00000 0.00000 56 3PX 0.01543 0.00000 0.00484 0.00000 0.00000 57 3PY 0.00000 0.00477 0.00000 0.00587 0.00001 58 3PZ -0.00291 0.00000 0.00620 0.00000 0.00000 59 4XX 0.00107 0.00000 0.00057 0.00000 0.00000 60 4YY -0.00005 0.00000 0.00002 0.00000 0.00000 61 4ZZ -0.00025 0.00000 0.00100 0.00000 0.00000 62 4XY 0.00000 0.00010 0.00000 0.00042 0.00000 63 4XZ 0.00022 0.00000 0.00083 0.00000 0.00000 64 4YZ 0.00000 0.00043 0.00000 0.00026 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00013 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00337 0.00000 0.00000 0.00000 68 2PY -0.00080 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00315 0.00000 70 3S -0.00092 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.01132 0.00000 0.00000 0.00000 72 3PY -0.00936 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.01051 0.00000 74 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00032 0.00000 0.00000 0.00000 0.00000 76 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00097 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00090 0.00000 21 22 23 24 25 21 2S 0.56354 22 2PX 0.00000 0.81953 23 2PY 0.00000 0.00000 0.72089 24 2PZ 0.00000 0.00000 0.00000 0.86785 25 3S 0.43721 0.00000 0.00000 0.00000 0.65483 26 3PX 0.00000 0.29132 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.23602 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.30666 0.00000 29 4XX 0.00410 0.00000 0.00000 0.00000 0.00308 30 4YY 0.01025 0.00000 0.00000 0.00000 0.00969 31 4ZZ 0.00338 0.00000 0.00000 0.00000 0.00204 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00001 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00005 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00047 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 40 3S 0.00000 -0.00025 0.00006 -0.00044 0.00075 41 3PX -0.00010 -0.00003 -0.00034 -0.00036 0.00055 42 3PY -0.00034 -0.00025 -0.00062 -0.00014 -0.00408 43 3PZ -0.00004 -0.00058 -0.00021 -0.00024 0.00127 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YY 0.00000 0.00001 0.00000 0.00001 0.00003 46 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 47 4XY 0.00000 0.00000 0.00000 0.00001 -0.00006 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 49 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00008 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00001 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00005 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00047 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 55 3S 0.00000 -0.00025 0.00006 -0.00044 0.00075 56 3PX -0.00010 -0.00003 -0.00034 -0.00036 0.00055 57 3PY -0.00034 -0.00025 -0.00062 -0.00014 -0.00408 58 3PZ -0.00004 -0.00058 -0.00021 -0.00024 0.00127 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YY 0.00000 0.00001 0.00000 0.00001 0.00003 61 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 62 4XY 0.00000 0.00000 0.00000 0.00001 -0.00006 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00008 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00001 0.00000 0.00010 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00001 0.00000 0.00004 0.00000 0.00039 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.41604 27 3PY 0.00000 0.31585 28 3PZ 0.00000 0.00000 0.43525 29 4XX 0.00000 0.00000 0.00000 0.00080 30 4YY 0.00000 0.00000 0.00000 0.00027 0.00465 31 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00021 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.00000 0.00001 0.00000 0.00000 36 2S -0.00017 -0.00015 -0.00019 0.00000 0.00000 37 2PX 0.00000 -0.00032 -0.00024 0.00000 0.00000 38 2PY -0.00027 -0.00080 -0.00031 0.00000 -0.00001 39 2PZ -0.00055 -0.00024 -0.00020 0.00000 0.00000 40 3S -0.00218 0.00099 -0.00415 0.00000 -0.00006 41 3PX -0.00003 -0.00165 -0.00210 -0.00006 -0.00012 42 3PY -0.00070 -0.00411 0.00002 0.00011 -0.00028 43 3PZ -0.00376 -0.00055 -0.00107 0.00000 -0.00010 44 4XX -0.00001 -0.00007 -0.00001 0.00000 0.00000 45 4YY 0.00019 -0.00001 0.00035 0.00000 0.00000 46 4ZZ -0.00009 -0.00016 0.00001 0.00000 0.00000 47 4XY 0.00000 -0.00004 0.00016 0.00000 0.00000 48 4XZ -0.00003 0.00005 -0.00005 0.00000 0.00000 49 4YZ 0.00014 -0.00003 0.00004 0.00000 0.00000 50 4 F 1S 0.00001 0.00000 0.00001 0.00000 0.00000 51 2S -0.00017 -0.00015 -0.00019 0.00000 0.00000 52 2PX 0.00000 -0.00032 -0.00024 0.00000 0.00000 53 2PY -0.00027 -0.00080 -0.00031 0.00000 -0.00001 54 2PZ -0.00055 -0.00024 -0.00020 0.00000 0.00000 55 3S -0.00218 0.00099 -0.00415 0.00000 -0.00006 56 3PX -0.00003 -0.00165 -0.00210 -0.00006 -0.00012 57 3PY -0.00070 -0.00411 0.00002 0.00011 -0.00028 58 3PZ -0.00376 -0.00055 -0.00107 0.00000 -0.00010 59 4XX -0.00001 -0.00007 -0.00001 0.00000 0.00000 60 4YY 0.00019 -0.00001 0.00035 0.00000 0.00000 61 4ZZ -0.00009 -0.00016 0.00001 0.00000 0.00000 62 4XY 0.00000 -0.00004 0.00016 0.00000 0.00000 63 4XZ -0.00003 0.00005 -0.00005 0.00000 0.00000 64 4YZ 0.00014 -0.00003 0.00004 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00001 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00039 0.00000 0.00000 -0.00001 71 3PX -0.00007 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00162 0.00000 0.00000 -0.00002 73 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00072 32 4XY 0.00000 0.00200 33 4XZ 0.00000 0.00000 0.00006 34 4YZ 0.00000 0.00000 0.00000 0.00185 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08510 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05279 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00001 0.00001 0.00001 0.00001 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00009 0.00001 -0.00011 -0.03782 41 3PX -0.00003 0.00000 0.00001 -0.00005 0.00000 42 3PY 0.00017 0.00011 0.00014 0.00013 0.00000 43 3PZ -0.00008 -0.00009 0.00000 -0.00001 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00057 45 4YY 0.00000 0.00000 0.00000 0.00001 -0.00047 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00059 47 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00001 0.00001 0.00001 0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00009 0.00001 -0.00011 0.00001 56 3PX -0.00003 0.00000 0.00001 -0.00005 0.00006 57 3PY 0.00017 0.00011 0.00014 0.00013 0.00000 58 3PZ -0.00008 -0.00009 0.00000 -0.00001 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.57187 37 2PX 0.00000 0.81190 38 2PY 0.00000 0.00000 0.88304 39 2PZ 0.00000 0.00000 0.00000 0.71764 40 3S 0.43147 0.00000 0.00000 0.00000 0.60445 41 3PX 0.00000 0.27296 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30436 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.23520 0.00000 44 4XX 0.00755 0.00000 0.00000 0.00000 0.01085 45 4YY 0.00374 0.00000 0.00000 0.00000 0.00401 46 4ZZ 0.00891 0.00000 0.00000 0.00000 0.00819 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00001 51 2S 0.00000 -0.00001 0.00000 0.00000 -0.00023 52 2PX -0.00001 -0.00007 0.00000 0.00000 -0.00081 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00023 -0.00081 0.00000 0.00000 -0.00192 56 3PX -0.00186 -0.00578 0.00000 0.00000 -0.00551 57 3PY 0.00000 0.00000 -0.00024 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00025 0.00000 59 4XX -0.00002 -0.00004 0.00000 0.00000 -0.00022 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 61 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00006 62 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00025 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00006 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00044 70 3S 0.00001 0.00005 -0.00047 0.00009 0.00075 71 3PX -0.00017 0.00000 -0.00027 -0.00055 -0.00218 72 3PY -0.00015 -0.00032 -0.00080 -0.00024 0.00099 73 3PZ -0.00019 -0.00024 -0.00031 -0.00020 -0.00415 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00006 76 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00001 0.00000 -0.00009 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00011 41 42 43 44 45 41 3PX 0.37102 42 3PY 0.00000 0.42239 43 3PZ 0.00000 0.00000 0.31353 44 4XX 0.00000 0.00000 0.00000 0.00248 45 4YY 0.00000 0.00000 0.00000 0.00010 0.00070 46 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00020 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00006 0.00000 0.00000 0.00000 0.00000 51 2S -0.00186 0.00000 0.00000 -0.00002 0.00000 52 2PX -0.00578 0.00000 0.00000 -0.00004 0.00000 53 2PY 0.00000 -0.00024 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00025 0.00000 0.00000 55 3S -0.00551 0.00000 0.00000 -0.00022 0.00002 56 3PX -0.02301 0.00000 0.00000 -0.00050 -0.00029 57 3PY 0.00000 -0.00199 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00280 0.00000 0.00000 59 4XX -0.00050 0.00000 0.00000 0.00001 0.00000 60 4YY -0.00029 0.00000 0.00000 0.00000 0.00000 61 4ZZ -0.00051 0.00000 0.00000 -0.00001 0.00000 62 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00018 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00010 -0.00034 -0.00004 0.00000 0.00000 67 2PX -0.00003 -0.00025 -0.00058 0.00000 0.00001 68 2PY -0.00034 -0.00062 -0.00021 0.00000 0.00000 69 2PZ -0.00036 -0.00014 -0.00024 0.00000 0.00001 70 3S 0.00055 -0.00408 0.00127 0.00002 0.00003 71 3PX -0.00003 -0.00070 -0.00376 -0.00001 0.00019 72 3PY -0.00165 -0.00411 -0.00055 -0.00007 -0.00001 73 3PZ -0.00210 0.00002 -0.00107 -0.00001 0.00035 74 4XX -0.00006 0.00011 0.00000 0.00000 0.00000 75 4YY -0.00012 -0.00028 -0.00010 0.00000 0.00000 76 4ZZ -0.00003 0.00017 -0.00008 0.00000 0.00000 77 4XY 0.00000 0.00011 -0.00009 0.00000 0.00000 78 4XZ 0.00001 0.00014 0.00000 0.00000 0.00000 79 4YZ -0.00005 0.00013 -0.00001 0.00000 0.00001 46 47 48 49 50 46 4ZZ 0.00435 47 4XY 0.00000 0.00097 48 4XZ 0.00000 0.00000 0.00170 49 4YZ 0.00000 0.00000 0.00000 0.00135 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08510 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05279 52 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 3S 0.00006 0.00000 0.00000 0.00000 -0.03782 56 3PX -0.00051 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00010 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00018 0.00000 0.00000 59 4XX -0.00001 0.00000 0.00000 0.00000 -0.00057 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00047 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00059 62 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 68 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S -0.00003 -0.00006 0.00001 -0.00008 0.00000 71 3PX -0.00009 0.00000 -0.00003 0.00014 0.00001 72 3PY -0.00016 -0.00004 0.00005 -0.00003 0.00000 73 3PZ 0.00001 0.00016 -0.00005 0.00004 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.57187 52 2PX 0.00000 0.81190 53 2PY 0.00000 0.00000 0.88304 54 2PZ 0.00000 0.00000 0.00000 0.71764 55 3S 0.43147 0.00000 0.00000 0.00000 0.60445 56 3PX 0.00000 0.27296 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30436 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.23520 0.00000 59 4XX 0.00755 0.00000 0.00000 0.00000 0.01085 60 4YY 0.00374 0.00000 0.00000 0.00000 0.00401 61 4ZZ 0.00891 0.00000 0.00000 0.00000 0.00819 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00025 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00006 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00044 70 3S 0.00001 0.00005 -0.00047 0.00009 0.00075 71 3PX -0.00017 0.00000 -0.00027 -0.00055 -0.00218 72 3PY -0.00015 -0.00032 -0.00080 -0.00024 0.00099 73 3PZ -0.00019 -0.00024 -0.00031 -0.00020 -0.00415 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00006 76 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00001 0.00000 -0.00009 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00011 56 57 58 59 60 56 3PX 0.37102 57 3PY 0.00000 0.42239 58 3PZ 0.00000 0.00000 0.31353 59 4XX 0.00000 0.00000 0.00000 0.00248 60 4YY 0.00000 0.00000 0.00000 0.00010 0.00070 61 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00020 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00010 -0.00034 -0.00004 0.00000 0.00000 67 2PX -0.00003 -0.00025 -0.00058 0.00000 0.00001 68 2PY -0.00034 -0.00062 -0.00021 0.00000 0.00000 69 2PZ -0.00036 -0.00014 -0.00024 0.00000 0.00001 70 3S 0.00055 -0.00408 0.00127 0.00002 0.00003 71 3PX -0.00003 -0.00070 -0.00376 -0.00001 0.00019 72 3PY -0.00165 -0.00411 -0.00055 -0.00007 -0.00001 73 3PZ -0.00210 0.00002 -0.00107 -0.00001 0.00035 74 4XX -0.00006 0.00011 0.00000 0.00000 0.00000 75 4YY -0.00012 -0.00028 -0.00010 0.00000 0.00000 76 4ZZ -0.00003 0.00017 -0.00008 0.00000 0.00000 77 4XY 0.00000 0.00011 -0.00009 0.00000 0.00000 78 4XZ 0.00001 0.00014 0.00000 0.00000 0.00000 79 4YZ -0.00005 0.00013 -0.00001 0.00000 0.00001 61 62 63 64 65 61 4ZZ 0.00435 62 4XY 0.00000 0.00097 63 4XZ 0.00000 0.00000 0.00170 64 4YZ 0.00000 0.00000 0.00000 0.00135 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08546 66 2S 0.00000 0.00000 0.00000 0.00000 -0.05243 67 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 68 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S -0.00003 -0.00006 0.00001 -0.00008 -0.03906 71 3PX -0.00009 0.00000 -0.00003 0.00014 0.00000 72 3PY -0.00016 -0.00004 0.00005 -0.00003 0.00000 73 3PZ 0.00001 0.00016 -0.00005 0.00004 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00048 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00063 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00046 77 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.56354 67 2PX 0.00000 0.81953 68 2PY 0.00000 0.00000 0.72089 69 2PZ 0.00000 0.00000 0.00000 0.86785 70 3S 0.43721 0.00000 0.00000 0.00000 0.65483 71 3PX 0.00000 0.29132 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.23602 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.30666 0.00000 74 4XX 0.00410 0.00000 0.00000 0.00000 0.00308 75 4YY 0.01025 0.00000 0.00000 0.00000 0.00969 76 4ZZ 0.00338 0.00000 0.00000 0.00000 0.00204 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.41604 72 3PY 0.00000 0.31585 73 3PZ 0.00000 0.00000 0.43525 74 4XX 0.00000 0.00000 0.00000 0.00080 75 4YY 0.00000 0.00000 0.00000 0.00027 0.00465 76 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00021 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 4ZZ 0.00072 77 4XY 0.00000 0.00200 78 4XZ 0.00000 0.00000 0.00006 79 4YZ 0.00000 0.00000 0.00000 0.00185 Gross orbital populations: 1 1 1 S 1S 1.99867 2 2S 1.98993 3 2PX 1.98675 4 2PY 1.98688 5 2PZ 1.98919 6 3S 1.52560 7 3PX 0.59419 8 3PY 0.67244 9 3PZ 0.92441 10 4S 0.38421 11 4PX 0.13611 12 4PY 0.03468 13 4PZ 0.15908 14 5XX 0.04310 15 5YY 0.10063 16 5ZZ 0.04091 17 5XY 0.06545 18 5XZ 0.08731 19 5YZ 0.06603 20 2 F 1S 1.99308 21 2S 0.96011 22 2PX 1.12362 23 2PY 1.00921 24 2PZ 1.18077 25 3S 0.92758 26 3PX 0.74150 27 3PY 0.56744 28 3PZ 0.75070 29 4XX 0.01187 30 4YY 0.04272 31 4ZZ 0.01009 32 4XY 0.00442 33 4XZ 0.00040 34 4YZ 0.00432 35 3 F 1S 1.99308 36 2S 0.96744 37 2PX 1.11428 38 2PY 1.19520 39 2PZ 1.00286 40 3S 0.92216 41 3PX 0.65811 42 3PY 0.74079 43 3PZ 0.60769 44 4XX 0.02350 45 4YY 0.01100 46 4ZZ 0.03137 47 4XY 0.00219 48 4XZ 0.00690 49 4YZ 0.00280 50 4 F 1S 1.99308 51 2S 0.96744 52 2PX 1.11428 53 2PY 1.19520 54 2PZ 1.00286 55 3S 0.92216 56 3PX 0.65811 57 3PY 0.74079 58 3PZ 0.60769 59 4XX 0.02350 60 4YY 0.01100 61 4ZZ 0.03137 62 4XY 0.00219 63 4XZ 0.00690 64 4YZ 0.00280 65 5 F 1S 1.99308 66 2S 0.96011 67 2PX 1.12362 68 2PY 1.00921 69 2PZ 1.18077 70 3S 0.92758 71 3PX 0.74150 72 3PY 0.56744 73 3PZ 0.75070 74 4XX 0.01187 75 4YY 0.04272 76 4ZZ 0.01009 77 4XY 0.00442 78 4XZ 0.00040 79 4YZ 0.00432 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.229195 0.070182 0.208009 0.208009 0.070182 2 F 0.070182 9.312146 -0.028472 -0.028472 0.002442 3 F 0.208009 -0.028472 9.183153 -0.054831 -0.028472 4 F 0.208009 -0.028472 -0.054831 9.183153 -0.028472 5 F 0.070182 0.002442 -0.028472 -0.028472 9.312146 Mulliken charges: 1 1 S 1.214423 2 F -0.327825 3 F -0.279387 4 F -0.279387 5 F -0.327825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.214423 2 F -0.327825 3 F -0.279387 4 F -0.279387 5 F -0.327825 Electronic spatial extent (au): = 354.7366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8650 Tot= 0.8650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4958 YY= -34.6007 ZZ= -30.7593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4562 YY= -2.6488 ZZ= 1.1926 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.1042 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0479 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.3635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.8975 YYYY= -171.2512 ZZZZ= -75.6440 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.1100 XXZZ= -25.1515 YYZZ= -40.5378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.073263055432D+02 E-N=-2.511432779085D+03 KE= 7.939052217060D+02 Symmetry A1 KE= 5.088943775115D+02 Symmetry A2 KE= 1.285634010822D+01 Symmetry B1 KE= 1.365903918195D+02 Symmetry B2 KE= 1.355641122668D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.184358 120.982923 2 (B1)--O -24.752817 37.081899 3 (A1)--O -24.752813 37.075624 4 (A1)--O -24.716059 37.080990 5 (B2)--O -24.716058 37.076212 6 (A1)--O -8.204568 18.535146 7 (B2)--O -6.170129 17.510906 8 (B1)--O -6.169510 17.522243 9 (A1)--O -6.162196 17.524336 10 (A1)--O -1.356046 3.237896 11 (B1)--O -1.240692 3.914339 12 (B2)--O -1.235187 3.694161 13 (A1)--O -1.213985 3.914943 14 (A1)--O -0.778478 3.633762 15 (B2)--O -0.616525 3.057849 16 (B1)--O -0.607491 3.016953 17 (A1)--O -0.601656 2.828261 18 (A1)--O -0.506404 3.086524 19 (A2)--O -0.504031 2.905952 20 (B2)--O -0.503581 2.959445 21 (A1)--O -0.452233 3.140531 22 (B1)--O -0.446976 3.218544 23 (B1)--O -0.420875 3.541217 24 (B2)--O -0.414134 3.483484 25 (A2)--O -0.413171 3.522218 26 (A1)--O -0.322683 3.406252 27 (B1)--V -0.088974 3.027292 28 (A1)--V 0.082618 4.332343 29 (B2)--V 0.142136 3.729891 30 (A1)--V 0.268055 1.867090 31 (A1)--V 0.299674 2.376603 32 (B1)--V 0.300519 2.284859 33 (B2)--V 0.316510 2.624991 34 (A2)--V 0.566438 2.898798 35 (B2)--V 0.581803 3.042312 36 (A1)--V 0.600330 2.817987 37 (B1)--V 0.840334 3.042003 38 (A1)--V 0.929907 3.011852 39 (B2)--V 1.098045 4.087321 40 (A1)--V 1.112564 4.115344 41 (A2)--V 1.116661 4.138130 42 (A1)--V 1.120572 4.073159 43 (B1)--V 1.131600 4.136923 44 (A1)--V 1.139635 4.239076 45 (B2)--V 1.198759 4.003438 46 (B1)--V 1.224643 4.181171 47 (A1)--V 1.314117 4.355133 48 (B1)--V 1.319283 4.010276 49 (A2)--V 1.322937 4.393144 50 (B2)--V 1.427899 4.167068 51 (A1)--V 1.434897 3.192896 52 (B1)--V 1.490095 3.369080 53 (B2)--V 1.689833 2.739974 54 (A1)--V 1.711583 2.953274 55 (A2)--V 1.724574 2.795938 56 (B1)--V 1.755238 2.883362 57 (A1)--V 1.812801 2.878241 58 (B2)--V 1.816447 3.164359 59 (B2)--V 1.826375 2.996891 60 (B1)--V 1.842814 2.954402 61 (A2)--V 1.849217 2.905023 62 (A1)--V 1.891912 3.372274 63 (A1)--V 1.984615 3.495034 64 (B1)--V 1.991094 3.377792 65 (A1)--V 2.033013 3.834822 66 (A2)--V 2.043038 3.402380 67 (B2)--V 2.067994 3.924188 68 (A2)--V 2.082356 3.501950 69 (B2)--V 2.099099 3.539683 70 (B1)--V 2.268062 4.105400 71 (A1)--V 2.518796 6.360736 72 (B2)--V 2.597329 6.099082 73 (B1)--V 2.863537 6.131274 74 (A1)--V 2.992658 5.912933 75 (A1)--V 3.873675 10.989419 76 (B1)--V 4.036504 11.202160 77 (A1)--V 4.141915 11.861409 78 (B2)--V 4.657239 13.179050 79 (A1)--V 4.832059 13.894587 Total kinetic energy from orbitals= 7.939052217060D+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 Analyzing the SCF density Job title: sf4 optimisation Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.26241 2 S 1 S Cor( 2S) 1.99995 -11.03072 3 S 1 S Val( 3S) 1.65290 -0.69811 4 S 1 S Ryd( 4S) 0.02930 0.42881 5 S 1 S Ryd( 5S) 0.00005 3.91420 6 S 1 px Cor( 2p) 1.99995 -6.16453 7 S 1 px Val( 3p) 0.56583 -0.25414 8 S 1 px Ryd( 4p) 0.01185 0.30899 9 S 1 py Cor( 2p) 1.99997 -6.16295 10 S 1 py Val( 3p) 0.55819 -0.14077 11 S 1 py Ryd( 4p) 0.00983 0.38296 12 S 1 pz Cor( 2p) 1.99996 -6.15747 13 S 1 pz Val( 3p) 1.00332 -0.23290 14 S 1 pz Ryd( 4p) 0.01239 0.36005 15 S 1 dxy Ryd( 3d) 0.02111 0.65959 16 S 1 dxz Ryd( 3d) 0.01838 0.89772 17 S 1 dyz Ryd( 3d) 0.02116 0.67438 18 S 1 dx2y2 Ryd( 3d) 0.03762 0.87781 19 S 1 dz2 Ryd( 3d) 0.02039 0.76610 20 F 2 S Cor( 1S) 1.99998 -24.52838 21 F 2 S Val( 2S) 1.92728 -1.29824 22 F 2 S Ryd( 3S) 0.00129 1.94935 23 F 2 S Ryd( 4S) 0.00010 4.02780 24 F 2 px Val( 2p) 1.89964 -0.43353 25 F 2 px Ryd( 3p) 0.00020 1.26213 26 F 2 py Val( 2p) 1.73620 -0.46647 27 F 2 py Ryd( 3p) 0.00038 1.68586 28 F 2 pz Val( 2p) 1.96549 -0.43422 29 F 2 pz Ryd( 3p) 0.00020 1.31425 30 F 2 dxy Ryd( 3d) 0.00211 1.91611 31 F 2 dxz Ryd( 3d) 0.00005 1.85047 32 F 2 dyz Ryd( 3d) 0.00201 1.92154 33 F 2 dx2y2 Ryd( 3d) 0.00181 2.25597 34 F 2 dz2 Ryd( 3d) 0.00068 1.95026 35 F 3 S Cor( 1S) 1.99997 -24.55586 36 F 3 S Val( 2S) 1.92126 -1.33871 37 F 3 S Ryd( 3S) 0.00196 1.69177 38 F 3 S Ryd( 4S) 0.00021 3.29799 39 F 3 px Val( 2p) 1.86058 -0.48059 40 F 3 px Ryd( 3p) 0.00022 1.75597 41 F 3 py Val( 2p) 1.96413 -0.46437 42 F 3 py Ryd( 3p) 0.00038 1.29685 43 F 3 pz Val( 2p) 1.72430 -0.48136 44 F 3 pz Ryd( 3p) 0.00031 1.72624 45 F 3 dxy Ryd( 3d) 0.00103 1.83638 46 F 3 dxz Ryd( 3d) 0.00241 2.26395 47 F 3 dyz Ryd( 3d) 0.00144 1.85706 48 F 3 dx2y2 Ryd( 3d) 0.00101 2.00383 49 F 3 dz2 Ryd( 3d) 0.00230 1.95076 50 F 4 S Cor( 1S) 1.99997 -24.55586 51 F 4 S Val( 2S) 1.92126 -1.33871 52 F 4 S Ryd( 3S) 0.00196 1.69177 53 F 4 S Ryd( 4S) 0.00021 3.29799 54 F 4 px Val( 2p) 1.86058 -0.48059 55 F 4 px Ryd( 3p) 0.00022 1.75597 56 F 4 py Val( 2p) 1.96413 -0.46437 57 F 4 py Ryd( 3p) 0.00038 1.29685 58 F 4 pz Val( 2p) 1.72430 -0.48136 59 F 4 pz Ryd( 3p) 0.00031 1.72624 60 F 4 dxy Ryd( 3d) 0.00103 1.83638 61 F 4 dxz Ryd( 3d) 0.00241 2.26395 62 F 4 dyz Ryd( 3d) 0.00144 1.85706 63 F 4 dx2y2 Ryd( 3d) 0.00101 2.00383 64 F 4 dz2 Ryd( 3d) 0.00230 1.95076 65 F 5 S Cor( 1S) 1.99998 -24.52838 66 F 5 S Val( 2S) 1.92728 -1.29824 67 F 5 S Ryd( 3S) 0.00129 1.94935 68 F 5 S Ryd( 4S) 0.00010 4.02780 69 F 5 px Val( 2p) 1.89964 -0.43353 70 F 5 px Ryd( 3p) 0.00020 1.26213 71 F 5 py Val( 2p) 1.73620 -0.46647 72 F 5 py Ryd( 3p) 0.00038 1.68586 73 F 5 pz Val( 2p) 1.96549 -0.43422 74 F 5 pz Ryd( 3p) 0.00020 1.31425 75 F 5 dxy Ryd( 3d) 0.00211 1.91611 76 F 5 dxz Ryd( 3d) 0.00005 1.85047 77 F 5 dyz Ryd( 3d) 0.00201 1.92154 78 F 5 dx2y2 Ryd( 3d) 0.00181 2.25597 79 F 5 dz2 Ryd( 3d) 0.00068 1.95026 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 2.03784 9.99984 3.78025 0.18207 13.96216 F 2 -0.53740 1.99998 7.52861 0.00882 9.53740 F 3 -0.48152 1.99997 7.47027 0.01127 9.48152 F 4 -0.48152 1.99997 7.47027 0.01127 9.48152 F 5 -0.53740 1.99998 7.52861 0.00882 9.53740 ======================================================================= * Total * 0.00000 17.99974 33.77802 0.22224 52.00000 Natural Population -------------------------------------------------------- Core 17.99974 ( 99.9985% of 18) Valence 33.77802 ( 99.3471% of 34) Natural Minimal Basis 51.77776 ( 99.5726% of 52) Natural Rydberg Basis 0.22224 ( 0.4274% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.65)3p( 2.13)4S( 0.03)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.93)2p( 5.60)3d( 0.01) F 3 [core]2S( 1.92)2p( 5.55)3d( 0.01) F 4 [core]2S( 1.92)2p( 5.55)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.60)3d( 0.01) 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 51.33794 0.66206 9 4 0 13 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99974 ( 99.999% of 18) Valence Lewis 33.33821 ( 98.054% of 34) ================== ============================ Total Lewis 51.33794 ( 98.727% of 52) ----------------------------------------------------- Valence non-Lewis 0.54271 ( 1.044% of 52) Rydberg non-Lewis 0.11935 ( 0.230% of 52) ================== ============================ Total non-Lewis 0.66206 ( 1.273% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93180) BD ( 1) S 1 - F 2 ( 14.44%) 0.3800* S 1 s( 10.01%)p 5.85( 58.54%)d 3.14( 31.45%) 0.0000 0.0000 -0.1855 0.2563 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7037 0.0650 0.0000 0.2241 0.1892 0.0000 0.0000 0.0232 0.4895 0.2727 ( 85.56%) 0.9250* F 2 s( 20.67%)p 3.83( 79.20%)d 0.01( 0.13%) 0.0000 -0.4544 -0.0116 0.0049 0.0000 0.0000 0.8866 -0.0068 0.0765 -0.0006 0.0000 0.0000 -0.0063 0.0306 0.0185 2. (1.96107) BD ( 1) S 1 - F 3 ( 21.88%) 0.4678* S 1 s( 9.28%)p 8.72( 80.92%)d 1.06( 9.80%) 0.0000 0.0000 0.3045 0.0053 -0.0019 0.0000 0.6914 -0.0652 0.0000 0.0000 0.0000 0.0000 -0.5600 0.1157 0.0000 -0.1332 0.0000 0.2430 0.1459 ( 78.12%) 0.8838* F 3 s( 17.44%)p 4.72( 82.37%)d 0.01( 0.19%) 0.0000 0.4176 -0.0015 -0.0032 -0.4830 0.0060 0.0000 0.0000 0.7684 -0.0052 0.0000 -0.0361 0.0000 0.0130 0.0202 3. (1.96107) BD ( 1) S 1 - F 4 ( 21.88%) 0.4678* S 1 s( 9.28%)p 8.72( 80.92%)d 1.06( 9.80%) 0.0000 0.0000 0.3045 0.0053 -0.0019 0.0000 -0.6914 0.0652 0.0000 0.0000 0.0000 0.0000 -0.5600 0.1157 0.0000 0.1332 0.0000 0.2430 0.1459 ( 78.12%) 0.8838* F 4 s( 17.44%)p 4.72( 82.37%)d 0.01( 0.19%) 0.0000 0.4176 -0.0015 -0.0032 0.4830 -0.0060 0.0000 0.0000 0.7684 -0.0052 0.0000 0.0361 0.0000 0.0130 0.0202 4. (1.93180) BD ( 1) S 1 - F 5 ( 14.44%) 0.3800* S 1 s( 10.01%)p 5.85( 58.54%)d 3.14( 31.45%) 0.0000 0.0000 0.1855 -0.2563 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.7037 0.0650 0.0000 -0.2241 -0.1892 0.0000 0.0000 0.0232 -0.4895 -0.2727 ( 85.56%) 0.9250* F 5 s( 20.67%)p 3.83( 79.20%)d 0.01( 0.13%) 0.0000 0.4544 0.0116 -0.0049 0.0000 0.0000 0.8866 -0.0068 -0.0765 0.0006 0.0000 0.0000 -0.0063 -0.0306 -0.0185 5. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99996) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 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 11. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 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 12. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 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 13. (1.99998) CR ( 1) F 5 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 14. (1.99685) LP ( 1) S 1 s( 74.05%)p 0.35( 25.64%)d 0.00( 0.31%) 0.0000 0.0000 0.8600 0.0308 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5042 0.0472 0.0000 0.0000 0.0000 0.0541 0.0117 15. (1.99646) LP ( 1) F 2 s( 74.51%)p 0.34( 25.48%)d 0.00( 0.01%) -0.0001 0.8632 -0.0044 0.0018 0.0000 0.0000 0.4600 -0.0054 -0.2079 -0.0007 0.0000 0.0000 0.0065 0.0063 0.0032 16. (1.96794) LP ( 2) F 2 s( 4.83%)p19.67( 95.08%)d 0.02( 0.09%) -0.0001 0.2199 -0.0020 0.0004 0.0000 0.0000 0.0284 -0.0006 0.9746 0.0037 0.0000 0.0000 -0.0300 -0.0002 -0.0013 17. (1.90174) LP ( 3) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0331 0.0002 0.0000 0.0000 0.0000 18. (1.99686) LP ( 1) F 3 s( 81.94%)p 0.22( 18.05%)d 0.00( 0.00%) 0.0000 0.9052 -0.0014 0.0004 0.2938 -0.0004 0.0000 0.0000 -0.3069 0.0004 0.0000 0.0064 0.0000 -0.0024 -0.0018 19. (1.96647) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0013 0.0000 0.0000 -0.0221 0.0000 0.0265 0.0000 0.0000 20. (1.94833) LP ( 3) F 3 s( 0.61%)p99.99( 99.27%)d 0.20( 0.12%) 0.0001 0.0776 0.0078 0.0030 -0.8240 -0.0038 0.0000 0.0000 -0.5601 -0.0004 0.0000 -0.0102 0.0000 0.0179 -0.0284 21. (1.99686) LP ( 1) F 4 s( 81.94%)p 0.22( 18.05%)d 0.00( 0.00%) 0.0000 0.9052 -0.0014 0.0004 -0.2938 0.0004 0.0000 0.0000 -0.3069 0.0004 0.0000 -0.0064 0.0000 -0.0024 -0.0018 22. (1.96647) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0013 0.0000 0.0000 0.0221 0.0000 0.0265 0.0000 0.0000 23. (1.94833) LP ( 3) F 4 s( 0.61%)p99.99( 99.27%)d 0.20( 0.12%) 0.0001 0.0776 0.0078 0.0030 0.8240 0.0038 0.0000 0.0000 -0.5601 -0.0004 0.0000 0.0102 0.0000 0.0179 -0.0284 24. (1.99646) LP ( 1) F 5 s( 74.51%)p 0.34( 25.48%)d 0.00( 0.01%) -0.0001 0.8632 -0.0044 0.0018 0.0000 0.0000 -0.4600 0.0054 -0.2079 -0.0007 0.0000 0.0000 -0.0065 0.0063 0.0032 25. (1.96794) LP ( 2) F 5 s( 4.83%)p19.67( 95.08%)d 0.02( 0.09%) -0.0001 0.2199 -0.0020 0.0004 0.0000 0.0000 -0.0284 0.0006 0.9746 0.0037 0.0000 0.0000 0.0300 -0.0002 -0.0013 26. (1.90174) LP ( 3) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0033 0.0000 0.0000 0.0000 0.0000 0.0331 0.0002 0.0000 0.0000 0.0000 27. (0.03607) RY*( 1) S 1 s( 0.00%)p 1.00( 46.34%)d 1.16( 53.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2024 0.6499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7325 0.0000 0.0000 0.0000 28. (0.02111) RY*( 2) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 29. (0.02028) RY*( 3) S 1 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0411 0.0896 0.0000 0.0000 0.0000 0.0000 0.0000 0.9951 0.0000 0.0000 30. (0.01410) RY*( 4) S 1 s( 0.33%)p15.18( 5.00%)d99.99( 94.67%) 0.0000 0.0000 0.0044 0.0570 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.2219 0.0000 0.0000 0.0000 0.5262 -0.8184 31. (0.00802) RY*( 5) S 1 s( 63.77%)p 0.51( 32.23%)d 0.06( 4.00%) 0.0000 0.0000 0.0786 0.7938 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1141 -0.5561 0.0000 0.0000 0.0000 -0.1737 0.0989 32. (0.00752) RY*( 6) S 1 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0885 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0929 0.0000 0.0000 33. (0.00096) RY*( 7) S 1 s( 0.00%)p 1.00( 57.21%)d 0.75( 42.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0549 0.7544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6541 0.0000 0.0000 0.0000 34. (0.00048) RY*( 8) S 1 s( 23.89%)p 2.27( 54.21%)d 0.92( 21.90%) 0.0000 0.0000 0.0049 0.4773 -0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0652 0.7334 0.0000 0.0000 0.0000 -0.3024 -0.3572 35. (0.00003) RY*( 9) S 1 s( 99.39%)p 0.00( 0.33%)d 0.00( 0.28%) 36. (0.00142) RY*( 1) F 2 s( 70.38%)p 0.25( 17.54%)d 0.17( 12.08%) 0.0000 0.0011 0.8338 0.0928 0.0000 0.0000 -0.0025 -0.3704 0.0069 0.1954 0.0000 0.0000 0.1979 0.2481 0.1416 37. (0.00027) RY*( 2) F 2 s( 8.77%)p 2.91( 25.50%)d 7.50( 65.73%) 0.0000 -0.0076 0.1190 0.2710 0.0000 0.0000 0.0241 -0.1484 -0.0110 0.4820 0.0000 0.0000 -0.3093 -0.5955 -0.4549 38. (0.00022) RY*( 3) F 2 s( 0.00%)p 1.00( 80.44%)d 0.24( 19.56%) 0.0000 0.0000 0.0000 0.0000 -0.0078 0.8968 0.0000 0.0000 0.0000 0.0000 -0.1471 -0.4171 0.0000 0.0000 0.0000 39. (0.00014) RY*( 4) F 2 s( 37.72%)p 1.26( 47.60%)d 0.39( 14.68%) 0.0000 -0.0033 0.5133 -0.3371 0.0000 0.0000 0.0261 0.6137 0.0024 -0.3141 0.0000 0.0000 -0.0040 -0.3644 -0.1185 40. (0.00008) RY*( 5) F 2 s( 16.94%)p 3.88( 65.66%)d 1.03( 17.39%) 41. (0.00002) RY*( 6) F 2 s( 0.00%)p 1.00( 1.89%)d51.82( 98.11%) 42. (0.00002) RY*( 7) F 2 s( 7.20%)p 1.31( 9.47%)d11.57( 83.33%) 43. (0.00001) RY*( 8) F 2 s( 2.37%)p 0.18( 0.43%)d40.98( 97.20%) 44. (0.00000) RY*( 9) F 2 s( 56.62%)p 0.60( 34.03%)d 0.17( 9.35%) 45. (0.00001) RY*(10) F 2 s( 0.00%)p 1.00( 17.78%)d 4.63( 82.22%) 46. (0.00193) RY*( 1) F 3 s( 95.12%)p 0.03( 2.72%)d 0.02( 2.16%) 0.0000 0.0019 0.9751 -0.0223 0.0027 -0.1373 0.0000 0.0000 0.0053 -0.0909 0.0000 0.1117 0.0000 0.0324 0.0900 47. (0.00045) RY*( 2) F 3 s( 38.19%)p 1.40( 53.60%)d 0.22( 8.21%) 0.0000 -0.0011 0.0674 0.6143 0.0082 -0.2042 0.0000 0.0000 -0.0002 0.7030 0.0000 -0.2319 0.0000 0.1609 0.0498 48. (0.00043) RY*( 3) F 3 s( 0.00%)p 1.00( 87.43%)d 0.14( 12.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.9349 0.0000 0.0000 -0.2745 0.0000 0.2245 0.0000 0.0000 49. (0.00023) RY*( 4) F 3 s( 7.72%)p 7.19( 55.53%)d 4.76( 36.74%) 0.0000 0.0003 -0.1686 0.2209 0.0054 -0.6262 0.0000 0.0000 0.0081 -0.4038 0.0000 0.2490 0.0000 0.5526 0.0093 50. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 51. (0.00005) RY*( 6) F 3 s( 0.56%)p 2.65( 1.48%)d99.99( 97.96%) 52. (0.00002) RY*( 7) F 3 s( 1.52%)p 4.89( 7.43%)d59.99( 91.05%) 53. (0.00001) RY*( 8) F 3 s( 34.03%)p 1.68( 57.09%)d 0.26( 8.88%) 54. (0.00002) RY*( 9) F 3 s( 0.00%)p 1.00( 12.49%)d 7.00( 87.51%) 55. (0.00000) RY*(10) F 3 s( 22.86%)p 0.98( 22.46%)d 2.39( 54.68%) 56. (0.00193) RY*( 1) F 4 s( 95.12%)p 0.03( 2.72%)d 0.02( 2.16%) 0.0000 0.0019 0.9751 -0.0223 -0.0027 0.1373 0.0000 0.0000 0.0053 -0.0909 0.0000 -0.1117 0.0000 0.0324 0.0900 57. (0.00045) RY*( 2) F 4 s( 38.19%)p 1.40( 53.60%)d 0.22( 8.21%) 0.0000 -0.0011 0.0674 0.6143 -0.0082 0.2042 0.0000 0.0000 -0.0002 0.7030 0.0000 0.2319 0.0000 0.1609 0.0498 58. (0.00043) RY*( 3) F 4 s( 0.00%)p 1.00( 87.43%)d 0.14( 12.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.9349 0.0000 0.0000 0.2745 0.0000 0.2245 0.0000 0.0000 59. (0.00023) RY*( 4) F 4 s( 7.72%)p 7.19( 55.53%)d 4.76( 36.74%) 0.0000 0.0003 -0.1686 0.2209 -0.0054 0.6262 0.0000 0.0000 0.0081 -0.4038 0.0000 -0.2490 0.0000 0.5526 0.0093 60. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 61. (0.00005) RY*( 6) F 4 s( 0.56%)p 2.65( 1.48%)d99.99( 97.96%) 62. (0.00002) RY*( 7) F 4 s( 1.52%)p 4.89( 7.43%)d59.99( 91.05%) 63. (0.00001) RY*( 8) F 4 s( 34.03%)p 1.68( 57.09%)d 0.26( 8.88%) 64. (0.00002) RY*( 9) F 4 s( 0.00%)p 1.00( 12.49%)d 7.00( 87.51%) 65. (0.00000) RY*(10) F 4 s( 22.86%)p 0.98( 22.46%)d 2.39( 54.68%) 66. (0.00142) RY*( 1) F 5 s( 70.38%)p 0.25( 17.54%)d 0.17( 12.08%) 0.0000 0.0011 0.8338 0.0928 0.0000 0.0000 0.0025 0.3704 0.0069 0.1954 0.0000 0.0000 -0.1979 0.2481 0.1416 67. (0.00027) RY*( 2) F 5 s( 8.77%)p 2.91( 25.50%)d 7.50( 65.73%) 0.0000 -0.0076 0.1190 0.2710 0.0000 0.0000 -0.0241 0.1484 -0.0110 0.4820 0.0000 0.0000 0.3093 -0.5955 -0.4549 68. (0.00022) RY*( 3) F 5 s( 0.00%)p 1.00( 80.44%)d 0.24( 19.56%) 0.0000 0.0000 0.0000 0.0000 -0.0078 0.8968 0.0000 0.0000 0.0000 0.0000 0.1471 -0.4171 0.0000 0.0000 0.0000 69. (0.00014) RY*( 4) F 5 s( 37.72%)p 1.26( 47.60%)d 0.39( 14.68%) 0.0000 -0.0033 0.5133 -0.3371 0.0000 0.0000 -0.0261 -0.6137 0.0024 -0.3141 0.0000 0.0000 0.0040 -0.3644 -0.1185 70. (0.00008) RY*( 5) F 5 s( 16.94%)p 3.88( 65.66%)d 1.03( 17.39%) 71. (0.00002) RY*( 6) F 5 s( 0.00%)p 1.00( 1.89%)d51.82( 98.11%) 72. (0.00002) RY*( 7) F 5 s( 7.20%)p 1.31( 9.47%)d11.57( 83.33%) 73. (0.00001) RY*( 8) F 5 s( 2.37%)p 0.18( 0.43%)d40.98( 97.20%) 74. (0.00000) RY*( 9) F 5 s( 56.62%)p 0.60( 34.03%)d 0.17( 9.35%) 75. (0.00001) RY*(10) F 5 s( 0.00%)p 1.00( 17.78%)d 4.63( 82.22%) 76. (0.11257) BD*( 1) S 1 - F 2 ( 85.56%) 0.9250* S 1 s( 10.01%)p 5.85( 58.54%)d 3.14( 31.45%) 0.0000 0.0000 -0.1855 0.2563 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7037 0.0650 0.0000 0.2241 0.1892 0.0000 0.0000 0.0232 0.4895 0.2727 ( 14.44%) -0.3800* F 2 s( 20.67%)p 3.83( 79.20%)d 0.01( 0.13%) 0.0000 -0.4544 -0.0116 0.0049 0.0000 0.0000 0.8866 -0.0068 0.0765 -0.0006 0.0000 0.0000 -0.0063 0.0306 0.0185 77. (0.15879) BD*( 1) S 1 - F 3 ( 78.12%) 0.8838* S 1 s( 9.28%)p 8.72( 80.92%)d 1.06( 9.80%) 0.0000 0.0000 0.3045 0.0053 -0.0019 0.0000 0.6914 -0.0652 0.0000 0.0000 0.0000 0.0000 -0.5600 0.1157 0.0000 -0.1332 0.0000 0.2430 0.1459 ( 21.88%) -0.4678* F 3 s( 17.44%)p 4.72( 82.37%)d 0.01( 0.19%) 0.0000 0.4176 -0.0015 -0.0032 -0.4830 0.0060 0.0000 0.0000 0.7684 -0.0052 0.0000 -0.0361 0.0000 0.0130 0.0202 78. (0.15879) BD*( 1) S 1 - F 4 ( 78.12%) 0.8838* S 1 s( 9.28%)p 8.72( 80.92%)d 1.06( 9.80%) 0.0000 0.0000 0.3045 0.0053 -0.0019 0.0000 -0.6914 0.0652 0.0000 0.0000 0.0000 0.0000 -0.5600 0.1157 0.0000 0.1332 0.0000 0.2430 0.1459 ( 21.88%) -0.4678* F 4 s( 17.44%)p 4.72( 82.37%)d 0.01( 0.19%) 0.0000 0.4176 -0.0015 -0.0032 0.4830 -0.0060 0.0000 0.0000 0.7684 -0.0052 0.0000 0.0361 0.0000 0.0130 0.0202 79. (0.11257) BD*( 1) S 1 - F 5 ( 85.56%) 0.9250* S 1 s( 10.01%)p 5.85( 58.54%)d 3.14( 31.45%) 0.0000 0.0000 0.1855 -0.2563 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.7037 0.0650 0.0000 -0.2241 -0.1892 0.0000 0.0000 0.0232 -0.4895 -0.2727 ( 14.44%) -0.3800* F 5 s( 20.67%)p 3.83( 79.20%)d 0.01( 0.13%) 0.0000 0.4544 0.0116 -0.0049 0.0000 0.0000 0.8866 -0.0068 -0.0765 0.0006 0.0000 0.0000 -0.0063 -0.0306 -0.0185 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) S 1 - F 2 90.0 90.0 57.1 270.0 147.1 94.9 270.0 4.9 2. BD ( 1) S 1 - F 3 139.0 0.0 125.4 0.0 13.7 32.0 180.0 9.0 3. BD ( 1) S 1 - F 4 139.0 180.0 125.4 180.0 13.7 32.0 0.0 9.0 4. BD ( 1) S 1 - F 5 90.0 270.0 57.1 90.0 147.1 94.9 90.0 4.9 14. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) F 2 -- -- 114.7 90.0 -- -- -- -- 16. LP ( 2) F 2 -- -- 1.6 90.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 124.1 180.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 124.1 0.0 -- -- -- -- 24. LP ( 1) F 5 -- -- 114.7 270.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 1.6 270.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 0.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 90.0 90.0 57.1 270.0 147.1 94.9 270.0 4.9 77. BD*( 1) S 1 - F 3 139.0 0.0 125.4 0.0 13.7 32.0 180.0 9.0 78. BD*( 1) S 1 - F 4 139.0 180.0 125.4 180.0 13.7 32.0 0.0 9.0 79. BD*( 1) S 1 - F 5 90.0 270.0 57.1 90.0 147.1 94.9 90.0 4.9 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) S 1 - F 2 / 34. RY*( 8) S 1 1.41 1.33 0.039 1. BD ( 1) S 1 - F 2 / 46. RY*( 1) F 3 0.69 2.54 0.038 1. BD ( 1) S 1 - F 2 / 56. RY*( 1) F 4 0.69 2.54 0.038 1. BD ( 1) S 1 - F 2 / 76. BD*( 1) S 1 - F 2 1.22 1.16 0.034 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 14.56 0.93 0.106 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 14.56 0.93 0.106 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 46.44 1.16 0.209 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 1.09 1.42 0.035 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 21.20 1.25 0.148 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 21.20 1.25 0.148 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 1.09 1.42 0.035 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 21.20 1.25 0.148 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 21.20 1.25 0.148 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 1.41 1.33 0.039 4. BD ( 1) S 1 - F 5 / 46. RY*( 1) F 3 0.69 2.54 0.038 4. BD ( 1) S 1 - F 5 / 56. RY*( 1) F 4 0.69 2.54 0.038 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 46.44 1.16 0.209 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 14.56 0.93 0.106 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 14.56 0.93 0.106 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 1.22 1.16 0.034 10. CR ( 1) F 2 / 32. RY*( 6) S 1 0.59 24.92 0.108 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 2.81 24.88 0.243 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.66 24.91 0.118 11. CR ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.66 24.91 0.118 12. CR ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.66 24.91 0.118 12. CR ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.66 24.91 0.118 13. CR ( 1) F 5 / 32. RY*( 6) S 1 0.59 24.92 0.108 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 2.81 24.88 0.243 14. LP ( 1) S 1 / 36. RY*( 1) F 2 1.01 2.54 0.045 14. LP ( 1) S 1 / 66. RY*( 1) F 5 1.01 2.54 0.045 14. LP ( 1) S 1 / 77. BD*( 1) S 1 - F 3 1.13 0.78 0.028 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 1.13 0.78 0.028 15. LP ( 1) F 2 / 32. RY*( 6) S 1 2.06 1.45 0.049 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 0.83 1.18 0.029 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 0.83 1.18 0.029 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 7.22 1.41 0.093 16. LP ( 2) F 2 / 29. RY*( 3) S 1 4.96 1.14 0.067 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 2.01 0.60 0.032 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 2.01 0.60 0.032 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 3.30 0.83 0.048 17. LP ( 3) F 2 / 27. RY*( 1) S 1 0.54 0.93 0.020 17. LP ( 3) F 2 / 28. RY*( 2) S 1 5.16 1.09 0.068 17. LP ( 3) F 2 / 77. BD*( 1) S 1 - F 3 6.17 0.55 0.053 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 6.17 0.55 0.053 18. LP ( 1) F 3 / 31. RY*( 5) S 1 2.07 1.70 0.053 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.36 1.51 0.042 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 0.62 1.28 0.026 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 1.36 1.51 0.042 19. LP ( 2) F 3 / 28. RY*( 2) S 1 2.28 1.13 0.045 19. LP ( 2) F 3 / 29. RY*( 3) S 1 2.32 1.13 0.046 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 4.66 0.82 0.056 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 4.66 0.82 0.056 20. LP ( 3) F 3 / 27. RY*( 1) S 1 0.60 0.97 0.022 20. LP ( 3) F 3 / 30. RY*( 4) S 1 5.26 1.08 0.068 20. LP ( 3) F 3 / 76. BD*( 1) S 1 - F 2 0.55 0.82 0.019 20. LP ( 3) F 3 / 77. BD*( 1) S 1 - F 3 0.66 0.59 0.018 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 10.36 0.59 0.072 20. LP ( 3) F 3 / 79. BD*( 1) S 1 - F 5 0.55 0.82 0.019 21. LP ( 1) F 4 / 31. RY*( 5) S 1 2.07 1.70 0.053 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 1.36 1.51 0.042 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 0.62 1.28 0.026 21. LP ( 1) F 4 / 79. BD*( 1) S 1 - F 5 1.36 1.51 0.042 22. LP ( 2) F 4 / 28. RY*( 2) S 1 2.28 1.13 0.045 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.32 1.13 0.046 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 4.66 0.82 0.056 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 4.66 0.82 0.056 23. LP ( 3) F 4 / 27. RY*( 1) S 1 0.60 0.97 0.022 23. LP ( 3) F 4 / 30. RY*( 4) S 1 5.26 1.08 0.068 23. LP ( 3) F 4 / 76. BD*( 1) S 1 - F 2 0.55 0.82 0.019 23. LP ( 3) F 4 / 77. BD*( 1) S 1 - F 3 10.36 0.59 0.072 23. LP ( 3) F 4 / 78. BD*( 1) S 1 - F 4 0.66 0.59 0.018 23. LP ( 3) F 4 / 79. BD*( 1) S 1 - F 5 0.55 0.82 0.019 24. LP ( 1) F 5 / 32. RY*( 6) S 1 2.06 1.45 0.049 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 7.22 1.41 0.093 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.83 1.18 0.029 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.83 1.18 0.029 25. LP ( 2) F 5 / 29. RY*( 3) S 1 4.96 1.14 0.067 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 3.30 0.83 0.048 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 2.01 0.60 0.032 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 2.01 0.60 0.032 26. LP ( 3) F 5 / 27. RY*( 1) S 1 0.54 0.93 0.020 26. LP ( 3) F 5 / 28. RY*( 2) S 1 5.16 1.09 0.068 26. LP ( 3) F 5 / 77. BD*( 1) S 1 - F 3 6.17 0.55 0.053 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 6.17 0.55 0.053 76. BD*( 1) S 1 - F 2 / 32. RY*( 6) S 1 3.41 0.04 0.041 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 16.90 0.17 0.200 77. BD*( 1) S 1 - F 3 / 27. RY*( 1) S 1 11.74 0.38 0.190 77. BD*( 1) S 1 - F 3 / 31. RY*( 5) S 1 0.59 0.42 0.048 77. BD*( 1) S 1 - F 3 / 33. RY*( 7) S 1 1.50 0.52 0.088 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 1.47 0.40 0.077 77. BD*( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 14.43 0.23 0.140 77. BD*( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 14.43 0.23 0.140 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 11.74 0.38 0.190 78. BD*( 1) S 1 - F 4 / 31. RY*( 5) S 1 0.59 0.42 0.048 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.50 0.52 0.088 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 1.47 0.40 0.077 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 14.43 0.23 0.140 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 14.43 0.23 0.140 79. BD*( 1) S 1 - F 5 / 32. RY*( 6) S 1 3.41 0.04 0.041 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 16.90 0.17 0.200 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.93180 -0.80694 79(g),77(g),78(g),34(g) 76(g),46(v),56(v) 2. BD ( 1) S 1 - F 3 1.96107 -0.89795 76(g),79(g),34(g) 3. BD ( 1) S 1 - F 4 1.96107 -0.89795 76(g),79(g),34(g) 4. BD ( 1) S 1 - F 5 1.93180 -0.80694 76(g),77(g),78(g),34(g) 79(g),46(v),56(v) 5. CR ( 1) S 1 2.00000 -86.26241 6. CR ( 2) S 1 1.99995 -11.03068 7. CR ( 3) S 1 1.99995 -6.16453 8. CR ( 4) S 1 1.99997 -6.16295 9. CR ( 5) S 1 1.99996 -6.15746 10. CR ( 1) F 2 1.99998 -24.52862 79(v),32(v) 11. CR ( 1) F 3 1.99997 -24.55597 76(v),79(v) 12. CR ( 1) F 4 1.99997 -24.55597 76(v),79(v) 13. CR ( 1) F 5 1.99998 -24.52862 76(v),32(v) 14. LP ( 1) S 1 1.99685 -0.65564 77(g),78(g),36(v),66(v) 15. LP ( 1) F 2 1.99646 -1.06288 79(v),32(v),77(v),78(v) 16. LP ( 2) F 2 1.96794 -0.47578 29(v),79(v),77(v),78(v) 17. LP ( 3) F 2 1.90174 -0.43501 77(v),78(v),28(v),27(v) 18. LP ( 1) F 3 1.99686 -1.15930 31(v),76(v),79(v),78(v) 19. LP ( 2) F 3 1.96647 -0.46609 76(v),79(v),29(v),28(v) 20. LP ( 3) F 3 1.94833 -0.47296 78(v),30(v),77(g),27(v) 76(v),79(v) 21. LP ( 1) F 4 1.99686 -1.15930 31(v),76(v),79(v),77(v) 22. LP ( 2) F 4 1.96647 -0.46609 76(v),79(v),29(v),28(v) 23. LP ( 3) F 4 1.94833 -0.47296 77(v),30(v),78(g),27(v) 76(v),79(v) 24. LP ( 1) F 5 1.99646 -1.06288 76(v),32(v),77(v),78(v) 25. LP ( 2) F 5 1.96794 -0.47578 29(v),76(v),77(v),78(v) 26. LP ( 3) F 5 1.90174 -0.43501 77(v),78(v),28(v),27(v) 27. RY*( 1) S 1 0.03607 0.49523 28. RY*( 2) S 1 0.02111 0.65959 29. RY*( 3) S 1 0.02028 0.66262 30. RY*( 4) S 1 0.01410 0.60996 31. RY*( 5) S 1 0.00802 0.53635 32. RY*( 6) S 1 0.00752 0.38854 33. RY*( 7) S 1 0.00096 0.63776 34. RY*( 8) S 1 0.00048 0.51953 35. RY*( 9) S 1 0.00003 3.88567 36. RY*( 1) F 2 0.00142 1.88201 37. RY*( 2) F 2 0.00027 2.31746 38. RY*( 3) F 2 0.00022 1.42102 39. RY*( 4) F 2 0.00014 1.51474 40. RY*( 5) F 2 0.00008 1.76627 41. RY*( 6) F 2 0.00002 1.87934 42. RY*( 7) F 2 0.00002 1.91641 43. RY*( 8) F 2 0.00001 1.97157 44. RY*( 9) F 2 0.00000 3.73995 45. RY*( 10) F 2 0.00001 1.72983 46. RY*( 1) F 3 0.00193 1.73683 47. RY*( 2) F 3 0.00045 2.27353 48. RY*( 3) F 3 0.00043 1.44883 49. RY*( 4) F 3 0.00023 1.72588 50. RY*( 5) F 3 0.00007 1.78149 51. RY*( 6) F 3 0.00005 1.95950 52. RY*( 7) F 3 0.00002 2.00389 53. RY*( 8) F 3 0.00001 2.89927 54. RY*( 9) F 3 0.00002 1.76170 55. RY*( 10) F 3 0.00000 2.09530 56. RY*( 1) F 4 0.00193 1.73683 57. RY*( 2) F 4 0.00045 2.27353 58. RY*( 3) F 4 0.00043 1.44883 59. RY*( 4) F 4 0.00023 1.72588 60. RY*( 5) F 4 0.00007 1.78149 61. RY*( 6) F 4 0.00005 1.95950 62. RY*( 7) F 4 0.00002 2.00389 63. RY*( 8) F 4 0.00001 2.89927 64. RY*( 9) F 4 0.00002 1.76170 65. RY*( 10) F 4 0.00000 2.09530 66. RY*( 1) F 5 0.00142 1.88201 67. RY*( 2) F 5 0.00027 2.31746 68. RY*( 3) F 5 0.00022 1.42102 69. RY*( 4) F 5 0.00014 1.51474 70. RY*( 5) F 5 0.00008 1.76627 71. RY*( 6) F 5 0.00002 1.87934 72. RY*( 7) F 5 0.00002 1.91641 73. RY*( 8) F 5 0.00001 1.97157 74. RY*( 9) F 5 0.00000 3.73995 75. RY*( 10) F 5 0.00001 1.72983 76. BD*( 1) S 1 - F 2 0.11257 0.35201 79(g),34(g),77(g),78(g) 32(g) 77. BD*( 1) S 1 - F 3 0.15879 0.11997 78(g),27(g),76(g),79(g) 33(g),34(g),31(g) 78. BD*( 1) S 1 - F 4 0.15879 0.11997 77(g),27(g),76(g),79(g) 33(g),34(g),31(g) 79. BD*( 1) S 1 - F 5 0.11257 0.35201 76(g),34(g),77(g),78(g) 32(g) ------------------------------- Total Lewis 51.33794 ( 98.7268%) Valence non-Lewis 0.54271 ( 1.0437%) Rydberg non-Lewis 0.11935 ( 0.2295%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.027786093 2 9 -0.066556038 0.000000000 -0.003903887 3 9 0.000000000 0.073999355 -0.009989160 4 9 0.000000000 -0.073999355 -0.009989160 5 9 0.066556038 0.000000000 -0.003903887 ------------------------------------------------------------------- Cartesian Forces: Max 0.073999355 RMS 0.037249909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072281845 RMS 0.044440778 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.56403 R2 0.00000 0.62086 R3 0.00000 0.00000 0.62086 R4 0.00000 0.00000 0.00000 0.56403 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.02687 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A7 D1 D2 A7 0.02687 D1 0.00000 0.03007 D2 0.00000 0.00000 0.02687 ITU= 0 Eigenvalues --- 0.08550 0.10438 0.13843 0.18727 0.25000 Eigenvalues --- 0.56403 0.56403 0.62086 0.62086 RFO step: Lambda=-7.28781441D-02 EMin= 8.54994265D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.11980979 RMS(Int)= 0.02629133 Iteration 2 RMS(Cart)= 0.03380539 RMS(Int)= 0.00126207 Iteration 3 RMS(Cart)= 0.00062153 RMS(Int)= 0.00108459 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00108459 ClnCor: largest displacement from symmetrization is 3.69D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97606 0.06656 0.00000 0.07949 0.08044 3.05650 R2 2.93027 0.05605 0.00000 0.06146 0.06097 2.99124 R3 2.93027 0.05605 0.00000 0.06146 0.06097 2.99124 R4 2.97606 0.06656 0.00000 0.07949 0.08044 3.05650 A1 1.57080 -0.00183 0.00000 -0.00966 -0.01004 1.56075 A2 1.57080 -0.00291 0.00000 -0.01201 -0.01004 1.56075 A3 1.42974 0.07228 0.00000 0.26019 0.26002 1.68976 A4 1.57080 -0.00328 0.00000 -0.01226 -0.01004 1.56075 A5 1.57080 -0.00270 0.00000 -0.01164 -0.01004 1.56075 A6 3.14159 -0.00511 0.00000 -0.02192 -0.02009 3.12151 A7 3.14159 0.00494 0.00000 0.02077 0.02263 3.16422 D1 1.57080 -0.00144 0.00000 -0.00806 -0.01132 1.55948 D2 -1.42974 -0.07228 0.00000 -0.26019 -0.26013 -1.68987 Item Value Threshold Converged? Maximum Force 0.072282 0.000450 NO RMS Force 0.044441 0.000300 NO Maximum Displacement 0.316277 0.001800 NO RMS Displacement 0.150442 0.001200 NO Predicted change in Energy=-4.009605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.367311 2 9 0 -1.617245 0.000000 0.342841 3 9 0 0.000000 1.183833 -0.683449 4 9 0 0.000000 -1.183833 -0.683449 5 9 0 1.617245 0.000000 0.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.617430 0.000000 3 F 1.582895 2.251713 0.000000 4 F 1.582895 2.251713 2.367666 0.000000 5 F 1.617430 3.234490 2.251713 2.251713 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.372195 2 9 0 0.000000 1.617245 0.347725 3 9 0 1.183833 0.000000 -0.678565 4 9 0 -1.183833 0.000000 -0.678565 5 9 0 0.000000 -1.617245 0.347725 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3357803 4.0142978 3.3111172 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 298.0057660633 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.60D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.454112722 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.027462566 2 9 -0.033955025 0.000000000 -0.009489579 3 9 0.000000000 0.008865434 -0.004241704 4 9 0.000000000 -0.008865434 -0.004241704 5 9 0.033955025 0.000000000 -0.009489579 ------------------------------------------------------------------- Cartesian Forces: Max 0.033955025 RMS 0.015129133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034094704 RMS 0.015261619 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.87D-02 DEPred=-4.01D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 5.0454D-01 1.1891D+00 Trust test= 7.15D-01 RLast= 3.96D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.52009 R2 -0.02285 0.62163 R3 -0.02285 0.00077 0.62163 R4 -0.04394 -0.02285 -0.02285 0.52009 A1 0.00487 0.00476 0.00476 0.00487 0.24985 A2 0.00591 0.00625 0.00625 0.00591 -0.00009 A3 -0.04757 -0.01065 -0.01065 -0.04757 0.00776 A4 0.00685 0.00761 0.00761 0.00685 -0.00005 A5 0.00638 0.00693 0.00693 0.00638 -0.00007 A6 0.00511 0.00686 0.00686 0.00511 0.00017 A7 -0.00733 -0.00998 -0.00998 -0.00733 -0.00028 D1 0.00251 0.00330 0.00330 0.00251 0.00007 D2 -0.03788 -0.06058 -0.06058 -0.03788 -0.00301 A2 A3 A4 A5 A6 A2 0.25001 A3 0.00994 0.21420 A4 0.00010 0.01192 0.25023 A5 0.00005 0.01093 0.00016 0.25011 A6 0.00037 0.01021 0.00055 0.00046 0.02767 A7 -0.00057 -0.01481 -0.00083 -0.00070 -0.00120 D1 0.00016 0.00493 0.00025 0.00021 0.00037 D2 -0.00519 -0.08654 -0.00717 -0.00618 -0.00917 A7 D1 D2 A7 0.02866 D1 -0.00055 0.03024 D2 0.01363 -0.00428 0.12635 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08239 0.10265 0.18717 0.24992 0.25634 Eigenvalues --- 0.46506 0.56403 0.62086 0.64311 RFO step: Lambda=-1.44314449D-02 EMin= 8.23875767D-02 Quartic linear search produced a step of 0.62505. Iteration 1 RMS(Cart)= 0.18541082 RMS(Int)= 0.01704895 Iteration 2 RMS(Cart)= 0.01970670 RMS(Int)= 0.00792927 Iteration 3 RMS(Cart)= 0.00028938 RMS(Int)= 0.00792636 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00792636 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00792636 ClnCor: largest displacement from symmetrization is 2.01D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05650 0.03409 0.05028 0.05716 0.11290 3.16940 R2 2.99124 0.00945 0.03811 -0.00669 0.02712 3.01836 R3 2.99124 0.00945 0.03811 -0.00669 0.02712 3.01836 R4 3.05650 0.03409 0.05028 0.05716 0.11290 3.16940 A1 1.56075 -0.00348 -0.00628 -0.08174 -0.08603 1.47473 A2 1.56075 -0.00602 -0.00628 -0.09143 -0.08603 1.47473 A3 1.68976 0.00403 0.16253 0.00644 0.16042 1.85018 A4 1.56075 -0.00773 -0.00628 -0.09154 -0.08603 1.47473 A5 1.56075 -0.00649 -0.00628 -0.09302 -0.08603 1.47473 A6 3.12151 -0.01121 -0.01255 -0.17328 -0.17205 2.94945 A7 3.16422 0.01403 0.01415 0.20665 0.23387 3.39809 D1 1.55948 -0.00427 -0.00707 -0.09334 -0.11694 1.44255 D2 -1.68987 -0.00419 -0.16260 -0.00853 -0.17265 -1.86252 Item Value Threshold Converged? Maximum Force 0.034095 0.000450 NO RMS Force 0.015262 0.000300 NO Maximum Displacement 0.340233 0.001800 NO RMS Displacement 0.192628 0.001200 NO Predicted change in Energy=-2.734227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.430141 2 9 0 -1.655727 0.000000 0.162797 3 9 0 0.000000 1.275678 -0.531024 4 9 0 0.000000 -1.275678 -0.531024 5 9 0 1.655727 0.000000 0.162797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.677172 0.000000 3 F 1.597245 2.202311 0.000000 4 F 1.597245 2.202311 2.551356 0.000000 5 F 1.677172 3.311454 2.202311 2.202311 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.425253 2 9 0 0.000000 1.655727 0.157909 3 9 0 1.275678 0.000000 -0.535912 4 9 0 -1.275678 0.000000 -0.535912 5 9 0 0.000000 -1.655727 0.157909 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3592975 4.1491751 3.0444523 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.8810003698 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.97D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.456404508 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.026868649 2 9 0.000505093 0.000000000 0.012817549 3 9 0.000000000 0.005069398 0.000616775 4 9 0.000000000 -0.005069398 0.000616775 5 9 -0.000505093 0.000000000 0.012817549 ------------------------------------------------------------------- Cartesian Forces: Max 0.026868649 RMS 0.008575827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022389540 RMS 0.009562057 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.29D-03 DEPred=-2.73D-03 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3750D+00 Trust test= 8.38D-01 RLast= 4.58D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.49433 R2 -0.03814 0.61575 R3 -0.03814 -0.00511 0.61575 R4 -0.06969 -0.03814 -0.03814 0.49433 A1 0.02391 0.01222 0.01222 0.02391 0.24040 A2 0.01538 0.01199 0.01199 0.01538 -0.00723 A3 -0.09566 -0.02515 -0.02515 -0.09566 0.02642 A4 0.00843 0.01191 0.01191 0.00843 -0.00526 A5 0.01159 0.01190 0.01190 0.01159 -0.00618 A6 -0.02958 0.00151 0.00151 -0.02958 0.00748 A7 0.04023 -0.00256 -0.00256 0.04023 -0.01041 D1 -0.00891 0.00186 0.00186 -0.00891 0.00208 D2 0.02506 -0.04090 -0.04090 0.02506 -0.02827 A2 A3 A4 A5 A6 A2 0.24652 A3 0.02813 0.18610 A4 -0.00037 0.02964 0.25366 A5 -0.00180 0.02890 0.00181 0.25015 A6 0.01367 0.01243 0.01871 0.01642 0.05370 A7 -0.01879 -0.01743 -0.02563 -0.02253 -0.03643 D1 0.00455 0.00711 0.00657 0.00565 0.01051 D2 -0.02897 -0.04673 -0.02963 -0.02929 -0.00879 A7 D1 D2 A7 0.07633 D1 -0.01429 0.03413 D2 0.01258 -0.00597 0.07043 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09606 0.10747 0.17333 0.21416 0.24965 Eigenvalues --- 0.44953 0.56403 0.62086 0.64942 RFO step: Lambda=-2.12409597D-03 EMin= 9.60569614D-02 Quartic linear search produced a step of -0.43656. Iteration 1 RMS(Cart)= 0.09900540 RMS(Int)= 0.00553438 Iteration 2 RMS(Cart)= 0.00542215 RMS(Int)= 0.00177710 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00177709 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177709 ClnCor: largest displacement from symmetrization is 6.42D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16940 -0.00254 -0.04929 0.04275 -0.00907 3.16033 R2 3.01836 0.00368 -0.01184 0.01312 0.00080 3.01916 R3 3.01836 0.00368 -0.01184 0.01312 0.00080 3.01916 R4 3.16940 -0.00254 -0.04929 0.04275 -0.00907 3.16033 A1 1.47473 0.00438 0.03756 0.01370 0.05216 1.52689 A2 1.47473 0.00802 0.03756 0.01668 0.05216 1.52689 A3 1.85018 0.00584 -0.07003 0.02519 -0.04436 1.80582 A4 1.47473 0.01133 0.03756 0.01696 0.05216 1.52689 A5 1.47473 0.01030 0.03756 0.02046 0.05216 1.52689 A6 2.94945 0.01571 0.07511 0.03066 0.10432 3.05377 A7 3.39809 -0.02239 -0.10210 -0.04145 -0.14504 3.25305 D1 1.44255 0.00623 0.05105 0.01602 0.07252 1.51507 D2 -1.86252 -0.00312 0.07537 -0.02066 0.05426 -1.80826 Item Value Threshold Converged? Maximum Force 0.022390 0.000450 NO RMS Force 0.009562 0.000300 NO Maximum Displacement 0.189571 0.001800 NO RMS Displacement 0.098746 0.001200 NO Predicted change in Energy=-3.012801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.381645 2 9 0 -1.668167 0.000000 0.263114 3 9 0 0.000000 1.254381 -0.607839 4 9 0 0.000000 -1.254381 -0.607839 5 9 0 1.668167 0.000000 0.263114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.672373 0.000000 3 F 1.597670 2.261595 0.000000 4 F 1.597670 2.261595 2.508761 0.000000 5 F 1.672373 3.336334 2.261595 2.261595 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.383543 2 9 0 0.000000 1.668167 0.265013 3 9 0 1.254381 0.000000 -0.605940 4 9 0 -1.254381 0.000000 -0.605940 5 9 0 0.000000 -1.668167 0.265013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2311450 3.9776315 3.0532127 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.2644075870 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.86D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.459400536 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.004030513 2 9 0.000190116 0.000000000 -0.001790746 3 9 0.000000000 -0.003253875 -0.000224510 4 9 0.000000000 0.003253875 -0.000224510 5 9 -0.000190116 0.000000000 -0.001790746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030513 RMS 0.001712835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003335334 RMS 0.002071981 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.00D-03 DEPred=-3.01D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.4270D+00 6.9156D-01 Trust test= 9.94D-01 RLast= 2.31D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.49308 R2 -0.03250 0.62377 R3 -0.03250 0.00291 0.62377 R4 -0.07095 -0.03250 -0.03250 0.49308 A1 0.01185 0.00594 0.00594 0.01185 0.21778 A2 0.00749 0.00925 0.00925 0.00749 -0.02960 A3 -0.07660 -0.00882 -0.00882 -0.07660 0.03555 A4 0.00475 0.01274 0.01274 0.00475 -0.02699 A5 0.00740 0.01230 0.01230 0.00740 -0.02744 A6 -0.01537 0.01443 0.01443 -0.01537 0.00359 A7 0.01891 -0.02189 -0.02189 0.01891 -0.00598 D1 -0.00491 0.00595 0.00595 -0.00491 -0.00150 D2 0.01958 -0.04793 -0.04793 0.01958 -0.02336 A2 A3 A4 A5 A6 A2 0.22541 A3 0.04166 0.20119 A4 -0.01984 0.04737 0.23681 A5 -0.02094 0.04575 -0.01486 0.23366 A6 0.01387 0.03214 0.02309 0.02033 0.06935 A7 -0.02043 -0.04598 -0.03342 -0.02958 -0.05990 D1 0.00248 0.01514 0.00608 0.00503 0.01581 D2 -0.02701 -0.06040 -0.03064 -0.02995 -0.01957 A7 D1 D2 A7 0.11143 D1 -0.02239 0.03571 D2 0.02872 -0.00942 0.07654 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08189 0.10648 0.17858 0.24954 0.28445 Eigenvalues --- 0.43594 0.56403 0.62086 0.66573 RFO step: Lambda=-8.83241294D-05 EMin= 8.18946937D-02 Quartic linear search produced a step of -0.09606. Iteration 1 RMS(Cart)= 0.00686277 RMS(Int)= 0.00015784 Iteration 2 RMS(Cart)= 0.00003109 RMS(Int)= 0.00015428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015428 ClnCor: largest displacement from symmetrization is 4.51D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16033 -0.00006 0.00087 -0.00465 -0.00363 3.15670 R2 3.01916 -0.00242 -0.00008 -0.00273 -0.00284 3.01632 R3 3.01916 -0.00242 -0.00008 -0.00273 -0.00284 3.01632 R4 3.16033 -0.00006 0.00087 -0.00465 -0.00363 3.15670 A1 1.52689 -0.00068 -0.00501 0.00165 -0.00370 1.52319 A2 1.52689 -0.00122 -0.00501 0.00164 -0.00370 1.52319 A3 1.80582 -0.00334 0.00426 -0.01664 -0.01218 1.79364 A4 1.52689 -0.00168 -0.00501 0.00098 -0.00370 1.52319 A5 1.52689 -0.00159 -0.00501 0.00148 -0.00370 1.52319 A6 3.05377 -0.00235 -0.01002 0.00263 -0.00740 3.04637 A7 3.25305 0.00309 0.01393 -0.00576 0.00791 3.26096 D1 1.51507 -0.00080 -0.00697 0.00305 -0.00396 1.51111 D2 -1.80826 0.00316 -0.00521 0.01682 0.01179 -1.79648 Item Value Threshold Converged? Maximum Force 0.003335 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.013648 0.001800 NO RMS Displacement 0.006845 0.001200 NO Predicted change in Energy=-7.795300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.387889 2 9 0 -1.665589 0.000000 0.260509 3 9 0 0.000000 1.247158 -0.608279 4 9 0 0.000000 -1.247158 -0.608279 5 9 0 1.665589 0.000000 0.260509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.670453 0.000000 3 F 1.596169 2.254858 0.000000 4 F 1.596169 2.254858 2.494317 0.000000 5 F 1.670453 3.331179 2.254858 2.254858 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.388921 2 9 0 0.000000 1.665589 0.261540 3 9 0 1.247158 0.000000 -0.607247 4 9 0 -1.247158 0.000000 -0.607247 5 9 0 0.000000 -1.665589 0.261540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2747039 3.9839986 3.0720136 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8041627209 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.80D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. 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) = -797.459499994 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000867017 2 9 -0.000840255 0.000000000 -0.000372706 3 9 0.000000000 -0.001337433 -0.000060803 4 9 0.000000000 0.001337433 -0.000060803 5 9 0.000840255 0.000000000 -0.000372706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337433 RMS 0.000633848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333701 RMS 0.000771016 Search for a local minimum. Step number 5 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.95D-05 DEPred=-7.80D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 1.4270D+00 6.8240D-02 Trust test= 1.28D+00 RLast= 2.27D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.48371 R2 -0.02273 0.60195 R3 -0.02273 -0.01891 0.60195 R4 -0.08032 -0.02273 -0.02273 0.48371 A1 -0.00282 -0.01158 -0.01158 -0.00282 0.20835 A2 -0.00082 -0.00826 -0.00826 -0.00082 -0.03944 A3 -0.04259 -0.04358 -0.04358 -0.04259 0.01592 A4 0.00243 -0.00538 -0.00538 0.00243 -0.03768 A5 0.00406 -0.00593 -0.00593 0.00406 -0.03834 A6 0.00715 0.01084 0.01084 0.00715 0.00001 A7 -0.01311 -0.01535 -0.01535 -0.01311 0.00035 D1 0.00148 0.00295 0.00295 0.00148 -0.00371 D2 0.00506 -0.02992 -0.02992 0.00506 -0.00978 A2 A3 A4 A5 A6 A2 0.21559 A3 0.01940 0.13067 A4 -0.03026 0.02167 0.22593 A5 -0.03168 0.02040 -0.02613 0.22205 A6 0.01198 0.01751 0.02207 0.01881 0.07549 A7 -0.01606 -0.02300 -0.02997 -0.02555 -0.06657 D1 0.00076 0.00806 0.00453 0.00331 0.01736 D2 -0.01435 -0.02855 -0.01800 -0.01687 -0.02058 A7 D1 D2 A7 0.11831 D1 -0.02380 0.03595 D2 0.02786 -0.00827 0.06425 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07734 0.10458 0.17077 0.24890 0.25579 Eigenvalues --- 0.40225 0.56403 0.59399 0.62086 RFO step: Lambda=-1.66355712D-05 EMin= 7.73406080D-02 Quartic linear search produced a step of 0.36585. Iteration 1 RMS(Cart)= 0.00581701 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 ClnCor: largest displacement from symmetrization is 3.97D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15670 0.00087 -0.00133 0.00199 0.00080 3.15750 R2 3.01632 -0.00101 -0.00104 -0.00091 -0.00185 3.01447 R3 3.01632 -0.00101 -0.00104 -0.00091 -0.00185 3.01447 R4 3.15670 0.00087 -0.00133 0.00199 0.00080 3.15750 A1 1.52319 -0.00013 -0.00135 0.00154 0.00000 1.52319 A2 1.52319 -0.00023 -0.00135 0.00140 0.00000 1.52319 A3 1.79364 -0.00133 -0.00446 -0.00607 -0.01052 1.78312 A4 1.52319 -0.00031 -0.00135 0.00125 0.00000 1.52319 A5 1.52319 -0.00033 -0.00135 0.00114 0.00000 1.52319 A6 3.04637 -0.00043 -0.00271 0.00279 0.00000 3.04637 A7 3.26096 0.00051 0.00289 -0.00399 -0.00128 3.25969 D1 1.51111 -0.00010 -0.00145 0.00228 0.00064 1.51175 D2 -1.79648 0.00130 0.00431 0.00623 0.01055 -1.78593 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.011370 0.001800 NO RMS Displacement 0.005821 0.001200 NO Predicted change in Energy=-1.621968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.389956 2 9 0 -1.666072 0.000000 0.263370 3 9 0 0.000000 1.241141 -0.612139 4 9 0 0.000000 -1.241141 -0.612139 5 9 0 1.666072 0.000000 0.263370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.670874 0.000000 3 F 1.595189 2.254495 0.000000 4 F 1.595189 2.254495 2.482283 0.000000 5 F 1.670874 3.332145 2.254495 2.254495 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390698 2 9 0 0.000000 1.666072 0.264111 3 9 0 1.241141 0.000000 -0.611398 4 9 0 -1.241141 0.000000 -0.611398 5 9 0 0.000000 -1.666072 0.264111 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2966770 3.9730689 3.0815244 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.9316208995 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.77D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. 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) = -797.459520232 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000304681 2 9 -0.000729735 0.000000000 0.000016171 3 9 0.000000000 -0.000434174 0.000136170 4 9 0.000000000 0.000434174 0.000136170 5 9 0.000729735 0.000000000 0.000016171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729735 RMS 0.000323778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726413 RMS 0.000347813 Search for a local minimum. Step number 6 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.02D-05 DEPred=-1.62D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.4270D+00 4.5689D-02 Trust test= 1.25D+00 RLast= 1.52D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.46311 R2 -0.00276 0.58685 R3 -0.00276 -0.03401 0.58685 R4 -0.10092 -0.00276 -0.00276 0.46311 A1 -0.00380 -0.01617 -0.01617 -0.00380 0.20866 A2 -0.00039 -0.01225 -0.01225 -0.00039 -0.03876 A3 -0.00143 -0.06221 -0.06221 -0.00143 0.01199 A4 0.00406 -0.00863 -0.00863 0.00406 -0.03662 A5 0.00554 -0.00831 -0.00831 0.00554 -0.03717 A6 0.01257 0.01203 0.01203 0.01257 0.00154 A7 -0.01979 -0.01732 -0.01732 -0.01979 -0.00187 D1 0.00283 0.00224 0.00224 0.00283 -0.00330 D2 -0.01903 -0.02215 -0.02215 -0.01903 -0.00730 A2 A3 A4 A5 A6 A2 0.21648 A3 0.01818 0.10439 A4 -0.02904 0.02292 0.22752 A5 -0.03004 0.02279 -0.02387 0.22488 A6 0.01279 0.02719 0.02269 0.02074 0.07256 A7 -0.01744 -0.03605 -0.03123 -0.02850 -0.06314 D1 0.00075 0.00965 0.00434 0.00358 0.01563 D2 -0.01389 -0.02526 -0.01928 -0.01942 -0.02772 A7 D1 D2 A7 0.11464 D1 -0.02179 0.03518 D2 0.03661 -0.00882 0.07382 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.06064 0.10367 0.17061 0.24788 0.25700 Eigenvalues --- 0.37345 0.55704 0.56403 0.62086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.97689573D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34472 -0.34472 Iteration 1 RMS(Cart)= 0.00321093 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 ClnCor: largest displacement from symmetrization is 1.55D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15750 0.00073 0.00027 0.00174 0.00206 3.15956 R2 3.01447 -0.00042 -0.00064 -0.00047 -0.00105 3.01342 R3 3.01447 -0.00042 -0.00064 -0.00047 -0.00105 3.01342 R4 3.15750 0.00073 0.00027 0.00174 0.00206 3.15956 A1 1.52319 0.00002 0.00000 0.00078 0.00071 1.52389 A2 1.52319 0.00004 0.00000 0.00071 0.00071 1.52389 A3 1.78312 -0.00025 -0.00362 -0.00080 -0.00442 1.77870 A4 1.52319 0.00006 0.00000 0.00070 0.00071 1.52389 A5 1.52319 0.00004 0.00000 0.00061 0.00071 1.52389 A6 3.04637 0.00008 0.00000 0.00148 0.00142 3.04779 A7 3.25969 -0.00013 -0.00044 -0.00176 -0.00229 3.25740 D1 1.51175 0.00005 0.00022 0.00100 0.00114 1.51289 D2 -1.78593 0.00026 0.00364 0.00088 0.00451 -1.78142 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.005003 0.001800 NO RMS Displacement 0.003217 0.001200 NO Predicted change in Energy=-3.340681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390057 2 9 0 -1.667328 0.000000 0.265610 3 9 0 0.000000 1.238494 -0.614427 4 9 0 0.000000 -1.238494 -0.614427 5 9 0 1.667328 0.000000 0.265610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.671966 0.000000 3 F 1.594633 2.255729 0.000000 4 F 1.594633 2.255729 2.476988 0.000000 5 F 1.671966 3.334656 2.255729 2.255729 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390784 2 9 0 0.000000 1.667328 0.266337 3 9 0 1.238494 0.000000 -0.613700 4 9 0 -1.238494 0.000000 -0.613700 5 9 0 0.000000 -1.667328 0.266337 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3041599 3.9633103 3.0832241 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8909669703 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. 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) = -797.459524181 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000395776 2 9 -0.000247737 0.000000000 0.000020661 3 9 0.000000000 -0.000143297 0.000177227 4 9 0.000000000 0.000143297 0.000177227 5 9 0.000247737 0.000000000 0.000020661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395776 RMS 0.000160026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245512 RMS 0.000136022 Search for a local minimum. Step number 7 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.95D-06 DEPred=-3.34D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-03 DXNew= 1.4270D+00 2.3452D-02 Trust test= 1.18D+00 RLast= 7.82D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.41910 R2 0.01420 0.57028 R3 0.01420 -0.05059 0.57028 R4 -0.14493 0.01420 0.01420 0.41910 A1 -0.00279 -0.01523 -0.01523 -0.00279 0.20896 A2 -0.00246 -0.01141 -0.01141 -0.00246 -0.03833 A3 0.00220 -0.06676 -0.06676 0.00220 0.01257 A4 -0.00108 -0.00693 -0.00693 -0.00108 -0.03605 A5 -0.00010 -0.00665 -0.00665 -0.00010 -0.03674 A6 0.00052 0.01192 0.01192 0.00052 0.00216 A7 -0.00302 -0.02015 -0.02015 -0.00302 -0.00293 D1 -0.00033 0.00306 0.00306 -0.00033 -0.00289 D2 -0.01058 -0.01023 -0.01023 -0.01058 -0.00722 A2 A3 A4 A5 A6 A2 0.21666 A3 0.01917 0.11697 A4 -0.02900 0.02485 0.22717 A5 -0.03023 0.02548 -0.02451 0.22407 A6 0.01200 0.02876 0.02077 0.01846 0.06718 A7 -0.01670 -0.03941 -0.02908 -0.02579 -0.05642 D1 0.00084 0.00984 0.00419 0.00319 0.01454 D2 -0.01246 -0.03419 -0.01726 -0.01829 -0.02214 A7 D1 D2 A7 0.10639 D1 -0.02059 0.03516 D2 0.02999 -0.00656 0.07566 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.06645 0.10325 0.17147 0.24727 0.25576 Eigenvalues --- 0.27738 0.53093 0.56403 0.62086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.16694357D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41213 -0.54733 0.13521 Iteration 1 RMS(Cart)= 0.00045056 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.56D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15956 0.00025 0.00074 0.00026 0.00099 3.16055 R2 3.01342 -0.00022 -0.00018 -0.00037 -0.00055 3.01287 R3 3.01342 -0.00022 -0.00018 -0.00037 -0.00055 3.01287 R4 3.15956 0.00025 0.00074 0.00026 0.00099 3.16055 A1 1.52389 0.00002 0.00029 -0.00016 0.00014 1.52403 A2 1.52389 0.00003 0.00029 -0.00015 0.00014 1.52403 A3 1.77870 0.00007 -0.00040 0.00052 0.00013 1.77883 A4 1.52389 0.00004 0.00029 -0.00015 0.00014 1.52403 A5 1.52389 0.00003 0.00029 -0.00014 0.00014 1.52403 A6 3.04779 0.00005 0.00058 -0.00031 0.00028 3.04807 A7 3.25740 -0.00007 -0.00077 0.00043 -0.00033 3.25707 D1 1.51289 0.00002 0.00038 -0.00023 0.00017 1.51306 D2 -1.78142 -0.00007 0.00043 -0.00054 -0.00011 -1.78153 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-3.661620D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.672 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.5946 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.5946 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.672 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 87.3127 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.3127 -DE/DX = 0.0 ! ! A3 A(3,1,4) 101.9122 -DE/DX = 0.0001 ! ! A4 A(3,1,5) 87.3127 -DE/DX = 0.0 ! ! A5 A(4,1,5) 87.3127 -DE/DX = 0.0 ! ! A6 L(2,1,5,3,-1) 174.6253 -DE/DX = 0.0001 ! ! A7 L(2,1,5,3,-2) 186.6353 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 86.6823 -DE/DX = 0.0 ! ! D2 D(3,1,5,4) -102.0679 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390057 2 9 0 -1.667328 0.000000 0.265610 3 9 0 0.000000 1.238494 -0.614427 4 9 0 0.000000 -1.238494 -0.614427 5 9 0 1.667328 0.000000 0.265610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.671966 0.000000 3 F 1.594633 2.255729 0.000000 4 F 1.594633 2.255729 2.476988 0.000000 5 F 1.671966 3.334656 2.255729 2.255729 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390784 2 9 0 0.000000 1.667328 0.266337 3 9 0 1.238494 0.000000 -0.613700 4 9 0 -1.238494 0.000000 -0.613700 5 9 0 0.000000 -1.667328 0.266337 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3041599 3.9633103 3.0832241 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19355 -24.77385 -24.77385 -24.70228 -24.70228 Alpha occ. eigenvalues -- -8.21381 -6.17943 -6.17803 -6.17178 -1.32203 Alpha occ. eigenvalues -- -1.26018 -1.19469 -1.17984 -0.78958 -0.61578 Alpha occ. eigenvalues -- -0.59433 -0.57934 -0.50822 -0.49103 -0.47595 Alpha occ. eigenvalues -- -0.47335 -0.42584 -0.41723 -0.40584 -0.39779 Alpha occ. eigenvalues -- -0.34285 Alpha virt. eigenvalues -- -0.07952 -0.00768 0.05897 0.25354 0.29946 Alpha virt. eigenvalues -- 0.30266 0.30591 0.54175 0.56908 0.57818 Alpha virt. eigenvalues -- 0.80833 0.84342 1.07963 1.09457 1.10545 Alpha virt. eigenvalues -- 1.12448 1.12703 1.18001 1.18737 1.19754 Alpha virt. eigenvalues -- 1.29223 1.30478 1.34391 1.41910 1.44844 Alpha virt. eigenvalues -- 1.45630 1.72997 1.73316 1.73724 1.74135 Alpha virt. eigenvalues -- 1.76618 1.79795 1.80387 1.83020 1.84559 Alpha virt. eigenvalues -- 1.85310 1.96447 1.97141 1.98585 1.99020 Alpha virt. eigenvalues -- 1.99635 2.03730 2.04343 2.14831 2.38046 Alpha virt. eigenvalues -- 2.42490 2.72739 2.80324 3.77414 3.89111 Alpha virt. eigenvalues -- 4.08429 4.37853 4.90048 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -89.19355 -24.77385 -24.77385 -24.70228 -24.70228 1 1 S 1S 0.99613 0.00001 0.00000 0.00000 0.00000 2 2S 0.01486 0.00004 0.00000 0.00002 0.00000 3 2PX 0.00000 0.00000 -0.00016 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00014 5 2PZ -0.00016 0.00010 0.00000 0.00001 0.00000 6 3S -0.02391 -0.00020 0.00000 -0.00079 0.00000 7 3PX 0.00000 0.00000 0.00059 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00026 9 3PZ 0.00014 -0.00035 0.00000 -0.00005 0.00000 10 4S 0.00194 -0.00243 0.00000 -0.00111 0.00000 11 4PX 0.00000 0.00000 -0.00055 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00164 13 4PZ 0.00032 0.00119 0.00000 0.00031 0.00000 14 5XX 0.00854 0.00069 0.00000 0.00025 0.00000 15 5YY 0.00850 0.00015 0.00000 0.00114 0.00000 16 5ZZ 0.00854 0.00056 0.00000 0.00026 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00056 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 20 2 F 1S 0.00000 -0.00004 0.00000 0.70217 0.70205 21 2S 0.00004 -0.00024 0.00000 0.01392 0.01324 22 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 23 2PY -0.00001 0.00001 0.00000 -0.00038 -0.00031 24 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 25 3S 0.00016 0.00110 0.00000 0.01060 0.01277 26 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 27 3PY -0.00021 -0.00012 0.00000 0.00014 -0.00022 28 3PZ -0.00003 0.00001 0.00000 -0.00007 0.00005 29 4XX 0.00004 -0.00025 0.00000 -0.00563 -0.00615 30 4YY -0.00010 -0.00024 0.00000 -0.00586 -0.00619 31 4ZZ 0.00005 -0.00020 0.00000 -0.00563 -0.00615 32 4XY 0.00000 0.00000 0.00013 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 34 4YZ 0.00002 -0.00008 0.00000 0.00004 -0.00001 35 3 F 1S -0.00002 0.70207 0.70214 -0.00005 0.00000 36 2S -0.00010 0.01339 0.01382 -0.00012 0.00000 37 2PX 0.00003 -0.00036 -0.00036 0.00001 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 39 2PZ -0.00001 0.00031 0.00030 0.00000 0.00000 40 3S 0.00066 0.01250 0.01081 0.00066 0.00000 41 3PX -0.00025 -0.00008 0.00017 -0.00005 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 43 3PZ 0.00013 -0.00007 -0.00017 0.00000 0.00000 44 4XX -0.00015 -0.00617 -0.00582 -0.00012 0.00000 45 4YY -0.00006 -0.00600 -0.00574 -0.00024 0.00000 46 4ZZ -0.00014 -0.00610 -0.00584 -0.00010 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00012 48 4XZ 0.00012 0.00011 0.00016 0.00005 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 50 4 F 1S -0.00002 0.70207 -0.70214 -0.00005 0.00000 51 2S -0.00010 0.01339 -0.01382 -0.00012 0.00000 52 2PX -0.00003 0.00036 -0.00036 -0.00001 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 54 2PZ -0.00001 0.00031 -0.00030 0.00000 0.00000 55 3S 0.00066 0.01250 -0.01081 0.00066 0.00000 56 3PX 0.00025 0.00008 0.00017 0.00005 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 58 3PZ 0.00013 -0.00007 0.00017 0.00000 0.00000 59 4XX -0.00015 -0.00617 0.00582 -0.00012 0.00000 60 4YY -0.00006 -0.00600 0.00574 -0.00024 0.00000 61 4ZZ -0.00014 -0.00610 0.00584 -0.00010 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 63 4XZ -0.00012 -0.00011 0.00016 -0.00005 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 65 5 F 1S 0.00000 -0.00004 0.00000 0.70217 -0.70205 66 2S 0.00004 -0.00024 0.00000 0.01392 -0.01324 67 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 68 2PY 0.00001 -0.00001 0.00000 0.00038 -0.00031 69 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 70 3S 0.00016 0.00110 0.00000 0.01060 -0.01277 71 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 72 3PY 0.00021 0.00012 0.00000 -0.00014 -0.00022 73 3PZ -0.00003 0.00001 0.00000 -0.00007 -0.00005 74 4XX 0.00004 -0.00025 0.00000 -0.00563 0.00615 75 4YY -0.00010 -0.00024 0.00000 -0.00586 0.00619 76 4ZZ 0.00005 -0.00020 0.00000 -0.00563 0.00615 77 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 79 4YZ -0.00002 0.00008 0.00000 -0.00004 -0.00001 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -8.21381 -6.17943 -6.17803 -6.17178 -1.32203 1 1 S 1S -0.27997 0.00000 0.00000 -0.00566 0.03193 2 2S 1.02288 0.00000 0.00000 0.02153 -0.14261 3 2PX 0.00000 0.99102 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.99099 0.00000 0.00000 5 2PZ -0.01921 0.00000 0.00000 0.99130 0.04733 6 3S 0.06801 0.00000 0.00000 -0.00064 0.28286 7 3PX 0.00000 0.03126 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03124 0.00000 0.00000 9 3PZ -0.00357 0.00000 0.00000 0.02912 -0.09509 10 4S -0.00893 0.00000 0.00000 -0.00745 0.00583 11 4PX 0.00000 -0.00593 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00425 0.00000 0.00000 13 4PZ -0.00067 0.00000 0.00000 -0.00333 0.01372 14 5XX -0.01373 0.00000 0.00000 0.00025 0.00598 15 5YY -0.01323 0.00000 0.00000 0.00213 -0.00992 16 5ZZ -0.01461 0.00000 0.00000 -0.00214 -0.00377 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00439 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00218 0.00000 0.00000 20 2 F 1S -0.00001 0.00000 0.00010 -0.00013 -0.05399 21 2S 0.00031 0.00000 0.00139 -0.00074 0.11966 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00016 0.00000 -0.00036 -0.00001 -0.03426 24 2PZ 0.00001 0.00000 0.00003 0.00007 -0.00300 25 3S -0.00104 0.00000 -0.00455 0.00308 0.10727 26 3PX 0.00000 -0.00023 0.00000 0.00000 0.00000 27 3PY 0.00216 0.00000 0.00401 -0.00048 -0.01771 28 3PZ -0.00004 0.00000 -0.00030 -0.00050 -0.00199 29 4XX 0.00026 0.00000 0.00100 -0.00048 0.00271 30 4YY -0.00086 0.00000 -0.00064 -0.00057 0.00986 31 4ZZ 0.00024 0.00000 0.00098 -0.00049 0.00250 32 4XY 0.00000 0.00073 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00013 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00004 0.00074 -0.00034 35 3 F 1S 0.00008 -0.00005 0.00000 -0.00033 -0.13318 36 2S 0.00089 0.00089 0.00000 -0.00260 0.29628 37 2PX -0.00023 -0.00024 0.00000 0.00041 -0.05699 38 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 39 2PZ 0.00015 0.00023 0.00000 -0.00010 0.04183 40 3S -0.00333 -0.00292 0.00000 0.00915 0.27533 41 3PX 0.00227 0.00286 0.00000 -0.00339 -0.03385 42 3PY 0.00000 0.00000 -0.00067 0.00000 0.00000 43 3PZ -0.00158 -0.00272 0.00000 0.00153 0.02403 44 4XX 0.00000 -0.00009 0.00000 -0.00052 0.01636 45 4YY 0.00069 0.00056 0.00000 -0.00181 0.00298 46 4ZZ 0.00036 -0.00052 0.00000 -0.00214 0.01149 47 4XY 0.00000 0.00000 0.00076 0.00000 0.00000 48 4XZ 0.00045 0.00107 0.00000 -0.00022 -0.01107 49 4YZ 0.00000 0.00000 -0.00060 0.00000 0.00000 50 4 F 1S 0.00008 0.00005 0.00000 -0.00033 -0.13318 51 2S 0.00089 -0.00089 0.00000 -0.00260 0.29628 52 2PX 0.00023 -0.00024 0.00000 -0.00041 0.05699 53 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 54 2PZ 0.00015 -0.00023 0.00000 -0.00010 0.04183 55 3S -0.00333 0.00292 0.00000 0.00915 0.27533 56 3PX -0.00227 0.00286 0.00000 0.00339 0.03385 57 3PY 0.00000 0.00000 -0.00067 0.00000 0.00000 58 3PZ -0.00158 0.00272 0.00000 0.00153 0.02403 59 4XX 0.00000 0.00009 0.00000 -0.00052 0.01636 60 4YY 0.00069 -0.00056 0.00000 -0.00181 0.00298 61 4ZZ 0.00036 0.00052 0.00000 -0.00214 0.01149 62 4XY 0.00000 0.00000 -0.00076 0.00000 0.00000 63 4XZ -0.00045 0.00107 0.00000 0.00022 0.01107 64 4YZ 0.00000 0.00000 -0.00060 0.00000 0.00000 65 5 F 1S -0.00001 0.00000 -0.00010 -0.00013 -0.05399 66 2S 0.00031 0.00000 -0.00139 -0.00074 0.11966 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00016 0.00000 -0.00036 0.00001 0.03426 69 2PZ 0.00001 0.00000 -0.00003 0.00007 -0.00300 70 3S -0.00104 0.00000 0.00455 0.00308 0.10727 71 3PX 0.00000 -0.00023 0.00000 0.00000 0.00000 72 3PY -0.00216 0.00000 0.00401 0.00048 0.01771 73 3PZ -0.00004 0.00000 0.00030 -0.00050 -0.00199 74 4XX 0.00026 0.00000 -0.00100 -0.00048 0.00271 75 4YY -0.00086 0.00000 0.00064 -0.00057 0.00986 76 4ZZ 0.00024 0.00000 -0.00098 -0.00049 0.00250 77 4XY 0.00000 -0.00073 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00013 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00004 -0.00074 0.00034 11 12 13 14 15 (B1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -1.26018 -1.19469 -1.17984 -0.78958 -0.61578 1 1 S 1S 0.00000 0.00000 0.01070 0.06580 0.00000 2 2S 0.00000 0.00000 -0.04769 -0.28581 0.00000 3 2PX -0.06530 0.00000 0.00000 0.00000 -0.16410 4 2PY 0.00000 -0.07054 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.01823 0.01738 0.00000 6 3S 0.00000 0.00000 0.09701 0.71056 0.00000 7 3PX 0.13152 0.00000 0.00000 0.00000 0.42441 8 3PY 0.00000 0.14552 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.03467 -0.04943 0.00000 10 4S 0.00000 0.00000 0.01634 0.07645 0.00000 11 4PX -0.00610 0.00000 0.00000 0.00000 0.03828 12 4PY 0.00000 -0.00125 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00112 0.04100 0.00000 14 5XX 0.00000 0.00000 -0.02767 -0.00534 0.00000 15 5YY 0.00000 0.00000 0.05107 -0.01871 0.00000 16 5ZZ 0.00000 0.00000 -0.02283 -0.01020 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.04806 0.00000 0.00000 0.00000 -0.06688 19 5YZ 0.00000 -0.01109 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.15990 -0.14723 0.06034 0.00000 21 2S 0.00000 0.35362 0.32645 -0.12985 0.00000 22 2PX 0.00861 0.00000 0.00000 0.00000 0.08539 23 2PY 0.00000 -0.05326 -0.04437 -0.11866 0.00000 24 2PZ 0.00000 0.00257 0.00603 0.00932 0.00000 25 3S 0.00000 0.34679 0.32424 -0.18282 0.00000 26 3PX 0.00384 0.00000 0.00000 0.00000 0.05292 27 3PY 0.00000 -0.03542 -0.03176 -0.06394 0.00000 28 3PZ 0.00000 0.00131 0.00326 0.00316 0.00000 29 4XX 0.00000 0.00423 0.00382 -0.00014 0.00000 30 4YY 0.00000 0.02148 0.01687 0.01033 0.00000 31 4ZZ 0.00000 0.00377 0.00347 0.00044 0.00000 32 4XY 0.00001 0.00000 0.00000 0.00000 -0.00546 33 4XZ -0.00062 0.00000 0.00000 0.00000 0.00093 34 4YZ 0.00000 -0.00067 -0.00039 -0.00099 0.00000 35 3 F 1S -0.16119 0.00000 0.07552 0.06733 0.04901 36 2S 0.36500 0.00000 -0.16911 -0.15613 -0.09627 37 2PX -0.04613 0.00000 0.01090 -0.14513 -0.22759 38 2PY 0.00000 0.01549 0.00000 0.00000 0.00000 39 2PZ 0.04195 0.00000 -0.00695 0.11607 0.29160 40 3S 0.33632 0.00000 -0.17277 -0.18898 -0.19115 41 3PX -0.02678 0.00000 0.01126 -0.08273 -0.12919 42 3PY 0.00000 0.00809 0.00000 0.00000 0.00000 43 3PZ 0.02388 0.00000 -0.00776 0.06184 0.17328 44 4XX 0.01673 0.00000 -0.00643 0.00516 0.00955 45 4YY 0.00590 0.00000 0.00021 -0.00595 0.00282 46 4ZZ 0.01313 0.00000 -0.00451 0.00121 0.01493 47 4XY 0.00000 -0.00077 0.00000 0.00000 0.00000 48 4XZ -0.00952 0.00000 0.00358 -0.00872 -0.01295 49 4YZ 0.00000 0.00045 0.00000 0.00000 0.00000 50 4 F 1S 0.16119 0.00000 0.07552 0.06733 -0.04901 51 2S -0.36500 0.00000 -0.16911 -0.15613 0.09627 52 2PX -0.04613 0.00000 -0.01090 0.14513 -0.22759 53 2PY 0.00000 0.01549 0.00000 0.00000 0.00000 54 2PZ -0.04195 0.00000 -0.00695 0.11607 -0.29160 55 3S -0.33632 0.00000 -0.17277 -0.18898 0.19115 56 3PX -0.02678 0.00000 -0.01126 0.08273 -0.12919 57 3PY 0.00000 0.00809 0.00000 0.00000 0.00000 58 3PZ -0.02388 0.00000 -0.00776 0.06184 -0.17328 59 4XX -0.01673 0.00000 -0.00643 0.00516 -0.00955 60 4YY -0.00590 0.00000 0.00021 -0.00595 -0.00282 61 4ZZ -0.01313 0.00000 -0.00451 0.00121 -0.01493 62 4XY 0.00000 0.00077 0.00000 0.00000 0.00000 63 4XZ -0.00952 0.00000 -0.00358 0.00872 -0.01295 64 4YZ 0.00000 0.00045 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.15990 -0.14723 0.06034 0.00000 66 2S 0.00000 -0.35362 0.32645 -0.12985 0.00000 67 2PX 0.00861 0.00000 0.00000 0.00000 0.08539 68 2PY 0.00000 -0.05326 0.04437 0.11866 0.00000 69 2PZ 0.00000 -0.00257 0.00603 0.00932 0.00000 70 3S 0.00000 -0.34679 0.32424 -0.18282 0.00000 71 3PX 0.00384 0.00000 0.00000 0.00000 0.05292 72 3PY 0.00000 -0.03542 0.03176 0.06394 0.00000 73 3PZ 0.00000 -0.00131 0.00326 0.00316 0.00000 74 4XX 0.00000 -0.00423 0.00382 -0.00014 0.00000 75 4YY 0.00000 -0.02148 0.01687 0.01033 0.00000 76 4ZZ 0.00000 -0.00377 0.00347 0.00044 0.00000 77 4XY -0.00001 0.00000 0.00000 0.00000 0.00546 78 4XZ -0.00062 0.00000 0.00000 0.00000 0.00093 79 4YZ 0.00000 -0.00067 0.00039 0.00099 0.00000 16 17 18 19 20 (B2)--O (A1)--O (A2)--O (A1)--O (B2)--O Eigenvalues -- -0.59433 -0.57934 -0.50822 -0.49103 -0.47595 1 1 S 1S 0.00000 0.01789 0.00000 -0.00888 0.00000 2 2S 0.00000 -0.08077 0.00000 0.04187 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.16388 0.00000 0.00000 0.00000 0.06256 5 2PZ 0.00000 -0.16192 0.00000 0.04359 0.00000 6 3S 0.00000 0.19411 0.00000 -0.08950 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.42856 0.00000 0.00000 0.00000 -0.16773 9 3PZ 0.00000 0.42094 0.00000 -0.11267 0.00000 10 4S 0.00000 0.09881 0.00000 -0.09767 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.02128 0.00000 0.00000 0.00000 0.01962 13 4PZ 0.00000 0.09962 0.00000 0.03893 0.00000 14 5XX 0.00000 0.01264 0.00000 0.09957 0.00000 15 5YY 0.00000 0.03515 0.00000 -0.07798 0.00000 16 5ZZ 0.00000 -0.06740 0.00000 -0.01975 0.00000 17 5XY 0.00000 0.00000 0.08657 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ -0.04349 0.00000 0.00000 0.00000 -0.06295 20 2 F 1S 0.05174 0.01464 0.00000 -0.01620 -0.00905 21 2S -0.11421 -0.02929 0.00000 0.02237 0.00852 22 2PX 0.00000 0.00000 0.20616 0.00000 0.00000 23 2PY -0.29929 -0.08302 0.00000 0.20168 0.18577 24 2PZ -0.01263 0.13142 0.00000 -0.04815 -0.24276 25 3S -0.17251 -0.05583 0.00000 0.07971 0.04831 26 3PX 0.00000 0.00000 0.16469 0.00000 0.00000 27 3PY -0.18263 -0.05117 0.00000 0.12980 0.12461 28 3PZ -0.01720 0.08411 0.00000 -0.03345 -0.18701 29 4XX -0.00106 0.00243 0.00000 -0.00148 -0.00084 30 4YY 0.01619 0.00489 0.00000 -0.01431 -0.01929 31 4ZZ -0.00213 -0.00031 0.00000 -0.00696 -0.00357 32 4XY 0.00000 0.00000 -0.01524 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00246 0.00000 0.00000 34 4YZ 0.00245 -0.00869 0.00000 0.00234 0.01516 35 3 F 1S 0.00000 -0.02220 0.00000 0.00477 0.00000 36 2S 0.00000 0.04061 0.00000 -0.01652 0.00000 37 2PX 0.00000 0.30997 0.00000 0.03344 0.00000 38 2PY 0.20538 0.00000 0.39584 0.00000 0.33399 39 2PZ 0.00000 0.06190 0.00000 0.40765 0.00000 40 3S 0.00000 0.09698 0.00000 0.01363 0.00000 41 3PX 0.00000 0.20052 0.00000 0.02757 0.00000 42 3PY 0.13679 0.00000 0.28572 0.00000 0.24117 43 3PZ 0.00000 0.05474 0.00000 0.28982 0.00000 44 4XX 0.00000 -0.02379 0.00000 -0.01116 0.00000 45 4YY 0.00000 -0.00221 0.00000 -0.00558 0.00000 46 4ZZ 0.00000 0.00725 0.00000 0.01453 0.00000 47 4XY -0.01124 0.00000 -0.01583 0.00000 -0.01417 48 4XZ 0.00000 0.00266 0.00000 -0.01266 0.00000 49 4YZ 0.00803 0.00000 0.01577 0.00000 0.00752 50 4 F 1S 0.00000 -0.02220 0.00000 0.00477 0.00000 51 2S 0.00000 0.04061 0.00000 -0.01652 0.00000 52 2PX 0.00000 -0.30997 0.00000 -0.03344 0.00000 53 2PY 0.20538 0.00000 -0.39584 0.00000 0.33399 54 2PZ 0.00000 0.06190 0.00000 0.40765 0.00000 55 3S 0.00000 0.09698 0.00000 0.01363 0.00000 56 3PX 0.00000 -0.20052 0.00000 -0.02757 0.00000 57 3PY 0.13679 0.00000 -0.28572 0.00000 0.24117 58 3PZ 0.00000 0.05474 0.00000 0.28982 0.00000 59 4XX 0.00000 -0.02379 0.00000 -0.01116 0.00000 60 4YY 0.00000 -0.00221 0.00000 -0.00558 0.00000 61 4ZZ 0.00000 0.00725 0.00000 0.01453 0.00000 62 4XY 0.01124 0.00000 -0.01583 0.00000 0.01417 63 4XZ 0.00000 -0.00266 0.00000 0.01266 0.00000 64 4YZ 0.00803 0.00000 -0.01577 0.00000 0.00752 65 5 F 1S -0.05174 0.01464 0.00000 -0.01620 0.00905 66 2S 0.11421 -0.02929 0.00000 0.02237 -0.00852 67 2PX 0.00000 0.00000 -0.20616 0.00000 0.00000 68 2PY -0.29929 0.08302 0.00000 -0.20168 0.18577 69 2PZ 0.01263 0.13142 0.00000 -0.04815 0.24276 70 3S 0.17251 -0.05583 0.00000 0.07971 -0.04831 71 3PX 0.00000 0.00000 -0.16469 0.00000 0.00000 72 3PY -0.18263 0.05117 0.00000 -0.12980 0.12461 73 3PZ 0.01720 0.08411 0.00000 -0.03345 0.18701 74 4XX 0.00106 0.00243 0.00000 -0.00148 0.00084 75 4YY -0.01619 0.00489 0.00000 -0.01431 0.01929 76 4ZZ 0.00213 -0.00031 0.00000 -0.00696 0.00357 77 4XY 0.00000 0.00000 -0.01524 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00246 0.00000 0.00000 79 4YZ 0.00245 0.00869 0.00000 -0.00234 0.01516 21 22 23 24 25 (B1)--O (A1)--O (B1)--O (B2)--O (A2)--O Eigenvalues -- -0.47335 -0.42584 -0.41723 -0.40584 -0.39779 1 1 S 1S 0.00000 0.00663 0.00000 0.00000 0.00000 2 2S 0.00000 -0.03200 0.00000 0.00000 0.00000 3 2PX -0.00874 0.00000 -0.00972 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.01176 0.00000 5 2PZ 0.00000 -0.04304 0.00000 0.00000 0.00000 6 3S 0.00000 0.07257 0.00000 0.00000 0.00000 7 3PX 0.02131 0.00000 0.02510 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03818 0.00000 9 3PZ 0.00000 0.11639 0.00000 0.00000 0.00000 10 4S 0.00000 0.06127 0.00000 0.00000 0.00000 11 4PX 0.11618 0.00000 0.10988 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.12396 0.00000 13 4PZ 0.00000 0.10337 0.00000 0.00000 0.00000 14 5XX 0.00000 0.01698 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.07451 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.04064 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.03348 18 5XZ 0.05262 0.00000 0.02828 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.04221 0.00000 20 2 F 1S 0.00000 -0.00554 0.00000 0.00500 0.00000 21 2S 0.00000 0.00591 0.00000 0.00800 0.00000 22 2PX 0.05404 0.00000 0.44120 0.00000 0.41520 23 2PY 0.00000 0.24359 0.00000 0.13365 0.00000 24 2PZ 0.00000 0.34912 0.00000 0.38973 0.00000 25 3S 0.00000 0.01861 0.00000 -0.07740 0.00000 26 3PX 0.02901 0.00000 0.30967 0.00000 0.29687 27 3PY 0.00000 0.17335 0.00000 0.10942 0.00000 28 3PZ 0.00000 0.24335 0.00000 0.27837 0.00000 29 4XX 0.00000 -0.00144 0.00000 0.01162 0.00000 30 4YY 0.00000 -0.01441 0.00000 -0.00247 0.00000 31 4ZZ 0.00000 0.00204 0.00000 0.01163 0.00000 32 4XY -0.00138 0.00000 -0.01647 0.00000 -0.01439 33 4XZ 0.00193 0.00000 0.00161 0.00000 0.00370 34 4YZ 0.00000 -0.01350 0.00000 -0.01397 0.00000 35 3 F 1S 0.00103 -0.00403 0.00641 0.00000 0.00000 36 2S 0.00464 0.01224 -0.01886 0.00000 0.00000 37 2PX 0.39781 -0.17157 0.02736 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.25752 -0.26433 39 2PZ 0.25751 -0.05400 -0.16474 0.00000 0.00000 40 3S -0.04167 0.02196 -0.03770 0.00000 0.00000 41 3PX 0.27292 -0.12876 0.01943 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.15121 -0.16729 43 3PZ 0.16986 -0.04330 -0.12105 0.00000 0.00000 44 4XX -0.01645 0.01161 -0.00439 0.00000 0.00000 45 4YY 0.00404 -0.00604 0.00556 0.00000 0.00000 46 4ZZ 0.01851 -0.00027 -0.00926 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00086 0.00544 48 4XZ 0.00302 -0.00199 0.00581 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00499 -0.00225 50 4 F 1S -0.00103 -0.00403 -0.00641 0.00000 0.00000 51 2S -0.00464 0.01224 0.01886 0.00000 0.00000 52 2PX 0.39781 0.17157 0.02736 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.25752 0.26433 54 2PZ -0.25751 -0.05400 0.16474 0.00000 0.00000 55 3S 0.04167 0.02196 0.03770 0.00000 0.00000 56 3PX 0.27292 0.12876 0.01943 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.15121 0.16729 58 3PZ -0.16986 -0.04330 0.12105 0.00000 0.00000 59 4XX 0.01645 0.01161 0.00439 0.00000 0.00000 60 4YY -0.00404 -0.00604 -0.00556 0.00000 0.00000 61 4ZZ -0.01851 -0.00027 0.00926 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00086 0.00544 63 4XZ 0.00302 0.00199 0.00581 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00499 0.00225 65 5 F 1S 0.00000 -0.00554 0.00000 -0.00500 0.00000 66 2S 0.00000 0.00591 0.00000 -0.00800 0.00000 67 2PX 0.05404 0.00000 0.44120 0.00000 -0.41520 68 2PY 0.00000 -0.24359 0.00000 0.13365 0.00000 69 2PZ 0.00000 0.34912 0.00000 -0.38973 0.00000 70 3S 0.00000 0.01861 0.00000 0.07740 0.00000 71 3PX 0.02901 0.00000 0.30967 0.00000 -0.29687 72 3PY 0.00000 -0.17335 0.00000 0.10942 0.00000 73 3PZ 0.00000 0.24335 0.00000 -0.27837 0.00000 74 4XX 0.00000 -0.00144 0.00000 -0.01162 0.00000 75 4YY 0.00000 -0.01441 0.00000 0.00247 0.00000 76 4ZZ 0.00000 0.00204 0.00000 -0.01163 0.00000 77 4XY 0.00138 0.00000 0.01647 0.00000 -0.01439 78 4XZ 0.00193 0.00000 0.00161 0.00000 -0.00370 79 4YZ 0.00000 0.01350 0.00000 -0.01397 0.00000 26 27 28 29 30 (A1)--O (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- -0.34285 -0.07952 -0.00768 0.05897 0.25354 1 1 S 1S 0.03358 0.00000 0.05102 0.00000 -0.04724 2 2S -0.15993 0.00000 -0.19105 0.00000 -0.00986 3 2PX 0.00000 -0.24502 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.27682 0.00000 5 2PZ -0.13185 0.00000 0.21187 0.00000 0.16837 6 3S 0.36421 0.00000 0.75994 0.00000 -1.33388 7 3PX 0.00000 0.74050 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.87196 0.00000 9 3PZ 0.36774 0.00000 -0.66938 0.00000 -0.66371 10 4S 0.37397 0.00000 0.09601 0.00000 2.25948 11 4PX 0.00000 0.60095 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.71225 0.00000 13 4PZ 0.05218 0.00000 -0.42510 0.00000 0.22279 14 5XX 0.01342 0.00000 -0.04901 0.00000 -0.08559 15 5YY -0.09872 0.00000 0.00353 0.00000 -0.05541 16 5ZZ 0.04293 0.00000 0.01374 0.00000 0.09124 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.13786 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.04142 0.00000 20 2 F 1S 0.00980 0.00000 0.01682 0.06135 0.02933 21 2S -0.00750 0.00000 -0.04520 -0.09855 -0.00426 22 2PX 0.00000 -0.15375 0.00000 0.00000 0.00000 23 2PY 0.27183 0.00000 0.17206 0.30449 -0.05056 24 2PZ -0.27865 0.00000 0.09488 -0.07550 0.01219 25 3S -0.10189 0.00000 -0.07848 -0.50125 -0.42764 26 3PX 0.00000 -0.15640 0.00000 0.00000 0.00000 27 3PY 0.21668 0.00000 0.14549 0.34142 0.13182 28 3PZ -0.20433 0.00000 0.09210 -0.04564 -0.01627 29 4XX 0.00798 0.00000 -0.00559 0.01950 0.03394 30 4YY -0.00255 0.00000 0.00498 0.01606 -0.01031 31 4ZZ 0.00987 0.00000 -0.00524 0.02197 0.04048 32 4XY 0.00000 -0.00185 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00732 0.00000 0.00000 0.00000 34 4YZ 0.00502 0.00000 0.00525 -0.00656 0.01458 35 3 F 1S 0.00830 0.04079 0.04464 0.00000 0.03591 36 2S -0.00790 -0.03118 -0.10164 0.00000 -0.08284 37 2PX 0.01719 0.08047 0.30930 0.00000 0.05517 38 2PY 0.00000 0.00000 0.00000 -0.11922 0.00000 39 2PZ -0.13427 -0.24227 -0.11086 0.00000 0.02093 40 3S -0.07286 -0.40499 -0.28704 0.00000 -0.36595 41 3PX 0.02048 0.10135 0.28536 0.00000 0.14738 42 3PY 0.00000 0.00000 0.00000 -0.14069 0.00000 43 3PZ -0.10982 -0.23284 -0.10952 0.00000 -0.11846 44 4XX 0.00174 0.02592 0.01304 0.00000 0.00694 45 4YY 0.00497 0.02468 0.00006 0.00000 0.00213 46 4ZZ 0.00272 0.03916 -0.00350 0.00000 -0.01945 47 4XY 0.00000 0.00000 0.00000 -0.00452 0.00000 48 4XZ 0.00590 0.00168 -0.00015 0.00000 0.03195 49 4YZ 0.00000 0.00000 0.00000 0.00708 0.00000 50 4 F 1S 0.00830 -0.04079 0.04464 0.00000 0.03591 51 2S -0.00790 0.03118 -0.10164 0.00000 -0.08284 52 2PX -0.01719 0.08047 -0.30930 0.00000 -0.05517 53 2PY 0.00000 0.00000 0.00000 -0.11922 0.00000 54 2PZ -0.13427 0.24227 -0.11086 0.00000 0.02093 55 3S -0.07286 0.40499 -0.28704 0.00000 -0.36595 56 3PX -0.02048 0.10135 -0.28536 0.00000 -0.14738 57 3PY 0.00000 0.00000 0.00000 -0.14069 0.00000 58 3PZ -0.10982 0.23284 -0.10952 0.00000 -0.11846 59 4XX 0.00174 -0.02592 0.01304 0.00000 0.00694 60 4YY 0.00497 -0.02468 0.00006 0.00000 0.00213 61 4ZZ 0.00272 -0.03916 -0.00350 0.00000 -0.01945 62 4XY 0.00000 0.00000 0.00000 0.00452 0.00000 63 4XZ -0.00590 0.00168 0.00015 0.00000 -0.03195 64 4YZ 0.00000 0.00000 0.00000 0.00708 0.00000 65 5 F 1S 0.00980 0.00000 0.01682 -0.06135 0.02933 66 2S -0.00750 0.00000 -0.04520 0.09855 -0.00426 67 2PX 0.00000 -0.15375 0.00000 0.00000 0.00000 68 2PY -0.27183 0.00000 -0.17206 0.30449 0.05056 69 2PZ -0.27865 0.00000 0.09488 0.07550 0.01219 70 3S -0.10189 0.00000 -0.07848 0.50125 -0.42764 71 3PX 0.00000 -0.15640 0.00000 0.00000 0.00000 72 3PY -0.21668 0.00000 -0.14549 0.34142 -0.13182 73 3PZ -0.20433 0.00000 0.09210 0.04564 -0.01627 74 4XX 0.00798 0.00000 -0.00559 -0.01950 0.03394 75 4YY -0.00255 0.00000 0.00498 -0.01606 -0.01031 76 4ZZ 0.00987 0.00000 -0.00524 -0.02197 0.04048 77 4XY 0.00000 0.00185 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00732 0.00000 0.00000 0.00000 79 4YZ -0.00502 0.00000 -0.00525 -0.00656 -0.01458 31 32 33 34 35 (B1)--V (B2)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 0.29946 0.30266 0.30591 0.54175 0.56908 1 1 S 1S 0.00000 0.00000 0.01884 0.00000 0.00000 2 2S 0.00000 0.00000 0.05715 0.00000 0.00000 3 2PX 0.26143 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.21271 0.00000 0.00000 -0.04752 5 2PZ 0.00000 0.00000 0.17640 0.00000 0.00000 6 3S 0.00000 0.00000 0.72208 0.00000 0.00000 7 3PX -1.09753 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.94232 0.00000 0.00000 0.23192 9 3PZ 0.00000 0.00000 -0.78957 0.00000 0.00000 10 4S 0.00000 0.00000 -1.63264 0.00000 0.00000 11 4PX 1.56652 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.89059 0.00000 0.00000 -0.38597 13 4PZ 0.00000 0.00000 1.70909 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.10062 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00631 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.08076 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.81129 0.00000 18 5XZ 0.01276 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.17209 0.00000 0.00000 0.78927 20 2 F 1S 0.00000 0.04355 -0.02589 0.00000 -0.00702 21 2S 0.00000 0.08575 -0.00806 0.00000 0.14477 22 2PX -0.05961 0.00000 0.00000 -0.23517 0.00000 23 2PY 0.00000 -0.17878 0.02491 0.00000 -0.01026 24 2PZ 0.00000 -0.07327 -0.08540 0.00000 -0.22339 25 3S 0.00000 -0.87051 0.39568 0.00000 -0.09505 26 3PX -0.13257 0.00000 0.00000 0.07679 0.00000 27 3PY 0.00000 0.08025 -0.13478 0.00000 -0.02963 28 3PZ 0.00000 -0.01324 -0.14300 0.00000 0.08613 29 4XX 0.00000 0.08878 -0.03670 0.00000 0.04367 30 4YY 0.00000 0.02780 0.00159 0.00000 0.05551 31 4ZZ 0.00000 0.09461 -0.03529 0.00000 0.06006 32 4XY 0.02871 0.00000 0.00000 -0.10735 0.00000 33 4XZ 0.00525 0.00000 0.00000 0.00357 0.00000 34 4YZ 0.00000 -0.01627 0.02075 0.00000 -0.10583 35 3 F 1S 0.01868 0.00000 -0.05058 0.00000 0.00000 36 2S 0.10323 0.00000 -0.01819 0.00000 0.00000 37 2PX -0.17738 0.00000 0.06322 0.00000 0.00000 38 2PY 0.00000 -0.03845 0.00000 -0.20671 0.21650 39 2PZ 0.07768 0.00000 -0.11102 0.00000 0.00000 40 3S -0.55717 0.00000 0.82605 0.00000 0.00000 41 3PX -0.07283 0.00000 -0.19914 0.00000 0.00000 42 3PY 0.00000 -0.17255 0.00000 0.06382 -0.05206 43 3PZ -0.04387 0.00000 0.00124 0.00000 0.00000 44 4XX 0.05999 0.00000 -0.01264 0.00000 0.00000 45 4YY 0.06347 0.00000 -0.06469 0.00000 0.00000 46 4ZZ 0.04224 0.00000 -0.07411 0.00000 0.00000 47 4XY 0.00000 0.04129 0.00000 -0.05877 0.07915 48 4XZ 0.03400 0.00000 -0.03572 0.00000 0.00000 49 4YZ 0.00000 -0.02363 0.00000 0.07913 -0.02238 50 4 F 1S -0.01868 0.00000 -0.05058 0.00000 0.00000 51 2S -0.10323 0.00000 -0.01819 0.00000 0.00000 52 2PX -0.17738 0.00000 -0.06322 0.00000 0.00000 53 2PY 0.00000 -0.03845 0.00000 0.20671 0.21650 54 2PZ -0.07768 0.00000 -0.11102 0.00000 0.00000 55 3S 0.55717 0.00000 0.82605 0.00000 0.00000 56 3PX -0.07283 0.00000 0.19914 0.00000 0.00000 57 3PY 0.00000 -0.17255 0.00000 -0.06382 -0.05206 58 3PZ 0.04387 0.00000 0.00124 0.00000 0.00000 59 4XX -0.05999 0.00000 -0.01264 0.00000 0.00000 60 4YY -0.06347 0.00000 -0.06469 0.00000 0.00000 61 4ZZ -0.04224 0.00000 -0.07411 0.00000 0.00000 62 4XY 0.00000 -0.04129 0.00000 -0.05877 -0.07915 63 4XZ 0.03400 0.00000 0.03572 0.00000 0.00000 64 4YZ 0.00000 -0.02363 0.00000 -0.07913 -0.02238 65 5 F 1S 0.00000 -0.04355 -0.02589 0.00000 0.00702 66 2S 0.00000 -0.08575 -0.00806 0.00000 -0.14477 67 2PX -0.05961 0.00000 0.00000 0.23517 0.00000 68 2PY 0.00000 -0.17878 -0.02491 0.00000 -0.01026 69 2PZ 0.00000 0.07327 -0.08540 0.00000 0.22339 70 3S 0.00000 0.87051 0.39568 0.00000 0.09505 71 3PX -0.13257 0.00000 0.00000 -0.07679 0.00000 72 3PY 0.00000 0.08025 0.13478 0.00000 -0.02963 73 3PZ 0.00000 0.01324 -0.14300 0.00000 -0.08613 74 4XX 0.00000 -0.08878 -0.03670 0.00000 -0.04367 75 4YY 0.00000 -0.02780 0.00159 0.00000 -0.05551 76 4ZZ 0.00000 -0.09461 -0.03529 0.00000 -0.06006 77 4XY -0.02871 0.00000 0.00000 -0.10735 0.00000 78 4XZ 0.00525 0.00000 0.00000 -0.00357 0.00000 79 4YZ 0.00000 -0.01627 -0.02075 0.00000 -0.10583 36 37 38 39 40 (A1)--V (B1)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 0.57818 0.80833 0.84342 1.07963 1.09457 1 1 S 1S 0.00130 0.00000 -0.00360 0.00166 0.00000 2 2S 0.01641 0.00000 0.00304 0.00061 0.00000 3 2PX 0.00000 0.03352 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.06730 0.00000 -0.01335 -0.01876 0.00000 6 3S 0.08948 0.00000 -0.08989 0.06311 0.00000 7 3PX 0.00000 -0.09029 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.26679 0.00000 0.05010 0.11933 0.00000 10 4S -0.26111 0.00000 0.01921 -0.18080 0.00000 11 4PX 0.00000 -0.12323 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.09785 0.00000 0.06575 -0.12132 0.00000 14 5XX -0.70313 0.00000 -0.51690 0.20423 0.00000 15 5YY -0.03833 0.00000 0.86870 -0.30804 0.00000 16 5ZZ 0.75566 0.00000 -0.38813 0.05516 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.46682 18 5XZ 0.00000 0.89325 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00337 0.00000 0.00917 -0.05189 0.00000 21 2S 0.05851 0.00000 -0.58376 -0.74800 0.00000 22 2PX 0.00000 0.11948 0.00000 0.00000 -0.37101 23 2PY -0.00897 0.00000 0.12491 -0.33846 0.00000 24 2PZ 0.02632 0.00000 -0.05808 0.04942 0.00000 25 3S -0.04155 0.00000 0.85078 1.56130 0.00000 26 3PX 0.00000 -0.07293 0.00000 0.00000 0.40942 27 3PY -0.02929 0.00000 0.14735 0.24456 0.00000 28 3PZ -0.00871 0.00000 0.01406 -0.03289 0.00000 29 4XX -0.00890 0.00000 -0.24487 -0.33948 0.00000 30 4YY 0.02397 0.00000 -0.16108 -0.40655 0.00000 31 4ZZ 0.04856 0.00000 -0.23948 -0.33113 0.00000 32 4XY 0.00000 0.03822 0.00000 0.00000 0.03528 33 4XZ 0.00000 0.04126 0.00000 0.00000 -0.07505 34 4YZ 0.00559 0.00000 -0.02659 0.01758 0.00000 35 3 F 1S -0.01006 -0.01112 -0.01183 0.03193 0.00000 36 2S 0.08116 0.60867 0.16937 0.52554 0.00000 37 2PX 0.13450 -0.06718 -0.04683 0.32912 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.46866 39 2PZ 0.24330 0.04215 0.03329 -0.12123 0.00000 40 3S -0.02552 -0.82562 -0.15396 -1.04672 0.00000 41 3PX -0.12815 -0.18850 -0.10614 -0.33232 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.54495 43 3PZ -0.03519 0.15703 0.09016 0.10682 0.00000 44 4XX 0.12004 0.21222 0.03130 0.22319 0.00000 45 4YY 0.01723 0.21110 0.11996 0.25973 0.00000 46 4ZZ -0.07133 0.26438 0.01985 0.25008 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.03583 48 4XZ 0.03206 0.03908 0.00400 -0.01985 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03155 50 4 F 1S -0.01006 0.01112 -0.01183 0.03193 0.00000 51 2S 0.08116 -0.60867 0.16937 0.52554 0.00000 52 2PX -0.13450 -0.06718 0.04683 -0.32912 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.46866 54 2PZ 0.24330 -0.04215 0.03329 -0.12123 0.00000 55 3S -0.02552 0.82562 -0.15396 -1.04672 0.00000 56 3PX 0.12815 -0.18850 0.10614 0.33232 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.54495 58 3PZ -0.03519 -0.15703 0.09016 0.10682 0.00000 59 4XX 0.12004 -0.21222 0.03130 0.22319 0.00000 60 4YY 0.01723 -0.21110 0.11996 0.25973 0.00000 61 4ZZ -0.07133 -0.26438 0.01985 0.25008 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.03583 63 4XZ -0.03206 0.03908 -0.00400 0.01985 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.03155 65 5 F 1S -0.00337 0.00000 0.00917 -0.05189 0.00000 66 2S 0.05851 0.00000 -0.58376 -0.74800 0.00000 67 2PX 0.00000 0.11948 0.00000 0.00000 0.37101 68 2PY 0.00897 0.00000 -0.12491 0.33846 0.00000 69 2PZ 0.02632 0.00000 -0.05808 0.04942 0.00000 70 3S -0.04155 0.00000 0.85078 1.56130 0.00000 71 3PX 0.00000 -0.07293 0.00000 0.00000 -0.40942 72 3PY 0.02929 0.00000 -0.14735 -0.24456 0.00000 73 3PZ -0.00871 0.00000 0.01406 -0.03289 0.00000 74 4XX -0.00890 0.00000 -0.24487 -0.33948 0.00000 75 4YY 0.02397 0.00000 -0.16108 -0.40655 0.00000 76 4ZZ 0.04856 0.00000 -0.23948 -0.33113 0.00000 77 4XY 0.00000 -0.03822 0.00000 0.00000 0.03528 78 4XZ 0.00000 0.04126 0.00000 0.00000 0.07505 79 4YZ -0.00559 0.00000 0.02659 -0.01758 0.00000 41 42 43 44 45 (B1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 1.10545 1.12448 1.12703 1.18001 1.18737 1 1 S 1S 0.00000 0.00000 0.01364 -0.00524 0.00000 2 2S 0.00000 0.00000 0.01674 0.00608 0.00000 3 2PX -0.03558 0.00000 0.00000 0.00000 0.02504 4 2PY 0.00000 0.03451 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.02617 -0.02737 0.00000 6 3S 0.00000 0.00000 0.36832 -0.09762 0.00000 7 3PX 0.23434 0.00000 0.00000 0.00000 -0.13737 8 3PY 0.00000 -0.18876 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.17839 0.16609 0.00000 10 4S 0.00000 0.00000 -0.42694 -0.15160 0.00000 11 4PX -0.43022 0.00000 0.00000 0.00000 -0.40209 12 4PY 0.00000 -0.18488 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.06580 -0.04839 0.00000 14 5XX 0.00000 0.00000 -0.04864 -0.26568 0.00000 15 5YY 0.00000 0.00000 -0.05830 -0.08171 0.00000 16 5ZZ 0.00000 0.00000 0.34436 0.22730 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.32268 0.00000 0.00000 0.00000 0.29878 19 5YZ 0.00000 0.41637 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00568 -0.03374 -0.00470 0.00000 21 2S 0.00000 0.23996 -0.46449 -0.04311 0.00000 22 2PX 0.10938 0.00000 0.00000 0.00000 -0.50749 23 2PY 0.00000 0.28669 -0.33698 0.12343 0.00000 24 2PZ 0.00000 0.34376 -0.10978 0.33702 0.00000 25 3S 0.00000 -0.35478 1.00917 0.12100 0.00000 26 3PX -0.08031 0.00000 0.00000 0.00000 0.61383 27 3PY 0.00000 -0.38255 0.32798 -0.18434 0.00000 28 3PZ 0.00000 -0.38274 0.13071 -0.37117 0.00000 29 4XX 0.00000 0.14173 -0.22313 0.02449 0.00000 30 4YY 0.00000 0.05342 -0.22452 -0.03821 0.00000 31 4ZZ 0.00000 0.12301 -0.23959 -0.03569 0.00000 32 4XY 0.00929 0.00000 0.00000 0.00000 -0.03534 33 4XZ -0.01927 0.00000 0.00000 0.00000 -0.05292 34 4YZ 0.00000 -0.04119 -0.01661 0.02008 0.00000 35 3 F 1S -0.05777 0.00000 -0.00856 -0.00214 -0.02797 36 2S -0.80855 0.00000 -0.24064 0.01078 -0.25084 37 2PX -0.28097 0.00000 -0.45532 -0.12263 0.28405 38 2PY 0.00000 -0.39561 0.00000 0.00000 0.00000 39 2PZ 0.43928 0.00000 -0.01780 -0.48986 0.17687 40 3S 1.76174 0.00000 0.45809 0.02378 0.69637 41 3PX 0.24915 0.00000 0.59652 0.10465 -0.44014 42 3PY 0.00000 0.48826 0.00000 0.00000 0.00000 43 3PZ -0.41620 0.00000 0.00243 0.64299 -0.08601 44 4XX -0.40895 0.00000 -0.04297 0.02293 -0.22938 45 4YY -0.38868 0.00000 -0.13350 0.11343 0.03991 46 4ZZ -0.35746 0.00000 -0.14735 -0.10363 -0.16472 47 4XY 0.00000 0.01689 0.00000 0.00000 0.00000 48 4XZ 0.00928 0.00000 -0.05624 0.03666 0.01092 49 4YZ 0.00000 -0.03008 0.00000 0.00000 0.00000 50 4 F 1S 0.05777 0.00000 -0.00856 -0.00214 0.02797 51 2S 0.80855 0.00000 -0.24064 0.01078 0.25084 52 2PX -0.28097 0.00000 0.45532 0.12263 0.28405 53 2PY 0.00000 -0.39561 0.00000 0.00000 0.00000 54 2PZ -0.43928 0.00000 -0.01780 -0.48986 -0.17687 55 3S -1.76174 0.00000 0.45809 0.02378 -0.69637 56 3PX 0.24915 0.00000 -0.59652 -0.10465 -0.44014 57 3PY 0.00000 0.48826 0.00000 0.00000 0.00000 58 3PZ 0.41620 0.00000 0.00243 0.64299 0.08601 59 4XX 0.40895 0.00000 -0.04297 0.02293 0.22938 60 4YY 0.38868 0.00000 -0.13350 0.11343 -0.03991 61 4ZZ 0.35746 0.00000 -0.14735 -0.10363 0.16472 62 4XY 0.00000 -0.01689 0.00000 0.00000 0.00000 63 4XZ 0.00928 0.00000 0.05624 -0.03666 0.01092 64 4YZ 0.00000 -0.03008 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 -0.00568 -0.03374 -0.00470 0.00000 66 2S 0.00000 -0.23996 -0.46449 -0.04311 0.00000 67 2PX 0.10938 0.00000 0.00000 0.00000 -0.50749 68 2PY 0.00000 0.28669 0.33698 -0.12343 0.00000 69 2PZ 0.00000 -0.34376 -0.10978 0.33702 0.00000 70 3S 0.00000 0.35478 1.00917 0.12100 0.00000 71 3PX -0.08031 0.00000 0.00000 0.00000 0.61383 72 3PY 0.00000 -0.38255 -0.32798 0.18434 0.00000 73 3PZ 0.00000 0.38274 0.13071 -0.37117 0.00000 74 4XX 0.00000 -0.14173 -0.22313 0.02449 0.00000 75 4YY 0.00000 -0.05342 -0.22452 -0.03821 0.00000 76 4ZZ 0.00000 -0.12301 -0.23959 -0.03569 0.00000 77 4XY -0.00929 0.00000 0.00000 0.00000 0.03534 78 4XZ -0.01927 0.00000 0.00000 0.00000 -0.05292 79 4YZ 0.00000 -0.04119 0.01661 -0.02008 0.00000 46 47 48 49 50 (B2)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 1.19754 1.29223 1.30478 1.34391 1.41910 1 1 S 1S 0.00000 -0.00663 0.00000 0.00000 0.00000 2 2S 0.00000 -0.01355 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00797 0.00000 0.00000 4 2PY -0.05058 0.00000 0.00000 0.00000 0.02428 5 2PZ 0.00000 -0.01876 0.00000 0.00000 0.00000 6 3S 0.00000 -0.19629 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01811 0.00000 0.00000 8 3PY 0.31807 0.00000 0.00000 0.00000 -0.17902 9 3PZ 0.00000 0.17212 0.00000 0.00000 0.00000 10 4S 0.00000 0.13508 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.91110 0.00000 0.00000 12 4PY -0.62993 0.00000 0.00000 0.00000 0.75158 13 4PZ 0.00000 -0.59468 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.09820 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.17767 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.13636 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06696 0.00000 18 5XZ 0.00000 0.00000 0.29175 0.00000 0.00000 19 5YZ 0.24802 0.00000 0.00000 0.00000 -0.02328 20 2 F 1S -0.04203 -0.00465 0.00000 0.00000 0.01642 21 2S -0.69804 -0.04673 0.00000 0.00000 0.20447 22 2PX 0.00000 0.00000 -0.23689 -0.49590 0.00000 23 2PY -0.41691 0.13574 0.00000 0.00000 0.18818 24 2PZ 0.36366 -0.54588 0.00000 0.00000 0.33961 25 3S 1.53706 0.08451 0.00000 0.00000 -0.62242 26 3PX 0.00000 0.00000 0.37408 0.63425 0.00000 27 3PY 0.45810 -0.20834 0.00000 0.00000 -0.21150 28 3PZ -0.42548 0.72276 0.00000 0.00000 -0.45858 29 4XX -0.34872 0.03365 0.00000 0.00000 0.08334 30 4YY -0.24465 -0.09135 0.00000 0.00000 -0.01623 31 4ZZ -0.34010 -0.00071 0.00000 0.00000 0.18374 32 4XY 0.00000 0.00000 -0.01510 0.14364 0.00000 33 4XZ 0.00000 0.00000 -0.05291 0.10335 0.00000 34 4YZ -0.07049 0.05233 0.00000 0.00000 -0.10461 35 3 F 1S 0.00000 0.01023 -0.05289 0.00000 0.00000 36 2S 0.00000 0.08091 -0.53637 0.00000 0.00000 37 2PX 0.00000 0.04488 -0.38781 0.00000 0.00000 38 2PY -0.01836 0.00000 0.00000 0.38969 0.45618 39 2PZ 0.00000 -0.27965 -0.39574 0.00000 0.00000 40 3S 0.00000 -0.30699 1.42259 0.00000 0.00000 41 3PX 0.00000 -0.01878 0.38111 0.00000 0.00000 42 3PY 0.08887 0.00000 0.00000 -0.51280 -0.69693 43 3PZ 0.00000 0.39654 0.65877 0.00000 0.00000 44 4XX 0.00000 0.09245 -0.25092 0.00000 0.00000 45 4YY 0.00000 0.01550 -0.17330 0.00000 0.00000 46 4ZZ 0.00000 0.02240 -0.34539 0.00000 0.00000 47 4XY 0.01194 0.00000 0.00000 -0.04817 -0.18201 48 4XZ 0.00000 0.10291 0.05073 0.00000 0.00000 49 4YZ -0.03669 0.00000 0.00000 0.07020 0.07655 50 4 F 1S 0.00000 0.01023 0.05289 0.00000 0.00000 51 2S 0.00000 0.08091 0.53637 0.00000 0.00000 52 2PX 0.00000 -0.04488 -0.38781 0.00000 0.00000 53 2PY -0.01836 0.00000 0.00000 -0.38969 0.45618 54 2PZ 0.00000 -0.27965 0.39574 0.00000 0.00000 55 3S 0.00000 -0.30699 -1.42259 0.00000 0.00000 56 3PX 0.00000 0.01878 0.38111 0.00000 0.00000 57 3PY 0.08887 0.00000 0.00000 0.51280 -0.69693 58 3PZ 0.00000 0.39654 -0.65877 0.00000 0.00000 59 4XX 0.00000 0.09245 0.25092 0.00000 0.00000 60 4YY 0.00000 0.01550 0.17330 0.00000 0.00000 61 4ZZ 0.00000 0.02240 0.34539 0.00000 0.00000 62 4XY -0.01194 0.00000 0.00000 -0.04817 0.18201 63 4XZ 0.00000 -0.10291 0.05073 0.00000 0.00000 64 4YZ -0.03669 0.00000 0.00000 -0.07020 0.07655 65 5 F 1S 0.04203 -0.00465 0.00000 0.00000 -0.01642 66 2S 0.69804 -0.04673 0.00000 0.00000 -0.20447 67 2PX 0.00000 0.00000 -0.23689 0.49590 0.00000 68 2PY -0.41691 -0.13574 0.00000 0.00000 0.18818 69 2PZ -0.36366 -0.54588 0.00000 0.00000 -0.33961 70 3S -1.53706 0.08451 0.00000 0.00000 0.62242 71 3PX 0.00000 0.00000 0.37408 -0.63425 0.00000 72 3PY 0.45810 0.20834 0.00000 0.00000 -0.21150 73 3PZ 0.42548 0.72276 0.00000 0.00000 0.45858 74 4XX 0.34872 0.03365 0.00000 0.00000 -0.08334 75 4YY 0.24465 -0.09135 0.00000 0.00000 0.01623 76 4ZZ 0.34010 -0.00071 0.00000 0.00000 -0.18374 77 4XY 0.00000 0.00000 0.01510 0.14364 0.00000 78 4XZ 0.00000 0.00000 -0.05291 -0.10335 0.00000 79 4YZ -0.07049 -0.05233 0.00000 0.00000 -0.10461 51 52 53 54 55 (B1)--V (A1)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 1.44844 1.45630 1.72997 1.73316 1.73724 1 1 S 1S 0.00000 0.00010 0.00216 0.00000 0.00000 2 2S 0.00000 0.05689 0.04160 0.00000 0.00000 3 2PX 0.04432 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.01632 5 2PZ 0.00000 -0.00345 -0.03177 0.00000 0.00000 6 3S 0.00000 0.20225 0.17850 0.00000 0.00000 7 3PX -0.33409 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.05796 9 3PZ 0.00000 -0.01980 0.12586 0.00000 0.00000 10 4S 0.00000 -0.97769 -0.75825 0.00000 0.00000 11 4PX -0.17554 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.40049 13 4PZ 0.00000 0.26358 0.44390 0.00000 0.00000 14 5XX 0.00000 0.14344 -0.05609 0.00000 0.00000 15 5YY 0.00000 -0.36994 -0.00547 0.00000 0.00000 16 5ZZ 0.00000 0.14078 0.09801 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.14689 0.00000 18 5XZ 0.19452 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.05318 20 2 F 1S 0.00000 -0.05824 -0.00968 0.00000 -0.02099 21 2S 0.00000 -0.75448 0.05005 0.00000 -0.29062 22 2PX 0.29416 0.00000 0.00000 -0.00992 0.00000 23 2PY 0.00000 0.33897 -0.10271 0.00000 0.01950 24 2PZ 0.00000 0.00477 -0.02643 0.00000 0.00719 25 3S 0.00000 1.71188 0.08704 0.00000 0.71241 26 3PX -0.37776 0.00000 0.00000 0.00173 0.00000 27 3PY 0.00000 -0.66675 0.08986 0.00000 -0.10340 28 3PZ 0.00000 -0.01971 0.01166 0.00000 -0.00051 29 4XX 0.00000 -0.20904 0.03074 0.00000 0.25082 30 4YY 0.00000 -0.55916 0.19906 0.00000 -0.21268 31 4ZZ 0.00000 -0.21307 -0.23956 0.00000 -0.38185 32 4XY -0.20560 0.00000 0.00000 0.00684 0.00000 33 4XZ -0.18909 0.00000 0.00000 0.41437 0.00000 34 4YZ 0.00000 0.03790 0.47761 0.00000 -0.03456 35 3 F 1S -0.04418 -0.00092 -0.03416 0.00000 0.00000 36 2S -0.70174 -0.03121 -0.50175 0.00000 0.00000 37 2PX 0.27131 -0.06787 0.06508 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 -0.03930 -0.01016 39 2PZ -0.17514 0.15544 0.00809 0.00000 0.00000 40 3S 1.47688 0.21851 1.20584 0.00000 0.00000 41 3PX -0.49237 0.07217 -0.22890 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.05599 0.05131 43 3PZ 0.36203 -0.21838 0.04485 0.00000 0.00000 44 4XX -0.42434 -0.09064 -0.48695 0.00000 0.00000 45 4YY -0.13723 0.21250 0.16475 0.00000 0.00000 46 4ZZ -0.28021 -0.12109 -0.24521 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.56691 0.18540 48 4XZ 0.19962 -0.27286 -0.05631 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.03468 0.55344 50 4 F 1S 0.04418 -0.00092 -0.03416 0.00000 0.00000 51 2S 0.70174 -0.03121 -0.50175 0.00000 0.00000 52 2PX 0.27131 0.06787 -0.06508 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.03930 -0.01016 54 2PZ 0.17514 0.15544 0.00809 0.00000 0.00000 55 3S -1.47688 0.21851 1.20584 0.00000 0.00000 56 3PX -0.49237 -0.07217 0.22890 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 -0.05599 0.05131 58 3PZ -0.36203 -0.21838 0.04485 0.00000 0.00000 59 4XX 0.42434 -0.09064 -0.48695 0.00000 0.00000 60 4YY 0.13723 0.21250 0.16475 0.00000 0.00000 61 4ZZ 0.28021 -0.12109 -0.24521 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.56691 -0.18540 63 4XZ 0.19962 0.27286 0.05631 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.03468 0.55344 65 5 F 1S 0.00000 -0.05824 -0.00968 0.00000 0.02099 66 2S 0.00000 -0.75448 0.05005 0.00000 0.29062 67 2PX 0.29416 0.00000 0.00000 0.00992 0.00000 68 2PY 0.00000 -0.33897 0.10271 0.00000 0.01950 69 2PZ 0.00000 0.00477 -0.02643 0.00000 -0.00719 70 3S 0.00000 1.71188 0.08704 0.00000 -0.71241 71 3PX -0.37776 0.00000 0.00000 -0.00173 0.00000 72 3PY 0.00000 0.66675 -0.08986 0.00000 -0.10340 73 3PZ 0.00000 -0.01971 0.01166 0.00000 0.00051 74 4XX 0.00000 -0.20904 0.03074 0.00000 -0.25082 75 4YY 0.00000 -0.55916 0.19906 0.00000 0.21268 76 4ZZ 0.00000 -0.21307 -0.23956 0.00000 0.38185 77 4XY 0.20560 0.00000 0.00000 0.00684 0.00000 78 4XZ -0.18909 0.00000 0.00000 -0.41437 0.00000 79 4YZ 0.00000 -0.03790 -0.47761 0.00000 -0.03456 56 57 58 59 60 (B1)--V (B2)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 1.74135 1.76618 1.79795 1.80387 1.83020 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00072 2 2S 0.00000 0.00000 0.00000 0.00000 0.01097 3 2PX 0.00037 0.00000 0.00000 -0.03287 0.00000 4 2PY 0.00000 0.02698 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00421 6 3S 0.00000 0.00000 0.00000 0.00000 0.06001 7 3PX -0.03894 0.00000 0.00000 0.09341 0.00000 8 3PY 0.00000 -0.13162 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 10 4S 0.00000 0.00000 0.00000 0.00000 -0.23667 11 4PX -0.20624 0.00000 0.00000 -0.05878 0.00000 12 4PY 0.00000 -1.57333 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.12075 14 5XX 0.00000 0.00000 0.00000 0.00000 -0.03776 15 5YY 0.00000 0.00000 0.00000 0.00000 -0.00716 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.02872 17 5XY 0.00000 0.00000 -0.10737 0.00000 0.00000 18 5XZ -0.05684 0.00000 0.00000 0.06869 0.00000 19 5YZ 0.00000 0.25229 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.07365 0.00000 0.00000 -0.00417 21 2S 0.00000 -1.23163 0.00000 0.00000 -0.03470 22 2PX -0.05427 0.00000 0.04207 -0.04091 0.00000 23 2PY 0.00000 0.15322 0.00000 0.00000 -0.00863 24 2PZ 0.00000 -0.12957 0.00000 0.00000 -0.00937 25 3S 0.00000 2.86878 0.00000 0.00000 0.11275 26 3PX 0.09824 0.00000 -0.04642 0.05296 0.00000 27 3PY 0.00000 -0.48580 0.00000 0.00000 -0.00818 28 3PZ 0.00000 0.20411 0.00000 0.00000 0.00091 29 4XX 0.00000 -0.25795 0.00000 0.00000 0.57699 30 4YY 0.00000 -0.77556 0.00000 0.00000 -0.05127 31 4ZZ 0.00000 -0.30640 0.00000 0.00000 -0.57530 32 4XY 0.36816 0.00000 0.05347 0.07853 0.00000 33 4XZ -0.02468 0.00000 -0.31179 0.11470 0.00000 34 4YZ 0.00000 0.11494 0.00000 0.00000 -0.22377 35 3 F 1S -0.00390 0.00000 0.00000 0.01125 -0.00777 36 2S -0.26265 0.00000 0.00000 -0.17835 -0.12704 37 2PX 0.05319 0.00000 0.00000 0.12514 0.05329 38 2PY 0.00000 -0.04570 0.01701 0.00000 0.00000 39 2PZ -0.09166 0.00000 0.00000 0.03228 0.03531 40 3S 0.48237 0.00000 0.00000 0.20558 0.30416 41 3PX -0.08480 0.00000 0.00000 -0.16944 -0.10318 42 3PY 0.00000 0.22686 -0.01913 0.00000 0.00000 43 3PZ 0.14226 0.00000 0.00000 -0.02802 -0.03074 44 4XX -0.29533 0.00000 0.00000 0.57333 -0.01505 45 4YY -0.38758 0.00000 0.00000 -0.30344 -0.04824 46 4ZZ 0.47663 0.00000 0.00000 -0.27654 -0.06972 47 4XY 0.00000 -0.30107 0.19257 0.00000 0.00000 48 4XZ 0.19559 0.00000 0.00000 0.36853 0.01633 49 4YZ 0.00000 -0.06490 0.60318 0.00000 0.00000 50 4 F 1S 0.00390 0.00000 0.00000 -0.01125 -0.00777 51 2S 0.26265 0.00000 0.00000 0.17835 -0.12704 52 2PX 0.05319 0.00000 0.00000 0.12514 -0.05329 53 2PY 0.00000 -0.04570 -0.01701 0.00000 0.00000 54 2PZ 0.09166 0.00000 0.00000 -0.03228 0.03531 55 3S -0.48237 0.00000 0.00000 -0.20558 0.30416 56 3PX -0.08480 0.00000 0.00000 -0.16944 0.10318 57 3PY 0.00000 0.22686 0.01913 0.00000 0.00000 58 3PZ -0.14226 0.00000 0.00000 0.02802 -0.03074 59 4XX 0.29533 0.00000 0.00000 -0.57333 -0.01505 60 4YY 0.38758 0.00000 0.00000 0.30344 -0.04824 61 4ZZ -0.47663 0.00000 0.00000 0.27654 -0.06972 62 4XY 0.00000 0.30107 0.19257 0.00000 0.00000 63 4XZ 0.19559 0.00000 0.00000 0.36853 -0.01633 64 4YZ 0.00000 -0.06490 -0.60318 0.00000 0.00000 65 5 F 1S 0.00000 0.07365 0.00000 0.00000 -0.00417 66 2S 0.00000 1.23163 0.00000 0.00000 -0.03470 67 2PX -0.05427 0.00000 -0.04207 -0.04091 0.00000 68 2PY 0.00000 0.15322 0.00000 0.00000 0.00863 69 2PZ 0.00000 0.12957 0.00000 0.00000 -0.00937 70 3S 0.00000 -2.86878 0.00000 0.00000 0.11275 71 3PX 0.09824 0.00000 0.04642 0.05296 0.00000 72 3PY 0.00000 -0.48580 0.00000 0.00000 0.00818 73 3PZ 0.00000 -0.20411 0.00000 0.00000 0.00091 74 4XX 0.00000 0.25795 0.00000 0.00000 0.57699 75 4YY 0.00000 0.77556 0.00000 0.00000 -0.05127 76 4ZZ 0.00000 0.30640 0.00000 0.00000 -0.57530 77 4XY -0.36816 0.00000 0.05347 -0.07853 0.00000 78 4XZ -0.02468 0.00000 0.31179 0.11470 0.00000 79 4YZ 0.00000 0.11494 0.00000 0.00000 0.22377 61 62 63 64 65 (B1)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 1.84559 1.85310 1.96447 1.97141 1.98585 1 1 S 1S 0.00000 0.00000 0.00292 -0.01074 0.00000 2 2S 0.00000 0.00000 0.01707 -0.05784 0.00000 3 2PX 0.02012 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00077 0.00000 0.00000 -0.01047 5 2PZ 0.00000 0.00000 0.02364 -0.03340 0.00000 6 3S 0.00000 0.00000 0.14573 -0.54085 0.00000 7 3PX -0.03073 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00198 0.00000 0.00000 -0.01503 9 3PZ 0.00000 0.00000 -0.05730 0.09576 0.00000 10 4S 0.00000 0.00000 -0.47491 1.56777 0.00000 11 4PX -0.29739 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.38181 0.00000 0.00000 -0.26798 13 4PZ 0.00000 0.00000 0.20700 -0.62535 0.00000 14 5XX 0.00000 0.00000 0.12451 0.38172 0.00000 15 5YY 0.00000 0.00000 -0.12855 0.06067 0.00000 16 5ZZ 0.00000 0.00000 -0.00954 -0.33100 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.07591 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.03801 0.00000 0.00000 -0.49117 20 2 F 1S 0.00000 -0.01426 -0.02057 0.02238 0.00594 21 2S 0.00000 -0.27423 0.12459 0.36427 -0.39199 22 2PX -0.05686 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.03202 -0.10624 -0.02196 0.13237 24 2PZ 0.00000 0.00256 -0.10167 -0.02454 -0.04341 25 3S 0.00000 0.62960 0.01153 -0.91114 0.63811 26 3PX 0.10293 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.10154 0.09748 0.16082 -0.21774 28 3PZ 0.00000 0.00723 0.13102 0.07340 0.08640 29 4XX 0.00000 -0.56000 -0.20741 0.10635 -0.00057 30 4YY 0.00000 -0.17017 0.06079 0.24704 -0.20125 31 4ZZ 0.00000 0.45605 0.07240 0.00965 0.02837 32 4XY -0.34217 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.56956 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.11011 -0.43127 0.13035 -0.51933 35 3 F 1S -0.00957 0.00000 0.00224 0.02515 0.00000 36 2S -0.15080 0.00000 -0.43414 0.68461 0.00000 37 2PX -0.02972 0.00000 0.11080 -0.03906 0.00000 38 2PY 0.00000 -0.02958 0.00000 0.00000 0.02786 39 2PZ -0.02435 0.00000 -0.04087 0.05302 0.00000 40 3S 0.36738 0.00000 0.74736 -1.54204 0.00000 41 3PX 0.03956 0.00000 -0.20341 0.21296 0.00000 42 3PY 0.00000 0.07862 0.00000 0.00000 -0.04253 43 3PZ 0.06586 0.00000 0.06827 -0.16859 0.00000 44 4XX -0.23424 0.00000 -0.21138 0.64490 0.00000 45 4YY -0.08531 0.00000 0.39133 0.26546 0.00000 46 4ZZ 0.14731 0.00000 -0.40377 -0.37685 0.00000 47 4XY 0.00000 0.20797 0.00000 0.00000 0.35760 48 4XZ 0.13681 0.00000 0.00012 -0.13695 0.00000 49 4YZ 0.00000 0.29331 0.00000 0.00000 -0.21046 50 4 F 1S 0.00957 0.00000 0.00224 0.02515 0.00000 51 2S 0.15080 0.00000 -0.43414 0.68461 0.00000 52 2PX -0.02972 0.00000 -0.11080 0.03906 0.00000 53 2PY 0.00000 -0.02958 0.00000 0.00000 0.02786 54 2PZ 0.02435 0.00000 -0.04087 0.05302 0.00000 55 3S -0.36738 0.00000 0.74736 -1.54204 0.00000 56 3PX 0.03956 0.00000 0.20341 -0.21296 0.00000 57 3PY 0.00000 0.07862 0.00000 0.00000 -0.04253 58 3PZ -0.06586 0.00000 0.06827 -0.16859 0.00000 59 4XX 0.23424 0.00000 -0.21138 0.64490 0.00000 60 4YY 0.08531 0.00000 0.39133 0.26546 0.00000 61 4ZZ -0.14731 0.00000 -0.40377 -0.37685 0.00000 62 4XY 0.00000 -0.20797 0.00000 0.00000 -0.35760 63 4XZ 0.13681 0.00000 -0.00012 0.13695 0.00000 64 4YZ 0.00000 0.29331 0.00000 0.00000 -0.21046 65 5 F 1S 0.00000 0.01426 -0.02057 0.02238 -0.00594 66 2S 0.00000 0.27423 0.12459 0.36427 0.39199 67 2PX -0.05686 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.03202 0.10624 0.02196 0.13237 69 2PZ 0.00000 -0.00256 -0.10167 -0.02454 0.04341 70 3S 0.00000 -0.62960 0.01153 -0.91114 -0.63811 71 3PX 0.10293 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.10154 -0.09748 -0.16082 -0.21774 73 3PZ 0.00000 -0.00723 0.13102 0.07340 -0.08640 74 4XX 0.00000 0.56000 -0.20741 0.10635 0.00057 75 4YY 0.00000 0.17017 0.06079 0.24704 0.20125 76 4ZZ 0.00000 -0.45605 0.07240 0.00965 -0.02837 77 4XY 0.34217 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.56956 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.11011 0.43127 -0.13035 -0.51933 66 67 68 69 70 (A2)--V (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 1.99020 1.99635 2.03730 2.04343 2.14831 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.03246 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03760 3 2PX 0.00000 -0.04085 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.04972 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.01450 6 3S 0.00000 0.00000 0.00000 0.00000 -1.21748 7 3PX 0.00000 0.11422 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14004 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03490 10 4S 0.00000 0.00000 0.00000 0.00000 2.25737 11 4PX 0.00000 0.03810 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.27645 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -1.20866 14 5XX 0.00000 0.00000 0.00000 0.00000 -0.22815 15 5YY 0.00000 0.00000 0.00000 0.00000 0.09833 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.40481 17 5XY 0.53917 0.00000 0.07343 0.00000 0.00000 18 5XZ 0.00000 -0.05525 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01805 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.02307 0.02367 21 2S 0.00000 0.00000 0.00000 -0.09507 0.45764 22 2PX 0.01466 0.13507 0.14956 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.11496 -0.00714 24 2PZ 0.00000 0.00000 0.00000 0.14842 -0.08986 25 3S 0.00000 0.00000 0.00000 -0.10016 -1.14387 26 3PX -0.04313 -0.20115 -0.22357 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.11340 0.17323 28 3PZ 0.00000 0.00000 0.00000 -0.22599 0.23888 29 4XX 0.00000 0.00000 0.00000 0.18559 0.04045 30 4YY 0.00000 0.00000 0.00000 -0.01768 0.34254 31 4ZZ 0.00000 0.00000 0.00000 -0.04994 0.00840 32 4XY 0.49020 0.45535 0.50742 0.00000 0.00000 33 4XZ -0.33413 0.31969 0.32698 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.45452 -0.16062 35 3 F 1S 0.00000 0.01998 0.00000 0.00000 0.04414 36 2S 0.00000 -0.24139 0.00000 0.00000 0.76199 37 2PX 0.00000 0.09841 0.00000 0.00000 -0.04801 38 2PY 0.02844 0.00000 -0.19604 0.20927 0.00000 39 2PZ 0.00000 -0.05473 0.00000 0.00000 -0.12288 40 3S 0.00000 0.21306 0.00000 0.00000 -1.97009 41 3PX 0.00000 -0.12519 0.00000 0.00000 0.31997 42 3PY -0.06877 0.00000 0.28202 -0.35101 0.00000 43 3PZ 0.00000 0.05636 0.00000 0.00000 0.16094 44 4XX 0.00000 -0.12219 0.00000 0.00000 -0.03927 45 4YY 0.00000 0.42122 0.00000 0.00000 0.21242 46 4ZZ 0.00000 -0.27935 0.00000 0.00000 0.52067 47 4XY 0.26383 0.00000 -0.28501 0.43943 0.00000 48 4XZ 0.00000 -0.02171 0.00000 0.00000 -0.50953 49 4YZ -0.30165 0.00000 0.22101 -0.25270 0.00000 50 4 F 1S 0.00000 -0.01998 0.00000 0.00000 0.04414 51 2S 0.00000 0.24139 0.00000 0.00000 0.76199 52 2PX 0.00000 0.09841 0.00000 0.00000 0.04801 53 2PY -0.02844 0.00000 0.19604 0.20927 0.00000 54 2PZ 0.00000 0.05473 0.00000 0.00000 -0.12288 55 3S 0.00000 -0.21306 0.00000 0.00000 -1.97009 56 3PX 0.00000 -0.12519 0.00000 0.00000 -0.31997 57 3PY 0.06877 0.00000 -0.28202 -0.35101 0.00000 58 3PZ 0.00000 -0.05636 0.00000 0.00000 0.16094 59 4XX 0.00000 0.12219 0.00000 0.00000 -0.03927 60 4YY 0.00000 -0.42122 0.00000 0.00000 0.21242 61 4ZZ 0.00000 0.27935 0.00000 0.00000 0.52067 62 4XY 0.26383 0.00000 -0.28501 -0.43943 0.00000 63 4XZ 0.00000 -0.02171 0.00000 0.00000 0.50953 64 4YZ 0.30165 0.00000 -0.22101 -0.25270 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 -0.02307 0.02367 66 2S 0.00000 0.00000 0.00000 0.09507 0.45764 67 2PX -0.01466 0.13507 -0.14956 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.11496 0.00714 69 2PZ 0.00000 0.00000 0.00000 -0.14842 -0.08986 70 3S 0.00000 0.00000 0.00000 0.10016 -1.14387 71 3PX 0.04313 -0.20115 0.22357 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 -0.11340 -0.17323 73 3PZ 0.00000 0.00000 0.00000 0.22599 0.23888 74 4XX 0.00000 0.00000 0.00000 -0.18559 0.04045 75 4YY 0.00000 0.00000 0.00000 0.01768 0.34254 76 4ZZ 0.00000 0.00000 0.00000 0.04994 0.00840 77 4XY 0.49020 -0.45535 0.50742 0.00000 0.00000 78 4XZ 0.33413 0.31969 -0.32698 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.45452 0.16062 71 72 73 74 75 (B2)--V (A1)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.38046 2.42490 2.72739 2.80324 3.77414 1 1 S 1S 0.00000 -0.06675 0.00000 0.01559 0.01087 2 2S 0.00000 0.35191 0.00000 -0.08686 -0.02585 3 2PX 0.00000 0.00000 -0.22375 0.00000 0.00000 4 2PY 0.23745 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.13906 0.00000 -0.10393 0.01193 6 3S 0.00000 -1.45566 0.00000 0.48768 0.45963 7 3PX 0.00000 0.00000 1.24121 0.00000 0.00000 8 3PY -1.18777 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.72635 0.00000 0.58062 -0.13537 10 4S 0.00000 -1.71874 0.00000 0.00748 -0.58695 11 4PX 0.00000 0.00000 0.12844 0.00000 0.00000 12 4PY -0.26149 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.69717 0.00000 0.07214 0.03616 14 5XX 0.00000 0.46571 0.00000 -0.88974 0.00722 15 5YY 0.00000 0.18347 0.00000 0.89086 -0.50756 16 5ZZ 0.00000 0.49113 0.00000 -0.71598 -0.04535 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.94626 0.00000 0.00000 19 5YZ 0.18066 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00526 -0.01538 0.00000 -0.00773 -0.39979 21 2S -0.73048 -0.55161 0.00000 0.53013 -0.96683 22 2PX 0.00000 0.00000 -0.02656 0.00000 0.00000 23 2PY 0.29173 0.12177 0.00000 -0.21399 0.17750 24 2PZ -0.01742 0.01267 0.00000 -0.00201 0.02583 25 3S 1.25124 1.22000 0.00000 -0.78920 4.41195 26 3PX 0.00000 0.00000 0.00983 0.00000 0.00000 27 3PY -0.75654 -0.48028 0.00000 0.64597 -0.49311 28 3PZ 0.04535 -0.07398 0.00000 -0.04004 -0.04708 29 4XX -0.40937 -0.31769 0.00000 0.27652 -1.66739 30 4YY 0.60588 0.28652 0.00000 -0.54149 -1.35848 31 4ZZ -0.40859 -0.27103 0.00000 0.29272 -1.69219 32 4XY 0.00000 0.00000 0.03294 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.10751 0.00000 0.00000 34 4YZ -0.02695 -0.00718 0.00000 0.11023 0.01766 35 3 F 1S 0.00000 -0.00760 -0.00922 0.02074 0.12889 36 2S 0.00000 -0.90904 0.69933 -0.49630 0.39381 37 2PX 0.00000 0.17792 -0.18646 0.13845 -0.07160 38 2PY 0.04768 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.08608 0.15014 -0.10949 0.06521 40 3S 0.00000 1.89672 -1.16858 0.68074 -1.47034 41 3PX 0.00000 -0.64192 0.69393 -0.49875 0.18886 42 3PY -0.01461 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.31356 -0.60289 0.37051 -0.16475 44 4XX 0.00000 0.22077 -0.28289 0.24424 0.53866 45 4YY 0.00000 -0.42806 0.38174 -0.11723 0.43227 46 4ZZ 0.00000 -0.13450 -0.10799 0.02460 0.58289 47 4XY -0.04967 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.26646 0.68091 -0.42431 0.15323 49 4YZ 0.06036 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 -0.00760 0.00922 0.02074 0.12889 51 2S 0.00000 -0.90904 -0.69933 -0.49630 0.39381 52 2PX 0.00000 -0.17792 -0.18646 -0.13845 0.07160 53 2PY 0.04768 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 -0.08608 -0.15014 -0.10949 0.06521 55 3S 0.00000 1.89672 1.16858 0.68074 -1.47034 56 3PX 0.00000 0.64192 0.69393 0.49875 -0.18886 57 3PY -0.01461 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.31356 0.60289 0.37051 -0.16475 59 4XX 0.00000 0.22077 0.28289 0.24424 0.53866 60 4YY 0.00000 -0.42806 -0.38174 -0.11723 0.43227 61 4ZZ 0.00000 -0.13450 0.10799 0.02460 0.58289 62 4XY 0.04967 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.26646 0.68091 0.42431 -0.15323 64 4YZ 0.06036 0.00000 0.00000 0.00000 0.00000 65 5 F 1S -0.00526 -0.01538 0.00000 -0.00773 -0.39979 66 2S 0.73048 -0.55161 0.00000 0.53013 -0.96683 67 2PX 0.00000 0.00000 -0.02656 0.00000 0.00000 68 2PY 0.29173 -0.12177 0.00000 0.21399 -0.17750 69 2PZ 0.01742 0.01267 0.00000 -0.00201 0.02583 70 3S -1.25124 1.22000 0.00000 -0.78920 4.41195 71 3PX 0.00000 0.00000 0.00983 0.00000 0.00000 72 3PY -0.75654 0.48028 0.00000 -0.64597 0.49311 73 3PZ -0.04535 -0.07398 0.00000 -0.04004 -0.04708 74 4XX 0.40937 -0.31769 0.00000 0.27652 -1.66739 75 4YY -0.60588 0.28652 0.00000 -0.54149 -1.35848 76 4ZZ 0.40859 -0.27103 0.00000 0.29272 -1.69219 77 4XY 0.00000 0.00000 -0.03294 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.10751 0.00000 0.00000 79 4YZ -0.02695 0.00718 0.00000 -0.11023 -0.01766 76 77 78 79 (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.89111 4.08429 4.37853 4.90048 1 1 S 1S 0.00000 0.15167 0.00000 0.01590 2 2S 0.00000 -0.71989 0.00000 0.11931 3 2PX 0.02582 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.04406 0.00000 5 2PZ 0.00000 -0.06169 0.00000 -0.07641 6 3S 0.00000 6.21485 0.00000 1.06805 7 3PX -0.41234 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.46883 0.00000 9 3PZ 0.00000 0.33447 0.00000 0.58853 10 4S 0.00000 -0.42990 0.00000 -4.26013 11 4PX -0.48804 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -1.57768 0.00000 13 4PZ 0.00000 -0.02545 0.00000 1.91412 14 5XX 0.00000 -2.82131 0.00000 -0.31415 15 5YY 0.00000 -3.05390 0.00000 -0.14851 16 5ZZ 0.00000 -2.73747 0.00000 -0.24867 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.23720 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.05337 0.00000 20 2 F 1S 0.00000 0.02157 -0.50781 -0.18382 21 2S 0.00000 -0.15488 -1.63106 -0.71100 22 2PX 0.04646 0.00000 0.00000 0.00000 23 2PY 0.00000 0.05912 0.20670 0.01720 24 2PZ 0.00000 -0.00954 -0.03229 0.01615 25 3S 0.00000 0.01948 6.59750 2.93268 26 3PX -0.08420 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.25464 -0.69064 -0.34018 28 3PZ 0.00000 0.02467 0.09413 -0.14216 29 4XX 0.00000 -0.04999 -2.10451 -0.75912 30 4YY 0.00000 0.40963 -1.88983 -0.68138 31 4ZZ 0.00000 -0.04436 -2.10139 -0.68836 32 4XY 0.10511 0.00000 0.00000 0.00000 33 4XZ 0.12679 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.03434 -0.02590 -0.02403 35 3 F 1S -0.43489 0.00603 0.00000 -0.56474 36 2S -1.13582 -0.14312 0.00000 -2.22058 37 2PX 0.15466 0.02043 0.00000 0.21684 38 2PY 0.00000 0.00000 0.02942 0.00000 39 2PZ -0.11453 -0.01998 0.00000 -0.08434 40 3S 5.00232 0.11510 0.00000 8.37959 41 3PX -0.42114 -0.18848 0.00000 -1.01644 42 3PY 0.00000 0.00000 0.04127 0.00000 43 3PZ 0.36628 0.15040 0.00000 0.43089 44 4XX -1.61442 0.18131 0.00000 -2.08619 45 4YY -1.84859 -0.08395 0.00000 -2.38015 46 4ZZ -1.71370 0.08053 0.00000 -2.26399 47 4XY 0.00000 0.00000 0.07756 0.00000 48 4XZ -0.17384 -0.21665 0.00000 -0.12437 49 4YZ 0.00000 0.00000 -0.03511 0.00000 50 4 F 1S 0.43489 0.00603 0.00000 -0.56474 51 2S 1.13582 -0.14312 0.00000 -2.22058 52 2PX 0.15466 -0.02043 0.00000 -0.21684 53 2PY 0.00000 0.00000 0.02942 0.00000 54 2PZ 0.11453 -0.01998 0.00000 -0.08434 55 3S -5.00232 0.11510 0.00000 8.37959 56 3PX -0.42114 0.18848 0.00000 1.01644 57 3PY 0.00000 0.00000 0.04127 0.00000 58 3PZ -0.36628 0.15040 0.00000 0.43089 59 4XX 1.61442 0.18131 0.00000 -2.08619 60 4YY 1.84859 -0.08395 0.00000 -2.38015 61 4ZZ 1.71370 0.08053 0.00000 -2.26399 62 4XY 0.00000 0.00000 -0.07756 0.00000 63 4XZ -0.17384 0.21665 0.00000 0.12437 64 4YZ 0.00000 0.00000 -0.03511 0.00000 65 5 F 1S 0.00000 0.02157 0.50781 -0.18382 66 2S 0.00000 -0.15488 1.63106 -0.71100 67 2PX 0.04646 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.05912 0.20670 -0.01720 69 2PZ 0.00000 -0.00954 0.03229 0.01615 70 3S 0.00000 0.01948 -6.59750 2.93268 71 3PX -0.08420 0.00000 0.00000 0.00000 72 3PY 0.00000 0.25464 -0.69064 0.34018 73 3PZ 0.00000 0.02467 -0.09413 -0.14216 74 4XX 0.00000 -0.04999 2.10451 -0.75912 75 4YY 0.00000 0.40963 1.88983 -0.68138 76 4ZZ 0.00000 -0.04436 2.10139 -0.68836 77 4XY -0.10511 0.00000 0.00000 0.00000 78 4XZ 0.12679 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.03434 -0.02590 0.02403 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15546 2 2S -0.60594 2.37228 3 2PX 0.00000 0.00000 2.02696 4 2PY 0.00000 0.00000 0.00000 2.03589 5 2PZ -0.01185 0.05642 0.00000 0.00000 2.06655 6 3S 0.06190 -0.51770 0.00000 0.00000 -0.12889 7 3PX 0.00000 0.00000 -0.09536 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12096 0.00000 9 3PZ 0.03342 -0.15649 0.00000 0.00000 -0.20724 10 4S 0.05094 -0.21314 0.00000 0.00000 -0.15621 11 4PX 0.00000 0.00000 -0.02768 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00985 0.00000 13 4PZ 0.01504 -0.06487 0.00000 0.00000 -0.05533 14 5XX 0.02359 -0.02291 0.00000 0.00000 0.00199 15 5YY 0.01733 0.00606 0.00000 0.00000 0.01553 16 5ZZ 0.02452 -0.02775 0.00000 0.00000 0.00173 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01806 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00461 0.00000 20 2 F 1S 0.00275 -0.01155 0.00000 0.00459 -0.00615 21 2S -0.00441 0.01818 0.00000 -0.00845 0.00634 22 2PX 0.00000 0.00000 -0.03866 0.00000 0.00000 23 2PY -0.00375 0.00928 0.00000 0.13128 -0.05395 24 2PZ -0.00736 0.03650 0.00000 -0.01738 -0.00338 25 3S -0.01940 0.08808 0.00000 0.00282 0.04842 26 3PX 0.00000 0.00000 -0.02486 0.00000 0.00000 27 3PY 0.00086 -0.01223 0.00000 0.09097 -0.04794 28 3PZ -0.00656 0.03173 0.00000 -0.01200 0.00159 29 4XX 0.00081 -0.00352 0.00000 0.00190 -0.00374 30 4YY 0.00271 -0.01237 0.00000 -0.01208 -0.00135 31 4ZZ 0.00105 -0.00464 0.00000 0.00195 -0.00415 32 4XY 0.00000 0.00000 0.00359 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00054 0.00000 0.00000 34 4YZ -0.00033 0.00161 0.00000 0.00094 0.00428 35 3 F 1S 0.00153 -0.00592 0.00450 0.00000 -0.00777 36 2S -0.00453 0.01638 -0.01403 0.00000 0.01004 37 2PX -0.01294 0.05595 0.07276 0.00000 -0.09725 38 2PY 0.00000 0.00000 0.00000 -0.02157 0.00000 39 2PZ 0.00293 -0.00677 -0.10202 0.00000 0.06359 40 3S -0.00928 0.04694 0.01449 0.00000 0.03118 41 3PX -0.00819 0.03198 0.04642 0.00000 -0.07014 42 3PY 0.00000 0.00000 0.00000 -0.01357 0.00000 43 3PZ -0.00050 0.00869 -0.06600 0.00000 0.04803 44 4XX 0.00090 -0.00541 -0.00511 0.00000 0.00620 45 4YY -0.00080 0.00255 -0.00077 0.00000 -0.00411 46 4ZZ 0.00053 -0.00372 -0.00778 0.00000 -0.00475 47 4XY 0.00000 0.00000 0.00000 0.00351 0.00000 48 4XZ -0.00110 0.00547 0.00745 0.00000 -0.00528 49 4YZ 0.00000 0.00000 0.00000 -0.00283 0.00000 50 4 F 1S 0.00153 -0.00592 -0.00450 0.00000 -0.00777 51 2S -0.00453 0.01638 0.01403 0.00000 0.01004 52 2PX 0.01294 -0.05595 0.07276 0.00000 0.09725 53 2PY 0.00000 0.00000 0.00000 -0.02157 0.00000 54 2PZ 0.00293 -0.00677 0.10202 0.00000 0.06359 55 3S -0.00928 0.04694 -0.01449 0.00000 0.03118 56 3PX 0.00819 -0.03198 0.04642 0.00000 0.07014 57 3PY 0.00000 0.00000 0.00000 -0.01357 0.00000 58 3PZ -0.00050 0.00869 0.06600 0.00000 0.04803 59 4XX 0.00090 -0.00541 0.00511 0.00000 0.00620 60 4YY -0.00080 0.00255 0.00077 0.00000 -0.00411 61 4ZZ 0.00053 -0.00372 0.00778 0.00000 -0.00475 62 4XY 0.00000 0.00000 0.00000 -0.00351 0.00000 63 4XZ 0.00110 -0.00547 0.00745 0.00000 0.00528 64 4YZ 0.00000 0.00000 0.00000 -0.00283 0.00000 65 5 F 1S 0.00275 -0.01155 0.00000 -0.00459 -0.00615 66 2S -0.00441 0.01818 0.00000 0.00845 0.00634 67 2PX 0.00000 0.00000 -0.03866 0.00000 0.00000 68 2PY 0.00375 -0.00928 0.00000 0.13128 0.05395 69 2PZ -0.00736 0.03650 0.00000 0.01738 -0.00338 70 3S -0.01940 0.08808 0.00000 -0.00282 0.04842 71 3PX 0.00000 0.00000 -0.02486 0.00000 0.00000 72 3PY -0.00086 0.01223 0.00000 0.09097 0.04794 73 3PZ -0.00656 0.03173 0.00000 0.01200 0.00159 74 4XX 0.00081 -0.00352 0.00000 -0.00190 -0.00374 75 4YY 0.00271 -0.01237 0.00000 0.01208 -0.00135 76 4ZZ 0.00105 -0.00464 0.00000 -0.00195 -0.00415 77 4XY 0.00000 0.00000 -0.00359 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00054 0.00000 0.00000 79 4YZ 0.00033 -0.00161 0.00000 0.00094 -0.00428 6 7 8 9 10 6 3S 1.56624 7 3PX 0.00000 0.39896 8 3PY 0.00000 0.00000 0.47080 9 3PZ 0.35050 0.00000 0.00000 0.70441 10 4S 0.45095 0.00000 0.00000 0.38659 0.33840 11 4PX 0.00000 0.04099 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00156 0.00000 0.00000 13 4PZ 0.15041 0.00000 0.00000 0.13060 0.07022 14 5XX -0.01254 0.00000 0.00000 -0.00039 -0.00622 15 5YY -0.07962 0.00000 0.00000 -0.03529 -0.06186 16 5ZZ -0.00892 0.00000 0.00000 -0.01113 0.02560 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06602 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02274 0.00000 0.00000 20 2 F 1S 0.04045 0.00000 0.00084 0.01592 0.01493 21 2S -0.07345 0.00000 0.00165 -0.02117 -0.02286 22 2PX 0.00000 0.09920 0.00000 0.00000 0.00000 23 2PY -0.03161 0.00000 -0.34457 0.15645 0.15736 24 2PZ -0.07994 0.00000 0.04160 -0.00211 -0.12867 25 3S -0.24384 0.00000 -0.05751 -0.11523 -0.11670 26 3PX 0.00000 0.06270 0.00000 0.00000 0.00000 27 3PY 0.03315 0.00000 -0.21675 0.13483 0.13678 28 3PZ -0.07087 0.00000 0.02709 -0.01502 -0.09927 29 4XX 0.00893 0.00000 -0.00023 0.00765 0.00671 30 4YY 0.02394 0.00000 0.02674 0.00036 0.00237 31 4ZZ 0.01136 0.00000 -0.00036 0.00873 0.00916 32 4XY 0.00000 -0.00547 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 34 4YZ -0.00378 0.00000 -0.00211 -0.00712 -0.00026 35 3 F 1S 0.03071 0.00039 0.00000 0.00878 0.00820 36 2S -0.07221 0.01362 0.00000 -0.01785 -0.01914 37 2PX -0.13444 -0.18700 0.00000 0.25209 0.02405 38 2PY 0.00000 0.00000 0.04884 0.00000 0.00000 39 2PZ 0.03271 0.26126 0.00000 -0.17098 -0.15644 40 3S -0.16150 -0.07762 0.00000 -0.01501 -0.06677 41 3PX -0.06507 -0.10391 0.00000 0.16287 0.02111 42 3PY 0.00000 0.00000 0.02711 0.00000 0.00000 43 3PZ -0.01717 0.15435 0.00000 -0.12120 -0.12376 44 4XX 0.01106 0.01157 0.00000 -0.01763 0.00101 45 4YY -0.00374 0.00443 0.00000 0.00158 0.00281 46 4ZZ 0.00956 0.01641 0.00000 0.00203 0.00082 47 4XY 0.00000 0.00000 -0.00499 0.00000 0.00000 48 4XZ -0.01060 -0.01301 0.00000 0.01216 0.00581 49 4YZ 0.00000 0.00000 0.00407 0.00000 0.00000 50 4 F 1S 0.03071 -0.00039 0.00000 0.00878 0.00820 51 2S -0.07221 -0.01362 0.00000 -0.01785 -0.01914 52 2PX 0.13444 -0.18700 0.00000 -0.25209 -0.02405 53 2PY 0.00000 0.00000 0.04884 0.00000 0.00000 54 2PZ 0.03271 -0.26126 0.00000 -0.17098 -0.15644 55 3S -0.16150 0.07762 0.00000 -0.01501 -0.06677 56 3PX 0.06507 -0.10391 0.00000 -0.16287 -0.02111 57 3PY 0.00000 0.00000 0.02711 0.00000 0.00000 58 3PZ -0.01717 -0.15435 0.00000 -0.12120 -0.12376 59 4XX 0.01106 -0.01157 0.00000 -0.01763 0.00101 60 4YY -0.00374 -0.00443 0.00000 0.00158 0.00281 61 4ZZ 0.00956 -0.01641 0.00000 0.00203 0.00082 62 4XY 0.00000 0.00000 0.00499 0.00000 0.00000 63 4XZ 0.01060 -0.01301 0.00000 -0.01216 -0.00581 64 4YZ 0.00000 0.00000 0.00407 0.00000 0.00000 65 5 F 1S 0.04045 0.00000 -0.00084 0.01592 0.01493 66 2S -0.07345 0.00000 -0.00165 -0.02117 -0.02286 67 2PX 0.00000 0.09920 0.00000 0.00000 0.00000 68 2PY 0.03161 0.00000 -0.34457 -0.15645 -0.15736 69 2PZ -0.07994 0.00000 -0.04160 -0.00211 -0.12867 70 3S -0.24384 0.00000 0.05751 -0.11523 -0.11670 71 3PX 0.00000 0.06270 0.00000 0.00000 0.00000 72 3PY -0.03315 0.00000 -0.21675 -0.13483 -0.13678 73 3PZ -0.07087 0.00000 -0.02709 -0.01502 -0.09927 74 4XX 0.00893 0.00000 0.00023 0.00765 0.00671 75 4YY 0.02394 0.00000 -0.02674 0.00036 0.00237 76 4ZZ 0.01136 0.00000 0.00036 0.00873 0.00916 77 4XY 0.00000 0.00547 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 79 4YZ 0.00378 0.00000 -0.00211 0.00712 0.00026 11 12 13 14 15 11 4PX 0.05422 12 4PY 0.00000 0.03245 13 4PZ 0.00000 0.00000 0.05346 14 5XX 0.00000 0.00000 0.01499 0.02327 15 5YY 0.00000 0.00000 -0.02669 -0.02205 0.05185 16 5ZZ 0.00000 0.00000 -0.00293 -0.00123 -0.01754 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01396 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00619 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00118 0.00576 0.00443 -0.01217 21 2S 0.00000 -0.00348 -0.01174 -0.01153 0.03090 22 2PX 0.11595 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.02782 0.06732 0.05695 -0.12667 24 2PZ 0.00000 0.08655 0.06620 -0.00235 0.02007 25 3S 0.00000 -0.02551 -0.02449 -0.00231 0.03889 26 3PX 0.07880 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.02430 0.05270 0.03842 -0.09302 28 3PZ 0.00000 0.06094 0.04334 -0.00199 0.01546 29 4XX 0.00000 0.00280 0.00096 -0.00025 -0.00064 30 4YY 0.00000 -0.00071 -0.00230 -0.00419 0.00637 31 4ZZ 0.00000 0.00266 0.00094 -0.00124 -0.00092 32 4XY -0.00437 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00088 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.00276 -0.00391 -0.00005 0.00005 35 3 F 1S 0.00659 0.00000 -0.00065 -0.00505 0.00470 36 2S -0.01491 0.00000 0.00427 0.01250 -0.01217 37 2PX 0.08159 0.00000 0.01719 0.00940 0.04643 38 2PY 0.00000 0.08565 0.00000 0.00000 0.00000 39 2PZ 0.04544 0.00000 0.02958 0.07695 -0.03056 40 3S -0.03668 0.00000 0.00974 0.01896 -0.00009 41 3PX 0.05809 0.00000 0.00989 0.00652 0.02978 42 3PY 0.00000 0.05276 0.00000 0.00000 0.00000 43 3PZ 0.02587 0.00000 0.01880 0.05478 -0.01675 44 4XX -0.00425 0.00000 -0.00215 -0.00190 -0.00319 45 4YY 0.00230 0.00000 -0.00201 -0.00118 0.00079 46 4ZZ 0.00326 0.00000 0.00323 0.00349 -0.00301 47 4XY 0.00000 -0.00125 0.00000 0.00000 0.00000 48 4XZ 0.00109 0.00000 -0.00128 -0.00261 0.00220 49 4YZ 0.00000 0.00188 0.00000 0.00000 0.00000 50 4 F 1S -0.00659 0.00000 -0.00065 -0.00505 0.00470 51 2S 0.01491 0.00000 0.00427 0.01250 -0.01217 52 2PX 0.08159 0.00000 -0.01719 -0.00940 -0.04643 53 2PY 0.00000 0.08565 0.00000 0.00000 0.00000 54 2PZ -0.04544 0.00000 0.02958 0.07695 -0.03056 55 3S 0.03668 0.00000 0.00974 0.01896 -0.00009 56 3PX 0.05809 0.00000 -0.00989 -0.00652 -0.02978 57 3PY 0.00000 0.05276 0.00000 0.00000 0.00000 58 3PZ -0.02587 0.00000 0.01880 0.05478 -0.01675 59 4XX 0.00425 0.00000 -0.00215 -0.00190 -0.00319 60 4YY -0.00230 0.00000 -0.00201 -0.00118 0.00079 61 4ZZ -0.00326 0.00000 0.00323 0.00349 -0.00301 62 4XY 0.00000 0.00125 0.00000 0.00000 0.00000 63 4XZ 0.00109 0.00000 0.00128 0.00261 -0.00220 64 4YZ 0.00000 0.00188 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 -0.00118 0.00576 0.00443 -0.01217 66 2S 0.00000 0.00348 -0.01174 -0.01153 0.03090 67 2PX 0.11595 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.02782 -0.06732 -0.05695 0.12667 69 2PZ 0.00000 -0.08655 0.06620 -0.00235 0.02007 70 3S 0.00000 0.02551 -0.02449 -0.00231 0.03889 71 3PX 0.07880 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.02430 -0.05270 -0.03842 0.09302 73 3PZ 0.00000 -0.06094 0.04334 -0.00199 0.01546 74 4XX 0.00000 -0.00280 0.00096 -0.00025 -0.00064 75 4YY 0.00000 0.00071 -0.00230 -0.00419 0.00637 76 4ZZ 0.00000 -0.00266 0.00094 -0.00124 -0.00092 77 4XY 0.00437 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00088 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.00276 0.00391 0.00005 -0.00005 16 17 18 19 20 16 5ZZ 0.01872 17 5XY 0.00000 0.01723 18 5XZ 0.00000 0.00000 0.02074 19 5YZ 0.00000 0.00000 0.00000 0.01553 20 2 F 1S 0.00533 0.00000 0.00000 0.00051 2.08619 21 2S -0.01026 0.00000 0.00000 0.00169 -0.21336 22 2PX 0.00000 0.06350 0.01839 0.00000 0.00000 23 2PY 0.05108 0.00000 0.00000 0.01511 -0.02082 24 2PZ -0.01181 0.00000 0.00000 0.06451 0.00197 25 3S -0.01472 0.00000 0.00000 -0.00529 -0.23313 26 3PX 0.00000 0.04839 0.01312 0.00000 0.00000 27 3PY 0.03729 0.00000 0.00000 0.01020 -0.00867 28 3PZ -0.00798 0.00000 0.00000 0.04851 0.00042 29 4XX 0.00010 0.00000 0.00000 0.00108 -0.01901 30 4YY -0.00252 0.00000 0.00000 0.00034 -0.02587 31 4ZZ 0.00114 0.00000 0.00000 0.00153 -0.01863 32 4XY 0.00000 -0.00360 -0.00035 0.00000 0.00000 33 4XZ 0.00000 -0.00018 0.00023 0.00000 0.00000 34 4YZ 0.00045 0.00000 0.00000 -0.00329 0.00005 35 3 F 1S 0.00016 0.00000 0.00862 0.00000 -0.00046 36 2S 0.00417 0.00000 -0.02281 0.00000 0.00023 37 2PX -0.05268 0.00000 0.07829 0.00000 -0.00433 38 2PY 0.00000 0.05084 0.00000 -0.03851 0.01285 39 2PZ -0.04274 0.00000 -0.02526 0.00000 -0.00189 40 3S -0.00833 0.00000 -0.01326 0.00000 -0.00001 41 3PX -0.03545 0.00000 0.04965 0.00000 -0.00290 42 3PY 0.00000 0.03827 0.00000 -0.02967 0.00864 43 3PZ -0.03282 0.00000 -0.01442 0.00000 -0.00231 44 4XX 0.00480 0.00000 -0.00486 0.00000 0.00015 45 4YY 0.00052 0.00000 -0.00020 0.00000 -0.00116 46 4ZZ -0.00126 0.00000 -0.00182 0.00000 -0.00012 47 4XY 0.00000 -0.00238 0.00000 0.00270 -0.00050 48 4XZ 0.00057 0.00000 0.00328 0.00000 -0.00022 49 4YZ 0.00000 0.00258 0.00000 -0.00123 0.00050 50 4 F 1S 0.00016 0.00000 -0.00862 0.00000 -0.00046 51 2S 0.00417 0.00000 0.02281 0.00000 0.00023 52 2PX 0.05268 0.00000 0.07829 0.00000 0.00433 53 2PY 0.00000 -0.05084 0.00000 -0.03851 0.01285 54 2PZ -0.04274 0.00000 0.02526 0.00000 -0.00189 55 3S -0.00833 0.00000 0.01326 0.00000 -0.00001 56 3PX 0.03545 0.00000 0.04965 0.00000 0.00290 57 3PY 0.00000 -0.03827 0.00000 -0.02967 0.00864 58 3PZ -0.03282 0.00000 0.01442 0.00000 -0.00231 59 4XX 0.00480 0.00000 0.00486 0.00000 0.00015 60 4YY 0.00052 0.00000 0.00020 0.00000 -0.00116 61 4ZZ -0.00126 0.00000 0.00182 0.00000 -0.00012 62 4XY 0.00000 -0.00238 0.00000 -0.00270 0.00050 63 4XZ -0.00057 0.00000 0.00328 0.00000 0.00022 64 4YZ 0.00000 -0.00258 0.00000 -0.00123 0.00050 65 5 F 1S 0.00533 0.00000 0.00000 -0.00051 0.00130 66 2S -0.01026 0.00000 0.00000 -0.00169 -0.00057 67 2PX 0.00000 -0.06350 0.01839 0.00000 0.00000 68 2PY -0.05108 0.00000 0.00000 0.01511 -0.01197 69 2PZ -0.01181 0.00000 0.00000 -0.06451 -0.01037 70 3S -0.01472 0.00000 0.00000 0.00529 -0.00819 71 3PX 0.00000 -0.04839 0.01312 0.00000 0.00000 72 3PY -0.03729 0.00000 0.00000 0.01020 -0.00940 73 3PZ -0.00798 0.00000 0.00000 -0.04851 -0.00766 74 4XX 0.00010 0.00000 0.00000 -0.00108 0.00092 75 4YY -0.00252 0.00000 0.00000 -0.00034 0.00127 76 4ZZ 0.00114 0.00000 0.00000 -0.00153 0.00112 77 4XY 0.00000 -0.00360 0.00035 0.00000 0.00000 78 4XZ 0.00000 0.00018 0.00023 0.00000 0.00000 79 4YZ -0.00045 0.00000 0.00000 -0.00329 0.00004 21 22 23 24 25 21 2S 0.55560 22 2PX 0.00000 0.83967 23 2PY 0.04231 0.00000 0.68560 24 2PZ 0.00605 0.00000 -0.00393 0.86048 25 3S 0.57830 0.00000 0.06592 -0.03036 0.65783 26 3PX 0.00000 0.59991 0.00000 0.00000 0.00000 27 3PY 0.01979 0.00000 0.47094 0.00209 0.02119 28 3PZ 0.00647 0.00000 -0.00581 0.61744 -0.01781 29 4XX 0.00593 0.00000 0.00513 0.00487 0.00206 30 4YY 0.02042 0.00000 -0.03941 0.00150 0.01398 31 4ZZ 0.00529 0.00000 0.00568 0.00742 0.00053 32 4XY 0.00000 -0.03384 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00383 0.00000 0.00000 0.00000 34 4YZ -0.00070 0.00000 -0.00066 -0.03306 0.00218 35 3 F 1S 0.00095 0.01139 -0.00539 -0.01077 -0.00128 36 2S -0.00182 -0.02629 0.02002 0.01848 0.00589 37 2PX 0.01222 0.02747 -0.07485 -0.05336 0.00873 38 2PY -0.02615 -0.05628 0.06835 0.03346 -0.06771 39 2PZ -0.00869 -0.06701 0.02505 0.01597 0.04545 40 3S -0.00156 -0.06462 0.00180 0.07286 0.02324 41 3PX 0.00840 0.02412 -0.05282 -0.05248 0.00330 42 3PY -0.01900 -0.02111 0.04728 -0.00265 -0.04168 43 3PZ -0.00449 -0.05845 0.01138 0.01836 0.03838 44 4XX -0.00061 -0.00374 0.00428 0.00188 -0.00161 45 4YY 0.00213 0.00593 -0.00093 -0.00716 0.00104 46 4ZZ -0.00032 -0.00340 0.00533 -0.00130 0.00001 47 4XY 0.00177 -0.00201 0.00132 0.00649 0.00210 48 4XZ 0.00112 0.00308 -0.00080 -0.00281 -0.00045 49 4YZ -0.00131 0.00463 -0.00073 0.00004 -0.00250 50 4 F 1S 0.00095 -0.01139 -0.00539 -0.01077 -0.00128 51 2S -0.00182 0.02629 0.02002 0.01848 0.00589 52 2PX -0.01222 0.02747 0.07485 0.05336 -0.00873 53 2PY -0.02615 0.05628 0.06835 0.03346 -0.06771 54 2PZ -0.00869 0.06701 0.02505 0.01597 0.04545 55 3S -0.00156 0.06462 0.00180 0.07286 0.02324 56 3PX -0.00840 0.02412 0.05282 0.05248 -0.00330 57 3PY -0.01900 0.02111 0.04728 -0.00265 -0.04168 58 3PZ -0.00449 0.05845 0.01138 0.01836 0.03838 59 4XX -0.00061 0.00374 0.00428 0.00188 -0.00161 60 4YY 0.00213 -0.00593 -0.00093 -0.00716 0.00104 61 4ZZ -0.00032 0.00340 0.00533 -0.00130 0.00001 62 4XY -0.00177 -0.00201 -0.00132 -0.00649 -0.00210 63 4XZ -0.00112 0.00308 0.00080 0.00281 0.00045 64 4YZ -0.00131 -0.00463 -0.00073 0.00004 -0.00250 65 5 F 1S -0.00057 0.00000 0.01197 -0.01037 -0.00819 66 2S 0.00197 0.00000 -0.02967 -0.00755 0.00913 67 2PX 0.00000 -0.01989 0.00000 0.00000 0.00000 68 2PY 0.02967 0.00000 -0.10645 0.04645 0.06123 69 2PZ -0.00755 0.00000 -0.04645 0.01653 0.12494 70 3S 0.00913 0.00000 -0.06123 0.12494 0.02370 71 3PX 0.00000 -0.02893 0.00000 0.00000 0.00000 72 3PY 0.02131 0.00000 -0.09367 0.05635 0.04583 73 3PZ -0.00578 0.00000 -0.03598 0.00101 0.09081 74 4XX -0.00057 0.00000 -0.00083 -0.01415 -0.00046 75 4YY -0.00149 0.00000 0.00019 -0.01278 -0.00137 76 4ZZ -0.00094 0.00000 0.00037 -0.01433 -0.00154 77 4XY 0.00000 -0.00262 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00028 0.00000 0.00000 0.00000 79 4YZ -0.00130 0.00000 0.00167 -0.00356 0.00245 26 27 28 29 30 26 3PX 0.42960 27 3PY 0.00000 0.32801 28 3PZ 0.00000 -0.00151 0.44389 29 4XX 0.00000 0.00444 0.00339 0.00064 30 4YY 0.00000 -0.02585 0.00129 0.00051 0.00421 31 4ZZ 0.00000 0.00502 0.00528 0.00066 0.00058 32 4XY -0.02442 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00259 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.00097 -0.02378 -0.00030 -0.00030 35 3 F 1S 0.00780 -0.00315 -0.00795 -0.00050 0.00069 36 2S -0.01880 0.01259 0.01385 0.00044 -0.00253 37 2PX 0.01558 -0.05519 -0.04124 0.00199 0.00318 38 2PY -0.02656 0.06348 0.01142 0.00511 -0.00684 39 2PZ -0.05590 0.00670 0.01225 -0.00275 -0.00583 40 3S -0.04341 -0.00499 0.05244 -0.00059 -0.00402 41 3PX 0.01399 -0.03805 -0.03946 0.00152 0.00278 42 3PY -0.00522 0.04265 -0.01071 0.00288 -0.00527 43 3PZ -0.04659 -0.00124 0.01386 -0.00217 -0.00446 44 4XX -0.00254 0.00349 0.00161 -0.00005 -0.00004 45 4YY 0.00403 -0.00051 -0.00501 0.00013 0.00024 46 4ZZ -0.00298 0.00385 -0.00106 0.00007 -0.00025 47 4XY -0.00198 0.00045 0.00521 0.00002 0.00015 48 4XZ 0.00233 -0.00041 -0.00207 0.00012 0.00014 49 4YZ 0.00386 0.00000 -0.00031 0.00009 -0.00003 50 4 F 1S -0.00780 -0.00315 -0.00795 -0.00050 0.00069 51 2S 0.01880 0.01259 0.01385 0.00044 -0.00253 52 2PX 0.01558 0.05519 0.04124 -0.00199 -0.00318 53 2PY 0.02656 0.06348 0.01142 0.00511 -0.00684 54 2PZ 0.05590 0.00670 0.01225 -0.00275 -0.00583 55 3S 0.04341 -0.00499 0.05244 -0.00059 -0.00402 56 3PX 0.01399 0.03805 0.03946 -0.00152 -0.00278 57 3PY 0.00522 0.04265 -0.01071 0.00288 -0.00527 58 3PZ 0.04659 -0.00124 0.01386 -0.00217 -0.00446 59 4XX 0.00254 0.00349 0.00161 -0.00005 -0.00004 60 4YY -0.00403 -0.00051 -0.00501 0.00013 0.00024 61 4ZZ 0.00298 0.00385 -0.00106 0.00007 -0.00025 62 4XY -0.00198 -0.00045 -0.00521 -0.00002 -0.00015 63 4XZ 0.00233 0.00041 0.00207 -0.00012 -0.00014 64 4YZ -0.00386 0.00000 -0.00031 0.00009 -0.00003 65 5 F 1S 0.00000 0.00940 -0.00766 0.00092 0.00127 66 2S 0.00000 -0.02131 -0.00578 -0.00057 -0.00149 67 2PX -0.02893 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.09367 0.03598 0.00083 -0.00019 69 2PZ 0.00000 -0.05635 0.00101 -0.01415 -0.01278 70 3S 0.00000 -0.04583 0.09081 -0.00046 -0.00137 71 3PX -0.03140 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.07951 0.04251 0.00042 0.00028 73 3PZ 0.00000 -0.04251 -0.00715 -0.01027 -0.00939 74 4XX 0.00000 -0.00042 -0.01027 -0.00013 0.00011 75 4YY 0.00000 -0.00028 -0.00939 0.00011 -0.00035 76 4ZZ 0.00000 0.00067 -0.01051 -0.00012 0.00008 77 4XY -0.00270 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00018 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00072 -0.00329 -0.00042 -0.00063 31 32 33 34 35 31 4ZZ 0.00081 32 4XY 0.00000 0.00149 33 4XZ 0.00000 -0.00010 0.00005 34 4YZ -0.00044 0.00000 0.00000 0.00144 35 3 F 1S -0.00027 -0.00057 0.00042 0.00039 2.08581 36 2S 0.00027 0.00167 -0.00067 -0.00096 -0.21680 37 2PX -0.00135 0.00049 0.00126 -0.00011 -0.02177 38 2PY 0.00285 -0.00446 -0.00390 0.00392 0.00000 39 2PZ -0.00832 0.00153 0.00095 0.00069 0.01713 40 3S -0.00161 0.00345 -0.00105 -0.00261 -0.22545 41 3PX -0.00079 0.00002 0.00091 0.00050 -0.01079 42 3PY 0.00128 -0.00389 -0.00264 0.00375 0.00000 43 3PZ -0.00629 0.00162 0.00056 0.00034 0.00738 44 4XX 0.00030 0.00008 -0.00008 0.00005 -0.02513 45 4YY 0.00017 -0.00023 0.00003 0.00023 -0.01941 46 4ZZ -0.00012 0.00009 0.00005 -0.00003 -0.02333 47 4XY 0.00012 0.00033 0.00012 -0.00046 0.00000 48 4XZ 0.00024 -0.00006 0.00002 0.00003 0.00446 49 4YZ 0.00003 -0.00042 -0.00009 0.00013 0.00000 50 4 F 1S -0.00027 0.00057 -0.00042 0.00039 0.00007 51 2S 0.00027 -0.00167 0.00067 -0.00096 -0.00094 52 2PX 0.00135 0.00049 0.00126 0.00011 0.00823 53 2PY 0.00285 0.00446 0.00390 0.00392 0.00000 54 2PZ -0.00832 -0.00153 -0.00095 0.00069 -0.01069 55 3S -0.00161 -0.00345 0.00105 -0.00261 -0.00035 56 3PX 0.00079 0.00002 0.00091 -0.00050 0.00482 57 3PY 0.00128 0.00389 0.00264 0.00375 0.00000 58 3PZ -0.00629 -0.00162 -0.00056 0.00034 -0.00833 59 4XX 0.00030 -0.00008 0.00008 0.00005 0.00032 60 4YY 0.00017 0.00023 -0.00003 0.00023 -0.00020 61 4ZZ -0.00012 -0.00009 -0.00005 -0.00003 -0.00122 62 4XY -0.00012 0.00033 0.00012 0.00046 0.00000 63 4XZ -0.00024 -0.00006 0.00002 -0.00003 -0.00024 64 4YZ 0.00003 0.00042 0.00009 0.00013 0.00000 65 5 F 1S 0.00112 0.00000 0.00000 -0.00004 -0.00046 66 2S -0.00094 0.00000 0.00000 0.00130 0.00095 67 2PX 0.00000 0.00262 -0.00028 0.00000 0.01139 68 2PY -0.00037 0.00000 0.00000 0.00167 0.00539 69 2PZ -0.01433 0.00000 0.00000 0.00356 -0.01077 70 3S -0.00154 0.00000 0.00000 -0.00245 -0.00128 71 3PX 0.00000 0.00270 -0.00018 0.00000 0.00780 72 3PY -0.00067 0.00000 0.00000 0.00072 0.00315 73 3PZ -0.01051 0.00000 0.00000 0.00329 -0.00795 74 4XX -0.00012 0.00000 0.00000 0.00042 -0.00050 75 4YY 0.00008 0.00000 0.00000 0.00063 0.00069 76 4ZZ -0.00001 0.00000 0.00000 0.00046 -0.00027 77 4XY 0.00000 0.00027 0.00004 0.00000 0.00057 78 4XZ 0.00000 -0.00004 -0.00002 0.00000 0.00042 79 4YZ -0.00046 0.00000 0.00000 0.00028 -0.00039 36 37 38 39 40 36 2S 0.57228 37 2PX 0.04024 0.72857 38 2PY 0.00000 0.00000 0.89370 39 2PZ -0.03365 0.10021 0.00000 0.77293 40 3S 0.57364 0.09145 0.00000 -0.07041 0.61988 41 3PX 0.02102 0.47863 0.00000 0.09009 0.04681 42 3PY 0.00000 0.00000 0.61006 0.00000 0.00000 43 3PZ -0.01672 0.09099 0.00000 0.52413 -0.03000 44 4XX 0.01901 -0.04213 0.00000 -0.01117 0.01363 45 4YY 0.00662 0.00358 0.00000 -0.00427 0.00407 46 4ZZ 0.01493 0.01011 0.00000 0.03573 0.01079 47 4XY 0.00000 0.00000 -0.02995 0.00000 0.00000 48 4XZ -0.00920 0.01505 0.00000 -0.02308 -0.00697 49 4YZ 0.00000 0.00000 0.02458 0.00000 0.00000 50 4 F 1S -0.00094 -0.00823 0.00000 -0.01069 -0.00035 51 2S 0.00002 0.01466 0.00000 0.00017 0.00634 52 2PX -0.01466 0.12312 0.00000 0.01833 -0.04995 53 2PY 0.00000 0.00000 -0.01254 0.00000 0.00000 54 2PZ 0.00017 -0.01833 0.00000 0.05196 0.11419 55 3S 0.00634 0.04995 0.00000 0.11419 0.00813 56 3PX -0.00676 0.08032 0.00000 0.02306 -0.03252 57 3PY 0.00000 0.00000 -0.01922 0.00000 0.00000 58 3PZ 0.00288 -0.00390 0.00000 0.06328 0.08040 59 4XX -0.00144 -0.00370 0.00000 -0.01105 -0.00473 60 4YY -0.00025 0.00020 0.00000 -0.00903 0.00006 61 4ZZ 0.00079 -0.00232 0.00000 -0.00904 0.00647 62 4XY 0.00000 0.00000 -0.00086 0.00000 0.00000 63 4XZ -0.00009 0.00393 0.00000 0.00565 0.00267 64 4YZ 0.00000 0.00000 -0.00276 0.00000 0.00000 65 5 F 1S 0.00023 -0.00433 -0.01285 -0.00189 -0.00001 66 2S -0.00182 0.01222 0.02615 -0.00869 -0.00156 67 2PX -0.02629 0.02747 0.05628 -0.06701 -0.06462 68 2PY -0.02002 0.07485 0.06835 -0.02505 -0.00180 69 2PZ 0.01848 -0.05336 -0.03346 0.01597 0.07286 70 3S 0.00589 0.00873 0.06771 0.04545 0.02324 71 3PX -0.01880 0.01558 0.02656 -0.05590 -0.04341 72 3PY -0.01259 0.05519 0.06348 -0.00670 0.00499 73 3PZ 0.01385 -0.04124 -0.01142 0.01225 0.05244 74 4XX 0.00044 0.00199 -0.00511 -0.00275 -0.00059 75 4YY -0.00253 0.00318 0.00684 -0.00583 -0.00402 76 4ZZ 0.00027 -0.00135 -0.00285 -0.00832 -0.00161 77 4XY -0.00167 -0.00049 -0.00446 -0.00153 -0.00345 78 4XZ -0.00067 0.00126 0.00390 0.00095 -0.00105 79 4YZ 0.00096 0.00011 0.00392 -0.00069 0.00261 41 42 43 44 45 41 3PX 0.31675 42 3PY 0.00000 0.41886 43 3PZ 0.07448 0.00000 0.35900 44 4XX -0.02769 0.00000 -0.00935 0.00379 45 4YY 0.00274 0.00000 -0.00337 0.00035 0.00061 46 4ZZ 0.00801 0.00000 0.02374 0.00012 0.00032 47 4XY 0.00000 -0.02105 0.00000 0.00000 0.00000 48 4XZ 0.00913 0.00000 -0.01517 -0.00109 0.00015 49 4YZ 0.00000 0.01710 0.00000 0.00000 0.00000 50 4 F 1S -0.00482 0.00000 -0.00833 0.00032 -0.00020 51 2S 0.00676 0.00000 0.00288 -0.00144 -0.00025 52 2PX 0.08032 0.00000 0.00390 0.00370 -0.00020 53 2PY 0.00000 -0.01922 0.00000 0.00000 0.00000 54 2PZ -0.02306 0.00000 0.06328 -0.01105 -0.00903 55 3S 0.03252 0.00000 0.08040 -0.00473 0.00006 56 3PX 0.05235 0.00000 0.00941 0.00266 0.00001 57 3PY 0.00000 -0.01963 0.00000 0.00000 0.00000 58 3PZ -0.00941 0.00000 0.06257 -0.00852 -0.00593 59 4XX -0.00266 0.00000 -0.00852 0.00101 0.00008 60 4YY -0.00001 0.00000 -0.00593 0.00008 0.00012 61 4ZZ -0.00235 0.00000 -0.00493 -0.00041 -0.00038 62 4XY 0.00000 -0.00068 0.00000 0.00000 0.00000 63 4XZ 0.00234 0.00000 0.00451 -0.00035 -0.00035 64 4YZ 0.00000 -0.00242 0.00000 0.00000 0.00000 65 5 F 1S -0.00290 -0.00864 -0.00231 0.00015 -0.00116 66 2S 0.00840 0.01900 -0.00449 -0.00061 0.00213 67 2PX 0.02412 0.02111 -0.05845 -0.00374 0.00593 68 2PY 0.05282 0.04728 -0.01138 -0.00428 0.00093 69 2PZ -0.05248 0.00265 0.01836 0.00188 -0.00716 70 3S 0.00330 0.04168 0.03838 -0.00161 0.00104 71 3PX 0.01399 0.00522 -0.04659 -0.00254 0.00403 72 3PY 0.03805 0.04265 0.00124 -0.00349 0.00051 73 3PZ -0.03946 0.01071 0.01386 0.00161 -0.00501 74 4XX 0.00152 -0.00288 -0.00217 -0.00005 0.00013 75 4YY 0.00278 0.00527 -0.00446 -0.00004 0.00024 76 4ZZ -0.00079 -0.00128 -0.00629 0.00030 0.00017 77 4XY -0.00002 -0.00389 -0.00162 -0.00008 0.00023 78 4XZ 0.00091 0.00264 0.00056 -0.00008 0.00003 79 4YZ -0.00050 0.00375 -0.00034 -0.00005 -0.00023 46 47 48 49 50 46 4ZZ 0.00265 47 4XY 0.00000 0.00122 48 4XZ -0.00124 0.00000 0.00144 49 4YZ 0.00000 -0.00093 0.00000 0.00080 50 4 F 1S -0.00122 0.00000 0.00024 0.00000 2.08581 51 2S 0.00079 0.00000 0.00009 0.00000 -0.21680 52 2PX 0.00232 0.00000 0.00393 0.00000 0.02177 53 2PY 0.00000 0.00086 0.00000 -0.00276 0.00000 54 2PZ -0.00904 0.00000 -0.00565 0.00000 0.01713 55 3S 0.00647 0.00000 -0.00267 0.00000 -0.22545 56 3PX 0.00235 0.00000 0.00234 0.00000 0.01079 57 3PY 0.00000 0.00068 0.00000 -0.00242 0.00000 58 3PZ -0.00493 0.00000 -0.00451 0.00000 0.00738 59 4XX -0.00041 0.00000 0.00035 0.00000 -0.02513 60 4YY -0.00038 0.00000 0.00035 0.00000 -0.01941 61 4ZZ -0.00078 0.00000 0.00003 0.00000 -0.02333 62 4XY 0.00000 -0.00010 0.00000 -0.00012 0.00000 63 4XZ -0.00003 0.00000 -0.00023 0.00000 -0.00446 64 4YZ 0.00000 0.00012 0.00000 -0.00021 0.00000 65 5 F 1S -0.00012 0.00050 -0.00022 -0.00050 -0.00046 66 2S -0.00032 -0.00177 0.00112 0.00131 0.00095 67 2PX -0.00340 0.00201 0.00308 -0.00463 -0.01139 68 2PY -0.00533 0.00132 0.00080 -0.00073 0.00539 69 2PZ -0.00130 -0.00649 -0.00281 -0.00004 -0.01077 70 3S 0.00001 -0.00210 -0.00045 0.00250 -0.00128 71 3PX -0.00298 0.00198 0.00233 -0.00386 -0.00780 72 3PY -0.00385 0.00045 0.00041 0.00000 0.00315 73 3PZ -0.00106 -0.00521 -0.00207 0.00031 -0.00795 74 4XX 0.00007 -0.00002 0.00012 -0.00009 -0.00050 75 4YY -0.00025 -0.00015 0.00014 0.00003 0.00069 76 4ZZ -0.00012 -0.00012 0.00024 -0.00003 -0.00027 77 4XY -0.00009 0.00033 0.00006 -0.00042 -0.00057 78 4XZ 0.00005 -0.00012 0.00002 0.00009 -0.00042 79 4YZ 0.00003 -0.00046 -0.00003 0.00013 -0.00039 51 52 53 54 55 51 2S 0.57228 52 2PX -0.04024 0.72857 53 2PY 0.00000 0.00000 0.89370 54 2PZ -0.03365 -0.10021 0.00000 0.77293 55 3S 0.57364 -0.09145 0.00000 -0.07041 0.61988 56 3PX -0.02102 0.47863 0.00000 -0.09009 -0.04681 57 3PY 0.00000 0.00000 0.61006 0.00000 0.00000 58 3PZ -0.01672 -0.09099 0.00000 0.52413 -0.03000 59 4XX 0.01901 0.04213 0.00000 -0.01117 0.01363 60 4YY 0.00662 -0.00358 0.00000 -0.00427 0.00407 61 4ZZ 0.01493 -0.01011 0.00000 0.03573 0.01079 62 4XY 0.00000 0.00000 0.02995 0.00000 0.00000 63 4XZ 0.00920 0.01505 0.00000 0.02308 0.00697 64 4YZ 0.00000 0.00000 0.02458 0.00000 0.00000 65 5 F 1S 0.00023 0.00433 -0.01285 -0.00189 -0.00001 66 2S -0.00182 -0.01222 0.02615 -0.00869 -0.00156 67 2PX 0.02629 0.02747 -0.05628 0.06701 0.06462 68 2PY -0.02002 -0.07485 0.06835 -0.02505 -0.00180 69 2PZ 0.01848 0.05336 -0.03346 0.01597 0.07286 70 3S 0.00589 -0.00873 0.06771 0.04545 0.02324 71 3PX 0.01880 0.01558 -0.02656 0.05590 0.04341 72 3PY -0.01259 -0.05519 0.06348 -0.00670 0.00499 73 3PZ 0.01385 0.04124 -0.01142 0.01225 0.05244 74 4XX 0.00044 -0.00199 -0.00511 -0.00275 -0.00059 75 4YY -0.00253 -0.00318 0.00684 -0.00583 -0.00402 76 4ZZ 0.00027 0.00135 -0.00285 -0.00832 -0.00161 77 4XY 0.00167 -0.00049 0.00446 0.00153 0.00345 78 4XZ 0.00067 0.00126 -0.00390 -0.00095 0.00105 79 4YZ 0.00096 -0.00011 0.00392 -0.00069 0.00261 56 57 58 59 60 56 3PX 0.31675 57 3PY 0.00000 0.41886 58 3PZ -0.07448 0.00000 0.35900 59 4XX 0.02769 0.00000 -0.00935 0.00379 60 4YY -0.00274 0.00000 -0.00337 0.00035 0.00061 61 4ZZ -0.00801 0.00000 0.02374 0.00012 0.00032 62 4XY 0.00000 0.02105 0.00000 0.00000 0.00000 63 4XZ 0.00913 0.00000 0.01517 0.00109 -0.00015 64 4YZ 0.00000 0.01710 0.00000 0.00000 0.00000 65 5 F 1S 0.00290 -0.00864 -0.00231 0.00015 -0.00116 66 2S -0.00840 0.01900 -0.00449 -0.00061 0.00213 67 2PX 0.02412 -0.02111 0.05845 0.00374 -0.00593 68 2PY -0.05282 0.04728 -0.01138 -0.00428 0.00093 69 2PZ 0.05248 0.00265 0.01836 0.00188 -0.00716 70 3S -0.00330 0.04168 0.03838 -0.00161 0.00104 71 3PX 0.01399 -0.00522 0.04659 0.00254 -0.00403 72 3PY -0.03805 0.04265 0.00124 -0.00349 0.00051 73 3PZ 0.03946 0.01071 0.01386 0.00161 -0.00501 74 4XX -0.00152 -0.00288 -0.00217 -0.00005 0.00013 75 4YY -0.00278 0.00527 -0.00446 -0.00004 0.00024 76 4ZZ 0.00079 -0.00128 -0.00629 0.00030 0.00017 77 4XY -0.00002 0.00389 0.00162 0.00008 -0.00023 78 4XZ 0.00091 -0.00264 -0.00056 0.00008 -0.00003 79 4YZ 0.00050 0.00375 -0.00034 -0.00005 -0.00023 61 62 63 64 65 61 4ZZ 0.00265 62 4XY 0.00000 0.00122 63 4XZ 0.00124 0.00000 0.00144 64 4YZ 0.00000 0.00093 0.00000 0.00080 65 5 F 1S -0.00012 -0.00050 0.00022 -0.00050 2.08619 66 2S -0.00032 0.00177 -0.00112 0.00131 -0.21336 67 2PX 0.00340 0.00201 0.00308 0.00463 0.00000 68 2PY -0.00533 -0.00132 -0.00080 -0.00073 0.02082 69 2PZ -0.00130 0.00649 0.00281 -0.00004 0.00197 70 3S 0.00001 0.00210 0.00045 0.00250 -0.23313 71 3PX 0.00298 0.00198 0.00233 0.00386 0.00000 72 3PY -0.00385 -0.00045 -0.00041 0.00000 0.00867 73 3PZ -0.00106 0.00521 0.00207 0.00031 0.00042 74 4XX 0.00007 0.00002 -0.00012 -0.00009 -0.01901 75 4YY -0.00025 0.00015 -0.00014 0.00003 -0.02587 76 4ZZ -0.00012 0.00012 -0.00024 -0.00003 -0.01863 77 4XY 0.00009 0.00033 0.00006 0.00042 0.00000 78 4XZ -0.00005 -0.00012 0.00002 -0.00009 0.00000 79 4YZ 0.00003 0.00046 0.00003 0.00013 -0.00005 66 67 68 69 70 66 2S 0.55560 67 2PX 0.00000 0.83967 68 2PY -0.04231 0.00000 0.68560 69 2PZ 0.00605 0.00000 0.00393 0.86048 70 3S 0.57830 0.00000 -0.06592 -0.03036 0.65783 71 3PX 0.00000 0.59991 0.00000 0.00000 0.00000 72 3PY -0.01979 0.00000 0.47094 -0.00209 -0.02119 73 3PZ 0.00647 0.00000 0.00581 0.61744 -0.01781 74 4XX 0.00593 0.00000 -0.00513 0.00487 0.00206 75 4YY 0.02042 0.00000 0.03941 0.00150 0.01398 76 4ZZ 0.00529 0.00000 -0.00568 0.00742 0.00053 77 4XY 0.00000 0.03384 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00383 0.00000 0.00000 0.00000 79 4YZ 0.00070 0.00000 -0.00066 0.03306 -0.00218 71 72 73 74 75 71 3PX 0.42960 72 3PY 0.00000 0.32801 73 3PZ 0.00000 0.00151 0.44389 74 4XX 0.00000 -0.00444 0.00339 0.00064 75 4YY 0.00000 0.02585 0.00129 0.00051 0.00421 76 4ZZ 0.00000 -0.00502 0.00528 0.00066 0.00058 77 4XY 0.02442 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00259 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.00097 0.02378 0.00030 0.00030 76 77 78 79 76 4ZZ 0.00081 77 4XY 0.00000 0.00149 78 4XZ 0.00000 0.00010 0.00005 79 4YZ 0.00044 0.00000 0.00000 0.00144 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15546 2 2S -0.15920 2.37228 3 2PX 0.00000 0.00000 2.02696 4 2PY 0.00000 0.00000 0.00000 2.03589 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06655 6 3S 0.00063 -0.16712 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02961 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03756 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06435 10 4S 0.00165 -0.05309 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00193 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00069 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00385 14 5XX 0.00006 -0.00358 0.00000 0.00000 0.00000 15 5YY 0.00004 0.00095 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00434 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00001 0.00000 -0.00016 -0.00001 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00004 0.00195 0.00000 0.00005 -0.00007 26 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 27 3PY -0.00001 0.00089 0.00000 -0.00467 -0.00022 28 3PZ 0.00000 0.00017 0.00000 -0.00005 0.00001 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00024 0.00000 -0.00030 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00001 -0.00001 0.00000 -0.00001 37 2PX 0.00000 -0.00005 -0.00009 0.00000 -0.00012 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.00001 -0.00012 0.00000 -0.00005 40 3S -0.00003 0.00138 0.00026 0.00000 -0.00046 41 3PX 0.00007 -0.00230 -0.00148 0.00000 -0.00255 42 3PY 0.00000 0.00000 0.00000 -0.00018 0.00000 43 3PZ 0.00000 0.00051 -0.00240 0.00000 -0.00079 44 4XX 0.00000 -0.00010 -0.00008 0.00000 -0.00011 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 -0.00005 -0.00011 0.00000 0.00003 47 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 48 4XZ 0.00000 -0.00013 -0.00018 0.00000 -0.00009 49 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00001 -0.00001 0.00000 -0.00001 52 2PX 0.00000 -0.00005 -0.00009 0.00000 -0.00012 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 -0.00001 -0.00012 0.00000 -0.00005 55 3S -0.00003 0.00138 0.00026 0.00000 -0.00046 56 3PX 0.00007 -0.00230 -0.00148 0.00000 -0.00255 57 3PY 0.00000 0.00000 0.00000 -0.00018 0.00000 58 3PZ 0.00000 0.00051 -0.00240 0.00000 -0.00079 59 4XX 0.00000 -0.00010 -0.00008 0.00000 -0.00011 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 -0.00005 -0.00011 0.00000 0.00003 62 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 63 4XZ 0.00000 -0.00013 -0.00018 0.00000 -0.00009 64 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00001 0.00000 -0.00016 -0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00004 0.00195 0.00000 0.00005 -0.00007 71 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 72 3PY -0.00001 0.00089 0.00000 -0.00467 -0.00022 73 3PZ 0.00000 0.00017 0.00000 -0.00005 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 -0.00024 0.00000 -0.00030 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 6 7 8 9 10 6 3S 1.56624 7 3PX 0.00000 0.39896 8 3PY 0.00000 0.00000 0.47080 9 3PZ 0.00000 0.00000 0.00000 0.70441 10 4S 0.37353 0.00000 0.00000 0.00000 0.33840 11 4PX 0.00000 0.02597 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00099 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.08273 0.00000 14 5XX -0.00915 0.00000 0.00000 0.00000 -0.00371 15 5YY -0.05810 0.00000 0.00000 0.00000 -0.03693 16 5ZZ -0.00651 0.00000 0.00000 0.00000 0.01528 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00026 0.00000 0.00001 -0.00002 0.00036 21 2S -0.00398 0.00000 0.00019 0.00019 -0.00330 22 2PX 0.00000 0.00236 0.00000 0.00000 0.00000 23 2PY 0.00187 0.00000 0.03844 0.00158 -0.01008 24 2PZ -0.00035 0.00000 0.00042 -0.00005 -0.00062 25 3S -0.04458 0.00000 -0.01622 0.00243 -0.03868 26 3PX 0.00000 0.00938 0.00000 0.00000 0.00000 27 3PY -0.01100 0.00000 0.08639 0.00552 -0.04215 28 3PZ -0.00176 0.00000 0.00111 -0.00220 -0.00228 29 4XX 0.00062 0.00000 -0.00003 -0.00008 0.00133 30 4YY 0.00499 0.00000 0.00882 -0.00001 0.00061 31 4ZZ 0.00079 0.00000 -0.00005 -0.00001 0.00182 32 4XY 0.00000 0.00058 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 34 4YZ 0.00007 0.00000 0.00007 0.00074 0.00000 35 3 F 1S 0.00027 0.00001 0.00000 -0.00012 0.00022 36 2S -0.00499 0.00153 0.00000 0.00163 -0.00304 37 2PX 0.00759 0.01255 0.00000 0.02002 -0.00126 38 2PY 0.00000 0.00000 0.00150 0.00000 0.00000 39 2PZ 0.00150 0.02075 0.00000 0.00575 -0.00666 40 3S -0.03449 -0.01921 0.00000 0.00301 -0.02397 41 3PX 0.01869 0.01890 0.00000 0.04737 -0.00523 42 3PY 0.00000 0.00000 0.00479 0.00000 0.00000 43 3PZ -0.00400 0.04489 0.00000 0.00717 -0.02488 44 4XX 0.00200 0.00204 0.00000 0.00418 0.00025 45 4YY -0.00032 0.00055 0.00000 -0.00016 0.00061 46 4ZZ 0.00142 0.00385 0.00000 -0.00020 0.00020 47 4XY 0.00000 0.00000 0.00050 0.00000 0.00000 48 4XZ 0.00141 0.00202 0.00000 0.00111 -0.00029 49 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 50 4 F 1S 0.00027 0.00001 0.00000 -0.00012 0.00022 51 2S -0.00499 0.00153 0.00000 0.00163 -0.00304 52 2PX 0.00759 0.01255 0.00000 0.02002 -0.00126 53 2PY 0.00000 0.00000 0.00150 0.00000 0.00000 54 2PZ 0.00150 0.02075 0.00000 0.00575 -0.00666 55 3S -0.03449 -0.01921 0.00000 0.00301 -0.02397 56 3PX 0.01869 0.01890 0.00000 0.04737 -0.00523 57 3PY 0.00000 0.00000 0.00479 0.00000 0.00000 58 3PZ -0.00400 0.04489 0.00000 0.00717 -0.02488 59 4XX 0.00200 0.00204 0.00000 0.00418 0.00025 60 4YY -0.00032 0.00055 0.00000 -0.00016 0.00061 61 4ZZ 0.00142 0.00385 0.00000 -0.00020 0.00020 62 4XY 0.00000 0.00000 0.00050 0.00000 0.00000 63 4XZ 0.00141 0.00202 0.00000 0.00111 -0.00029 64 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 65 5 F 1S 0.00026 0.00000 0.00001 -0.00002 0.00036 66 2S -0.00398 0.00000 0.00019 0.00019 -0.00330 67 2PX 0.00000 0.00236 0.00000 0.00000 0.00000 68 2PY 0.00187 0.00000 0.03844 0.00158 -0.01008 69 2PZ -0.00035 0.00000 0.00042 -0.00005 -0.00062 70 3S -0.04458 0.00000 -0.01622 0.00243 -0.03868 71 3PX 0.00000 0.00938 0.00000 0.00000 0.00000 72 3PY -0.01100 0.00000 0.08639 0.00552 -0.04215 73 3PZ -0.00176 0.00000 0.00111 -0.00220 -0.00228 74 4XX 0.00062 0.00000 -0.00003 -0.00008 0.00133 75 4YY 0.00499 0.00000 0.00882 -0.00001 0.00061 76 4ZZ 0.00079 0.00000 -0.00005 -0.00001 0.00182 77 4XY 0.00000 0.00058 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00007 0.00000 0.00007 0.00074 0.00000 11 12 13 14 15 11 4PX 0.05422 12 4PY 0.00000 0.03245 13 4PZ 0.00000 0.00000 0.05346 14 5XX 0.00000 0.00000 0.00000 0.02327 15 5YY 0.00000 0.00000 0.00000 -0.00735 0.05185 16 5ZZ 0.00000 0.00000 0.00000 -0.00041 -0.00585 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00006 -0.00002 0.00000 -0.00009 21 2S 0.00000 -0.00099 0.00025 -0.00006 0.00274 22 2PX 0.00689 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00191 0.00064 -0.00043 0.01517 24 2PZ 0.00000 0.00083 0.00389 0.00000 0.00023 25 3S 0.00000 -0.01374 0.00098 -0.00016 0.00953 26 3PX 0.02252 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00523 0.00197 -0.00650 0.03813 28 3PZ 0.00000 0.00228 0.01226 -0.00003 0.00069 29 4XX 0.00000 0.00104 -0.00003 -0.00001 -0.00006 30 4YY 0.00000 -0.00026 0.00008 -0.00026 0.00231 31 4ZZ 0.00000 0.00099 -0.00002 -0.00001 -0.00008 32 4XY 0.00041 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00002 0.00037 0.00000 0.00000 35 3 F 1S 0.00028 0.00000 0.00002 -0.00004 0.00000 36 2S -0.00348 0.00000 -0.00081 0.00094 -0.00009 37 2PX -0.00100 0.00000 0.00109 -0.00057 -0.00039 38 2PY 0.00000 0.00561 0.00000 0.00000 0.00000 39 2PZ 0.00287 0.00000 0.00042 0.00608 -0.00021 40 3S -0.01590 0.00000 -0.00342 0.00389 -0.00001 41 3PX 0.00059 0.00000 0.00240 -0.00130 -0.00461 42 3PY 0.00000 0.01632 0.00000 0.00000 0.00000 43 3PZ 0.00628 0.00000 0.00212 0.01645 -0.00210 44 4XX -0.00112 0.00000 0.00062 -0.00026 -0.00017 45 4YY 0.00070 0.00000 0.00050 -0.00009 0.00003 46 4ZZ 0.00110 0.00000 -0.00065 0.00080 -0.00012 47 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 48 4XZ -0.00001 0.00000 0.00003 0.00050 -0.00012 49 4YZ 0.00000 0.00012 0.00000 0.00000 0.00000 50 4 F 1S 0.00028 0.00000 0.00002 -0.00004 0.00000 51 2S -0.00348 0.00000 -0.00081 0.00094 -0.00009 52 2PX -0.00100 0.00000 0.00109 -0.00057 -0.00039 53 2PY 0.00000 0.00561 0.00000 0.00000 0.00000 54 2PZ 0.00287 0.00000 0.00042 0.00608 -0.00021 55 3S -0.01590 0.00000 -0.00342 0.00389 -0.00001 56 3PX 0.00059 0.00000 0.00240 -0.00130 -0.00461 57 3PY 0.00000 0.01632 0.00000 0.00000 0.00000 58 3PZ 0.00628 0.00000 0.00212 0.01645 -0.00210 59 4XX -0.00112 0.00000 0.00062 -0.00026 -0.00017 60 4YY 0.00070 0.00000 0.00050 -0.00009 0.00003 61 4ZZ 0.00110 0.00000 -0.00065 0.00080 -0.00012 62 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 63 4XZ -0.00001 0.00000 0.00003 0.00050 -0.00012 64 4YZ 0.00000 0.00012 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00006 -0.00002 0.00000 -0.00009 66 2S 0.00000 -0.00099 0.00025 -0.00006 0.00274 67 2PX 0.00689 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00191 0.00064 -0.00043 0.01517 69 2PZ 0.00000 0.00083 0.00389 0.00000 0.00023 70 3S 0.00000 -0.01374 0.00098 -0.00016 0.00953 71 3PX 0.02252 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00523 0.00197 -0.00650 0.03813 73 3PZ 0.00000 0.00228 0.01226 -0.00003 0.00069 74 4XX 0.00000 0.00104 -0.00003 -0.00001 -0.00006 75 4YY 0.00000 -0.00026 0.00008 -0.00026 0.00231 76 4ZZ 0.00000 0.00099 -0.00002 -0.00001 -0.00008 77 4XY 0.00041 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00002 0.00037 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01872 17 5XY 0.00000 0.01723 18 5XZ 0.00000 0.00000 0.02074 19 5YZ 0.00000 0.00000 0.00000 0.01553 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.08619 21 2S -0.00005 0.00000 0.00000 -0.00002 -0.05212 22 2PX 0.00000 0.00180 -0.00004 0.00000 0.00000 23 2PY -0.00043 0.00000 0.00000 0.00025 0.00000 24 2PZ 0.00002 0.00000 0.00000 0.00174 0.00000 25 3S -0.00104 0.00000 0.00000 0.00012 -0.04001 26 3PX 0.00000 0.00781 -0.00016 0.00000 0.00000 27 3PY -0.00639 0.00000 0.00000 0.00044 0.00000 28 3PZ 0.00001 0.00000 0.00000 0.00763 0.00000 29 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00044 30 4YY -0.00016 0.00000 0.00000 -0.00002 -0.00060 31 4ZZ 0.00003 0.00000 0.00000 0.00001 -0.00043 32 4XY 0.00000 0.00060 -0.00001 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 35 3 F 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 36 2S 0.00022 0.00000 0.00219 0.00000 0.00000 37 2PX 0.00353 0.00000 0.00780 0.00000 0.00000 38 2PY 0.00000 0.00160 0.00000 0.00098 0.00000 39 2PZ -0.00106 0.00000 0.00177 0.00000 0.00000 40 3S -0.00137 0.00000 0.00222 0.00000 0.00000 41 3PX 0.01051 0.00000 0.00909 0.00000 0.00000 42 3PY 0.00000 0.00565 0.00000 0.00355 0.00001 43 3PZ -0.00336 0.00000 0.00141 0.00000 0.00000 44 4XX 0.00106 0.00000 0.00107 0.00000 0.00000 45 4YY 0.00003 0.00000 0.00002 0.00000 0.00000 46 4ZZ -0.00007 0.00000 0.00023 0.00000 0.00000 47 4XY 0.00000 0.00026 0.00000 0.00033 0.00000 48 4XZ -0.00006 0.00000 0.00058 0.00000 0.00000 49 4YZ 0.00000 0.00031 0.00000 0.00007 0.00000 50 4 F 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 51 2S 0.00022 0.00000 0.00219 0.00000 0.00000 52 2PX 0.00353 0.00000 0.00780 0.00000 0.00000 53 2PY 0.00000 0.00160 0.00000 0.00098 0.00000 54 2PZ -0.00106 0.00000 0.00177 0.00000 0.00000 55 3S -0.00137 0.00000 0.00222 0.00000 0.00000 56 3PX 0.01051 0.00000 0.00909 0.00000 0.00000 57 3PY 0.00000 0.00565 0.00000 0.00355 0.00001 58 3PZ -0.00336 0.00000 0.00141 0.00000 0.00000 59 4XX 0.00106 0.00000 0.00107 0.00000 0.00000 60 4YY 0.00003 0.00000 0.00002 0.00000 0.00000 61 4ZZ -0.00007 0.00000 0.00023 0.00000 0.00000 62 4XY 0.00000 0.00026 0.00000 0.00033 0.00000 63 4XZ -0.00006 0.00000 0.00058 0.00000 0.00000 64 4YZ 0.00000 0.00031 0.00000 0.00007 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00005 0.00000 0.00000 -0.00002 0.00000 67 2PX 0.00000 0.00180 -0.00004 0.00000 0.00000 68 2PY -0.00043 0.00000 0.00000 0.00025 0.00000 69 2PZ 0.00002 0.00000 0.00000 0.00174 0.00000 70 3S -0.00104 0.00000 0.00000 0.00012 0.00000 71 3PX 0.00000 0.00781 -0.00016 0.00000 0.00000 72 3PY -0.00639 0.00000 0.00000 0.00044 0.00000 73 3PZ 0.00001 0.00000 0.00000 0.00763 0.00000 74 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YY -0.00016 0.00000 0.00000 -0.00002 0.00000 76 4ZZ 0.00003 0.00000 0.00000 0.00001 0.00000 77 4XY 0.00000 0.00060 -0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 21 22 23 24 25 21 2S 0.55560 22 2PX 0.00000 0.83967 23 2PY 0.00000 0.00000 0.68560 24 2PZ 0.00000 0.00000 0.00000 0.86048 25 3S 0.44154 0.00000 0.00000 0.00000 0.65783 26 3PX 0.00000 0.29966 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.23524 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.30842 0.00000 29 4XX 0.00265 0.00000 0.00000 0.00000 0.00146 30 4YY 0.00914 0.00000 0.00000 0.00000 0.00991 31 4ZZ 0.00237 0.00000 0.00000 0.00000 0.00037 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00003 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00034 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00012 40 3S -0.00001 -0.00024 -0.00001 -0.00020 0.00090 41 3PX -0.00009 -0.00014 -0.00060 -0.00031 -0.00018 42 3PY -0.00027 -0.00024 -0.00060 0.00002 -0.00304 43 3PZ -0.00003 -0.00035 -0.00009 -0.00003 0.00148 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 45 4YY 0.00000 0.00001 0.00000 0.00001 0.00003 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00001 -0.00005 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00003 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00034 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00012 55 3S -0.00001 -0.00024 -0.00001 -0.00020 0.00090 56 3PX -0.00009 -0.00014 -0.00060 -0.00031 -0.00018 57 3PY -0.00027 -0.00024 -0.00060 0.00002 -0.00304 58 3PZ -0.00003 -0.00035 -0.00009 -0.00003 0.00148 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 60 4YY 0.00000 0.00001 0.00000 0.00001 0.00003 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00001 -0.00005 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 0.00002 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00001 0.00000 0.00014 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.42960 27 3PY 0.00000 0.32801 28 3PZ 0.00000 0.00000 0.44389 29 4XX 0.00000 0.00000 0.00000 0.00064 30 4YY 0.00000 0.00000 0.00000 0.00017 0.00421 31 4ZZ 0.00000 0.00000 0.00000 0.00022 0.00019 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 36 2S -0.00020 -0.00018 -0.00010 0.00000 0.00000 37 2PX -0.00009 -0.00063 -0.00025 0.00000 0.00000 38 2PY -0.00030 -0.00080 -0.00009 0.00000 -0.00001 39 2PZ -0.00034 -0.00005 -0.00002 0.00000 0.00000 40 3S -0.00235 0.00036 -0.00202 -0.00001 -0.00010 41 3PX -0.00052 -0.00388 -0.00212 -0.00003 -0.00014 42 3PY -0.00053 -0.00421 0.00078 0.00013 -0.00025 43 3PZ -0.00251 0.00009 0.00001 -0.00005 -0.00016 44 4XX -0.00005 -0.00016 -0.00004 0.00000 0.00000 45 4YY 0.00020 0.00002 0.00017 0.00000 0.00000 46 4ZZ -0.00007 -0.00013 0.00001 0.00000 0.00000 47 4XY 0.00005 0.00002 0.00016 0.00000 0.00000 48 4XZ -0.00003 -0.00001 -0.00001 0.00000 0.00000 49 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 51 2S -0.00020 -0.00018 -0.00010 0.00000 0.00000 52 2PX -0.00009 -0.00063 -0.00025 0.00000 0.00000 53 2PY -0.00030 -0.00080 -0.00009 0.00000 -0.00001 54 2PZ -0.00034 -0.00005 -0.00002 0.00000 0.00000 55 3S -0.00235 0.00036 -0.00202 -0.00001 -0.00010 56 3PX -0.00052 -0.00388 -0.00212 -0.00003 -0.00014 57 3PY -0.00053 -0.00421 0.00078 0.00013 -0.00025 58 3PZ -0.00251 0.00009 0.00001 -0.00005 -0.00016 59 4XX -0.00005 -0.00016 -0.00004 0.00000 0.00000 60 4YY 0.00020 0.00002 0.00017 0.00000 0.00000 61 4ZZ -0.00007 -0.00013 0.00001 0.00000 0.00000 62 4XY 0.00005 0.00002 0.00016 0.00000 0.00000 63 4XZ -0.00003 -0.00001 -0.00001 0.00000 0.00000 64 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00014 0.00000 0.00000 0.00000 71 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00086 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00081 32 4XY 0.00000 0.00149 33 4XZ 0.00000 0.00000 0.00005 34 4YZ 0.00000 0.00000 0.00000 0.00144 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08581 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05297 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00002 -0.00008 0.00001 -0.00004 -0.03869 41 3PX 0.00002 0.00000 0.00001 -0.00002 0.00000 42 3PY 0.00004 0.00018 0.00008 0.00012 0.00000 43 3PZ -0.00005 -0.00005 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00058 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00054 47 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00002 -0.00008 0.00001 -0.00004 0.00000 56 3PX 0.00002 0.00000 0.00001 -0.00002 0.00000 57 3PY 0.00004 0.00018 0.00008 0.00012 0.00000 58 3PZ -0.00005 -0.00005 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.57228 37 2PX 0.00000 0.72857 38 2PY 0.00000 0.00000 0.89370 39 2PZ 0.00000 0.00000 0.00000 0.77293 40 3S 0.43798 0.00000 0.00000 0.00000 0.61988 41 3PX 0.00000 0.23908 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30473 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.26181 0.00000 44 4XX 0.00851 0.00000 0.00000 0.00000 0.00966 45 4YY 0.00296 0.00000 0.00000 0.00000 0.00288 46 4ZZ 0.00668 0.00000 0.00000 0.00000 0.00765 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00001 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00013 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 -0.00013 0.00000 0.00000 0.00016 56 3PX -0.00005 -0.00086 0.00000 0.00000 -0.00180 57 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00024 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 70 3S 0.00003 -0.00003 -0.00034 0.00012 0.00090 71 3PX -0.00020 -0.00009 -0.00030 -0.00034 -0.00235 72 3PY -0.00018 -0.00063 -0.00080 -0.00005 0.00036 73 3PZ -0.00010 -0.00025 -0.00009 -0.00002 -0.00202 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00010 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 77 4XY 0.00000 0.00000 0.00001 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 41 42 43 44 45 41 3PX 0.31675 42 3PY 0.00000 0.41886 43 3PZ 0.00000 0.00000 0.35900 44 4XX 0.00000 0.00000 0.00000 0.00379 45 4YY 0.00000 0.00000 0.00000 0.00012 0.00061 46 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00011 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00005 0.00000 0.00000 0.00000 0.00000 52 2PX -0.00086 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00006 0.00000 0.00000 55 3S -0.00180 0.00000 0.00000 -0.00009 0.00000 56 3PX -0.00709 0.00000 0.00000 0.00016 0.00000 57 3PY 0.00000 -0.00039 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00124 0.00000 0.00000 59 4XX 0.00016 0.00000 0.00000 0.00001 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00009 -0.00027 -0.00003 0.00000 0.00000 67 2PX -0.00014 -0.00024 -0.00035 0.00000 0.00001 68 2PY -0.00060 -0.00060 -0.00009 0.00000 0.00000 69 2PZ -0.00031 0.00002 -0.00003 0.00000 0.00001 70 3S -0.00018 -0.00304 0.00148 -0.00003 0.00003 71 3PX -0.00052 -0.00053 -0.00251 -0.00005 0.00020 72 3PY -0.00388 -0.00421 0.00009 -0.00016 0.00002 73 3PZ -0.00212 0.00078 0.00001 -0.00004 0.00017 74 4XX -0.00003 0.00013 -0.00005 0.00000 0.00000 75 4YY -0.00014 -0.00025 -0.00016 0.00000 0.00000 76 4ZZ 0.00002 0.00004 -0.00005 0.00000 0.00000 77 4XY 0.00000 0.00018 -0.00005 0.00000 0.00000 78 4XZ 0.00001 0.00008 0.00000 0.00000 0.00000 79 4YZ -0.00002 0.00012 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00265 47 4XY 0.00000 0.00122 48 4XZ 0.00000 0.00000 0.00144 49 4YZ 0.00000 0.00000 0.00000 0.00080 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08581 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05297 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00002 0.00000 0.00000 0.00000 -0.03869 56 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00058 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00054 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 0.00001 -0.00004 0.00000 71 3PX -0.00007 0.00005 -0.00003 0.00012 0.00001 72 3PY -0.00013 0.00002 -0.00001 0.00000 0.00000 73 3PZ 0.00001 0.00016 -0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.57228 52 2PX 0.00000 0.72857 53 2PY 0.00000 0.00000 0.89370 54 2PZ 0.00000 0.00000 0.00000 0.77293 55 3S 0.43798 0.00000 0.00000 0.00000 0.61988 56 3PX 0.00000 0.23908 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30473 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.26181 0.00000 59 4XX 0.00851 0.00000 0.00000 0.00000 0.00966 60 4YY 0.00296 0.00000 0.00000 0.00000 0.00288 61 4ZZ 0.00668 0.00000 0.00000 0.00000 0.00765 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00024 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 70 3S 0.00003 -0.00003 -0.00034 0.00012 0.00090 71 3PX -0.00020 -0.00009 -0.00030 -0.00034 -0.00235 72 3PY -0.00018 -0.00063 -0.00080 -0.00005 0.00036 73 3PZ -0.00010 -0.00025 -0.00009 -0.00002 -0.00202 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00010 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 77 4XY 0.00000 0.00000 0.00001 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 56 57 58 59 60 56 3PX 0.31675 57 3PY 0.00000 0.41886 58 3PZ 0.00000 0.00000 0.35900 59 4XX 0.00000 0.00000 0.00000 0.00379 60 4YY 0.00000 0.00000 0.00000 0.00012 0.00061 61 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00011 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00009 -0.00027 -0.00003 0.00000 0.00000 67 2PX -0.00014 -0.00024 -0.00035 0.00000 0.00001 68 2PY -0.00060 -0.00060 -0.00009 0.00000 0.00000 69 2PZ -0.00031 0.00002 -0.00003 0.00000 0.00001 70 3S -0.00018 -0.00304 0.00148 -0.00003 0.00003 71 3PX -0.00052 -0.00053 -0.00251 -0.00005 0.00020 72 3PY -0.00388 -0.00421 0.00009 -0.00016 0.00002 73 3PZ -0.00212 0.00078 0.00001 -0.00004 0.00017 74 4XX -0.00003 0.00013 -0.00005 0.00000 0.00000 75 4YY -0.00014 -0.00025 -0.00016 0.00000 0.00000 76 4ZZ 0.00002 0.00004 -0.00005 0.00000 0.00000 77 4XY 0.00000 0.00018 -0.00005 0.00000 0.00000 78 4XZ 0.00001 0.00008 0.00000 0.00000 0.00000 79 4YZ -0.00002 0.00012 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00265 62 4XY 0.00000 0.00122 63 4XZ 0.00000 0.00000 0.00144 64 4YZ 0.00000 0.00000 0.00000 0.00080 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08619 66 2S 0.00000 0.00000 0.00000 0.00000 -0.05212 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 0.00001 -0.00004 -0.04001 71 3PX -0.00007 0.00005 -0.00003 0.00012 0.00000 72 3PY -0.00013 0.00002 -0.00001 0.00000 0.00000 73 3PZ 0.00001 0.00016 -0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00044 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00060 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 77 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.55560 67 2PX 0.00000 0.83967 68 2PY 0.00000 0.00000 0.68560 69 2PZ 0.00000 0.00000 0.00000 0.86048 70 3S 0.44154 0.00000 0.00000 0.00000 0.65783 71 3PX 0.00000 0.29966 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.23524 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.30842 0.00000 74 4XX 0.00265 0.00000 0.00000 0.00000 0.00146 75 4YY 0.00914 0.00000 0.00000 0.00000 0.00991 76 4ZZ 0.00237 0.00000 0.00000 0.00000 0.00037 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.42960 72 3PY 0.00000 0.32801 73 3PZ 0.00000 0.00000 0.44389 74 4XX 0.00000 0.00000 0.00000 0.00064 75 4YY 0.00000 0.00000 0.00000 0.00017 0.00421 76 4ZZ 0.00000 0.00000 0.00000 0.00022 0.00019 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 4ZZ 0.00081 77 4XY 0.00000 0.00149 78 4XZ 0.00000 0.00000 0.00005 79 4YZ 0.00000 0.00000 0.00000 0.00144 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.98996 3 2PX 1.98647 4 2PY 1.98696 5 2PZ 1.98948 6 3S 1.57150 7 3PX 0.59572 8 3PY 0.68683 9 3PZ 0.91849 10 4S 0.32103 11 4PX 0.11851 12 4PY 0.04323 13 4PZ 0.17771 14 5XX 0.03703 15 5YY 0.06618 16 5ZZ 0.01980 17 5XY 0.05329 18 5XZ 0.07294 19 5YZ 0.04673 20 2 F 1S 1.99317 21 2S 0.95336 22 2PX 1.14840 23 2PY 0.96319 24 2PZ 1.17399 25 3S 0.96950 26 3PX 0.75532 27 3PY 0.60235 28 3PZ 0.76311 29 4XX 0.00758 30 4YY 0.03726 31 4ZZ 0.00699 32 4XY 0.00321 33 4XZ 0.00029 34 4YZ 0.00338 35 3 F 1S 1.99317 36 2S 0.96860 37 2PX 1.01374 38 2PY 1.20505 39 2PZ 1.06523 40 3S 0.94184 41 3PX 0.62041 42 3PY 0.73780 43 3PZ 0.65995 44 4XX 0.03044 45 4YY 0.00900 46 4ZZ 0.02266 47 4XY 0.00279 48 4XZ 0.00613 49 4YZ 0.00181 50 4 F 1S 1.99317 51 2S 0.96860 52 2PX 1.01374 53 2PY 1.20505 54 2PZ 1.06523 55 3S 0.94184 56 3PX 0.62041 57 3PY 0.73780 58 3PZ 0.65995 59 4XX 0.03044 60 4YY 0.00900 61 4ZZ 0.02266 62 4XY 0.00279 63 4XZ 0.00613 64 4YZ 0.00181 65 5 F 1S 1.99317 66 2S 0.95336 67 2PX 1.14840 68 2PY 0.96319 69 2PZ 1.17399 70 3S 0.96950 71 3PX 0.75532 72 3PY 0.60235 73 3PZ 0.76311 74 4XX 0.00758 75 4YY 0.03726 76 4ZZ 0.00699 77 4XY 0.00321 78 4XZ 0.00029 79 4YZ 0.00338 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120538 0.097612 0.182394 0.182394 0.097612 2 F 0.097612 9.331032 -0.024354 -0.024354 0.001155 3 F 0.182394 -0.024354 9.156255 -0.011306 -0.024354 4 F 0.182394 -0.024354 -0.011306 9.156255 -0.024354 5 F 0.097612 0.001155 -0.024354 -0.024354 9.331032 Mulliken charges: 1 1 S 1.319450 2 F -0.381090 3 F -0.278635 4 F -0.278635 5 F -0.381090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319450 2 F -0.381090 3 F -0.278635 4 F -0.278635 5 F -0.381090 Electronic spatial extent (au): = 386.9671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8894 Tot= 0.8894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7863 YY= -36.2471 ZZ= -30.0537 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5761 YY= -3.8848 ZZ= 2.3087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0870 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0132 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.3444 YYYY= -194.3940 ZZZZ= -57.3706 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0096 XXZZ= -26.2636 YYZZ= -40.3554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928909669703D+02 E-N=-2.482307311669D+03 KE= 7.933124080221D+02 Symmetry A1 KE= 5.090211587753D+02 Symmetry A2 KE= 1.280168243576D+01 Symmetry B1 KE= 1.359800852318D+02 Symmetry B2 KE= 1.355094815793D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.193554 120.983401 2 (A1)--O -24.773845 37.079453 3 (B1)--O -24.773845 37.082618 4 (A1)--O -24.702280 37.083730 5 (B2)--O -24.702279 37.079115 6 (A1)--O -8.213806 18.536918 7 (B1)--O -6.179430 17.518779 8 (B2)--O -6.178033 17.518002 9 (A1)--O -6.171781 17.533423 10 (A1)--O -1.322025 3.340161 11 (B1)--O -1.260176 3.824834 12 (B2)--O -1.194692 3.712317 13 (A1)--O -1.179844 3.941984 14 (A1)--O -0.789584 3.585954 15 (B1)--O -0.615781 3.063572 16 (B2)--O -0.594330 2.951936 17 (A1)--O -0.579342 2.649052 18 (A2)--O -0.508220 2.924377 19 (A1)--O -0.491026 3.199553 20 (B2)--O -0.475947 3.097023 21 (B1)--O -0.473347 3.271667 22 (A1)--O -0.425837 3.182410 23 (B1)--O -0.417226 3.228573 24 (B2)--O -0.405841 3.396348 25 (A2)--O -0.397787 3.476464 26 (A1)--O -0.342849 3.394539 27 (B1)--V -0.079520 3.049247 28 (A1)--V -0.007682 4.485199 29 (B2)--V 0.058968 4.003398 30 (A1)--V 0.253540 1.928209 31 (B1)--V 0.299459 2.386210 32 (B2)--V 0.302656 2.034796 33 (A1)--V 0.305906 1.754143 34 (A2)--V 0.541749 2.837416 35 (B2)--V 0.569084 2.841497 36 (A1)--V 0.578176 2.824810 37 (B1)--V 0.808330 3.024403 38 (A1)--V 0.843417 3.161733 39 (A1)--V 1.079626 3.653362 40 (A2)--V 1.094572 4.162584 41 (B1)--V 1.105451 3.899927 42 (B2)--V 1.124484 4.177918 43 (A1)--V 1.127028 4.036007 44 (A1)--V 1.180005 4.310080 45 (B1)--V 1.187369 4.257524 46 (B2)--V 1.197542 3.960459 47 (A1)--V 1.292228 4.384795 48 (B1)--V 1.304775 4.262449 49 (A2)--V 1.343914 4.424614 50 (B2)--V 1.419102 4.234788 51 (B1)--V 1.448442 3.488784 52 (A1)--V 1.456301 3.181133 53 (A1)--V 1.729973 2.899381 54 (A2)--V 1.733160 2.782854 55 (B2)--V 1.737243 2.771085 56 (B1)--V 1.741349 2.925426 57 (B2)--V 1.766179 3.258921 58 (A2)--V 1.797952 2.847993 59 (B1)--V 1.803867 3.097338 60 (A1)--V 1.830200 2.846712 61 (B1)--V 1.845594 2.907607 62 (B2)--V 1.853100 2.877554 63 (A1)--V 1.964474 3.496079 64 (A1)--V 1.971415 3.375938 65 (B2)--V 1.985848 3.471207 66 (A2)--V 1.990203 3.213104 67 (B1)--V 1.996346 3.403548 68 (A2)--V 2.037303 3.471500 69 (B2)--V 2.043434 3.713646 70 (A1)--V 2.148306 3.722890 71 (B2)--V 2.380458 5.443626 72 (A1)--V 2.424899 6.441490 73 (B1)--V 2.727385 5.656915 74 (A1)--V 2.803242 5.538150 75 (A1)--V 3.774144 10.835646 76 (B1)--V 3.891111 11.143587 77 (A1)--V 4.084288 12.005692 78 (B2)--V 4.378529 12.543132 79 (A1)--V 4.900477 13.974799 Total kinetic energy from orbitals= 7.933124080221D+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 Analyzing the SCF density Job title: sf4 optimisation Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.79645 2 S 1 S Cor( 2S) 1.99997 -10.53727 3 S 1 S Val( 3S) 1.69041 -0.73057 4 S 1 S Ryd( 4S) 0.02233 0.44105 5 S 1 S Ryd( 5S) 0.00002 3.87405 6 S 1 px Cor( 2p) 1.99998 -6.17490 7 S 1 px Val( 3p) 0.54331 -0.24880 8 S 1 px Ryd( 4p) 0.01206 0.32356 9 S 1 py Cor( 2p) 1.99998 -6.17334 10 S 1 py Val( 3p) 0.60132 -0.20051 11 S 1 py Ryd( 4p) 0.00777 0.38928 12 S 1 pz Cor( 2p) 1.99998 -6.16896 13 S 1 pz Val( 3p) 1.03515 -0.28524 14 S 1 pz Ryd( 4p) 0.00795 0.33419 15 S 1 dxy Ryd( 3d) 0.01747 0.64401 16 S 1 dxz Ryd( 3d) 0.01512 0.85392 17 S 1 dyz Ryd( 3d) 0.01581 0.65325 18 S 1 dx2y2 Ryd( 3d) 0.02992 0.83659 19 S 1 dz2 Ryd( 3d) 0.01811 0.68794 20 F 2 S Cor( 1S) 1.99998 -24.53129 21 F 2 S Val( 2S) 1.94381 -1.27410 22 F 2 S Ryd( 3S) 0.00100 1.80919 23 F 2 S Ryd( 4S) 0.00005 3.88571 24 F 2 px Val( 2p) 1.93138 -0.41152 25 F 2 px Ryd( 3p) 0.00018 1.26874 26 F 2 py Val( 2p) 1.68991 -0.43255 27 F 2 py Ryd( 3p) 0.00026 1.64644 28 F 2 pz Val( 2p) 1.96486 -0.41242 29 F 2 pz Ryd( 3p) 0.00015 1.28433 30 F 2 dxy Ryd( 3d) 0.00160 1.89591 31 F 2 dxz Ryd( 3d) 0.00005 1.86143 32 F 2 dyz Ryd( 3d) 0.00158 1.89452 33 F 2 dx2y2 Ryd( 3d) 0.00158 2.15009 34 F 2 dz2 Ryd( 3d) 0.00056 1.94076 35 F 3 S Cor( 1S) 1.99998 -24.58807 36 F 3 S Val( 2S) 1.92906 -1.34419 37 F 3 S Ryd( 3S) 0.00112 1.79494 38 F 3 S Ryd( 4S) 0.00026 3.08645 39 F 3 px Val( 2p) 1.74445 -0.48952 40 F 3 px Ryd( 3p) 0.00015 2.01362 41 F 3 py Val( 2p) 1.96637 -0.47202 42 F 3 py Ryd( 3p) 0.00050 1.28117 43 F 3 pz Val( 2p) 1.80515 -0.48469 44 F 3 pz Ryd( 3p) 0.00028 1.49739 45 F 3 dxy Ryd( 3d) 0.00131 1.83986 46 F 3 dxz Ryd( 3d) 0.00208 2.19435 47 F 3 dyz Ryd( 3d) 0.00087 1.81463 48 F 3 dx2y2 Ryd( 3d) 0.00146 1.97081 49 F 3 dz2 Ryd( 3d) 0.00167 1.85549 50 F 4 S Cor( 1S) 1.99998 -24.58807 51 F 4 S Val( 2S) 1.92906 -1.34419 52 F 4 S Ryd( 3S) 0.00112 1.79494 53 F 4 S Ryd( 4S) 0.00026 3.08645 54 F 4 px Val( 2p) 1.74445 -0.48952 55 F 4 px Ryd( 3p) 0.00015 2.01362 56 F 4 py Val( 2p) 1.96637 -0.47202 57 F 4 py Ryd( 3p) 0.00050 1.28117 58 F 4 pz Val( 2p) 1.80515 -0.48469 59 F 4 pz Ryd( 3p) 0.00028 1.49739 60 F 4 dxy Ryd( 3d) 0.00131 1.83986 61 F 4 dxz Ryd( 3d) 0.00208 2.19435 62 F 4 dyz Ryd( 3d) 0.00087 1.81463 63 F 4 dx2y2 Ryd( 3d) 0.00146 1.97081 64 F 4 dz2 Ryd( 3d) 0.00167 1.85549 65 F 5 S Cor( 1S) 1.99998 -24.53129 66 F 5 S Val( 2S) 1.94381 -1.27410 67 F 5 S Ryd( 3S) 0.00100 1.80919 68 F 5 S Ryd( 4S) 0.00005 3.88571 69 F 5 px Val( 2p) 1.93138 -0.41152 70 F 5 px Ryd( 3p) 0.00018 1.26874 71 F 5 py Val( 2p) 1.68991 -0.43255 72 F 5 py Ryd( 3p) 0.00026 1.64644 73 F 5 pz Val( 2p) 1.96486 -0.41242 74 F 5 pz Ryd( 3p) 0.00015 1.28433 75 F 5 dxy Ryd( 3d) 0.00160 1.89591 76 F 5 dxz Ryd( 3d) 0.00005 1.86143 77 F 5 dyz Ryd( 3d) 0.00158 1.89452 78 F 5 dx2y2 Ryd( 3d) 0.00158 2.15009 79 F 5 dz2 Ryd( 3d) 0.00056 1.94076 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.98334 9.99991 3.87019 0.14656 14.01666 F 2 -0.53695 1.99998 7.52996 0.00701 9.53695 F 3 -0.45472 1.99998 7.44503 0.00971 9.45472 F 4 -0.45472 1.99998 7.44503 0.00971 9.45472 F 5 -0.53695 1.99998 7.52996 0.00701 9.53695 ======================================================================= * Total * 0.00000 17.99983 33.82016 0.18001 52.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82016 ( 99.4711% of 34) Natural Minimal Basis 51.81999 ( 99.6538% of 52) Natural Rydberg Basis 0.18001 ( 0.3462% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03) F 2 [core]2S( 1.94)2p( 5.59)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.94)2p( 5.59)3d( 0.01) 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 51.32193 0.67807 9 4 0 13 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99983 ( 99.999% of 18) Valence Lewis 33.32210 ( 98.006% of 34) ================== ============================ Total Lewis 51.32193 ( 98.696% of 52) ----------------------------------------------------- Valence non-Lewis 0.57698 ( 1.110% of 52) Rydberg non-Lewis 0.10109 ( 0.194% of 52) ================== ============================ Total non-Lewis 0.67807 ( 1.304% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91609) BD ( 1) S 1 - F 2 ( 15.50%) 0.3937* S 1 s( 7.07%)p 8.44( 59.66%)d 4.71( 33.28%) 0.0000 0.0000 -0.1871 0.1888 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0519 0.0000 0.2671 0.1619 0.0000 0.0000 0.0314 0.5156 0.2567 ( 84.50%) 0.9193* F 2 s( 14.65%)p 5.82( 85.23%)d 0.01( 0.12%) 0.0000 -0.3826 -0.0110 0.0035 0.0000 0.0000 0.9231 -0.0023 -0.0111 -0.0008 0.0000 0.0000 0.0000 0.0298 0.0177 2. (1.95069) BD ( 1) S 1 - F 3 ( 22.17%) 0.4709* S 1 s( 8.54%)p 9.33( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 -0.2919 0.0131 0.0008 0.0000 -0.6943 0.0656 0.0000 0.0000 0.0000 0.0000 0.5470 -0.1032 0.0000 0.1165 0.0000 -0.2933 -0.1370 ( 77.83%) 0.8822* F 3 s( 15.31%)p 5.52( 84.51%)d 0.01( 0.18%) 0.0000 -0.3913 -0.0033 0.0002 0.7071 -0.0018 0.0000 0.0000 -0.5874 0.0029 0.0000 0.0350 0.0000 -0.0233 -0.0033 3. (1.95069) BD ( 1) S 1 - F 4 ( 22.17%) 0.4709* S 1 s( 8.54%)p 9.33( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 0.2919 -0.0131 -0.0008 0.0000 -0.6943 0.0656 0.0000 0.0000 0.0000 0.0000 -0.5470 0.1032 0.0000 0.1165 0.0000 0.2933 0.1370 ( 77.83%) 0.8822* F 4 s( 15.31%)p 5.52( 84.51%)d 0.01( 0.18%) 0.0000 0.3913 0.0033 -0.0002 0.7071 -0.0018 0.0000 0.0000 0.5874 -0.0029 0.0000 0.0350 0.0000 0.0233 0.0033 4. (1.91609) BD ( 1) S 1 - F 5 ( 15.50%) 0.3937* S 1 s( 7.07%)p 8.44( 59.66%)d 4.71( 33.28%) 0.0000 0.0000 0.1871 -0.1888 0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0519 0.0000 -0.2671 -0.1619 0.0000 0.0000 0.0314 -0.5156 -0.2567 ( 84.50%) 0.9193* F 5 s( 14.65%)p 5.82( 85.23%)d 0.01( 0.12%) 0.0000 0.3826 0.0110 -0.0035 0.0000 0.0000 0.9231 -0.0023 0.0111 0.0008 0.0000 0.0000 0.0000 -0.0298 -0.0177 5. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99826) LP ( 1) S 1 s( 75.63%)p 0.32( 24.25%)d 0.00( 0.12%) 0.0000 0.0000 0.8692 0.0279 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4910 0.0383 0.0000 0.0000 0.0000 0.0311 0.0155 15. (1.99784) LP ( 1) F 2 s( 81.18%)p 0.23( 18.82%)d 0.00( 0.00%) 0.0000 0.9010 -0.0031 0.0010 0.0000 0.0000 0.3706 -0.0049 -0.2254 -0.0002 0.0000 0.0000 0.0061 0.0026 0.0008 16. (1.96472) LP ( 2) F 2 s( 4.17%)p22.96( 95.76%)d 0.02( 0.07%) -0.0001 0.2042 -0.0032 0.0002 0.0000 0.0000 0.0963 0.0002 0.9738 0.0022 0.0000 0.0000 -0.0267 0.0017 0.0024 17. (1.93295) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0284 0.0025 0.0000 0.0000 0.0000 18. (1.99766) LP ( 1) F 3 s( 84.36%)p 0.19( 15.64%)d 0.00( 0.00%) 0.0000 0.9185 -0.0016 -0.0004 0.2615 0.0001 0.0000 0.0000 -0.2966 0.0007 0.0000 0.0051 0.0000 -0.0013 -0.0019 19. (1.96840) LP ( 2) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 -0.0249 0.0000 0.0203 0.0000 0.0000 20. (1.93357) LP ( 3) F 3 s( 0.32%)p99.99( 99.57%)d 0.35( 0.11%) -0.0001 0.0562 -0.0067 -0.0006 0.6558 0.0024 0.0000 0.0000 0.7521 0.0016 0.0000 -0.0068 0.0000 -0.0166 0.0284 21. (1.99766) LP ( 1) F 4 s( 84.36%)p 0.19( 15.64%)d 0.00( 0.00%) 0.0000 0.9185 -0.0016 -0.0004 -0.2615 -0.0001 0.0000 0.0000 -0.2966 0.0007 0.0000 -0.0051 0.0000 -0.0013 -0.0019 22. (1.96840) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 0.0249 0.0000 0.0203 0.0000 0.0000 23. (1.93357) LP ( 3) F 4 s( 0.32%)p99.99( 99.57%)d 0.35( 0.11%) -0.0001 0.0562 -0.0067 -0.0006 -0.6558 -0.0024 0.0000 0.0000 0.7521 0.0016 0.0000 0.0068 0.0000 -0.0166 0.0284 24. (1.99784) LP ( 1) F 5 s( 81.18%)p 0.23( 18.82%)d 0.00( 0.00%) 0.0000 0.9010 -0.0031 0.0010 0.0000 0.0000 -0.3706 0.0049 -0.2254 -0.0002 0.0000 0.0000 -0.0061 0.0026 0.0008 25. (1.96472) LP ( 2) F 5 s( 4.17%)p22.96( 95.76%)d 0.02( 0.07%) -0.0001 0.2042 -0.0032 0.0002 0.0000 0.0000 -0.0963 -0.0002 0.9738 0.0022 0.0000 0.0000 0.0267 0.0017 0.0024 26. (1.93295) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 0.0000 0.0000 0.0284 0.0025 0.0000 0.0000 0.0000 27. (0.02978) RY*( 1) S 1 s( 0.00%)p 1.00( 52.14%)d 0.92( 47.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1821 0.6987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6918 0.0000 0.0000 0.0000 28. (0.01797) RY*( 2) S 1 s( 20.98%)p 0.20( 4.13%)d 3.57( 74.89%) 0.0000 0.0000 0.0359 0.4566 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0710 -0.1904 0.0000 0.0000 0.0000 -0.4312 0.7503 29. (0.01747) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.01545) RY*( 4) S 1 s( 0.00%)p 1.00( 8.34%)d10.99( 91.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0634 0.2817 0.0000 0.0000 0.0000 0.0000 0.0000 0.9574 0.0000 0.0000 31. (0.00556) RY*( 5) S 1 s( 0.00%)p 1.00( 91.86%)d 0.09( 8.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0578 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2854 0.0000 0.0000 32. (0.00487) RY*( 6) S 1 s( 34.81%)p 1.26( 43.75%)d 0.62( 21.43%) 0.0000 0.0000 0.0518 0.5865 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0769 -0.6570 0.0000 0.0000 0.0000 0.2457 -0.3924 33. (0.00139) RY*( 7) S 1 s( 0.00%)p 1.00( 50.58%)d 0.98( 49.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.7093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7030 0.0000 0.0000 0.0000 34. (0.00025) RY*( 8) S 1 s( 39.47%)p 1.14( 45.14%)d 0.39( 15.39%) 0.0000 0.0000 0.0110 0.5951 0.2012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0812 0.6670 0.0000 0.0000 0.0000 -0.2173 -0.3265 35. (0.00001) RY*( 9) S 1 s( 97.90%)p 0.01( 1.25%)d 0.01( 0.85%) 36. (0.00103) RY*( 1) F 2 s( 73.52%)p 0.23( 16.79%)d 0.13( 9.68%) 0.0000 -0.0001 0.8538 0.0794 0.0000 0.0000 0.0018 -0.3861 0.0083 0.1369 0.0000 0.0000 0.2327 0.2017 0.0448 37. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 78.30%)d 0.28( 21.70%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8848 0.0000 0.0000 0.0000 0.0000 -0.3350 -0.3237 0.0000 0.0000 0.0000 38. (0.00021) RY*( 3) F 2 s( 8.52%)p 6.07( 51.70%)d 4.67( 39.78%) 0.0000 -0.0064 -0.0617 0.2853 0.0000 0.0000 0.0132 -0.3507 -0.0114 0.6274 0.0000 0.0000 -0.4066 -0.4316 -0.2149 39. (0.00008) RY*( 4) F 2 s( 27.69%)p 1.25( 34.58%)d 1.36( 37.73%) 40. (0.00006) RY*( 5) F 2 s( 13.16%)p 5.29( 69.65%)d 1.31( 17.19%) 41. (0.00003) RY*( 6) F 2 s( 1.83%)p 0.93( 1.71%)d52.78( 96.47%) 42. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 9.09%)d10.00( 90.91%) 43. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 44. (0.00000) RY*( 9) F 2 s( 70.28%)p 0.36( 25.13%)d 0.07( 4.59%) 45. (0.00000) RY*(10) F 2 s( 4.98%)p 0.13( 0.64%)d18.93( 94.37%) 46. (0.00103) RY*( 1) F 3 s( 93.82%)p 0.03( 2.55%)d 0.04( 3.63%) 0.0000 0.0008 0.9664 -0.0661 0.0036 -0.0519 0.0000 0.0000 -0.0001 -0.1510 0.0000 0.0615 0.0000 0.0149 0.1796 47. (0.00058) RY*( 2) F 3 s( 0.00%)p 1.00( 85.76%)d 0.17( 14.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9260 0.0000 0.0000 -0.3368 0.0000 0.1703 0.0000 0.0000 48. (0.00051) RY*( 3) F 3 s( 50.79%)p 0.95( 48.37%)d 0.02( 0.84%) 0.0000 0.0000 0.1545 0.6957 0.0021 -0.1885 0.0000 0.0000 0.0005 0.6694 0.0000 -0.0802 0.0000 0.0185 -0.0409 49. (0.00021) RY*( 4) F 3 s( 1.75%)p35.39( 61.91%)d20.77( 36.34%) 0.0000 -0.0027 -0.0814 0.1042 0.0163 -0.7255 0.0000 0.0000 0.0047 -0.3040 0.0000 0.0870 0.0000 0.5926 -0.0684 50. (0.00006) RY*( 5) F 3 s( 5.45%)p 0.97( 5.31%)d16.38( 89.24%) 51. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 52. (0.00003) RY*( 7) F 3 s( 0.00%)p 1.00( 13.60%)d 6.35( 86.40%) 53. (0.00002) RY*( 8) F 3 s( 0.84%)p42.50( 35.83%)d75.10( 63.32%) 54. (0.00000) RY*( 9) F 3 s( 46.00%)p 0.98( 45.06%)d 0.19( 8.93%) 55. (0.00001) RY*(10) F 3 s( 1.35%)p 0.92( 1.25%)d71.88( 97.40%) 56. (0.00103) RY*( 1) F 4 s( 93.82%)p 0.03( 2.55%)d 0.04( 3.63%) 0.0000 0.0008 0.9664 -0.0661 -0.0036 0.0519 0.0000 0.0000 -0.0001 -0.1510 0.0000 -0.0615 0.0000 0.0149 0.1796 57. (0.00058) RY*( 2) F 4 s( 0.00%)p 1.00( 85.76%)d 0.17( 14.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9260 0.0000 0.0000 0.3368 0.0000 0.1703 0.0000 0.0000 58. (0.00051) RY*( 3) F 4 s( 50.79%)p 0.95( 48.37%)d 0.02( 0.84%) 0.0000 0.0000 0.1545 0.6957 -0.0021 0.1885 0.0000 0.0000 0.0005 0.6694 0.0000 0.0802 0.0000 0.0185 -0.0409 59. (0.00021) RY*( 4) F 4 s( 1.75%)p35.39( 61.91%)d20.77( 36.34%) 0.0000 -0.0027 -0.0814 0.1042 -0.0163 0.7255 0.0000 0.0000 0.0047 -0.3040 0.0000 -0.0870 0.0000 0.5926 -0.0684 60. (0.00006) RY*( 5) F 4 s( 5.45%)p 0.97( 5.31%)d16.38( 89.24%) 61. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 62. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 13.60%)d 6.35( 86.40%) 63. (0.00002) RY*( 8) F 4 s( 0.84%)p42.50( 35.83%)d75.10( 63.32%) 64. (0.00000) RY*( 9) F 4 s( 46.00%)p 0.98( 45.06%)d 0.19( 8.93%) 65. (0.00001) RY*(10) F 4 s( 1.35%)p 0.92( 1.25%)d71.88( 97.40%) 66. (0.00103) RY*( 1) F 5 s( 73.52%)p 0.23( 16.79%)d 0.13( 9.68%) 0.0000 -0.0001 0.8538 0.0794 0.0000 0.0000 -0.0018 0.3861 0.0083 0.1369 0.0000 0.0000 -0.2327 0.2017 0.0448 67. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 78.30%)d 0.28( 21.70%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8848 0.0000 0.0000 0.0000 0.0000 0.3350 -0.3237 0.0000 0.0000 0.0000 68. (0.00021) RY*( 3) F 5 s( 8.52%)p 6.07( 51.70%)d 4.67( 39.78%) 0.0000 -0.0064 -0.0617 0.2853 0.0000 0.0000 -0.0132 0.3507 -0.0114 0.6274 0.0000 0.0000 0.4066 -0.4316 -0.2149 69. (0.00008) RY*( 4) F 5 s( 27.69%)p 1.25( 34.58%)d 1.36( 37.73%) 70. (0.00006) RY*( 5) F 5 s( 13.16%)p 5.29( 69.65%)d 1.31( 17.19%) 71. (0.00003) RY*( 6) F 5 s( 1.83%)p 0.93( 1.71%)d52.78( 96.47%) 72. (0.00001) RY*( 7) F 5 s( 0.00%)p 1.00( 9.09%)d10.00( 90.91%) 73. (0.00002) RY*( 8) F 5 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 74. (0.00000) RY*( 9) F 5 s( 70.28%)p 0.36( 25.13%)d 0.07( 4.59%) 75. (0.00000) RY*(10) F 5 s( 4.98%)p 0.13( 0.64%)d18.93( 94.37%) 76. (0.13305) BD*( 1) S 1 - F 2 ( 84.50%) 0.9193* S 1 s( 7.07%)p 8.44( 59.66%)d 4.71( 33.28%) 0.0000 0.0000 -0.1871 0.1888 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0519 0.0000 0.2671 0.1619 0.0000 0.0000 0.0314 0.5156 0.2567 ( 15.50%) -0.3937* F 2 s( 14.65%)p 5.82( 85.23%)d 0.01( 0.12%) 0.0000 -0.3826 -0.0110 0.0035 0.0000 0.0000 0.9231 -0.0023 -0.0111 -0.0008 0.0000 0.0000 0.0000 0.0298 0.0177 77. (0.15544) BD*( 1) S 1 - F 3 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.33( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 -0.2919 0.0131 0.0008 0.0000 -0.6943 0.0656 0.0000 0.0000 0.0000 0.0000 0.5470 -0.1032 0.0000 0.1165 0.0000 -0.2933 -0.1370 ( 22.17%) -0.4709* F 3 s( 15.31%)p 5.52( 84.51%)d 0.01( 0.18%) 0.0000 -0.3913 -0.0033 0.0002 0.7071 -0.0018 0.0000 0.0000 -0.5874 0.0029 0.0000 0.0350 0.0000 -0.0233 -0.0033 78. (0.15544) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.33( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 0.2919 -0.0131 -0.0008 0.0000 -0.6943 0.0656 0.0000 0.0000 0.0000 0.0000 -0.5470 0.1032 0.0000 0.1165 0.0000 0.2933 0.1370 ( 22.17%) -0.4709* F 4 s( 15.31%)p 5.52( 84.51%)d 0.01( 0.18%) 0.0000 0.3913 0.0033 -0.0002 0.7071 -0.0018 0.0000 0.0000 0.5874 -0.0029 0.0000 0.0350 0.0000 0.0233 0.0033 79. (0.13305) BD*( 1) S 1 - F 5 ( 84.50%) 0.9193* S 1 s( 7.07%)p 8.44( 59.66%)d 4.71( 33.28%) 0.0000 0.0000 0.1871 -0.1888 0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0519 0.0000 -0.2671 -0.1619 0.0000 0.0000 0.0314 -0.5156 -0.2567 ( 15.50%) -0.3937* F 5 s( 14.65%)p 5.82( 85.23%)d 0.01( 0.12%) 0.0000 0.3826 0.0110 -0.0035 0.0000 0.0000 0.9231 -0.0023 0.0111 0.0008 0.0000 0.0000 0.0000 -0.0298 -0.0177 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) S 1 - F 2 94.3 90.0 56.7 270.0 150.9 89.3 270.0 3.5 2. BD ( 1) S 1 - F 3 129.0 0.0 125.2 0.0 3.8 -- -- -- 3. BD ( 1) S 1 - F 4 129.0 180.0 125.2 180.0 3.8 -- -- -- 4. BD ( 1) S 1 - F 5 94.3 270.0 56.7 90.0 150.9 89.3 90.0 3.5 16. LP ( 2) F 2 -- -- 5.6 90.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 41.1 0.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 41.1 180.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 5.6 270.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 0.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 94.3 90.0 56.7 270.0 150.9 89.3 270.0 3.5 77. BD*( 1) S 1 - F 3 129.0 0.0 125.2 0.0 3.8 -- -- -- 78. BD*( 1) S 1 - F 4 129.0 180.0 125.2 180.0 3.8 -- -- -- 79. BD*( 1) S 1 - F 5 94.3 270.0 56.7 90.0 150.9 89.3 90.0 3.5 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) S 1 - F 2 / 34. RY*( 8) S 1 0.81 1.25 0.029 1. BD ( 1) S 1 - F 2 / 46. RY*( 1) F 3 0.78 2.52 0.041 1. BD ( 1) S 1 - F 2 / 56. RY*( 1) F 4 0.78 2.52 0.041 1. BD ( 1) S 1 - F 2 / 76. BD*( 1) S 1 - F 2 2.53 0.96 0.045 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 18.25 0.77 0.108 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 48.21 0.96 0.194 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.70 1.41 0.028 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 24.81 1.13 0.152 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 24.81 1.13 0.152 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.70 1.41 0.028 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 24.81 1.13 0.152 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 24.81 1.13 0.152 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.81 1.25 0.029 4. BD ( 1) S 1 - F 5 / 46. RY*( 1) F 3 0.78 2.52 0.041 4. BD ( 1) S 1 - F 5 / 56. RY*( 1) F 4 0.78 2.52 0.041 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 48.21 0.96 0.194 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 2.53 0.96 0.045 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 1.90 24.80 0.201 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.52 24.86 0.105 11. CR ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.52 24.86 0.105 12. CR ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.52 24.86 0.105 12. CR ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.52 24.86 0.105 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 1.90 24.80 0.201 14. LP ( 1) S 1 / 36. RY*( 1) F 2 0.60 2.55 0.035 14. LP ( 1) S 1 / 66. RY*( 1) F 5 0.60 2.55 0.035 14. LP ( 1) S 1 / 77. BD*( 1) S 1 - F 3 0.91 0.76 0.024 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.91 0.76 0.024 15. LP ( 1) F 2 / 31. RY*( 5) S 1 1.54 1.54 0.043 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 0.73 1.18 0.027 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 5.41 1.36 0.079 16. LP ( 2) F 2 / 30. RY*( 4) S 1 3.85 1.05 0.057 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 1.46 0.53 0.026 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 3.00 0.72 0.042 17. LP ( 3) F 2 / 29. RY*( 3) S 1 3.47 1.06 0.055 17. LP ( 3) F 2 / 77. BD*( 1) S 1 - F 3 4.25 0.49 0.042 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 4.25 0.49 0.042 18. LP ( 1) F 3 / 32. RY*( 6) S 1 1.10 1.70 0.039 18. LP ( 1) F 3 / 33. RY*( 7) S 1 0.53 1.86 0.028 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 19. LP ( 2) F 3 / 29. RY*( 3) S 1 2.48 1.12 0.047 19. LP ( 2) F 3 / 30. RY*( 4) S 1 1.01 1.07 0.029 19. LP ( 2) F 3 / 31. RY*( 5) S 1 0.56 0.91 0.020 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 3.81 0.74 0.049 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 3.81 0.74 0.049 20. LP ( 3) F 3 / 27. RY*( 1) S 1 0.84 0.92 0.025 20. LP ( 3) F 3 / 28. RY*( 2) S 1 4.08 1.05 0.059 20. LP ( 3) F 3 / 32. RY*( 6) S 1 0.65 0.99 0.023 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 10.54 0.56 0.070 21. LP ( 1) F 4 / 32. RY*( 6) S 1 1.10 1.70 0.039 21. LP ( 1) F 4 / 33. RY*( 7) S 1 0.53 1.86 0.028 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 21. LP ( 1) F 4 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.48 1.12 0.047 22. LP ( 2) F 4 / 30. RY*( 4) S 1 1.01 1.07 0.029 22. LP ( 2) F 4 / 31. RY*( 5) S 1 0.56 0.91 0.020 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 3.81 0.74 0.049 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 3.81 0.74 0.049 23. LP ( 3) F 4 / 27. RY*( 1) S 1 0.84 0.92 0.025 23. LP ( 3) F 4 / 28. RY*( 2) S 1 4.08 1.05 0.059 23. LP ( 3) F 4 / 32. RY*( 6) S 1 0.65 0.99 0.023 23. LP ( 3) F 4 / 77. BD*( 1) S 1 - F 3 10.54 0.56 0.070 24. LP ( 1) F 5 / 31. RY*( 5) S 1 1.54 1.54 0.043 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 5.41 1.36 0.079 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.73 1.18 0.027 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 25. LP ( 2) F 5 / 30. RY*( 4) S 1 3.85 1.05 0.057 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 3.00 0.72 0.042 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 1.46 0.53 0.026 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 26. LP ( 3) F 5 / 29. RY*( 3) S 1 3.47 1.06 0.055 26. LP ( 3) F 5 / 77. BD*( 1) S 1 - F 3 4.25 0.49 0.042 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 4.25 0.49 0.042 76. BD*( 1) S 1 - F 2 / 32. RY*( 6) S 1 0.72 0.24 0.045 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 5.34 0.29 0.135 77. BD*( 1) S 1 - F 3 / 27. RY*( 1) S 1 8.77 0.36 0.165 77. BD*( 1) S 1 - F 3 / 28. RY*( 2) S 1 0.76 0.50 0.059 77. BD*( 1) S 1 - F 3 / 33. RY*( 7) S 1 1.25 0.59 0.087 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.79 0.47 0.062 77. BD*( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 23.19 0.19 0.155 77. BD*( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 23.19 0.19 0.155 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.77 0.36 0.165 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 0.76 0.50 0.059 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.25 0.59 0.087 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.79 0.47 0.062 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 23.19 0.19 0.155 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 23.19 0.19 0.155 79. BD*( 1) S 1 - F 5 / 32. RY*( 6) S 1 0.72 0.24 0.045 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 5.34 0.29 0.135 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.91609 -0.69269 79(g),77(g),78(g),76(g) 34(g),46(v),56(v) 2. BD ( 1) S 1 - F 3 1.95069 -0.85822 76(g),79(g),34(g) 3. BD ( 1) S 1 - F 4 1.95069 -0.85822 76(g),79(g),34(g) 4. BD ( 1) S 1 - F 5 1.91609 -0.69269 76(g),77(g),78(g),79(g) 34(g),46(v),56(v) 5. CR ( 1) S 1 2.00000 -86.79645 6. CR ( 2) S 1 1.99997 -10.53725 7. CR ( 3) S 1 1.99998 -6.17490 8. CR ( 4) S 1 1.99998 -6.17334 9. CR ( 5) S 1 1.99998 -6.16896 10. CR ( 1) F 2 1.99998 -24.53144 79(v) 11. CR ( 1) F 3 1.99998 -24.58820 76(v),79(v) 12. CR ( 1) F 4 1.99998 -24.58820 76(v),79(v) 13. CR ( 1) F 5 1.99998 -24.53144 76(v) 14. LP ( 1) S 1 1.99826 -0.67763 77(g),78(g),36(v),66(v) 15. LP ( 1) F 2 1.99784 -1.09723 79(v),31(v),77(v),78(v) 16. LP ( 2) F 2 1.96472 -0.44837 30(v),79(v),77(v),78(v) 17. LP ( 3) F 2 1.93295 -0.41266 77(v),78(v),29(v) 18. LP ( 1) F 3 1.99766 -1.18743 76(v),79(v),32(v),33(v) 19. LP ( 2) F 3 1.96840 -0.47358 76(v),79(v),29(v),30(v) 31(v) 20. LP ( 3) F 3 1.93357 -0.47825 78(v),28(v),27(v),32(v) 21. LP ( 1) F 4 1.99766 -1.18743 76(v),79(v),32(v),33(v) 22. LP ( 2) F 4 1.96840 -0.47358 76(v),79(v),29(v),30(v) 31(v) 23. LP ( 3) F 4 1.93357 -0.47825 77(v),28(v),27(v),32(v) 24. LP ( 1) F 5 1.99784 -1.09723 76(v),31(v),77(v),78(v) 25. LP ( 2) F 5 1.96472 -0.44837 30(v),76(v),77(v),78(v) 26. LP ( 3) F 5 1.93295 -0.41266 77(v),78(v),29(v) 27. RY*( 1) S 1 0.02978 0.44277 28. RY*( 2) S 1 0.01797 0.57554 29. RY*( 3) S 1 0.01747 0.64401 30. RY*( 4) S 1 0.01545 0.59760 31. RY*( 5) S 1 0.00556 0.43999 32. RY*( 6) S 1 0.00487 0.50835 33. RY*( 7) S 1 0.00139 0.67420 34. RY*( 8) S 1 0.00025 0.55278 35. RY*( 9) S 1 0.00001 3.75685 36. RY*( 1) F 2 0.00103 1.87180 37. RY*( 2) F 2 0.00023 1.45817 38. RY*( 3) F 2 0.00021 1.90687 39. RY*( 4) F 2 0.00008 1.53592 40. RY*( 5) F 2 0.00006 1.72692 41. RY*( 6) F 2 0.00003 1.81365 42. RY*( 7) F 2 0.00001 1.80158 43. RY*( 8) F 2 0.00002 1.76748 44. RY*( 9) F 2 0.00000 3.82676 45. RY*( 10) F 2 0.00000 1.93201 46. RY*( 1) F 3 0.00103 1.83065 47. RY*( 2) F 3 0.00058 1.44035 48. RY*( 3) F 3 0.00051 2.03749 49. RY*( 4) F 3 0.00021 1.81690 50. RY*( 5) F 3 0.00006 2.05535 51. RY*( 6) F 3 0.00005 1.78043 52. RY*( 7) F 3 0.00003 1.71643 53. RY*( 8) F 3 0.00002 1.64376 54. RY*( 9) F 3 0.00000 2.92810 55. RY*( 10) F 3 0.00001 2.10521 56. RY*( 1) F 4 0.00103 1.83065 57. RY*( 2) F 4 0.00058 1.44035 58. RY*( 3) F 4 0.00051 2.03749 59. RY*( 4) F 4 0.00021 1.81690 60. RY*( 5) F 4 0.00006 2.05535 61. RY*( 6) F 4 0.00005 1.78043 62. RY*( 7) F 4 0.00003 1.71643 63. RY*( 8) F 4 0.00002 1.64376 64. RY*( 9) F 4 0.00000 2.92810 65. RY*( 10) F 4 0.00001 2.10521 66. RY*( 1) F 5 0.00103 1.87180 67. RY*( 2) F 5 0.00023 1.45817 68. RY*( 3) F 5 0.00021 1.90687 69. RY*( 4) F 5 0.00008 1.53592 70. RY*( 5) F 5 0.00006 1.72692 71. RY*( 6) F 5 0.00003 1.81365 72. RY*( 7) F 5 0.00001 1.80158 73. RY*( 8) F 5 0.00002 1.76748 74. RY*( 9) F 5 0.00000 3.82676 75. RY*( 10) F 5 0.00000 1.93201 76. BD*( 1) S 1 - F 2 0.13305 0.26686 79(g),77(g),78(g),34(g) 32(g) 77. BD*( 1) S 1 - F 3 0.15544 0.07994 78(g),76(g),79(g),27(g) 33(g),34(g),28(g) 78. BD*( 1) S 1 - F 4 0.15544 0.07994 77(g),76(g),79(g),27(g) 33(g),34(g),28(g) 79. BD*( 1) S 1 - F 5 0.13305 0.26686 76(g),77(g),78(g),34(g) 32(g) ------------------------------- Total Lewis 51.32193 ( 98.6960%) Valence non-Lewis 0.57698 ( 1.1096%) Rydberg non-Lewis 0.10109 ( 0.1944%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-020|FOpt|RB3LYP|6-31G(d,p)|F4S1|DP3618| 14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||sf4 optimisation||0,1|S,0.,0.,0.3900572 782|F,-1.6673279974,0.,0.2656101154|F,0.,1.2384938775,-0.6144270313|F, 0.,-1.2384938775,-0.6144270313|F,1.6673279974,0.,0.2656101154||Version =EM64W-G09RevD.01|State=1-A1|HF=-797.4595242|RMSD=7.212e-009|RMSF=1.60 0e-004|Dipole=0.,0.,0.3499322|Quadrupole=-2.8882445,1.1717795,1.716465 ,0.,0.,0.|PG=C02V [C2(S1),SGV(F2),SGV'(F2)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 10:39:07 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop.chk" ---------------- sf4 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0.3900572782 F,0,-1.6673279974,0.,0.2656101154 F,0,0.,1.2384938775,-0.6144270313 F,0,0.,-1.2384938775,-0.6144270313 F,0,1.6673279974,0.,0.2656101154 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.672 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.672 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.3127 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.3127 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 101.9122 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 87.3127 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 87.3127 calculate D2E/DX2 analytically ! ! A6 L(2,1,5,3,-1) 174.6253 calculate D2E/DX2 analytically ! ! A7 L(2,1,5,3,-2) 186.6353 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 86.6823 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,4) -102.0679 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390057 2 9 0 -1.667328 0.000000 0.265610 3 9 0 0.000000 1.238494 -0.614427 4 9 0 0.000000 -1.238494 -0.614427 5 9 0 1.667328 0.000000 0.265610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.671966 0.000000 3 F 1.594633 2.255729 0.000000 4 F 1.594633 2.255729 2.476988 0.000000 5 F 1.671966 3.334656 2.255729 2.255729 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390784 2 9 0 0.000000 1.667328 0.266337 3 9 0 1.238494 0.000000 -0.613700 4 9 0 -1.238494 0.000000 -0.613700 5 9 0 0.000000 -1.667328 0.266337 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3041599 3.9633103 3.0832241 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8909669703 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\sf4\dp3618_sf4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. 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) = -797.459524181 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 79 NOA= 26 NOB= 26 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=6278383. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.15D-14 8.33D-09 XBig12= 2.36D+01 3.32D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.15D-14 8.33D-09 XBig12= 4.77D+00 5.45D-01. 12 vectors produced by pass 2 Test12= 1.15D-14 8.33D-09 XBig12= 1.23D-01 1.55D-01. 12 vectors produced by pass 3 Test12= 1.15D-14 8.33D-09 XBig12= 2.09D-03 1.73D-02. 12 vectors produced by pass 4 Test12= 1.15D-14 8.33D-09 XBig12= 1.40D-05 1.20D-03. 12 vectors produced by pass 5 Test12= 1.15D-14 8.33D-09 XBig12= 7.23D-08 6.70D-05. 7 vectors produced by pass 6 Test12= 1.15D-14 8.33D-09 XBig12= 1.28D-10 2.62D-06. 3 vectors produced by pass 7 Test12= 1.15D-14 8.33D-09 XBig12= 2.31D-13 9.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 82 with 12 vectors. Isotropic polarizability for W= 0.000000 22.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19355 -24.77385 -24.77385 -24.70228 -24.70228 Alpha occ. eigenvalues -- -8.21381 -6.17943 -6.17803 -6.17178 -1.32202 Alpha occ. eigenvalues -- -1.26018 -1.19469 -1.17984 -0.78958 -0.61578 Alpha occ. eigenvalues -- -0.59433 -0.57934 -0.50822 -0.49103 -0.47595 Alpha occ. eigenvalues -- -0.47335 -0.42584 -0.41723 -0.40584 -0.39779 Alpha occ. eigenvalues -- -0.34285 Alpha virt. eigenvalues -- -0.07952 -0.00768 0.05897 0.25354 0.29946 Alpha virt. eigenvalues -- 0.30266 0.30591 0.54175 0.56908 0.57818 Alpha virt. eigenvalues -- 0.80833 0.84342 1.07963 1.09457 1.10545 Alpha virt. eigenvalues -- 1.12448 1.12703 1.18001 1.18737 1.19754 Alpha virt. eigenvalues -- 1.29223 1.30478 1.34391 1.41910 1.44844 Alpha virt. eigenvalues -- 1.45630 1.72997 1.73316 1.73724 1.74135 Alpha virt. eigenvalues -- 1.76618 1.79795 1.80387 1.83020 1.84559 Alpha virt. eigenvalues -- 1.85310 1.96447 1.97141 1.98585 1.99020 Alpha virt. eigenvalues -- 1.99635 2.03730 2.04343 2.14831 2.38046 Alpha virt. eigenvalues -- 2.42490 2.72739 2.80324 3.77414 3.89111 Alpha virt. eigenvalues -- 4.08429 4.37853 4.90048 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -89.19355 -24.77385 -24.77385 -24.70228 -24.70228 1 1 S 1S 0.99613 0.00001 0.00000 0.00000 0.00000 2 2S 0.01486 0.00004 0.00000 0.00002 0.00000 3 2PX 0.00000 0.00000 -0.00016 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00014 5 2PZ -0.00016 0.00010 0.00000 0.00001 0.00000 6 3S -0.02391 -0.00020 0.00000 -0.00079 0.00000 7 3PX 0.00000 0.00000 0.00059 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00026 9 3PZ 0.00014 -0.00035 0.00000 -0.00005 0.00000 10 4S 0.00194 -0.00243 0.00000 -0.00111 0.00000 11 4PX 0.00000 0.00000 -0.00055 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00164 13 4PZ 0.00032 0.00119 0.00000 0.00031 0.00000 14 5XX 0.00854 0.00069 0.00000 0.00025 0.00000 15 5YY 0.00850 0.00015 0.00000 0.00114 0.00000 16 5ZZ 0.00854 0.00056 0.00000 0.00026 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00056 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 20 2 F 1S 0.00000 -0.00004 0.00000 0.70217 0.70205 21 2S 0.00004 -0.00024 0.00000 0.01392 0.01324 22 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 23 2PY -0.00001 0.00001 0.00000 -0.00038 -0.00031 24 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 25 3S 0.00016 0.00110 0.00000 0.01060 0.01277 26 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 27 3PY -0.00021 -0.00012 0.00000 0.00014 -0.00022 28 3PZ -0.00003 0.00001 0.00000 -0.00007 0.00005 29 4XX 0.00004 -0.00025 0.00000 -0.00563 -0.00615 30 4YY -0.00010 -0.00024 0.00000 -0.00586 -0.00619 31 4ZZ 0.00005 -0.00020 0.00000 -0.00563 -0.00615 32 4XY 0.00000 0.00000 0.00013 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 34 4YZ 0.00002 -0.00008 0.00000 0.00004 -0.00001 35 3 F 1S -0.00002 0.70207 0.70214 -0.00005 0.00000 36 2S -0.00010 0.01339 0.01382 -0.00012 0.00000 37 2PX 0.00003 -0.00036 -0.00036 0.00001 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 39 2PZ -0.00001 0.00031 0.00030 0.00000 0.00000 40 3S 0.00066 0.01250 0.01081 0.00066 0.00000 41 3PX -0.00025 -0.00008 0.00017 -0.00005 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 43 3PZ 0.00013 -0.00007 -0.00017 0.00000 0.00000 44 4XX -0.00015 -0.00617 -0.00582 -0.00012 0.00000 45 4YY -0.00006 -0.00600 -0.00574 -0.00024 0.00000 46 4ZZ -0.00014 -0.00610 -0.00584 -0.00010 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00012 48 4XZ 0.00012 0.00011 0.00016 0.00005 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 50 4 F 1S -0.00002 0.70207 -0.70214 -0.00005 0.00000 51 2S -0.00010 0.01339 -0.01382 -0.00012 0.00000 52 2PX -0.00003 0.00036 -0.00036 -0.00001 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 54 2PZ -0.00001 0.00031 -0.00030 0.00000 0.00000 55 3S 0.00066 0.01250 -0.01081 0.00066 0.00000 56 3PX 0.00025 0.00008 0.00017 0.00005 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 58 3PZ 0.00013 -0.00007 0.00017 0.00000 0.00000 59 4XX -0.00015 -0.00617 0.00582 -0.00012 0.00000 60 4YY -0.00006 -0.00600 0.00574 -0.00024 0.00000 61 4ZZ -0.00014 -0.00610 0.00584 -0.00010 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 63 4XZ -0.00012 -0.00011 0.00016 -0.00005 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 65 5 F 1S 0.00000 -0.00004 0.00000 0.70217 -0.70205 66 2S 0.00004 -0.00024 0.00000 0.01392 -0.01324 67 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 68 2PY 0.00001 -0.00001 0.00000 0.00038 -0.00031 69 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 70 3S 0.00016 0.00110 0.00000 0.01060 -0.01277 71 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 72 3PY 0.00021 0.00012 0.00000 -0.00014 -0.00022 73 3PZ -0.00003 0.00001 0.00000 -0.00007 -0.00005 74 4XX 0.00004 -0.00025 0.00000 -0.00563 0.00615 75 4YY -0.00010 -0.00024 0.00000 -0.00586 0.00619 76 4ZZ 0.00005 -0.00020 0.00000 -0.00563 0.00615 77 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 79 4YZ -0.00002 0.00008 0.00000 -0.00004 -0.00001 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -8.21381 -6.17943 -6.17803 -6.17178 -1.32202 1 1 S 1S -0.27997 0.00000 0.00000 -0.00566 0.03193 2 2S 1.02288 0.00000 0.00000 0.02153 -0.14261 3 2PX 0.00000 0.99102 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.99099 0.00000 0.00000 5 2PZ -0.01921 0.00000 0.00000 0.99130 0.04733 6 3S 0.06801 0.00000 0.00000 -0.00064 0.28286 7 3PX 0.00000 0.03126 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03124 0.00000 0.00000 9 3PZ -0.00357 0.00000 0.00000 0.02912 -0.09509 10 4S -0.00893 0.00000 0.00000 -0.00745 0.00583 11 4PX 0.00000 -0.00593 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00425 0.00000 0.00000 13 4PZ -0.00067 0.00000 0.00000 -0.00333 0.01372 14 5XX -0.01373 0.00000 0.00000 0.00025 0.00598 15 5YY -0.01323 0.00000 0.00000 0.00213 -0.00992 16 5ZZ -0.01461 0.00000 0.00000 -0.00214 -0.00377 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00439 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00218 0.00000 0.00000 20 2 F 1S -0.00001 0.00000 0.00010 -0.00013 -0.05399 21 2S 0.00031 0.00000 0.00139 -0.00074 0.11966 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00016 0.00000 -0.00036 -0.00001 -0.03426 24 2PZ 0.00001 0.00000 0.00003 0.00007 -0.00300 25 3S -0.00104 0.00000 -0.00455 0.00308 0.10727 26 3PX 0.00000 -0.00023 0.00000 0.00000 0.00000 27 3PY 0.00216 0.00000 0.00401 -0.00048 -0.01771 28 3PZ -0.00004 0.00000 -0.00030 -0.00050 -0.00199 29 4XX 0.00026 0.00000 0.00100 -0.00048 0.00271 30 4YY -0.00086 0.00000 -0.00064 -0.00057 0.00986 31 4ZZ 0.00024 0.00000 0.00098 -0.00049 0.00250 32 4XY 0.00000 0.00073 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00013 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00004 0.00074 -0.00034 35 3 F 1S 0.00008 -0.00005 0.00000 -0.00033 -0.13318 36 2S 0.00089 0.00089 0.00000 -0.00260 0.29628 37 2PX -0.00023 -0.00024 0.00000 0.00041 -0.05699 38 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 39 2PZ 0.00015 0.00023 0.00000 -0.00010 0.04183 40 3S -0.00333 -0.00292 0.00000 0.00915 0.27533 41 3PX 0.00227 0.00286 0.00000 -0.00339 -0.03385 42 3PY 0.00000 0.00000 -0.00067 0.00000 0.00000 43 3PZ -0.00158 -0.00272 0.00000 0.00153 0.02403 44 4XX 0.00000 -0.00009 0.00000 -0.00052 0.01636 45 4YY 0.00069 0.00056 0.00000 -0.00181 0.00298 46 4ZZ 0.00036 -0.00052 0.00000 -0.00214 0.01149 47 4XY 0.00000 0.00000 0.00076 0.00000 0.00000 48 4XZ 0.00045 0.00107 0.00000 -0.00022 -0.01107 49 4YZ 0.00000 0.00000 -0.00060 0.00000 0.00000 50 4 F 1S 0.00008 0.00005 0.00000 -0.00033 -0.13318 51 2S 0.00089 -0.00089 0.00000 -0.00260 0.29628 52 2PX 0.00023 -0.00024 0.00000 -0.00041 0.05699 53 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 54 2PZ 0.00015 -0.00023 0.00000 -0.00010 0.04183 55 3S -0.00333 0.00292 0.00000 0.00915 0.27533 56 3PX -0.00227 0.00286 0.00000 0.00339 0.03385 57 3PY 0.00000 0.00000 -0.00067 0.00000 0.00000 58 3PZ -0.00158 0.00272 0.00000 0.00153 0.02403 59 4XX 0.00000 0.00009 0.00000 -0.00052 0.01636 60 4YY 0.00069 -0.00056 0.00000 -0.00181 0.00298 61 4ZZ 0.00036 0.00052 0.00000 -0.00214 0.01149 62 4XY 0.00000 0.00000 -0.00076 0.00000 0.00000 63 4XZ -0.00045 0.00107 0.00000 0.00022 0.01107 64 4YZ 0.00000 0.00000 -0.00060 0.00000 0.00000 65 5 F 1S -0.00001 0.00000 -0.00010 -0.00013 -0.05399 66 2S 0.00031 0.00000 -0.00139 -0.00074 0.11966 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00016 0.00000 -0.00036 0.00001 0.03426 69 2PZ 0.00001 0.00000 -0.00003 0.00007 -0.00300 70 3S -0.00104 0.00000 0.00455 0.00308 0.10727 71 3PX 0.00000 -0.00023 0.00000 0.00000 0.00000 72 3PY -0.00216 0.00000 0.00401 0.00048 0.01771 73 3PZ -0.00004 0.00000 0.00030 -0.00050 -0.00199 74 4XX 0.00026 0.00000 -0.00100 -0.00048 0.00271 75 4YY -0.00086 0.00000 0.00064 -0.00057 0.00986 76 4ZZ 0.00024 0.00000 -0.00098 -0.00049 0.00250 77 4XY 0.00000 -0.00073 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00013 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00004 -0.00074 0.00034 11 12 13 14 15 (B1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -1.26018 -1.19469 -1.17984 -0.78958 -0.61578 1 1 S 1S 0.00000 0.00000 0.01070 0.06580 0.00000 2 2S 0.00000 0.00000 -0.04769 -0.28581 0.00000 3 2PX -0.06530 0.00000 0.00000 0.00000 -0.16410 4 2PY 0.00000 -0.07054 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.01823 0.01738 0.00000 6 3S 0.00000 0.00000 0.09701 0.71056 0.00000 7 3PX 0.13152 0.00000 0.00000 0.00000 0.42441 8 3PY 0.00000 0.14552 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.03467 -0.04943 0.00000 10 4S 0.00000 0.00000 0.01634 0.07645 0.00000 11 4PX -0.00610 0.00000 0.00000 0.00000 0.03828 12 4PY 0.00000 -0.00125 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00112 0.04100 0.00000 14 5XX 0.00000 0.00000 -0.02767 -0.00534 0.00000 15 5YY 0.00000 0.00000 0.05107 -0.01871 0.00000 16 5ZZ 0.00000 0.00000 -0.02283 -0.01020 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.04806 0.00000 0.00000 0.00000 -0.06688 19 5YZ 0.00000 -0.01109 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.15990 -0.14723 0.06034 0.00000 21 2S 0.00000 0.35362 0.32645 -0.12985 0.00000 22 2PX 0.00861 0.00000 0.00000 0.00000 0.08539 23 2PY 0.00000 -0.05326 -0.04437 -0.11866 0.00000 24 2PZ 0.00000 0.00257 0.00603 0.00932 0.00000 25 3S 0.00000 0.34679 0.32424 -0.18282 0.00000 26 3PX 0.00384 0.00000 0.00000 0.00000 0.05292 27 3PY 0.00000 -0.03542 -0.03176 -0.06394 0.00000 28 3PZ 0.00000 0.00131 0.00326 0.00316 0.00000 29 4XX 0.00000 0.00423 0.00382 -0.00014 0.00000 30 4YY 0.00000 0.02148 0.01687 0.01033 0.00000 31 4ZZ 0.00000 0.00377 0.00347 0.00044 0.00000 32 4XY 0.00001 0.00000 0.00000 0.00000 -0.00546 33 4XZ -0.00062 0.00000 0.00000 0.00000 0.00093 34 4YZ 0.00000 -0.00067 -0.00039 -0.00099 0.00000 35 3 F 1S -0.16119 0.00000 0.07552 0.06733 0.04901 36 2S 0.36500 0.00000 -0.16911 -0.15613 -0.09627 37 2PX -0.04613 0.00000 0.01090 -0.14513 -0.22759 38 2PY 0.00000 0.01549 0.00000 0.00000 0.00000 39 2PZ 0.04195 0.00000 -0.00695 0.11607 0.29160 40 3S 0.33632 0.00000 -0.17277 -0.18898 -0.19115 41 3PX -0.02678 0.00000 0.01126 -0.08273 -0.12919 42 3PY 0.00000 0.00809 0.00000 0.00000 0.00000 43 3PZ 0.02388 0.00000 -0.00776 0.06184 0.17328 44 4XX 0.01673 0.00000 -0.00643 0.00516 0.00955 45 4YY 0.00590 0.00000 0.00021 -0.00595 0.00282 46 4ZZ 0.01313 0.00000 -0.00451 0.00121 0.01493 47 4XY 0.00000 -0.00077 0.00000 0.00000 0.00000 48 4XZ -0.00952 0.00000 0.00358 -0.00872 -0.01295 49 4YZ 0.00000 0.00045 0.00000 0.00000 0.00000 50 4 F 1S 0.16119 0.00000 0.07552 0.06733 -0.04901 51 2S -0.36500 0.00000 -0.16911 -0.15613 0.09627 52 2PX -0.04613 0.00000 -0.01090 0.14513 -0.22759 53 2PY 0.00000 0.01549 0.00000 0.00000 0.00000 54 2PZ -0.04195 0.00000 -0.00695 0.11607 -0.29160 55 3S -0.33632 0.00000 -0.17277 -0.18898 0.19115 56 3PX -0.02678 0.00000 -0.01126 0.08273 -0.12919 57 3PY 0.00000 0.00809 0.00000 0.00000 0.00000 58 3PZ -0.02388 0.00000 -0.00776 0.06184 -0.17328 59 4XX -0.01673 0.00000 -0.00643 0.00516 -0.00955 60 4YY -0.00590 0.00000 0.00021 -0.00595 -0.00282 61 4ZZ -0.01313 0.00000 -0.00451 0.00121 -0.01493 62 4XY 0.00000 0.00077 0.00000 0.00000 0.00000 63 4XZ -0.00952 0.00000 -0.00358 0.00872 -0.01295 64 4YZ 0.00000 0.00045 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.15990 -0.14723 0.06034 0.00000 66 2S 0.00000 -0.35362 0.32645 -0.12985 0.00000 67 2PX 0.00861 0.00000 0.00000 0.00000 0.08539 68 2PY 0.00000 -0.05326 0.04437 0.11866 0.00000 69 2PZ 0.00000 -0.00257 0.00603 0.00932 0.00000 70 3S 0.00000 -0.34679 0.32424 -0.18282 0.00000 71 3PX 0.00384 0.00000 0.00000 0.00000 0.05292 72 3PY 0.00000 -0.03542 0.03176 0.06394 0.00000 73 3PZ 0.00000 -0.00131 0.00326 0.00316 0.00000 74 4XX 0.00000 -0.00423 0.00382 -0.00014 0.00000 75 4YY 0.00000 -0.02148 0.01687 0.01033 0.00000 76 4ZZ 0.00000 -0.00377 0.00347 0.00044 0.00000 77 4XY -0.00001 0.00000 0.00000 0.00000 0.00546 78 4XZ -0.00062 0.00000 0.00000 0.00000 0.00093 79 4YZ 0.00000 -0.00067 0.00039 0.00099 0.00000 16 17 18 19 20 (B2)--O (A1)--O (A2)--O (A1)--O (B2)--O Eigenvalues -- -0.59433 -0.57934 -0.50822 -0.49103 -0.47595 1 1 S 1S 0.00000 0.01789 0.00000 -0.00888 0.00000 2 2S 0.00000 -0.08077 0.00000 0.04187 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.16388 0.00000 0.00000 0.00000 0.06256 5 2PZ 0.00000 -0.16192 0.00000 0.04359 0.00000 6 3S 0.00000 0.19411 0.00000 -0.08950 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.42856 0.00000 0.00000 0.00000 -0.16773 9 3PZ 0.00000 0.42094 0.00000 -0.11267 0.00000 10 4S 0.00000 0.09881 0.00000 -0.09767 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.02128 0.00000 0.00000 0.00000 0.01962 13 4PZ 0.00000 0.09962 0.00000 0.03893 0.00000 14 5XX 0.00000 0.01264 0.00000 0.09957 0.00000 15 5YY 0.00000 0.03515 0.00000 -0.07798 0.00000 16 5ZZ 0.00000 -0.06740 0.00000 -0.01975 0.00000 17 5XY 0.00000 0.00000 0.08657 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ -0.04349 0.00000 0.00000 0.00000 -0.06295 20 2 F 1S 0.05174 0.01464 0.00000 -0.01620 -0.00905 21 2S -0.11421 -0.02929 0.00000 0.02237 0.00852 22 2PX 0.00000 0.00000 0.20616 0.00000 0.00000 23 2PY -0.29929 -0.08302 0.00000 0.20168 0.18577 24 2PZ -0.01263 0.13142 0.00000 -0.04815 -0.24276 25 3S -0.17251 -0.05583 0.00000 0.07971 0.04831 26 3PX 0.00000 0.00000 0.16469 0.00000 0.00000 27 3PY -0.18263 -0.05117 0.00000 0.12980 0.12461 28 3PZ -0.01720 0.08411 0.00000 -0.03345 -0.18701 29 4XX -0.00106 0.00243 0.00000 -0.00148 -0.00084 30 4YY 0.01619 0.00489 0.00000 -0.01431 -0.01929 31 4ZZ -0.00213 -0.00031 0.00000 -0.00696 -0.00357 32 4XY 0.00000 0.00000 -0.01524 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00246 0.00000 0.00000 34 4YZ 0.00245 -0.00869 0.00000 0.00234 0.01516 35 3 F 1S 0.00000 -0.02220 0.00000 0.00477 0.00000 36 2S 0.00000 0.04061 0.00000 -0.01652 0.00000 37 2PX 0.00000 0.30997 0.00000 0.03344 0.00000 38 2PY 0.20538 0.00000 0.39584 0.00000 0.33399 39 2PZ 0.00000 0.06190 0.00000 0.40765 0.00000 40 3S 0.00000 0.09698 0.00000 0.01363 0.00000 41 3PX 0.00000 0.20052 0.00000 0.02757 0.00000 42 3PY 0.13679 0.00000 0.28572 0.00000 0.24117 43 3PZ 0.00000 0.05474 0.00000 0.28982 0.00000 44 4XX 0.00000 -0.02379 0.00000 -0.01116 0.00000 45 4YY 0.00000 -0.00221 0.00000 -0.00558 0.00000 46 4ZZ 0.00000 0.00725 0.00000 0.01453 0.00000 47 4XY -0.01124 0.00000 -0.01583 0.00000 -0.01417 48 4XZ 0.00000 0.00266 0.00000 -0.01266 0.00000 49 4YZ 0.00803 0.00000 0.01577 0.00000 0.00752 50 4 F 1S 0.00000 -0.02220 0.00000 0.00477 0.00000 51 2S 0.00000 0.04061 0.00000 -0.01652 0.00000 52 2PX 0.00000 -0.30997 0.00000 -0.03344 0.00000 53 2PY 0.20538 0.00000 -0.39584 0.00000 0.33399 54 2PZ 0.00000 0.06190 0.00000 0.40765 0.00000 55 3S 0.00000 0.09698 0.00000 0.01363 0.00000 56 3PX 0.00000 -0.20052 0.00000 -0.02757 0.00000 57 3PY 0.13679 0.00000 -0.28572 0.00000 0.24117 58 3PZ 0.00000 0.05474 0.00000 0.28982 0.00000 59 4XX 0.00000 -0.02379 0.00000 -0.01116 0.00000 60 4YY 0.00000 -0.00221 0.00000 -0.00558 0.00000 61 4ZZ 0.00000 0.00725 0.00000 0.01453 0.00000 62 4XY 0.01124 0.00000 -0.01583 0.00000 0.01417 63 4XZ 0.00000 -0.00266 0.00000 0.01266 0.00000 64 4YZ 0.00803 0.00000 -0.01577 0.00000 0.00752 65 5 F 1S -0.05174 0.01464 0.00000 -0.01620 0.00905 66 2S 0.11421 -0.02929 0.00000 0.02237 -0.00852 67 2PX 0.00000 0.00000 -0.20616 0.00000 0.00000 68 2PY -0.29929 0.08302 0.00000 -0.20168 0.18577 69 2PZ 0.01263 0.13142 0.00000 -0.04815 0.24276 70 3S 0.17251 -0.05583 0.00000 0.07971 -0.04831 71 3PX 0.00000 0.00000 -0.16469 0.00000 0.00000 72 3PY -0.18263 0.05117 0.00000 -0.12980 0.12461 73 3PZ 0.01720 0.08411 0.00000 -0.03345 0.18701 74 4XX 0.00106 0.00243 0.00000 -0.00148 0.00084 75 4YY -0.01619 0.00489 0.00000 -0.01431 0.01929 76 4ZZ 0.00213 -0.00031 0.00000 -0.00696 0.00357 77 4XY 0.00000 0.00000 -0.01524 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00246 0.00000 0.00000 79 4YZ 0.00245 0.00869 0.00000 -0.00234 0.01516 21 22 23 24 25 (B1)--O (A1)--O (B1)--O (B2)--O (A2)--O Eigenvalues -- -0.47335 -0.42584 -0.41723 -0.40584 -0.39779 1 1 S 1S 0.00000 0.00663 0.00000 0.00000 0.00000 2 2S 0.00000 -0.03200 0.00000 0.00000 0.00000 3 2PX -0.00874 0.00000 -0.00972 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.01176 0.00000 5 2PZ 0.00000 -0.04304 0.00000 0.00000 0.00000 6 3S 0.00000 0.07257 0.00000 0.00000 0.00000 7 3PX 0.02131 0.00000 0.02510 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03818 0.00000 9 3PZ 0.00000 0.11639 0.00000 0.00000 0.00000 10 4S 0.00000 0.06127 0.00000 0.00000 0.00000 11 4PX 0.11618 0.00000 0.10988 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.12396 0.00000 13 4PZ 0.00000 0.10337 0.00000 0.00000 0.00000 14 5XX 0.00000 0.01698 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.07451 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.04064 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.03348 18 5XZ 0.05262 0.00000 0.02828 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.04221 0.00000 20 2 F 1S 0.00000 -0.00554 0.00000 0.00500 0.00000 21 2S 0.00000 0.00591 0.00000 0.00800 0.00000 22 2PX 0.05404 0.00000 0.44120 0.00000 0.41520 23 2PY 0.00000 0.24359 0.00000 0.13365 0.00000 24 2PZ 0.00000 0.34912 0.00000 0.38973 0.00000 25 3S 0.00000 0.01861 0.00000 -0.07740 0.00000 26 3PX 0.02901 0.00000 0.30967 0.00000 0.29687 27 3PY 0.00000 0.17335 0.00000 0.10942 0.00000 28 3PZ 0.00000 0.24335 0.00000 0.27837 0.00000 29 4XX 0.00000 -0.00144 0.00000 0.01162 0.00000 30 4YY 0.00000 -0.01441 0.00000 -0.00247 0.00000 31 4ZZ 0.00000 0.00204 0.00000 0.01163 0.00000 32 4XY -0.00138 0.00000 -0.01647 0.00000 -0.01439 33 4XZ 0.00193 0.00000 0.00161 0.00000 0.00370 34 4YZ 0.00000 -0.01350 0.00000 -0.01397 0.00000 35 3 F 1S 0.00103 -0.00403 0.00641 0.00000 0.00000 36 2S 0.00464 0.01224 -0.01886 0.00000 0.00000 37 2PX 0.39781 -0.17157 0.02736 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.25752 -0.26433 39 2PZ 0.25751 -0.05400 -0.16474 0.00000 0.00000 40 3S -0.04167 0.02196 -0.03770 0.00000 0.00000 41 3PX 0.27292 -0.12876 0.01943 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.15121 -0.16729 43 3PZ 0.16986 -0.04330 -0.12105 0.00000 0.00000 44 4XX -0.01645 0.01161 -0.00439 0.00000 0.00000 45 4YY 0.00404 -0.00604 0.00556 0.00000 0.00000 46 4ZZ 0.01851 -0.00027 -0.00926 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00086 0.00544 48 4XZ 0.00302 -0.00199 0.00581 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00499 -0.00225 50 4 F 1S -0.00103 -0.00403 -0.00641 0.00000 0.00000 51 2S -0.00464 0.01224 0.01886 0.00000 0.00000 52 2PX 0.39781 0.17157 0.02736 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.25752 0.26433 54 2PZ -0.25751 -0.05400 0.16474 0.00000 0.00000 55 3S 0.04167 0.02196 0.03770 0.00000 0.00000 56 3PX 0.27292 0.12876 0.01943 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.15121 0.16729 58 3PZ -0.16986 -0.04330 0.12105 0.00000 0.00000 59 4XX 0.01645 0.01161 0.00439 0.00000 0.00000 60 4YY -0.00404 -0.00604 -0.00556 0.00000 0.00000 61 4ZZ -0.01851 -0.00027 0.00926 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00086 0.00544 63 4XZ 0.00302 0.00199 0.00581 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00499 0.00225 65 5 F 1S 0.00000 -0.00554 0.00000 -0.00500 0.00000 66 2S 0.00000 0.00591 0.00000 -0.00800 0.00000 67 2PX 0.05404 0.00000 0.44120 0.00000 -0.41520 68 2PY 0.00000 -0.24359 0.00000 0.13365 0.00000 69 2PZ 0.00000 0.34912 0.00000 -0.38973 0.00000 70 3S 0.00000 0.01861 0.00000 0.07740 0.00000 71 3PX 0.02901 0.00000 0.30967 0.00000 -0.29687 72 3PY 0.00000 -0.17335 0.00000 0.10942 0.00000 73 3PZ 0.00000 0.24335 0.00000 -0.27837 0.00000 74 4XX 0.00000 -0.00144 0.00000 -0.01162 0.00000 75 4YY 0.00000 -0.01441 0.00000 0.00247 0.00000 76 4ZZ 0.00000 0.00204 0.00000 -0.01163 0.00000 77 4XY 0.00138 0.00000 0.01647 0.00000 -0.01439 78 4XZ 0.00193 0.00000 0.00161 0.00000 -0.00370 79 4YZ 0.00000 0.01350 0.00000 -0.01397 0.00000 26 27 28 29 30 (A1)--O (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- -0.34285 -0.07952 -0.00768 0.05897 0.25354 1 1 S 1S 0.03358 0.00000 0.05102 0.00000 -0.04724 2 2S -0.15993 0.00000 -0.19105 0.00000 -0.00986 3 2PX 0.00000 -0.24502 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.27682 0.00000 5 2PZ -0.13185 0.00000 0.21187 0.00000 0.16837 6 3S 0.36421 0.00000 0.75994 0.00000 -1.33388 7 3PX 0.00000 0.74050 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.87196 0.00000 9 3PZ 0.36774 0.00000 -0.66938 0.00000 -0.66371 10 4S 0.37397 0.00000 0.09601 0.00000 2.25948 11 4PX 0.00000 0.60095 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.71225 0.00000 13 4PZ 0.05218 0.00000 -0.42510 0.00000 0.22279 14 5XX 0.01342 0.00000 -0.04901 0.00000 -0.08559 15 5YY -0.09872 0.00000 0.00353 0.00000 -0.05541 16 5ZZ 0.04293 0.00000 0.01374 0.00000 0.09124 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.13786 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.04142 0.00000 20 2 F 1S 0.00980 0.00000 0.01682 0.06135 0.02933 21 2S -0.00750 0.00000 -0.04520 -0.09855 -0.00426 22 2PX 0.00000 -0.15375 0.00000 0.00000 0.00000 23 2PY 0.27183 0.00000 0.17206 0.30449 -0.05056 24 2PZ -0.27865 0.00000 0.09488 -0.07550 0.01219 25 3S -0.10189 0.00000 -0.07848 -0.50125 -0.42764 26 3PX 0.00000 -0.15640 0.00000 0.00000 0.00000 27 3PY 0.21668 0.00000 0.14549 0.34142 0.13182 28 3PZ -0.20433 0.00000 0.09210 -0.04564 -0.01627 29 4XX 0.00798 0.00000 -0.00559 0.01950 0.03394 30 4YY -0.00255 0.00000 0.00498 0.01606 -0.01031 31 4ZZ 0.00987 0.00000 -0.00524 0.02197 0.04048 32 4XY 0.00000 -0.00185 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00732 0.00000 0.00000 0.00000 34 4YZ 0.00502 0.00000 0.00525 -0.00656 0.01458 35 3 F 1S 0.00830 0.04079 0.04464 0.00000 0.03591 36 2S -0.00790 -0.03118 -0.10164 0.00000 -0.08284 37 2PX 0.01719 0.08047 0.30930 0.00000 0.05517 38 2PY 0.00000 0.00000 0.00000 -0.11922 0.00000 39 2PZ -0.13427 -0.24227 -0.11086 0.00000 0.02093 40 3S -0.07286 -0.40499 -0.28704 0.00000 -0.36595 41 3PX 0.02048 0.10135 0.28536 0.00000 0.14738 42 3PY 0.00000 0.00000 0.00000 -0.14069 0.00000 43 3PZ -0.10982 -0.23284 -0.10952 0.00000 -0.11846 44 4XX 0.00174 0.02592 0.01304 0.00000 0.00694 45 4YY 0.00497 0.02468 0.00006 0.00000 0.00213 46 4ZZ 0.00272 0.03916 -0.00350 0.00000 -0.01945 47 4XY 0.00000 0.00000 0.00000 -0.00452 0.00000 48 4XZ 0.00590 0.00168 -0.00015 0.00000 0.03195 49 4YZ 0.00000 0.00000 0.00000 0.00708 0.00000 50 4 F 1S 0.00830 -0.04079 0.04464 0.00000 0.03591 51 2S -0.00790 0.03118 -0.10164 0.00000 -0.08284 52 2PX -0.01719 0.08047 -0.30930 0.00000 -0.05517 53 2PY 0.00000 0.00000 0.00000 -0.11922 0.00000 54 2PZ -0.13427 0.24227 -0.11086 0.00000 0.02093 55 3S -0.07286 0.40499 -0.28704 0.00000 -0.36595 56 3PX -0.02048 0.10135 -0.28536 0.00000 -0.14738 57 3PY 0.00000 0.00000 0.00000 -0.14069 0.00000 58 3PZ -0.10982 0.23284 -0.10952 0.00000 -0.11846 59 4XX 0.00174 -0.02592 0.01304 0.00000 0.00694 60 4YY 0.00497 -0.02468 0.00006 0.00000 0.00213 61 4ZZ 0.00272 -0.03916 -0.00350 0.00000 -0.01945 62 4XY 0.00000 0.00000 0.00000 0.00452 0.00000 63 4XZ -0.00590 0.00168 0.00015 0.00000 -0.03195 64 4YZ 0.00000 0.00000 0.00000 0.00708 0.00000 65 5 F 1S 0.00980 0.00000 0.01682 -0.06135 0.02933 66 2S -0.00750 0.00000 -0.04520 0.09855 -0.00426 67 2PX 0.00000 -0.15375 0.00000 0.00000 0.00000 68 2PY -0.27183 0.00000 -0.17206 0.30449 0.05056 69 2PZ -0.27865 0.00000 0.09488 0.07550 0.01219 70 3S -0.10189 0.00000 -0.07848 0.50125 -0.42764 71 3PX 0.00000 -0.15640 0.00000 0.00000 0.00000 72 3PY -0.21668 0.00000 -0.14549 0.34142 -0.13182 73 3PZ -0.20433 0.00000 0.09210 0.04564 -0.01627 74 4XX 0.00798 0.00000 -0.00559 -0.01950 0.03394 75 4YY -0.00255 0.00000 0.00498 -0.01606 -0.01031 76 4ZZ 0.00987 0.00000 -0.00524 -0.02197 0.04048 77 4XY 0.00000 0.00185 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00732 0.00000 0.00000 0.00000 79 4YZ -0.00502 0.00000 -0.00525 -0.00656 -0.01458 31 32 33 34 35 (B1)--V (B2)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 0.29946 0.30266 0.30591 0.54175 0.56908 1 1 S 1S 0.00000 0.00000 0.01884 0.00000 0.00000 2 2S 0.00000 0.00000 0.05715 0.00000 0.00000 3 2PX 0.26143 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.21271 0.00000 0.00000 -0.04752 5 2PZ 0.00000 0.00000 0.17640 0.00000 0.00000 6 3S 0.00000 0.00000 0.72208 0.00000 0.00000 7 3PX -1.09753 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.94232 0.00000 0.00000 0.23192 9 3PZ 0.00000 0.00000 -0.78957 0.00000 0.00000 10 4S 0.00000 0.00000 -1.63264 0.00000 0.00000 11 4PX 1.56652 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.89059 0.00000 0.00000 -0.38597 13 4PZ 0.00000 0.00000 1.70909 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.10062 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00631 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.08076 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.81129 0.00000 18 5XZ 0.01276 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.17209 0.00000 0.00000 0.78927 20 2 F 1S 0.00000 0.04355 -0.02589 0.00000 -0.00702 21 2S 0.00000 0.08575 -0.00806 0.00000 0.14477 22 2PX -0.05961 0.00000 0.00000 -0.23517 0.00000 23 2PY 0.00000 -0.17878 0.02491 0.00000 -0.01026 24 2PZ 0.00000 -0.07327 -0.08540 0.00000 -0.22339 25 3S 0.00000 -0.87051 0.39568 0.00000 -0.09505 26 3PX -0.13257 0.00000 0.00000 0.07679 0.00000 27 3PY 0.00000 0.08025 -0.13478 0.00000 -0.02963 28 3PZ 0.00000 -0.01324 -0.14300 0.00000 0.08613 29 4XX 0.00000 0.08878 -0.03670 0.00000 0.04367 30 4YY 0.00000 0.02780 0.00159 0.00000 0.05551 31 4ZZ 0.00000 0.09461 -0.03529 0.00000 0.06006 32 4XY 0.02871 0.00000 0.00000 -0.10735 0.00000 33 4XZ 0.00525 0.00000 0.00000 0.00357 0.00000 34 4YZ 0.00000 -0.01627 0.02075 0.00000 -0.10583 35 3 F 1S 0.01868 0.00000 -0.05058 0.00000 0.00000 36 2S 0.10323 0.00000 -0.01819 0.00000 0.00000 37 2PX -0.17738 0.00000 0.06322 0.00000 0.00000 38 2PY 0.00000 -0.03845 0.00000 -0.20671 0.21650 39 2PZ 0.07768 0.00000 -0.11102 0.00000 0.00000 40 3S -0.55717 0.00000 0.82605 0.00000 0.00000 41 3PX -0.07283 0.00000 -0.19914 0.00000 0.00000 42 3PY 0.00000 -0.17255 0.00000 0.06382 -0.05206 43 3PZ -0.04387 0.00000 0.00124 0.00000 0.00000 44 4XX 0.05999 0.00000 -0.01264 0.00000 0.00000 45 4YY 0.06347 0.00000 -0.06469 0.00000 0.00000 46 4ZZ 0.04224 0.00000 -0.07411 0.00000 0.00000 47 4XY 0.00000 0.04129 0.00000 -0.05877 0.07915 48 4XZ 0.03400 0.00000 -0.03572 0.00000 0.00000 49 4YZ 0.00000 -0.02363 0.00000 0.07913 -0.02238 50 4 F 1S -0.01868 0.00000 -0.05058 0.00000 0.00000 51 2S -0.10323 0.00000 -0.01819 0.00000 0.00000 52 2PX -0.17738 0.00000 -0.06322 0.00000 0.00000 53 2PY 0.00000 -0.03845 0.00000 0.20671 0.21650 54 2PZ -0.07768 0.00000 -0.11102 0.00000 0.00000 55 3S 0.55717 0.00000 0.82605 0.00000 0.00000 56 3PX -0.07283 0.00000 0.19914 0.00000 0.00000 57 3PY 0.00000 -0.17255 0.00000 -0.06382 -0.05206 58 3PZ 0.04387 0.00000 0.00124 0.00000 0.00000 59 4XX -0.05999 0.00000 -0.01264 0.00000 0.00000 60 4YY -0.06347 0.00000 -0.06469 0.00000 0.00000 61 4ZZ -0.04224 0.00000 -0.07411 0.00000 0.00000 62 4XY 0.00000 -0.04129 0.00000 -0.05877 -0.07915 63 4XZ 0.03400 0.00000 0.03572 0.00000 0.00000 64 4YZ 0.00000 -0.02363 0.00000 -0.07913 -0.02238 65 5 F 1S 0.00000 -0.04355 -0.02589 0.00000 0.00702 66 2S 0.00000 -0.08575 -0.00806 0.00000 -0.14477 67 2PX -0.05961 0.00000 0.00000 0.23517 0.00000 68 2PY 0.00000 -0.17878 -0.02491 0.00000 -0.01026 69 2PZ 0.00000 0.07327 -0.08540 0.00000 0.22339 70 3S 0.00000 0.87051 0.39568 0.00000 0.09505 71 3PX -0.13257 0.00000 0.00000 -0.07679 0.00000 72 3PY 0.00000 0.08025 0.13478 0.00000 -0.02963 73 3PZ 0.00000 0.01324 -0.14300 0.00000 -0.08613 74 4XX 0.00000 -0.08878 -0.03670 0.00000 -0.04367 75 4YY 0.00000 -0.02780 0.00159 0.00000 -0.05551 76 4ZZ 0.00000 -0.09461 -0.03529 0.00000 -0.06006 77 4XY -0.02871 0.00000 0.00000 -0.10735 0.00000 78 4XZ 0.00525 0.00000 0.00000 -0.00357 0.00000 79 4YZ 0.00000 -0.01627 -0.02075 0.00000 -0.10583 36 37 38 39 40 (A1)--V (B1)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 0.57818 0.80833 0.84342 1.07963 1.09457 1 1 S 1S 0.00130 0.00000 -0.00360 0.00166 0.00000 2 2S 0.01641 0.00000 0.00304 0.00061 0.00000 3 2PX 0.00000 0.03352 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.06730 0.00000 -0.01335 -0.01876 0.00000 6 3S 0.08948 0.00000 -0.08989 0.06311 0.00000 7 3PX 0.00000 -0.09029 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.26679 0.00000 0.05010 0.11933 0.00000 10 4S -0.26111 0.00000 0.01921 -0.18080 0.00000 11 4PX 0.00000 -0.12323 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.09785 0.00000 0.06575 -0.12132 0.00000 14 5XX -0.70313 0.00000 -0.51690 0.20423 0.00000 15 5YY -0.03833 0.00000 0.86870 -0.30804 0.00000 16 5ZZ 0.75566 0.00000 -0.38813 0.05516 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.46682 18 5XZ 0.00000 0.89325 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00337 0.00000 0.00917 -0.05189 0.00000 21 2S 0.05851 0.00000 -0.58376 -0.74800 0.00000 22 2PX 0.00000 0.11948 0.00000 0.00000 -0.37101 23 2PY -0.00897 0.00000 0.12491 -0.33846 0.00000 24 2PZ 0.02632 0.00000 -0.05808 0.04942 0.00000 25 3S -0.04155 0.00000 0.85078 1.56130 0.00000 26 3PX 0.00000 -0.07293 0.00000 0.00000 0.40942 27 3PY -0.02929 0.00000 0.14735 0.24456 0.00000 28 3PZ -0.00871 0.00000 0.01406 -0.03289 0.00000 29 4XX -0.00890 0.00000 -0.24487 -0.33948 0.00000 30 4YY 0.02397 0.00000 -0.16108 -0.40655 0.00000 31 4ZZ 0.04856 0.00000 -0.23948 -0.33113 0.00000 32 4XY 0.00000 0.03822 0.00000 0.00000 0.03528 33 4XZ 0.00000 0.04126 0.00000 0.00000 -0.07505 34 4YZ 0.00559 0.00000 -0.02659 0.01758 0.00000 35 3 F 1S -0.01006 -0.01112 -0.01183 0.03193 0.00000 36 2S 0.08116 0.60867 0.16937 0.52554 0.00000 37 2PX 0.13450 -0.06718 -0.04683 0.32912 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.46866 39 2PZ 0.24330 0.04215 0.03329 -0.12123 0.00000 40 3S -0.02552 -0.82562 -0.15396 -1.04672 0.00000 41 3PX -0.12815 -0.18850 -0.10614 -0.33232 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.54495 43 3PZ -0.03519 0.15703 0.09016 0.10682 0.00000 44 4XX 0.12004 0.21222 0.03130 0.22319 0.00000 45 4YY 0.01723 0.21110 0.11996 0.25973 0.00000 46 4ZZ -0.07133 0.26438 0.01985 0.25008 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.03583 48 4XZ 0.03206 0.03908 0.00400 -0.01985 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03155 50 4 F 1S -0.01006 0.01112 -0.01183 0.03193 0.00000 51 2S 0.08116 -0.60867 0.16937 0.52554 0.00000 52 2PX -0.13450 -0.06718 0.04683 -0.32912 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.46866 54 2PZ 0.24330 -0.04215 0.03329 -0.12123 0.00000 55 3S -0.02552 0.82562 -0.15396 -1.04672 0.00000 56 3PX 0.12815 -0.18850 0.10614 0.33232 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.54495 58 3PZ -0.03519 -0.15703 0.09016 0.10682 0.00000 59 4XX 0.12004 -0.21222 0.03130 0.22319 0.00000 60 4YY 0.01723 -0.21110 0.11996 0.25973 0.00000 61 4ZZ -0.07133 -0.26438 0.01985 0.25008 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.03583 63 4XZ -0.03206 0.03908 -0.00400 0.01985 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.03155 65 5 F 1S -0.00337 0.00000 0.00917 -0.05189 0.00000 66 2S 0.05851 0.00000 -0.58376 -0.74800 0.00000 67 2PX 0.00000 0.11948 0.00000 0.00000 0.37101 68 2PY 0.00897 0.00000 -0.12491 0.33846 0.00000 69 2PZ 0.02632 0.00000 -0.05808 0.04942 0.00000 70 3S -0.04155 0.00000 0.85078 1.56130 0.00000 71 3PX 0.00000 -0.07293 0.00000 0.00000 -0.40942 72 3PY 0.02929 0.00000 -0.14735 -0.24456 0.00000 73 3PZ -0.00871 0.00000 0.01406 -0.03289 0.00000 74 4XX -0.00890 0.00000 -0.24487 -0.33948 0.00000 75 4YY 0.02397 0.00000 -0.16108 -0.40655 0.00000 76 4ZZ 0.04856 0.00000 -0.23948 -0.33113 0.00000 77 4XY 0.00000 -0.03822 0.00000 0.00000 0.03528 78 4XZ 0.00000 0.04126 0.00000 0.00000 0.07505 79 4YZ -0.00559 0.00000 0.02659 -0.01758 0.00000 41 42 43 44 45 (B1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 1.10545 1.12448 1.12703 1.18001 1.18737 1 1 S 1S 0.00000 0.00000 0.01364 -0.00524 0.00000 2 2S 0.00000 0.00000 0.01674 0.00608 0.00000 3 2PX -0.03558 0.00000 0.00000 0.00000 0.02504 4 2PY 0.00000 0.03451 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.02617 -0.02737 0.00000 6 3S 0.00000 0.00000 0.36832 -0.09762 0.00000 7 3PX 0.23434 0.00000 0.00000 0.00000 -0.13737 8 3PY 0.00000 -0.18876 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.17839 0.16609 0.00000 10 4S 0.00000 0.00000 -0.42694 -0.15160 0.00000 11 4PX -0.43022 0.00000 0.00000 0.00000 -0.40209 12 4PY 0.00000 -0.18488 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.06580 -0.04839 0.00000 14 5XX 0.00000 0.00000 -0.04864 -0.26568 0.00000 15 5YY 0.00000 0.00000 -0.05830 -0.08171 0.00000 16 5ZZ 0.00000 0.00000 0.34436 0.22730 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.32268 0.00000 0.00000 0.00000 0.29878 19 5YZ 0.00000 0.41637 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00568 -0.03374 -0.00470 0.00000 21 2S 0.00000 0.23996 -0.46449 -0.04311 0.00000 22 2PX 0.10938 0.00000 0.00000 0.00000 -0.50749 23 2PY 0.00000 0.28669 -0.33698 0.12343 0.00000 24 2PZ 0.00000 0.34376 -0.10978 0.33702 0.00000 25 3S 0.00000 -0.35478 1.00917 0.12100 0.00000 26 3PX -0.08031 0.00000 0.00000 0.00000 0.61383 27 3PY 0.00000 -0.38255 0.32798 -0.18434 0.00000 28 3PZ 0.00000 -0.38274 0.13071 -0.37117 0.00000 29 4XX 0.00000 0.14173 -0.22313 0.02449 0.00000 30 4YY 0.00000 0.05342 -0.22452 -0.03821 0.00000 31 4ZZ 0.00000 0.12301 -0.23959 -0.03569 0.00000 32 4XY 0.00929 0.00000 0.00000 0.00000 -0.03534 33 4XZ -0.01927 0.00000 0.00000 0.00000 -0.05292 34 4YZ 0.00000 -0.04119 -0.01661 0.02008 0.00000 35 3 F 1S -0.05777 0.00000 -0.00856 -0.00214 -0.02797 36 2S -0.80855 0.00000 -0.24064 0.01078 -0.25084 37 2PX -0.28097 0.00000 -0.45532 -0.12263 0.28405 38 2PY 0.00000 -0.39561 0.00000 0.00000 0.00000 39 2PZ 0.43928 0.00000 -0.01780 -0.48986 0.17687 40 3S 1.76174 0.00000 0.45809 0.02378 0.69637 41 3PX 0.24915 0.00000 0.59652 0.10465 -0.44014 42 3PY 0.00000 0.48826 0.00000 0.00000 0.00000 43 3PZ -0.41620 0.00000 0.00243 0.64299 -0.08601 44 4XX -0.40895 0.00000 -0.04297 0.02293 -0.22938 45 4YY -0.38868 0.00000 -0.13350 0.11343 0.03991 46 4ZZ -0.35746 0.00000 -0.14735 -0.10363 -0.16472 47 4XY 0.00000 0.01689 0.00000 0.00000 0.00000 48 4XZ 0.00928 0.00000 -0.05624 0.03666 0.01092 49 4YZ 0.00000 -0.03008 0.00000 0.00000 0.00000 50 4 F 1S 0.05777 0.00000 -0.00856 -0.00214 0.02797 51 2S 0.80855 0.00000 -0.24064 0.01078 0.25084 52 2PX -0.28097 0.00000 0.45532 0.12263 0.28405 53 2PY 0.00000 -0.39561 0.00000 0.00000 0.00000 54 2PZ -0.43928 0.00000 -0.01780 -0.48986 -0.17687 55 3S -1.76174 0.00000 0.45809 0.02378 -0.69637 56 3PX 0.24915 0.00000 -0.59652 -0.10465 -0.44014 57 3PY 0.00000 0.48826 0.00000 0.00000 0.00000 58 3PZ 0.41620 0.00000 0.00243 0.64299 0.08601 59 4XX 0.40895 0.00000 -0.04297 0.02293 0.22938 60 4YY 0.38868 0.00000 -0.13350 0.11343 -0.03991 61 4ZZ 0.35746 0.00000 -0.14735 -0.10363 0.16472 62 4XY 0.00000 -0.01689 0.00000 0.00000 0.00000 63 4XZ 0.00928 0.00000 0.05624 -0.03666 0.01092 64 4YZ 0.00000 -0.03008 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 -0.00568 -0.03374 -0.00470 0.00000 66 2S 0.00000 -0.23996 -0.46449 -0.04311 0.00000 67 2PX 0.10938 0.00000 0.00000 0.00000 -0.50749 68 2PY 0.00000 0.28669 0.33698 -0.12343 0.00000 69 2PZ 0.00000 -0.34376 -0.10978 0.33702 0.00000 70 3S 0.00000 0.35478 1.00917 0.12100 0.00000 71 3PX -0.08031 0.00000 0.00000 0.00000 0.61383 72 3PY 0.00000 -0.38255 -0.32798 0.18434 0.00000 73 3PZ 0.00000 0.38274 0.13071 -0.37117 0.00000 74 4XX 0.00000 -0.14173 -0.22313 0.02449 0.00000 75 4YY 0.00000 -0.05342 -0.22452 -0.03821 0.00000 76 4ZZ 0.00000 -0.12301 -0.23959 -0.03569 0.00000 77 4XY -0.00929 0.00000 0.00000 0.00000 0.03534 78 4XZ -0.01927 0.00000 0.00000 0.00000 -0.05292 79 4YZ 0.00000 -0.04119 0.01661 -0.02008 0.00000 46 47 48 49 50 (B2)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 1.19754 1.29223 1.30478 1.34391 1.41910 1 1 S 1S 0.00000 -0.00663 0.00000 0.00000 0.00000 2 2S 0.00000 -0.01355 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00797 0.00000 0.00000 4 2PY -0.05058 0.00000 0.00000 0.00000 0.02428 5 2PZ 0.00000 -0.01876 0.00000 0.00000 0.00000 6 3S 0.00000 -0.19629 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01811 0.00000 0.00000 8 3PY 0.31807 0.00000 0.00000 0.00000 -0.17902 9 3PZ 0.00000 0.17212 0.00000 0.00000 0.00000 10 4S 0.00000 0.13508 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.91110 0.00000 0.00000 12 4PY -0.62993 0.00000 0.00000 0.00000 0.75158 13 4PZ 0.00000 -0.59468 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.09820 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.17767 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.13636 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06696 0.00000 18 5XZ 0.00000 0.00000 0.29175 0.00000 0.00000 19 5YZ 0.24802 0.00000 0.00000 0.00000 -0.02328 20 2 F 1S -0.04203 -0.00465 0.00000 0.00000 0.01642 21 2S -0.69804 -0.04673 0.00000 0.00000 0.20447 22 2PX 0.00000 0.00000 -0.23689 -0.49590 0.00000 23 2PY -0.41691 0.13574 0.00000 0.00000 0.18818 24 2PZ 0.36366 -0.54588 0.00000 0.00000 0.33961 25 3S 1.53706 0.08451 0.00000 0.00000 -0.62242 26 3PX 0.00000 0.00000 0.37408 0.63425 0.00000 27 3PY 0.45810 -0.20834 0.00000 0.00000 -0.21150 28 3PZ -0.42548 0.72276 0.00000 0.00000 -0.45858 29 4XX -0.34872 0.03365 0.00000 0.00000 0.08334 30 4YY -0.24465 -0.09135 0.00000 0.00000 -0.01623 31 4ZZ -0.34010 -0.00071 0.00000 0.00000 0.18374 32 4XY 0.00000 0.00000 -0.01510 0.14364 0.00000 33 4XZ 0.00000 0.00000 -0.05291 0.10335 0.00000 34 4YZ -0.07049 0.05233 0.00000 0.00000 -0.10461 35 3 F 1S 0.00000 0.01023 -0.05289 0.00000 0.00000 36 2S 0.00000 0.08091 -0.53637 0.00000 0.00000 37 2PX 0.00000 0.04488 -0.38781 0.00000 0.00000 38 2PY -0.01836 0.00000 0.00000 0.38969 0.45618 39 2PZ 0.00000 -0.27965 -0.39574 0.00000 0.00000 40 3S 0.00000 -0.30699 1.42259 0.00000 0.00000 41 3PX 0.00000 -0.01878 0.38111 0.00000 0.00000 42 3PY 0.08887 0.00000 0.00000 -0.51280 -0.69693 43 3PZ 0.00000 0.39654 0.65877 0.00000 0.00000 44 4XX 0.00000 0.09245 -0.25092 0.00000 0.00000 45 4YY 0.00000 0.01550 -0.17330 0.00000 0.00000 46 4ZZ 0.00000 0.02240 -0.34539 0.00000 0.00000 47 4XY 0.01194 0.00000 0.00000 -0.04817 -0.18201 48 4XZ 0.00000 0.10291 0.05073 0.00000 0.00000 49 4YZ -0.03669 0.00000 0.00000 0.07020 0.07655 50 4 F 1S 0.00000 0.01023 0.05289 0.00000 0.00000 51 2S 0.00000 0.08091 0.53637 0.00000 0.00000 52 2PX 0.00000 -0.04488 -0.38781 0.00000 0.00000 53 2PY -0.01836 0.00000 0.00000 -0.38969 0.45618 54 2PZ 0.00000 -0.27965 0.39574 0.00000 0.00000 55 3S 0.00000 -0.30699 -1.42259 0.00000 0.00000 56 3PX 0.00000 0.01878 0.38111 0.00000 0.00000 57 3PY 0.08887 0.00000 0.00000 0.51280 -0.69693 58 3PZ 0.00000 0.39654 -0.65877 0.00000 0.00000 59 4XX 0.00000 0.09245 0.25092 0.00000 0.00000 60 4YY 0.00000 0.01550 0.17330 0.00000 0.00000 61 4ZZ 0.00000 0.02240 0.34539 0.00000 0.00000 62 4XY -0.01194 0.00000 0.00000 -0.04817 0.18201 63 4XZ 0.00000 -0.10291 0.05073 0.00000 0.00000 64 4YZ -0.03669 0.00000 0.00000 -0.07020 0.07655 65 5 F 1S 0.04203 -0.00465 0.00000 0.00000 -0.01642 66 2S 0.69804 -0.04673 0.00000 0.00000 -0.20447 67 2PX 0.00000 0.00000 -0.23689 0.49590 0.00000 68 2PY -0.41691 -0.13574 0.00000 0.00000 0.18818 69 2PZ -0.36366 -0.54588 0.00000 0.00000 -0.33961 70 3S -1.53706 0.08451 0.00000 0.00000 0.62242 71 3PX 0.00000 0.00000 0.37408 -0.63425 0.00000 72 3PY 0.45810 0.20834 0.00000 0.00000 -0.21150 73 3PZ 0.42548 0.72276 0.00000 0.00000 0.45858 74 4XX 0.34872 0.03365 0.00000 0.00000 -0.08334 75 4YY 0.24465 -0.09135 0.00000 0.00000 0.01623 76 4ZZ 0.34010 -0.00071 0.00000 0.00000 -0.18374 77 4XY 0.00000 0.00000 0.01510 0.14364 0.00000 78 4XZ 0.00000 0.00000 -0.05291 -0.10335 0.00000 79 4YZ -0.07049 -0.05233 0.00000 0.00000 -0.10461 51 52 53 54 55 (B1)--V (A1)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 1.44844 1.45630 1.72997 1.73316 1.73724 1 1 S 1S 0.00000 0.00010 0.00216 0.00000 0.00000 2 2S 0.00000 0.05689 0.04160 0.00000 0.00000 3 2PX 0.04432 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.01632 5 2PZ 0.00000 -0.00345 -0.03177 0.00000 0.00000 6 3S 0.00000 0.20225 0.17850 0.00000 0.00000 7 3PX -0.33409 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.05796 9 3PZ 0.00000 -0.01980 0.12586 0.00000 0.00000 10 4S 0.00000 -0.97769 -0.75825 0.00000 0.00000 11 4PX -0.17554 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.40049 13 4PZ 0.00000 0.26358 0.44390 0.00000 0.00000 14 5XX 0.00000 0.14344 -0.05609 0.00000 0.00000 15 5YY 0.00000 -0.36994 -0.00547 0.00000 0.00000 16 5ZZ 0.00000 0.14078 0.09801 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.14689 0.00000 18 5XZ 0.19452 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.05318 20 2 F 1S 0.00000 -0.05824 -0.00968 0.00000 -0.02099 21 2S 0.00000 -0.75448 0.05005 0.00000 -0.29062 22 2PX 0.29416 0.00000 0.00000 -0.00992 0.00000 23 2PY 0.00000 0.33897 -0.10271 0.00000 0.01950 24 2PZ 0.00000 0.00477 -0.02643 0.00000 0.00719 25 3S 0.00000 1.71188 0.08704 0.00000 0.71241 26 3PX -0.37776 0.00000 0.00000 0.00173 0.00000 27 3PY 0.00000 -0.66675 0.08986 0.00000 -0.10340 28 3PZ 0.00000 -0.01971 0.01166 0.00000 -0.00051 29 4XX 0.00000 -0.20904 0.03074 0.00000 0.25082 30 4YY 0.00000 -0.55916 0.19906 0.00000 -0.21268 31 4ZZ 0.00000 -0.21307 -0.23956 0.00000 -0.38185 32 4XY -0.20560 0.00000 0.00000 0.00684 0.00000 33 4XZ -0.18909 0.00000 0.00000 0.41437 0.00000 34 4YZ 0.00000 0.03790 0.47761 0.00000 -0.03456 35 3 F 1S -0.04418 -0.00092 -0.03416 0.00000 0.00000 36 2S -0.70174 -0.03121 -0.50175 0.00000 0.00000 37 2PX 0.27131 -0.06787 0.06508 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 -0.03930 -0.01016 39 2PZ -0.17514 0.15544 0.00809 0.00000 0.00000 40 3S 1.47688 0.21851 1.20584 0.00000 0.00000 41 3PX -0.49237 0.07217 -0.22890 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.05599 0.05131 43 3PZ 0.36203 -0.21838 0.04485 0.00000 0.00000 44 4XX -0.42434 -0.09064 -0.48695 0.00000 0.00000 45 4YY -0.13723 0.21250 0.16475 0.00000 0.00000 46 4ZZ -0.28021 -0.12109 -0.24521 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.56691 0.18540 48 4XZ 0.19962 -0.27286 -0.05631 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.03468 0.55344 50 4 F 1S 0.04418 -0.00092 -0.03416 0.00000 0.00000 51 2S 0.70174 -0.03121 -0.50175 0.00000 0.00000 52 2PX 0.27131 0.06787 -0.06508 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.03930 -0.01016 54 2PZ 0.17514 0.15544 0.00809 0.00000 0.00000 55 3S -1.47688 0.21851 1.20584 0.00000 0.00000 56 3PX -0.49237 -0.07217 0.22890 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 -0.05599 0.05131 58 3PZ -0.36203 -0.21838 0.04485 0.00000 0.00000 59 4XX 0.42434 -0.09064 -0.48695 0.00000 0.00000 60 4YY 0.13723 0.21250 0.16475 0.00000 0.00000 61 4ZZ 0.28021 -0.12109 -0.24521 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.56691 -0.18540 63 4XZ 0.19962 0.27286 0.05631 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.03468 0.55344 65 5 F 1S 0.00000 -0.05824 -0.00968 0.00000 0.02099 66 2S 0.00000 -0.75448 0.05005 0.00000 0.29062 67 2PX 0.29416 0.00000 0.00000 0.00992 0.00000 68 2PY 0.00000 -0.33897 0.10271 0.00000 0.01950 69 2PZ 0.00000 0.00477 -0.02643 0.00000 -0.00719 70 3S 0.00000 1.71188 0.08704 0.00000 -0.71241 71 3PX -0.37776 0.00000 0.00000 -0.00173 0.00000 72 3PY 0.00000 0.66675 -0.08986 0.00000 -0.10340 73 3PZ 0.00000 -0.01971 0.01166 0.00000 0.00051 74 4XX 0.00000 -0.20904 0.03074 0.00000 -0.25082 75 4YY 0.00000 -0.55916 0.19906 0.00000 0.21268 76 4ZZ 0.00000 -0.21307 -0.23956 0.00000 0.38185 77 4XY 0.20560 0.00000 0.00000 0.00684 0.00000 78 4XZ -0.18909 0.00000 0.00000 -0.41437 0.00000 79 4YZ 0.00000 -0.03790 -0.47761 0.00000 -0.03456 56 57 58 59 60 (B1)--V (B2)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 1.74135 1.76618 1.79795 1.80387 1.83020 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00072 2 2S 0.00000 0.00000 0.00000 0.00000 0.01097 3 2PX 0.00037 0.00000 0.00000 -0.03287 0.00000 4 2PY 0.00000 0.02698 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00421 6 3S 0.00000 0.00000 0.00000 0.00000 0.06001 7 3PX -0.03894 0.00000 0.00000 0.09341 0.00000 8 3PY 0.00000 -0.13162 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 10 4S 0.00000 0.00000 0.00000 0.00000 -0.23667 11 4PX -0.20624 0.00000 0.00000 -0.05878 0.00000 12 4PY 0.00000 -1.57333 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.12075 14 5XX 0.00000 0.00000 0.00000 0.00000 -0.03776 15 5YY 0.00000 0.00000 0.00000 0.00000 -0.00716 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.02872 17 5XY 0.00000 0.00000 -0.10737 0.00000 0.00000 18 5XZ -0.05684 0.00000 0.00000 0.06869 0.00000 19 5YZ 0.00000 0.25229 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.07365 0.00000 0.00000 -0.00417 21 2S 0.00000 -1.23163 0.00000 0.00000 -0.03470 22 2PX -0.05427 0.00000 0.04207 -0.04091 0.00000 23 2PY 0.00000 0.15322 0.00000 0.00000 -0.00863 24 2PZ 0.00000 -0.12957 0.00000 0.00000 -0.00937 25 3S 0.00000 2.86878 0.00000 0.00000 0.11275 26 3PX 0.09824 0.00000 -0.04642 0.05296 0.00000 27 3PY 0.00000 -0.48580 0.00000 0.00000 -0.00818 28 3PZ 0.00000 0.20411 0.00000 0.00000 0.00091 29 4XX 0.00000 -0.25795 0.00000 0.00000 0.57699 30 4YY 0.00000 -0.77556 0.00000 0.00000 -0.05127 31 4ZZ 0.00000 -0.30640 0.00000 0.00000 -0.57530 32 4XY 0.36816 0.00000 0.05347 0.07853 0.00000 33 4XZ -0.02468 0.00000 -0.31179 0.11470 0.00000 34 4YZ 0.00000 0.11494 0.00000 0.00000 -0.22377 35 3 F 1S -0.00390 0.00000 0.00000 0.01125 -0.00777 36 2S -0.26265 0.00000 0.00000 -0.17835 -0.12704 37 2PX 0.05319 0.00000 0.00000 0.12514 0.05329 38 2PY 0.00000 -0.04570 0.01701 0.00000 0.00000 39 2PZ -0.09166 0.00000 0.00000 0.03228 0.03531 40 3S 0.48237 0.00000 0.00000 0.20558 0.30416 41 3PX -0.08480 0.00000 0.00000 -0.16944 -0.10318 42 3PY 0.00000 0.22686 -0.01913 0.00000 0.00000 43 3PZ 0.14226 0.00000 0.00000 -0.02802 -0.03074 44 4XX -0.29533 0.00000 0.00000 0.57333 -0.01505 45 4YY -0.38758 0.00000 0.00000 -0.30344 -0.04824 46 4ZZ 0.47663 0.00000 0.00000 -0.27654 -0.06972 47 4XY 0.00000 -0.30107 0.19257 0.00000 0.00000 48 4XZ 0.19559 0.00000 0.00000 0.36853 0.01633 49 4YZ 0.00000 -0.06490 0.60318 0.00000 0.00000 50 4 F 1S 0.00390 0.00000 0.00000 -0.01125 -0.00777 51 2S 0.26265 0.00000 0.00000 0.17835 -0.12704 52 2PX 0.05319 0.00000 0.00000 0.12514 -0.05329 53 2PY 0.00000 -0.04570 -0.01701 0.00000 0.00000 54 2PZ 0.09166 0.00000 0.00000 -0.03228 0.03531 55 3S -0.48237 0.00000 0.00000 -0.20558 0.30416 56 3PX -0.08480 0.00000 0.00000 -0.16944 0.10318 57 3PY 0.00000 0.22686 0.01913 0.00000 0.00000 58 3PZ -0.14226 0.00000 0.00000 0.02802 -0.03074 59 4XX 0.29533 0.00000 0.00000 -0.57333 -0.01505 60 4YY 0.38758 0.00000 0.00000 0.30344 -0.04824 61 4ZZ -0.47663 0.00000 0.00000 0.27654 -0.06972 62 4XY 0.00000 0.30107 0.19257 0.00000 0.00000 63 4XZ 0.19559 0.00000 0.00000 0.36853 -0.01633 64 4YZ 0.00000 -0.06490 -0.60318 0.00000 0.00000 65 5 F 1S 0.00000 0.07365 0.00000 0.00000 -0.00417 66 2S 0.00000 1.23163 0.00000 0.00000 -0.03470 67 2PX -0.05427 0.00000 -0.04207 -0.04091 0.00000 68 2PY 0.00000 0.15322 0.00000 0.00000 0.00863 69 2PZ 0.00000 0.12957 0.00000 0.00000 -0.00937 70 3S 0.00000 -2.86878 0.00000 0.00000 0.11275 71 3PX 0.09824 0.00000 0.04642 0.05296 0.00000 72 3PY 0.00000 -0.48580 0.00000 0.00000 0.00818 73 3PZ 0.00000 -0.20411 0.00000 0.00000 0.00091 74 4XX 0.00000 0.25795 0.00000 0.00000 0.57699 75 4YY 0.00000 0.77556 0.00000 0.00000 -0.05127 76 4ZZ 0.00000 0.30640 0.00000 0.00000 -0.57530 77 4XY -0.36816 0.00000 0.05347 -0.07853 0.00000 78 4XZ -0.02468 0.00000 0.31179 0.11470 0.00000 79 4YZ 0.00000 0.11494 0.00000 0.00000 0.22377 61 62 63 64 65 (B1)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 1.84559 1.85310 1.96447 1.97141 1.98585 1 1 S 1S 0.00000 0.00000 0.00292 -0.01074 0.00000 2 2S 0.00000 0.00000 0.01707 -0.05784 0.00000 3 2PX 0.02012 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00077 0.00000 0.00000 -0.01047 5 2PZ 0.00000 0.00000 0.02364 -0.03340 0.00000 6 3S 0.00000 0.00000 0.14573 -0.54085 0.00000 7 3PX -0.03073 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00198 0.00000 0.00000 -0.01503 9 3PZ 0.00000 0.00000 -0.05730 0.09576 0.00000 10 4S 0.00000 0.00000 -0.47491 1.56777 0.00000 11 4PX -0.29739 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.38181 0.00000 0.00000 -0.26798 13 4PZ 0.00000 0.00000 0.20700 -0.62535 0.00000 14 5XX 0.00000 0.00000 0.12451 0.38172 0.00000 15 5YY 0.00000 0.00000 -0.12855 0.06067 0.00000 16 5ZZ 0.00000 0.00000 -0.00954 -0.33100 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.07591 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.03801 0.00000 0.00000 -0.49117 20 2 F 1S 0.00000 -0.01426 -0.02057 0.02238 0.00594 21 2S 0.00000 -0.27423 0.12459 0.36427 -0.39199 22 2PX -0.05686 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.03202 -0.10624 -0.02196 0.13237 24 2PZ 0.00000 0.00256 -0.10167 -0.02454 -0.04341 25 3S 0.00000 0.62960 0.01153 -0.91114 0.63811 26 3PX 0.10293 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.10154 0.09748 0.16082 -0.21774 28 3PZ 0.00000 0.00723 0.13102 0.07340 0.08640 29 4XX 0.00000 -0.56000 -0.20741 0.10635 -0.00057 30 4YY 0.00000 -0.17017 0.06079 0.24704 -0.20125 31 4ZZ 0.00000 0.45605 0.07240 0.00965 0.02837 32 4XY -0.34217 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.56956 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.11011 -0.43127 0.13035 -0.51933 35 3 F 1S -0.00957 0.00000 0.00224 0.02515 0.00000 36 2S -0.15080 0.00000 -0.43414 0.68461 0.00000 37 2PX -0.02972 0.00000 0.11080 -0.03906 0.00000 38 2PY 0.00000 -0.02958 0.00000 0.00000 0.02786 39 2PZ -0.02435 0.00000 -0.04087 0.05302 0.00000 40 3S 0.36738 0.00000 0.74736 -1.54204 0.00000 41 3PX 0.03956 0.00000 -0.20341 0.21296 0.00000 42 3PY 0.00000 0.07862 0.00000 0.00000 -0.04253 43 3PZ 0.06586 0.00000 0.06827 -0.16859 0.00000 44 4XX -0.23424 0.00000 -0.21138 0.64490 0.00000 45 4YY -0.08531 0.00000 0.39133 0.26546 0.00000 46 4ZZ 0.14731 0.00000 -0.40377 -0.37685 0.00000 47 4XY 0.00000 0.20797 0.00000 0.00000 0.35760 48 4XZ 0.13681 0.00000 0.00012 -0.13695 0.00000 49 4YZ 0.00000 0.29331 0.00000 0.00000 -0.21046 50 4 F 1S 0.00957 0.00000 0.00224 0.02515 0.00000 51 2S 0.15080 0.00000 -0.43414 0.68461 0.00000 52 2PX -0.02972 0.00000 -0.11080 0.03906 0.00000 53 2PY 0.00000 -0.02958 0.00000 0.00000 0.02786 54 2PZ 0.02435 0.00000 -0.04087 0.05302 0.00000 55 3S -0.36738 0.00000 0.74736 -1.54204 0.00000 56 3PX 0.03956 0.00000 0.20341 -0.21296 0.00000 57 3PY 0.00000 0.07862 0.00000 0.00000 -0.04253 58 3PZ -0.06586 0.00000 0.06827 -0.16859 0.00000 59 4XX 0.23424 0.00000 -0.21138 0.64490 0.00000 60 4YY 0.08531 0.00000 0.39133 0.26546 0.00000 61 4ZZ -0.14731 0.00000 -0.40377 -0.37685 0.00000 62 4XY 0.00000 -0.20797 0.00000 0.00000 -0.35760 63 4XZ 0.13681 0.00000 -0.00012 0.13695 0.00000 64 4YZ 0.00000 0.29331 0.00000 0.00000 -0.21046 65 5 F 1S 0.00000 0.01426 -0.02057 0.02238 -0.00594 66 2S 0.00000 0.27423 0.12459 0.36427 0.39199 67 2PX -0.05686 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.03202 0.10624 0.02196 0.13237 69 2PZ 0.00000 -0.00256 -0.10167 -0.02454 0.04341 70 3S 0.00000 -0.62960 0.01153 -0.91114 -0.63811 71 3PX 0.10293 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.10154 -0.09748 -0.16082 -0.21774 73 3PZ 0.00000 -0.00723 0.13102 0.07340 -0.08640 74 4XX 0.00000 0.56000 -0.20741 0.10635 0.00057 75 4YY 0.00000 0.17017 0.06079 0.24704 0.20125 76 4ZZ 0.00000 -0.45605 0.07240 0.00965 -0.02837 77 4XY 0.34217 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.56956 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.11011 0.43127 -0.13035 -0.51933 66 67 68 69 70 (A2)--V (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 1.99020 1.99635 2.03730 2.04343 2.14831 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.03246 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03760 3 2PX 0.00000 -0.04085 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.04972 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.01450 6 3S 0.00000 0.00000 0.00000 0.00000 -1.21748 7 3PX 0.00000 0.11422 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14004 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03490 10 4S 0.00000 0.00000 0.00000 0.00000 2.25737 11 4PX 0.00000 0.03810 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.27645 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -1.20866 14 5XX 0.00000 0.00000 0.00000 0.00000 -0.22815 15 5YY 0.00000 0.00000 0.00000 0.00000 0.09833 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.40481 17 5XY 0.53917 0.00000 0.07343 0.00000 0.00000 18 5XZ 0.00000 -0.05525 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01805 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.02307 0.02367 21 2S 0.00000 0.00000 0.00000 -0.09507 0.45764 22 2PX 0.01466 0.13507 0.14956 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.11496 -0.00714 24 2PZ 0.00000 0.00000 0.00000 0.14842 -0.08986 25 3S 0.00000 0.00000 0.00000 -0.10016 -1.14387 26 3PX -0.04313 -0.20115 -0.22357 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.11340 0.17323 28 3PZ 0.00000 0.00000 0.00000 -0.22599 0.23888 29 4XX 0.00000 0.00000 0.00000 0.18559 0.04045 30 4YY 0.00000 0.00000 0.00000 -0.01768 0.34254 31 4ZZ 0.00000 0.00000 0.00000 -0.04994 0.00840 32 4XY 0.49020 0.45535 0.50742 0.00000 0.00000 33 4XZ -0.33413 0.31969 0.32698 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.45452 -0.16062 35 3 F 1S 0.00000 0.01998 0.00000 0.00000 0.04414 36 2S 0.00000 -0.24139 0.00000 0.00000 0.76199 37 2PX 0.00000 0.09841 0.00000 0.00000 -0.04801 38 2PY 0.02844 0.00000 -0.19604 0.20927 0.00000 39 2PZ 0.00000 -0.05473 0.00000 0.00000 -0.12288 40 3S 0.00000 0.21306 0.00000 0.00000 -1.97009 41 3PX 0.00000 -0.12519 0.00000 0.00000 0.31997 42 3PY -0.06877 0.00000 0.28202 -0.35101 0.00000 43 3PZ 0.00000 0.05636 0.00000 0.00000 0.16094 44 4XX 0.00000 -0.12219 0.00000 0.00000 -0.03927 45 4YY 0.00000 0.42122 0.00000 0.00000 0.21242 46 4ZZ 0.00000 -0.27935 0.00000 0.00000 0.52067 47 4XY 0.26383 0.00000 -0.28501 0.43943 0.00000 48 4XZ 0.00000 -0.02171 0.00000 0.00000 -0.50953 49 4YZ -0.30165 0.00000 0.22101 -0.25270 0.00000 50 4 F 1S 0.00000 -0.01998 0.00000 0.00000 0.04414 51 2S 0.00000 0.24139 0.00000 0.00000 0.76199 52 2PX 0.00000 0.09841 0.00000 0.00000 0.04801 53 2PY -0.02844 0.00000 0.19604 0.20927 0.00000 54 2PZ 0.00000 0.05473 0.00000 0.00000 -0.12288 55 3S 0.00000 -0.21306 0.00000 0.00000 -1.97009 56 3PX 0.00000 -0.12519 0.00000 0.00000 -0.31997 57 3PY 0.06877 0.00000 -0.28202 -0.35101 0.00000 58 3PZ 0.00000 -0.05636 0.00000 0.00000 0.16094 59 4XX 0.00000 0.12219 0.00000 0.00000 -0.03927 60 4YY 0.00000 -0.42122 0.00000 0.00000 0.21242 61 4ZZ 0.00000 0.27935 0.00000 0.00000 0.52067 62 4XY 0.26383 0.00000 -0.28501 -0.43943 0.00000 63 4XZ 0.00000 -0.02171 0.00000 0.00000 0.50953 64 4YZ 0.30165 0.00000 -0.22101 -0.25270 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 -0.02307 0.02367 66 2S 0.00000 0.00000 0.00000 0.09507 0.45764 67 2PX -0.01466 0.13507 -0.14956 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.11496 0.00714 69 2PZ 0.00000 0.00000 0.00000 -0.14842 -0.08986 70 3S 0.00000 0.00000 0.00000 0.10016 -1.14387 71 3PX 0.04313 -0.20115 0.22357 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 -0.11340 -0.17323 73 3PZ 0.00000 0.00000 0.00000 0.22599 0.23888 74 4XX 0.00000 0.00000 0.00000 -0.18559 0.04045 75 4YY 0.00000 0.00000 0.00000 0.01768 0.34254 76 4ZZ 0.00000 0.00000 0.00000 0.04994 0.00840 77 4XY 0.49020 -0.45535 0.50742 0.00000 0.00000 78 4XZ 0.33413 0.31969 -0.32698 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.45452 0.16062 71 72 73 74 75 (B2)--V (A1)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.38046 2.42490 2.72739 2.80324 3.77414 1 1 S 1S 0.00000 -0.06675 0.00000 0.01559 0.01087 2 2S 0.00000 0.35191 0.00000 -0.08686 -0.02585 3 2PX 0.00000 0.00000 -0.22375 0.00000 0.00000 4 2PY 0.23745 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.13906 0.00000 -0.10393 0.01193 6 3S 0.00000 -1.45566 0.00000 0.48768 0.45963 7 3PX 0.00000 0.00000 1.24121 0.00000 0.00000 8 3PY -1.18777 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.72635 0.00000 0.58062 -0.13537 10 4S 0.00000 -1.71874 0.00000 0.00748 -0.58695 11 4PX 0.00000 0.00000 0.12844 0.00000 0.00000 12 4PY -0.26149 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.69717 0.00000 0.07214 0.03616 14 5XX 0.00000 0.46571 0.00000 -0.88974 0.00722 15 5YY 0.00000 0.18347 0.00000 0.89086 -0.50756 16 5ZZ 0.00000 0.49113 0.00000 -0.71598 -0.04535 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.94626 0.00000 0.00000 19 5YZ 0.18066 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00526 -0.01538 0.00000 -0.00773 -0.39979 21 2S -0.73048 -0.55161 0.00000 0.53013 -0.96683 22 2PX 0.00000 0.00000 -0.02656 0.00000 0.00000 23 2PY 0.29173 0.12177 0.00000 -0.21399 0.17750 24 2PZ -0.01742 0.01267 0.00000 -0.00201 0.02583 25 3S 1.25124 1.22000 0.00000 -0.78920 4.41195 26 3PX 0.00000 0.00000 0.00983 0.00000 0.00000 27 3PY -0.75654 -0.48028 0.00000 0.64597 -0.49311 28 3PZ 0.04535 -0.07398 0.00000 -0.04004 -0.04708 29 4XX -0.40937 -0.31769 0.00000 0.27652 -1.66739 30 4YY 0.60588 0.28652 0.00000 -0.54149 -1.35848 31 4ZZ -0.40859 -0.27103 0.00000 0.29272 -1.69219 32 4XY 0.00000 0.00000 0.03294 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.10751 0.00000 0.00000 34 4YZ -0.02695 -0.00718 0.00000 0.11023 0.01766 35 3 F 1S 0.00000 -0.00760 -0.00922 0.02074 0.12889 36 2S 0.00000 -0.90904 0.69933 -0.49630 0.39381 37 2PX 0.00000 0.17792 -0.18646 0.13845 -0.07160 38 2PY 0.04768 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.08608 0.15014 -0.10949 0.06521 40 3S 0.00000 1.89672 -1.16858 0.68074 -1.47034 41 3PX 0.00000 -0.64192 0.69393 -0.49875 0.18886 42 3PY -0.01461 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.31356 -0.60289 0.37051 -0.16475 44 4XX 0.00000 0.22077 -0.28289 0.24424 0.53866 45 4YY 0.00000 -0.42806 0.38174 -0.11723 0.43227 46 4ZZ 0.00000 -0.13450 -0.10799 0.02460 0.58289 47 4XY -0.04967 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.26646 0.68091 -0.42431 0.15323 49 4YZ 0.06036 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 -0.00760 0.00922 0.02074 0.12889 51 2S 0.00000 -0.90904 -0.69933 -0.49630 0.39381 52 2PX 0.00000 -0.17792 -0.18646 -0.13845 0.07160 53 2PY 0.04768 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 -0.08608 -0.15014 -0.10949 0.06521 55 3S 0.00000 1.89672 1.16858 0.68074 -1.47034 56 3PX 0.00000 0.64192 0.69393 0.49875 -0.18886 57 3PY -0.01461 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.31356 0.60289 0.37051 -0.16475 59 4XX 0.00000 0.22077 0.28289 0.24424 0.53866 60 4YY 0.00000 -0.42806 -0.38174 -0.11723 0.43227 61 4ZZ 0.00000 -0.13450 0.10799 0.02460 0.58289 62 4XY 0.04967 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.26646 0.68091 0.42431 -0.15323 64 4YZ 0.06036 0.00000 0.00000 0.00000 0.00000 65 5 F 1S -0.00526 -0.01538 0.00000 -0.00773 -0.39979 66 2S 0.73048 -0.55161 0.00000 0.53013 -0.96683 67 2PX 0.00000 0.00000 -0.02656 0.00000 0.00000 68 2PY 0.29173 -0.12177 0.00000 0.21399 -0.17750 69 2PZ 0.01742 0.01267 0.00000 -0.00201 0.02583 70 3S -1.25124 1.22000 0.00000 -0.78920 4.41195 71 3PX 0.00000 0.00000 0.00983 0.00000 0.00000 72 3PY -0.75654 0.48028 0.00000 -0.64597 0.49311 73 3PZ -0.04535 -0.07398 0.00000 -0.04004 -0.04708 74 4XX 0.40937 -0.31769 0.00000 0.27652 -1.66739 75 4YY -0.60588 0.28652 0.00000 -0.54149 -1.35848 76 4ZZ 0.40859 -0.27103 0.00000 0.29272 -1.69219 77 4XY 0.00000 0.00000 -0.03294 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.10751 0.00000 0.00000 79 4YZ -0.02695 0.00718 0.00000 -0.11023 -0.01766 76 77 78 79 (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.89111 4.08429 4.37853 4.90048 1 1 S 1S 0.00000 0.15167 0.00000 0.01590 2 2S 0.00000 -0.71989 0.00000 0.11931 3 2PX 0.02582 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.04406 0.00000 5 2PZ 0.00000 -0.06169 0.00000 -0.07641 6 3S 0.00000 6.21485 0.00000 1.06805 7 3PX -0.41234 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.46883 0.00000 9 3PZ 0.00000 0.33447 0.00000 0.58853 10 4S 0.00000 -0.42990 0.00000 -4.26013 11 4PX -0.48804 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -1.57768 0.00000 13 4PZ 0.00000 -0.02545 0.00000 1.91412 14 5XX 0.00000 -2.82131 0.00000 -0.31415 15 5YY 0.00000 -3.05390 0.00000 -0.14851 16 5ZZ 0.00000 -2.73747 0.00000 -0.24867 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.23720 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.05337 0.00000 20 2 F 1S 0.00000 0.02157 -0.50781 -0.18382 21 2S 0.00000 -0.15488 -1.63106 -0.71100 22 2PX 0.04646 0.00000 0.00000 0.00000 23 2PY 0.00000 0.05912 0.20670 0.01720 24 2PZ 0.00000 -0.00954 -0.03229 0.01615 25 3S 0.00000 0.01948 6.59750 2.93268 26 3PX -0.08420 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.25464 -0.69064 -0.34018 28 3PZ 0.00000 0.02467 0.09413 -0.14216 29 4XX 0.00000 -0.04999 -2.10451 -0.75912 30 4YY 0.00000 0.40963 -1.88983 -0.68138 31 4ZZ 0.00000 -0.04436 -2.10139 -0.68836 32 4XY 0.10511 0.00000 0.00000 0.00000 33 4XZ 0.12679 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.03434 -0.02590 -0.02403 35 3 F 1S -0.43489 0.00603 0.00000 -0.56474 36 2S -1.13582 -0.14312 0.00000 -2.22058 37 2PX 0.15466 0.02043 0.00000 0.21684 38 2PY 0.00000 0.00000 0.02942 0.00000 39 2PZ -0.11453 -0.01998 0.00000 -0.08434 40 3S 5.00232 0.11510 0.00000 8.37959 41 3PX -0.42114 -0.18848 0.00000 -1.01644 42 3PY 0.00000 0.00000 0.04127 0.00000 43 3PZ 0.36628 0.15040 0.00000 0.43089 44 4XX -1.61442 0.18131 0.00000 -2.08619 45 4YY -1.84859 -0.08395 0.00000 -2.38015 46 4ZZ -1.71370 0.08053 0.00000 -2.26399 47 4XY 0.00000 0.00000 0.07756 0.00000 48 4XZ -0.17384 -0.21665 0.00000 -0.12437 49 4YZ 0.00000 0.00000 -0.03511 0.00000 50 4 F 1S 0.43489 0.00603 0.00000 -0.56474 51 2S 1.13582 -0.14312 0.00000 -2.22058 52 2PX 0.15466 -0.02043 0.00000 -0.21684 53 2PY 0.00000 0.00000 0.02942 0.00000 54 2PZ 0.11453 -0.01998 0.00000 -0.08434 55 3S -5.00232 0.11510 0.00000 8.37959 56 3PX -0.42114 0.18848 0.00000 1.01644 57 3PY 0.00000 0.00000 0.04127 0.00000 58 3PZ -0.36628 0.15040 0.00000 0.43089 59 4XX 1.61442 0.18131 0.00000 -2.08619 60 4YY 1.84859 -0.08395 0.00000 -2.38015 61 4ZZ 1.71370 0.08053 0.00000 -2.26399 62 4XY 0.00000 0.00000 -0.07756 0.00000 63 4XZ -0.17384 0.21665 0.00000 0.12437 64 4YZ 0.00000 0.00000 -0.03511 0.00000 65 5 F 1S 0.00000 0.02157 0.50781 -0.18382 66 2S 0.00000 -0.15488 1.63106 -0.71100 67 2PX 0.04646 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.05912 0.20670 -0.01720 69 2PZ 0.00000 -0.00954 0.03229 0.01615 70 3S 0.00000 0.01948 -6.59750 2.93268 71 3PX -0.08420 0.00000 0.00000 0.00000 72 3PY 0.00000 0.25464 -0.69064 0.34018 73 3PZ 0.00000 0.02467 -0.09413 -0.14216 74 4XX 0.00000 -0.04999 2.10451 -0.75912 75 4YY 0.00000 0.40963 1.88983 -0.68138 76 4ZZ 0.00000 -0.04436 2.10139 -0.68836 77 4XY -0.10511 0.00000 0.00000 0.00000 78 4XZ 0.12679 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.03434 -0.02590 0.02403 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15546 2 2S -0.60594 2.37228 3 2PX 0.00000 0.00000 2.02696 4 2PY 0.00000 0.00000 0.00000 2.03589 5 2PZ -0.01185 0.05642 0.00000 0.00000 2.06655 6 3S 0.06190 -0.51770 0.00000 0.00000 -0.12889 7 3PX 0.00000 0.00000 -0.09536 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12096 0.00000 9 3PZ 0.03342 -0.15649 0.00000 0.00000 -0.20724 10 4S 0.05094 -0.21314 0.00000 0.00000 -0.15621 11 4PX 0.00000 0.00000 -0.02768 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00985 0.00000 13 4PZ 0.01504 -0.06487 0.00000 0.00000 -0.05533 14 5XX 0.02359 -0.02291 0.00000 0.00000 0.00199 15 5YY 0.01733 0.00606 0.00000 0.00000 0.01553 16 5ZZ 0.02452 -0.02775 0.00000 0.00000 0.00173 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01806 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00461 0.00000 20 2 F 1S 0.00275 -0.01155 0.00000 0.00459 -0.00615 21 2S -0.00441 0.01818 0.00000 -0.00845 0.00634 22 2PX 0.00000 0.00000 -0.03866 0.00000 0.00000 23 2PY -0.00375 0.00928 0.00000 0.13128 -0.05395 24 2PZ -0.00736 0.03650 0.00000 -0.01738 -0.00338 25 3S -0.01940 0.08808 0.00000 0.00282 0.04842 26 3PX 0.00000 0.00000 -0.02486 0.00000 0.00000 27 3PY 0.00086 -0.01223 0.00000 0.09097 -0.04794 28 3PZ -0.00656 0.03173 0.00000 -0.01200 0.00159 29 4XX 0.00081 -0.00352 0.00000 0.00190 -0.00374 30 4YY 0.00271 -0.01237 0.00000 -0.01208 -0.00135 31 4ZZ 0.00105 -0.00464 0.00000 0.00195 -0.00415 32 4XY 0.00000 0.00000 0.00359 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00054 0.00000 0.00000 34 4YZ -0.00033 0.00161 0.00000 0.00094 0.00428 35 3 F 1S 0.00153 -0.00592 0.00450 0.00000 -0.00777 36 2S -0.00453 0.01638 -0.01403 0.00000 0.01004 37 2PX -0.01294 0.05595 0.07276 0.00000 -0.09725 38 2PY 0.00000 0.00000 0.00000 -0.02157 0.00000 39 2PZ 0.00293 -0.00677 -0.10202 0.00000 0.06359 40 3S -0.00928 0.04694 0.01449 0.00000 0.03118 41 3PX -0.00819 0.03198 0.04642 0.00000 -0.07014 42 3PY 0.00000 0.00000 0.00000 -0.01357 0.00000 43 3PZ -0.00050 0.00869 -0.06600 0.00000 0.04803 44 4XX 0.00090 -0.00541 -0.00511 0.00000 0.00620 45 4YY -0.00080 0.00255 -0.00077 0.00000 -0.00411 46 4ZZ 0.00053 -0.00372 -0.00778 0.00000 -0.00475 47 4XY 0.00000 0.00000 0.00000 0.00351 0.00000 48 4XZ -0.00110 0.00547 0.00745 0.00000 -0.00528 49 4YZ 0.00000 0.00000 0.00000 -0.00283 0.00000 50 4 F 1S 0.00153 -0.00592 -0.00450 0.00000 -0.00777 51 2S -0.00453 0.01638 0.01403 0.00000 0.01004 52 2PX 0.01294 -0.05595 0.07276 0.00000 0.09725 53 2PY 0.00000 0.00000 0.00000 -0.02157 0.00000 54 2PZ 0.00293 -0.00677 0.10202 0.00000 0.06359 55 3S -0.00928 0.04694 -0.01449 0.00000 0.03118 56 3PX 0.00819 -0.03198 0.04642 0.00000 0.07014 57 3PY 0.00000 0.00000 0.00000 -0.01357 0.00000 58 3PZ -0.00050 0.00869 0.06600 0.00000 0.04803 59 4XX 0.00090 -0.00541 0.00511 0.00000 0.00620 60 4YY -0.00080 0.00255 0.00077 0.00000 -0.00411 61 4ZZ 0.00053 -0.00372 0.00778 0.00000 -0.00475 62 4XY 0.00000 0.00000 0.00000 -0.00351 0.00000 63 4XZ 0.00110 -0.00547 0.00745 0.00000 0.00528 64 4YZ 0.00000 0.00000 0.00000 -0.00283 0.00000 65 5 F 1S 0.00275 -0.01155 0.00000 -0.00459 -0.00615 66 2S -0.00441 0.01818 0.00000 0.00845 0.00634 67 2PX 0.00000 0.00000 -0.03866 0.00000 0.00000 68 2PY 0.00375 -0.00928 0.00000 0.13128 0.05395 69 2PZ -0.00736 0.03650 0.00000 0.01738 -0.00338 70 3S -0.01940 0.08808 0.00000 -0.00282 0.04842 71 3PX 0.00000 0.00000 -0.02486 0.00000 0.00000 72 3PY -0.00086 0.01223 0.00000 0.09097 0.04794 73 3PZ -0.00656 0.03173 0.00000 0.01200 0.00159 74 4XX 0.00081 -0.00352 0.00000 -0.00190 -0.00374 75 4YY 0.00271 -0.01237 0.00000 0.01208 -0.00135 76 4ZZ 0.00105 -0.00464 0.00000 -0.00195 -0.00415 77 4XY 0.00000 0.00000 -0.00359 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00054 0.00000 0.00000 79 4YZ 0.00033 -0.00161 0.00000 0.00094 -0.00428 6 7 8 9 10 6 3S 1.56624 7 3PX 0.00000 0.39896 8 3PY 0.00000 0.00000 0.47080 9 3PZ 0.35050 0.00000 0.00000 0.70441 10 4S 0.45095 0.00000 0.00000 0.38659 0.33840 11 4PX 0.00000 0.04099 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00156 0.00000 0.00000 13 4PZ 0.15041 0.00000 0.00000 0.13060 0.07022 14 5XX -0.01254 0.00000 0.00000 -0.00039 -0.00622 15 5YY -0.07962 0.00000 0.00000 -0.03529 -0.06186 16 5ZZ -0.00892 0.00000 0.00000 -0.01113 0.02560 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06602 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02274 0.00000 0.00000 20 2 F 1S 0.04045 0.00000 0.00084 0.01592 0.01493 21 2S -0.07345 0.00000 0.00165 -0.02117 -0.02286 22 2PX 0.00000 0.09920 0.00000 0.00000 0.00000 23 2PY -0.03161 0.00000 -0.34457 0.15645 0.15736 24 2PZ -0.07994 0.00000 0.04160 -0.00211 -0.12867 25 3S -0.24384 0.00000 -0.05751 -0.11523 -0.11670 26 3PX 0.00000 0.06270 0.00000 0.00000 0.00000 27 3PY 0.03315 0.00000 -0.21675 0.13483 0.13678 28 3PZ -0.07087 0.00000 0.02709 -0.01502 -0.09927 29 4XX 0.00893 0.00000 -0.00023 0.00765 0.00671 30 4YY 0.02394 0.00000 0.02674 0.00036 0.00237 31 4ZZ 0.01136 0.00000 -0.00036 0.00873 0.00916 32 4XY 0.00000 -0.00547 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 34 4YZ -0.00378 0.00000 -0.00211 -0.00712 -0.00026 35 3 F 1S 0.03071 0.00039 0.00000 0.00878 0.00820 36 2S -0.07221 0.01362 0.00000 -0.01785 -0.01914 37 2PX -0.13444 -0.18700 0.00000 0.25209 0.02405 38 2PY 0.00000 0.00000 0.04884 0.00000 0.00000 39 2PZ 0.03271 0.26126 0.00000 -0.17098 -0.15644 40 3S -0.16150 -0.07762 0.00000 -0.01501 -0.06677 41 3PX -0.06507 -0.10391 0.00000 0.16287 0.02111 42 3PY 0.00000 0.00000 0.02711 0.00000 0.00000 43 3PZ -0.01717 0.15435 0.00000 -0.12120 -0.12376 44 4XX 0.01106 0.01157 0.00000 -0.01763 0.00101 45 4YY -0.00374 0.00443 0.00000 0.00158 0.00281 46 4ZZ 0.00956 0.01641 0.00000 0.00203 0.00082 47 4XY 0.00000 0.00000 -0.00499 0.00000 0.00000 48 4XZ -0.01060 -0.01301 0.00000 0.01216 0.00581 49 4YZ 0.00000 0.00000 0.00407 0.00000 0.00000 50 4 F 1S 0.03071 -0.00039 0.00000 0.00878 0.00820 51 2S -0.07221 -0.01362 0.00000 -0.01785 -0.01914 52 2PX 0.13444 -0.18700 0.00000 -0.25209 -0.02405 53 2PY 0.00000 0.00000 0.04884 0.00000 0.00000 54 2PZ 0.03271 -0.26126 0.00000 -0.17098 -0.15644 55 3S -0.16150 0.07762 0.00000 -0.01501 -0.06677 56 3PX 0.06507 -0.10391 0.00000 -0.16287 -0.02111 57 3PY 0.00000 0.00000 0.02711 0.00000 0.00000 58 3PZ -0.01717 -0.15435 0.00000 -0.12120 -0.12376 59 4XX 0.01106 -0.01157 0.00000 -0.01763 0.00101 60 4YY -0.00374 -0.00443 0.00000 0.00158 0.00281 61 4ZZ 0.00956 -0.01641 0.00000 0.00203 0.00082 62 4XY 0.00000 0.00000 0.00499 0.00000 0.00000 63 4XZ 0.01060 -0.01301 0.00000 -0.01216 -0.00581 64 4YZ 0.00000 0.00000 0.00407 0.00000 0.00000 65 5 F 1S 0.04045 0.00000 -0.00084 0.01592 0.01493 66 2S -0.07345 0.00000 -0.00165 -0.02117 -0.02286 67 2PX 0.00000 0.09920 0.00000 0.00000 0.00000 68 2PY 0.03161 0.00000 -0.34457 -0.15645 -0.15736 69 2PZ -0.07994 0.00000 -0.04160 -0.00211 -0.12867 70 3S -0.24384 0.00000 0.05751 -0.11523 -0.11670 71 3PX 0.00000 0.06270 0.00000 0.00000 0.00000 72 3PY -0.03315 0.00000 -0.21675 -0.13483 -0.13678 73 3PZ -0.07087 0.00000 -0.02709 -0.01502 -0.09927 74 4XX 0.00893 0.00000 0.00023 0.00765 0.00671 75 4YY 0.02394 0.00000 -0.02674 0.00036 0.00237 76 4ZZ 0.01136 0.00000 0.00036 0.00873 0.00916 77 4XY 0.00000 0.00547 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 79 4YZ 0.00378 0.00000 -0.00211 0.00712 0.00026 11 12 13 14 15 11 4PX 0.05422 12 4PY 0.00000 0.03245 13 4PZ 0.00000 0.00000 0.05346 14 5XX 0.00000 0.00000 0.01499 0.02327 15 5YY 0.00000 0.00000 -0.02669 -0.02205 0.05185 16 5ZZ 0.00000 0.00000 -0.00293 -0.00123 -0.01754 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01396 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00619 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00118 0.00576 0.00443 -0.01217 21 2S 0.00000 -0.00348 -0.01174 -0.01153 0.03090 22 2PX 0.11595 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.02782 0.06732 0.05695 -0.12667 24 2PZ 0.00000 0.08655 0.06620 -0.00235 0.02007 25 3S 0.00000 -0.02551 -0.02449 -0.00231 0.03889 26 3PX 0.07880 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.02430 0.05270 0.03842 -0.09302 28 3PZ 0.00000 0.06094 0.04334 -0.00199 0.01546 29 4XX 0.00000 0.00280 0.00096 -0.00025 -0.00064 30 4YY 0.00000 -0.00071 -0.00230 -0.00419 0.00637 31 4ZZ 0.00000 0.00266 0.00094 -0.00124 -0.00092 32 4XY -0.00437 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00088 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.00276 -0.00391 -0.00005 0.00005 35 3 F 1S 0.00659 0.00000 -0.00065 -0.00505 0.00470 36 2S -0.01491 0.00000 0.00427 0.01250 -0.01217 37 2PX 0.08159 0.00000 0.01719 0.00940 0.04643 38 2PY 0.00000 0.08565 0.00000 0.00000 0.00000 39 2PZ 0.04544 0.00000 0.02958 0.07695 -0.03056 40 3S -0.03668 0.00000 0.00974 0.01896 -0.00009 41 3PX 0.05809 0.00000 0.00989 0.00652 0.02978 42 3PY 0.00000 0.05276 0.00000 0.00000 0.00000 43 3PZ 0.02587 0.00000 0.01880 0.05478 -0.01675 44 4XX -0.00425 0.00000 -0.00215 -0.00190 -0.00319 45 4YY 0.00230 0.00000 -0.00201 -0.00118 0.00079 46 4ZZ 0.00326 0.00000 0.00323 0.00349 -0.00301 47 4XY 0.00000 -0.00125 0.00000 0.00000 0.00000 48 4XZ 0.00109 0.00000 -0.00128 -0.00261 0.00220 49 4YZ 0.00000 0.00188 0.00000 0.00000 0.00000 50 4 F 1S -0.00659 0.00000 -0.00065 -0.00505 0.00470 51 2S 0.01491 0.00000 0.00427 0.01250 -0.01217 52 2PX 0.08159 0.00000 -0.01719 -0.00940 -0.04643 53 2PY 0.00000 0.08565 0.00000 0.00000 0.00000 54 2PZ -0.04544 0.00000 0.02958 0.07695 -0.03056 55 3S 0.03668 0.00000 0.00974 0.01896 -0.00009 56 3PX 0.05809 0.00000 -0.00989 -0.00652 -0.02978 57 3PY 0.00000 0.05276 0.00000 0.00000 0.00000 58 3PZ -0.02587 0.00000 0.01880 0.05478 -0.01675 59 4XX 0.00425 0.00000 -0.00215 -0.00190 -0.00319 60 4YY -0.00230 0.00000 -0.00201 -0.00118 0.00079 61 4ZZ -0.00326 0.00000 0.00323 0.00349 -0.00301 62 4XY 0.00000 0.00125 0.00000 0.00000 0.00000 63 4XZ 0.00109 0.00000 0.00128 0.00261 -0.00220 64 4YZ 0.00000 0.00188 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 -0.00118 0.00576 0.00443 -0.01217 66 2S 0.00000 0.00348 -0.01174 -0.01153 0.03090 67 2PX 0.11595 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.02782 -0.06732 -0.05695 0.12667 69 2PZ 0.00000 -0.08655 0.06620 -0.00235 0.02007 70 3S 0.00000 0.02551 -0.02449 -0.00231 0.03889 71 3PX 0.07880 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.02430 -0.05270 -0.03842 0.09302 73 3PZ 0.00000 -0.06094 0.04334 -0.00199 0.01546 74 4XX 0.00000 -0.00280 0.00096 -0.00025 -0.00064 75 4YY 0.00000 0.00071 -0.00230 -0.00419 0.00637 76 4ZZ 0.00000 -0.00266 0.00094 -0.00124 -0.00092 77 4XY 0.00437 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00088 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.00276 0.00391 0.00005 -0.00005 16 17 18 19 20 16 5ZZ 0.01872 17 5XY 0.00000 0.01723 18 5XZ 0.00000 0.00000 0.02074 19 5YZ 0.00000 0.00000 0.00000 0.01553 20 2 F 1S 0.00533 0.00000 0.00000 0.00051 2.08619 21 2S -0.01026 0.00000 0.00000 0.00169 -0.21336 22 2PX 0.00000 0.06350 0.01839 0.00000 0.00000 23 2PY 0.05108 0.00000 0.00000 0.01511 -0.02082 24 2PZ -0.01181 0.00000 0.00000 0.06451 0.00197 25 3S -0.01472 0.00000 0.00000 -0.00529 -0.23313 26 3PX 0.00000 0.04839 0.01312 0.00000 0.00000 27 3PY 0.03729 0.00000 0.00000 0.01020 -0.00867 28 3PZ -0.00798 0.00000 0.00000 0.04851 0.00042 29 4XX 0.00010 0.00000 0.00000 0.00108 -0.01901 30 4YY -0.00252 0.00000 0.00000 0.00034 -0.02587 31 4ZZ 0.00114 0.00000 0.00000 0.00153 -0.01863 32 4XY 0.00000 -0.00360 -0.00035 0.00000 0.00000 33 4XZ 0.00000 -0.00018 0.00023 0.00000 0.00000 34 4YZ 0.00045 0.00000 0.00000 -0.00329 0.00005 35 3 F 1S 0.00016 0.00000 0.00862 0.00000 -0.00046 36 2S 0.00417 0.00000 -0.02281 0.00000 0.00023 37 2PX -0.05268 0.00000 0.07829 0.00000 -0.00433 38 2PY 0.00000 0.05084 0.00000 -0.03851 0.01285 39 2PZ -0.04274 0.00000 -0.02526 0.00000 -0.00189 40 3S -0.00833 0.00000 -0.01326 0.00000 -0.00001 41 3PX -0.03545 0.00000 0.04965 0.00000 -0.00290 42 3PY 0.00000 0.03827 0.00000 -0.02967 0.00864 43 3PZ -0.03282 0.00000 -0.01442 0.00000 -0.00231 44 4XX 0.00480 0.00000 -0.00486 0.00000 0.00015 45 4YY 0.00052 0.00000 -0.00020 0.00000 -0.00116 46 4ZZ -0.00126 0.00000 -0.00182 0.00000 -0.00012 47 4XY 0.00000 -0.00238 0.00000 0.00270 -0.00050 48 4XZ 0.00057 0.00000 0.00328 0.00000 -0.00022 49 4YZ 0.00000 0.00258 0.00000 -0.00123 0.00050 50 4 F 1S 0.00016 0.00000 -0.00862 0.00000 -0.00046 51 2S 0.00417 0.00000 0.02281 0.00000 0.00023 52 2PX 0.05268 0.00000 0.07829 0.00000 0.00433 53 2PY 0.00000 -0.05084 0.00000 -0.03851 0.01285 54 2PZ -0.04274 0.00000 0.02526 0.00000 -0.00189 55 3S -0.00833 0.00000 0.01326 0.00000 -0.00001 56 3PX 0.03545 0.00000 0.04965 0.00000 0.00290 57 3PY 0.00000 -0.03827 0.00000 -0.02967 0.00864 58 3PZ -0.03282 0.00000 0.01442 0.00000 -0.00231 59 4XX 0.00480 0.00000 0.00486 0.00000 0.00015 60 4YY 0.00052 0.00000 0.00020 0.00000 -0.00116 61 4ZZ -0.00126 0.00000 0.00182 0.00000 -0.00012 62 4XY 0.00000 -0.00238 0.00000 -0.00270 0.00050 63 4XZ -0.00057 0.00000 0.00328 0.00000 0.00022 64 4YZ 0.00000 -0.00258 0.00000 -0.00123 0.00050 65 5 F 1S 0.00533 0.00000 0.00000 -0.00051 0.00130 66 2S -0.01026 0.00000 0.00000 -0.00169 -0.00057 67 2PX 0.00000 -0.06350 0.01839 0.00000 0.00000 68 2PY -0.05108 0.00000 0.00000 0.01511 -0.01197 69 2PZ -0.01181 0.00000 0.00000 -0.06451 -0.01037 70 3S -0.01472 0.00000 0.00000 0.00529 -0.00819 71 3PX 0.00000 -0.04839 0.01312 0.00000 0.00000 72 3PY -0.03729 0.00000 0.00000 0.01020 -0.00940 73 3PZ -0.00798 0.00000 0.00000 -0.04851 -0.00766 74 4XX 0.00010 0.00000 0.00000 -0.00108 0.00092 75 4YY -0.00252 0.00000 0.00000 -0.00034 0.00127 76 4ZZ 0.00114 0.00000 0.00000 -0.00153 0.00112 77 4XY 0.00000 -0.00360 0.00035 0.00000 0.00000 78 4XZ 0.00000 0.00018 0.00023 0.00000 0.00000 79 4YZ -0.00045 0.00000 0.00000 -0.00329 0.00004 21 22 23 24 25 21 2S 0.55560 22 2PX 0.00000 0.83967 23 2PY 0.04231 0.00000 0.68560 24 2PZ 0.00605 0.00000 -0.00393 0.86048 25 3S 0.57830 0.00000 0.06592 -0.03036 0.65783 26 3PX 0.00000 0.59991 0.00000 0.00000 0.00000 27 3PY 0.01979 0.00000 0.47094 0.00209 0.02119 28 3PZ 0.00647 0.00000 -0.00581 0.61744 -0.01781 29 4XX 0.00593 0.00000 0.00513 0.00487 0.00206 30 4YY 0.02042 0.00000 -0.03941 0.00150 0.01398 31 4ZZ 0.00529 0.00000 0.00568 0.00742 0.00053 32 4XY 0.00000 -0.03384 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00383 0.00000 0.00000 0.00000 34 4YZ -0.00070 0.00000 -0.00066 -0.03306 0.00218 35 3 F 1S 0.00095 0.01139 -0.00539 -0.01077 -0.00128 36 2S -0.00182 -0.02629 0.02002 0.01848 0.00589 37 2PX 0.01222 0.02747 -0.07485 -0.05336 0.00873 38 2PY -0.02615 -0.05628 0.06835 0.03346 -0.06771 39 2PZ -0.00869 -0.06701 0.02505 0.01597 0.04545 40 3S -0.00156 -0.06462 0.00180 0.07286 0.02324 41 3PX 0.00840 0.02412 -0.05282 -0.05248 0.00330 42 3PY -0.01900 -0.02111 0.04728 -0.00265 -0.04168 43 3PZ -0.00449 -0.05845 0.01138 0.01836 0.03838 44 4XX -0.00061 -0.00374 0.00428 0.00188 -0.00161 45 4YY 0.00213 0.00593 -0.00093 -0.00716 0.00104 46 4ZZ -0.00032 -0.00340 0.00533 -0.00130 0.00001 47 4XY 0.00177 -0.00201 0.00132 0.00649 0.00210 48 4XZ 0.00112 0.00308 -0.00080 -0.00281 -0.00045 49 4YZ -0.00131 0.00463 -0.00073 0.00004 -0.00250 50 4 F 1S 0.00095 -0.01139 -0.00539 -0.01077 -0.00128 51 2S -0.00182 0.02629 0.02002 0.01848 0.00589 52 2PX -0.01222 0.02747 0.07485 0.05336 -0.00873 53 2PY -0.02615 0.05628 0.06835 0.03346 -0.06771 54 2PZ -0.00869 0.06701 0.02505 0.01597 0.04545 55 3S -0.00156 0.06462 0.00180 0.07286 0.02324 56 3PX -0.00840 0.02412 0.05282 0.05248 -0.00330 57 3PY -0.01900 0.02111 0.04728 -0.00265 -0.04168 58 3PZ -0.00449 0.05845 0.01138 0.01836 0.03838 59 4XX -0.00061 0.00374 0.00428 0.00188 -0.00161 60 4YY 0.00213 -0.00593 -0.00093 -0.00716 0.00104 61 4ZZ -0.00032 0.00340 0.00533 -0.00130 0.00001 62 4XY -0.00177 -0.00201 -0.00132 -0.00649 -0.00210 63 4XZ -0.00112 0.00308 0.00080 0.00281 0.00045 64 4YZ -0.00131 -0.00463 -0.00073 0.00004 -0.00250 65 5 F 1S -0.00057 0.00000 0.01197 -0.01037 -0.00819 66 2S 0.00197 0.00000 -0.02967 -0.00755 0.00913 67 2PX 0.00000 -0.01989 0.00000 0.00000 0.00000 68 2PY 0.02967 0.00000 -0.10645 0.04645 0.06123 69 2PZ -0.00755 0.00000 -0.04645 0.01653 0.12494 70 3S 0.00913 0.00000 -0.06123 0.12494 0.02370 71 3PX 0.00000 -0.02893 0.00000 0.00000 0.00000 72 3PY 0.02131 0.00000 -0.09367 0.05635 0.04583 73 3PZ -0.00578 0.00000 -0.03598 0.00101 0.09081 74 4XX -0.00057 0.00000 -0.00083 -0.01415 -0.00046 75 4YY -0.00149 0.00000 0.00019 -0.01278 -0.00137 76 4ZZ -0.00094 0.00000 0.00037 -0.01433 -0.00154 77 4XY 0.00000 -0.00262 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00028 0.00000 0.00000 0.00000 79 4YZ -0.00130 0.00000 0.00167 -0.00356 0.00245 26 27 28 29 30 26 3PX 0.42960 27 3PY 0.00000 0.32801 28 3PZ 0.00000 -0.00151 0.44389 29 4XX 0.00000 0.00444 0.00339 0.00064 30 4YY 0.00000 -0.02585 0.00129 0.00051 0.00421 31 4ZZ 0.00000 0.00502 0.00528 0.00066 0.00058 32 4XY -0.02442 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00259 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.00097 -0.02378 -0.00030 -0.00030 35 3 F 1S 0.00780 -0.00315 -0.00795 -0.00050 0.00069 36 2S -0.01880 0.01259 0.01385 0.00044 -0.00253 37 2PX 0.01558 -0.05519 -0.04124 0.00199 0.00318 38 2PY -0.02656 0.06348 0.01142 0.00511 -0.00684 39 2PZ -0.05590 0.00670 0.01225 -0.00275 -0.00583 40 3S -0.04341 -0.00499 0.05244 -0.00059 -0.00402 41 3PX 0.01399 -0.03805 -0.03946 0.00152 0.00278 42 3PY -0.00522 0.04265 -0.01071 0.00288 -0.00527 43 3PZ -0.04659 -0.00124 0.01386 -0.00217 -0.00446 44 4XX -0.00254 0.00349 0.00161 -0.00005 -0.00004 45 4YY 0.00403 -0.00051 -0.00501 0.00013 0.00024 46 4ZZ -0.00298 0.00385 -0.00106 0.00007 -0.00025 47 4XY -0.00198 0.00045 0.00521 0.00002 0.00015 48 4XZ 0.00233 -0.00041 -0.00207 0.00012 0.00014 49 4YZ 0.00386 0.00000 -0.00031 0.00009 -0.00003 50 4 F 1S -0.00780 -0.00315 -0.00795 -0.00050 0.00069 51 2S 0.01880 0.01259 0.01385 0.00044 -0.00253 52 2PX 0.01558 0.05519 0.04124 -0.00199 -0.00318 53 2PY 0.02656 0.06348 0.01142 0.00511 -0.00684 54 2PZ 0.05590 0.00670 0.01225 -0.00275 -0.00583 55 3S 0.04341 -0.00499 0.05244 -0.00059 -0.00402 56 3PX 0.01399 0.03805 0.03946 -0.00152 -0.00278 57 3PY 0.00522 0.04265 -0.01071 0.00288 -0.00527 58 3PZ 0.04659 -0.00124 0.01386 -0.00217 -0.00446 59 4XX 0.00254 0.00349 0.00161 -0.00005 -0.00004 60 4YY -0.00403 -0.00051 -0.00501 0.00013 0.00024 61 4ZZ 0.00298 0.00385 -0.00106 0.00007 -0.00025 62 4XY -0.00198 -0.00045 -0.00521 -0.00002 -0.00015 63 4XZ 0.00233 0.00041 0.00207 -0.00012 -0.00014 64 4YZ -0.00386 0.00000 -0.00031 0.00009 -0.00003 65 5 F 1S 0.00000 0.00940 -0.00766 0.00092 0.00127 66 2S 0.00000 -0.02131 -0.00578 -0.00057 -0.00149 67 2PX -0.02893 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.09367 0.03598 0.00083 -0.00019 69 2PZ 0.00000 -0.05635 0.00101 -0.01415 -0.01278 70 3S 0.00000 -0.04583 0.09081 -0.00046 -0.00137 71 3PX -0.03140 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.07951 0.04251 0.00042 0.00028 73 3PZ 0.00000 -0.04251 -0.00715 -0.01027 -0.00939 74 4XX 0.00000 -0.00042 -0.01027 -0.00013 0.00011 75 4YY 0.00000 -0.00028 -0.00939 0.00011 -0.00035 76 4ZZ 0.00000 0.00067 -0.01051 -0.00012 0.00008 77 4XY -0.00270 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00018 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00072 -0.00329 -0.00042 -0.00063 31 32 33 34 35 31 4ZZ 0.00081 32 4XY 0.00000 0.00149 33 4XZ 0.00000 -0.00010 0.00005 34 4YZ -0.00044 0.00000 0.00000 0.00144 35 3 F 1S -0.00027 -0.00057 0.00042 0.00039 2.08581 36 2S 0.00027 0.00167 -0.00067 -0.00096 -0.21680 37 2PX -0.00135 0.00049 0.00126 -0.00011 -0.02177 38 2PY 0.00285 -0.00446 -0.00390 0.00392 0.00000 39 2PZ -0.00832 0.00153 0.00095 0.00069 0.01713 40 3S -0.00161 0.00345 -0.00105 -0.00261 -0.22545 41 3PX -0.00079 0.00002 0.00091 0.00050 -0.01079 42 3PY 0.00128 -0.00389 -0.00264 0.00375 0.00000 43 3PZ -0.00629 0.00162 0.00056 0.00034 0.00738 44 4XX 0.00030 0.00008 -0.00008 0.00005 -0.02513 45 4YY 0.00017 -0.00023 0.00003 0.00023 -0.01941 46 4ZZ -0.00012 0.00009 0.00005 -0.00003 -0.02333 47 4XY 0.00012 0.00033 0.00012 -0.00046 0.00000 48 4XZ 0.00024 -0.00006 0.00002 0.00003 0.00446 49 4YZ 0.00003 -0.00042 -0.00009 0.00013 0.00000 50 4 F 1S -0.00027 0.00057 -0.00042 0.00039 0.00007 51 2S 0.00027 -0.00167 0.00067 -0.00096 -0.00094 52 2PX 0.00135 0.00049 0.00126 0.00011 0.00823 53 2PY 0.00285 0.00446 0.00390 0.00392 0.00000 54 2PZ -0.00832 -0.00153 -0.00095 0.00069 -0.01069 55 3S -0.00161 -0.00345 0.00105 -0.00261 -0.00035 56 3PX 0.00079 0.00002 0.00091 -0.00050 0.00482 57 3PY 0.00128 0.00389 0.00264 0.00375 0.00000 58 3PZ -0.00629 -0.00162 -0.00056 0.00034 -0.00833 59 4XX 0.00030 -0.00008 0.00008 0.00005 0.00032 60 4YY 0.00017 0.00023 -0.00003 0.00023 -0.00020 61 4ZZ -0.00012 -0.00009 -0.00005 -0.00003 -0.00122 62 4XY -0.00012 0.00033 0.00012 0.00046 0.00000 63 4XZ -0.00024 -0.00006 0.00002 -0.00003 -0.00024 64 4YZ 0.00003 0.00042 0.00009 0.00013 0.00000 65 5 F 1S 0.00112 0.00000 0.00000 -0.00004 -0.00046 66 2S -0.00094 0.00000 0.00000 0.00130 0.00095 67 2PX 0.00000 0.00262 -0.00028 0.00000 0.01139 68 2PY -0.00037 0.00000 0.00000 0.00167 0.00539 69 2PZ -0.01433 0.00000 0.00000 0.00356 -0.01077 70 3S -0.00154 0.00000 0.00000 -0.00245 -0.00128 71 3PX 0.00000 0.00270 -0.00018 0.00000 0.00780 72 3PY -0.00067 0.00000 0.00000 0.00072 0.00315 73 3PZ -0.01051 0.00000 0.00000 0.00329 -0.00795 74 4XX -0.00012 0.00000 0.00000 0.00042 -0.00050 75 4YY 0.00008 0.00000 0.00000 0.00063 0.00069 76 4ZZ -0.00001 0.00000 0.00000 0.00046 -0.00027 77 4XY 0.00000 0.00027 0.00004 0.00000 0.00057 78 4XZ 0.00000 -0.00004 -0.00002 0.00000 0.00042 79 4YZ -0.00046 0.00000 0.00000 0.00028 -0.00039 36 37 38 39 40 36 2S 0.57228 37 2PX 0.04024 0.72857 38 2PY 0.00000 0.00000 0.89370 39 2PZ -0.03365 0.10021 0.00000 0.77293 40 3S 0.57364 0.09145 0.00000 -0.07041 0.61988 41 3PX 0.02102 0.47863 0.00000 0.09009 0.04681 42 3PY 0.00000 0.00000 0.61006 0.00000 0.00000 43 3PZ -0.01672 0.09099 0.00000 0.52413 -0.03000 44 4XX 0.01901 -0.04213 0.00000 -0.01117 0.01363 45 4YY 0.00662 0.00358 0.00000 -0.00427 0.00407 46 4ZZ 0.01493 0.01011 0.00000 0.03573 0.01079 47 4XY 0.00000 0.00000 -0.02995 0.00000 0.00000 48 4XZ -0.00920 0.01505 0.00000 -0.02308 -0.00697 49 4YZ 0.00000 0.00000 0.02458 0.00000 0.00000 50 4 F 1S -0.00094 -0.00823 0.00000 -0.01069 -0.00035 51 2S 0.00002 0.01466 0.00000 0.00017 0.00634 52 2PX -0.01466 0.12312 0.00000 0.01833 -0.04995 53 2PY 0.00000 0.00000 -0.01254 0.00000 0.00000 54 2PZ 0.00017 -0.01833 0.00000 0.05196 0.11419 55 3S 0.00634 0.04995 0.00000 0.11419 0.00813 56 3PX -0.00676 0.08032 0.00000 0.02306 -0.03252 57 3PY 0.00000 0.00000 -0.01922 0.00000 0.00000 58 3PZ 0.00288 -0.00390 0.00000 0.06328 0.08040 59 4XX -0.00144 -0.00370 0.00000 -0.01105 -0.00473 60 4YY -0.00025 0.00020 0.00000 -0.00903 0.00006 61 4ZZ 0.00079 -0.00232 0.00000 -0.00904 0.00647 62 4XY 0.00000 0.00000 -0.00086 0.00000 0.00000 63 4XZ -0.00009 0.00393 0.00000 0.00565 0.00267 64 4YZ 0.00000 0.00000 -0.00276 0.00000 0.00000 65 5 F 1S 0.00023 -0.00433 -0.01285 -0.00189 -0.00001 66 2S -0.00182 0.01222 0.02615 -0.00869 -0.00156 67 2PX -0.02629 0.02747 0.05628 -0.06701 -0.06462 68 2PY -0.02002 0.07485 0.06835 -0.02505 -0.00180 69 2PZ 0.01848 -0.05336 -0.03346 0.01597 0.07286 70 3S 0.00589 0.00873 0.06771 0.04545 0.02324 71 3PX -0.01880 0.01558 0.02656 -0.05590 -0.04341 72 3PY -0.01259 0.05519 0.06348 -0.00670 0.00499 73 3PZ 0.01385 -0.04124 -0.01142 0.01225 0.05244 74 4XX 0.00044 0.00199 -0.00511 -0.00275 -0.00059 75 4YY -0.00253 0.00318 0.00684 -0.00583 -0.00402 76 4ZZ 0.00027 -0.00135 -0.00285 -0.00832 -0.00161 77 4XY -0.00167 -0.00049 -0.00446 -0.00153 -0.00345 78 4XZ -0.00067 0.00126 0.00390 0.00095 -0.00105 79 4YZ 0.00096 0.00011 0.00392 -0.00069 0.00261 41 42 43 44 45 41 3PX 0.31675 42 3PY 0.00000 0.41886 43 3PZ 0.07448 0.00000 0.35900 44 4XX -0.02769 0.00000 -0.00935 0.00379 45 4YY 0.00274 0.00000 -0.00337 0.00035 0.00061 46 4ZZ 0.00801 0.00000 0.02374 0.00012 0.00032 47 4XY 0.00000 -0.02105 0.00000 0.00000 0.00000 48 4XZ 0.00913 0.00000 -0.01517 -0.00109 0.00015 49 4YZ 0.00000 0.01710 0.00000 0.00000 0.00000 50 4 F 1S -0.00482 0.00000 -0.00833 0.00032 -0.00020 51 2S 0.00676 0.00000 0.00288 -0.00144 -0.00025 52 2PX 0.08032 0.00000 0.00390 0.00370 -0.00020 53 2PY 0.00000 -0.01922 0.00000 0.00000 0.00000 54 2PZ -0.02306 0.00000 0.06328 -0.01105 -0.00903 55 3S 0.03252 0.00000 0.08040 -0.00473 0.00006 56 3PX 0.05235 0.00000 0.00941 0.00266 0.00001 57 3PY 0.00000 -0.01963 0.00000 0.00000 0.00000 58 3PZ -0.00941 0.00000 0.06257 -0.00852 -0.00593 59 4XX -0.00266 0.00000 -0.00852 0.00101 0.00008 60 4YY -0.00001 0.00000 -0.00593 0.00008 0.00012 61 4ZZ -0.00235 0.00000 -0.00493 -0.00041 -0.00038 62 4XY 0.00000 -0.00068 0.00000 0.00000 0.00000 63 4XZ 0.00234 0.00000 0.00451 -0.00035 -0.00035 64 4YZ 0.00000 -0.00242 0.00000 0.00000 0.00000 65 5 F 1S -0.00290 -0.00864 -0.00231 0.00015 -0.00116 66 2S 0.00840 0.01900 -0.00449 -0.00061 0.00213 67 2PX 0.02412 0.02111 -0.05845 -0.00374 0.00593 68 2PY 0.05282 0.04728 -0.01138 -0.00428 0.00093 69 2PZ -0.05248 0.00265 0.01836 0.00188 -0.00716 70 3S 0.00330 0.04168 0.03838 -0.00161 0.00104 71 3PX 0.01399 0.00522 -0.04659 -0.00254 0.00403 72 3PY 0.03805 0.04265 0.00124 -0.00349 0.00051 73 3PZ -0.03946 0.01071 0.01386 0.00161 -0.00501 74 4XX 0.00152 -0.00288 -0.00217 -0.00005 0.00013 75 4YY 0.00278 0.00527 -0.00446 -0.00004 0.00024 76 4ZZ -0.00079 -0.00128 -0.00629 0.00030 0.00017 77 4XY -0.00002 -0.00389 -0.00162 -0.00008 0.00023 78 4XZ 0.00091 0.00264 0.00056 -0.00008 0.00003 79 4YZ -0.00050 0.00375 -0.00034 -0.00005 -0.00023 46 47 48 49 50 46 4ZZ 0.00265 47 4XY 0.00000 0.00122 48 4XZ -0.00124 0.00000 0.00144 49 4YZ 0.00000 -0.00093 0.00000 0.00080 50 4 F 1S -0.00122 0.00000 0.00024 0.00000 2.08581 51 2S 0.00079 0.00000 0.00009 0.00000 -0.21680 52 2PX 0.00232 0.00000 0.00393 0.00000 0.02177 53 2PY 0.00000 0.00086 0.00000 -0.00276 0.00000 54 2PZ -0.00904 0.00000 -0.00565 0.00000 0.01713 55 3S 0.00647 0.00000 -0.00267 0.00000 -0.22545 56 3PX 0.00235 0.00000 0.00234 0.00000 0.01079 57 3PY 0.00000 0.00068 0.00000 -0.00242 0.00000 58 3PZ -0.00493 0.00000 -0.00451 0.00000 0.00738 59 4XX -0.00041 0.00000 0.00035 0.00000 -0.02513 60 4YY -0.00038 0.00000 0.00035 0.00000 -0.01941 61 4ZZ -0.00078 0.00000 0.00003 0.00000 -0.02333 62 4XY 0.00000 -0.00010 0.00000 -0.00012 0.00000 63 4XZ -0.00003 0.00000 -0.00023 0.00000 -0.00446 64 4YZ 0.00000 0.00012 0.00000 -0.00021 0.00000 65 5 F 1S -0.00012 0.00050 -0.00022 -0.00050 -0.00046 66 2S -0.00032 -0.00177 0.00112 0.00131 0.00095 67 2PX -0.00340 0.00201 0.00308 -0.00463 -0.01139 68 2PY -0.00533 0.00132 0.00080 -0.00073 0.00539 69 2PZ -0.00130 -0.00649 -0.00281 -0.00004 -0.01077 70 3S 0.00001 -0.00210 -0.00045 0.00250 -0.00128 71 3PX -0.00298 0.00198 0.00233 -0.00386 -0.00780 72 3PY -0.00385 0.00045 0.00041 0.00000 0.00315 73 3PZ -0.00106 -0.00521 -0.00207 0.00031 -0.00795 74 4XX 0.00007 -0.00002 0.00012 -0.00009 -0.00050 75 4YY -0.00025 -0.00015 0.00014 0.00003 0.00069 76 4ZZ -0.00012 -0.00012 0.00024 -0.00003 -0.00027 77 4XY -0.00009 0.00033 0.00006 -0.00042 -0.00057 78 4XZ 0.00005 -0.00012 0.00002 0.00009 -0.00042 79 4YZ 0.00003 -0.00046 -0.00003 0.00013 -0.00039 51 52 53 54 55 51 2S 0.57228 52 2PX -0.04024 0.72857 53 2PY 0.00000 0.00000 0.89370 54 2PZ -0.03365 -0.10021 0.00000 0.77293 55 3S 0.57364 -0.09145 0.00000 -0.07041 0.61988 56 3PX -0.02102 0.47863 0.00000 -0.09009 -0.04681 57 3PY 0.00000 0.00000 0.61006 0.00000 0.00000 58 3PZ -0.01672 -0.09099 0.00000 0.52413 -0.03000 59 4XX 0.01901 0.04213 0.00000 -0.01117 0.01363 60 4YY 0.00662 -0.00358 0.00000 -0.00427 0.00407 61 4ZZ 0.01493 -0.01011 0.00000 0.03573 0.01079 62 4XY 0.00000 0.00000 0.02995 0.00000 0.00000 63 4XZ 0.00920 0.01505 0.00000 0.02308 0.00697 64 4YZ 0.00000 0.00000 0.02458 0.00000 0.00000 65 5 F 1S 0.00023 0.00433 -0.01285 -0.00189 -0.00001 66 2S -0.00182 -0.01222 0.02615 -0.00869 -0.00156 67 2PX 0.02629 0.02747 -0.05628 0.06701 0.06462 68 2PY -0.02002 -0.07485 0.06835 -0.02505 -0.00180 69 2PZ 0.01848 0.05336 -0.03346 0.01597 0.07286 70 3S 0.00589 -0.00873 0.06771 0.04545 0.02324 71 3PX 0.01880 0.01558 -0.02656 0.05590 0.04341 72 3PY -0.01259 -0.05519 0.06348 -0.00670 0.00499 73 3PZ 0.01385 0.04124 -0.01142 0.01225 0.05244 74 4XX 0.00044 -0.00199 -0.00511 -0.00275 -0.00059 75 4YY -0.00253 -0.00318 0.00684 -0.00583 -0.00402 76 4ZZ 0.00027 0.00135 -0.00285 -0.00832 -0.00161 77 4XY 0.00167 -0.00049 0.00446 0.00153 0.00345 78 4XZ 0.00067 0.00126 -0.00390 -0.00095 0.00105 79 4YZ 0.00096 -0.00011 0.00392 -0.00069 0.00261 56 57 58 59 60 56 3PX 0.31675 57 3PY 0.00000 0.41886 58 3PZ -0.07448 0.00000 0.35900 59 4XX 0.02769 0.00000 -0.00935 0.00379 60 4YY -0.00274 0.00000 -0.00337 0.00035 0.00061 61 4ZZ -0.00801 0.00000 0.02374 0.00012 0.00032 62 4XY 0.00000 0.02105 0.00000 0.00000 0.00000 63 4XZ 0.00913 0.00000 0.01517 0.00109 -0.00015 64 4YZ 0.00000 0.01710 0.00000 0.00000 0.00000 65 5 F 1S 0.00290 -0.00864 -0.00231 0.00015 -0.00116 66 2S -0.00840 0.01900 -0.00449 -0.00061 0.00213 67 2PX 0.02412 -0.02111 0.05845 0.00374 -0.00593 68 2PY -0.05282 0.04728 -0.01138 -0.00428 0.00093 69 2PZ 0.05248 0.00265 0.01836 0.00188 -0.00716 70 3S -0.00330 0.04168 0.03838 -0.00161 0.00104 71 3PX 0.01399 -0.00522 0.04659 0.00254 -0.00403 72 3PY -0.03805 0.04265 0.00124 -0.00349 0.00051 73 3PZ 0.03946 0.01071 0.01386 0.00161 -0.00501 74 4XX -0.00152 -0.00288 -0.00217 -0.00005 0.00013 75 4YY -0.00278 0.00527 -0.00446 -0.00004 0.00024 76 4ZZ 0.00079 -0.00128 -0.00629 0.00030 0.00017 77 4XY -0.00002 0.00389 0.00162 0.00008 -0.00023 78 4XZ 0.00091 -0.00264 -0.00056 0.00008 -0.00003 79 4YZ 0.00050 0.00375 -0.00034 -0.00005 -0.00023 61 62 63 64 65 61 4ZZ 0.00265 62 4XY 0.00000 0.00122 63 4XZ 0.00124 0.00000 0.00144 64 4YZ 0.00000 0.00093 0.00000 0.00080 65 5 F 1S -0.00012 -0.00050 0.00022 -0.00050 2.08619 66 2S -0.00032 0.00177 -0.00112 0.00131 -0.21336 67 2PX 0.00340 0.00201 0.00308 0.00463 0.00000 68 2PY -0.00533 -0.00132 -0.00080 -0.00073 0.02082 69 2PZ -0.00130 0.00649 0.00281 -0.00004 0.00197 70 3S 0.00001 0.00210 0.00045 0.00250 -0.23313 71 3PX 0.00298 0.00198 0.00233 0.00386 0.00000 72 3PY -0.00385 -0.00045 -0.00041 0.00000 0.00867 73 3PZ -0.00106 0.00521 0.00207 0.00031 0.00042 74 4XX 0.00007 0.00002 -0.00012 -0.00009 -0.01901 75 4YY -0.00025 0.00015 -0.00014 0.00003 -0.02587 76 4ZZ -0.00012 0.00012 -0.00024 -0.00003 -0.01863 77 4XY 0.00009 0.00033 0.00006 0.00042 0.00000 78 4XZ -0.00005 -0.00012 0.00002 -0.00009 0.00000 79 4YZ 0.00003 0.00046 0.00003 0.00013 -0.00005 66 67 68 69 70 66 2S 0.55560 67 2PX 0.00000 0.83967 68 2PY -0.04231 0.00000 0.68560 69 2PZ 0.00605 0.00000 0.00393 0.86048 70 3S 0.57830 0.00000 -0.06592 -0.03036 0.65783 71 3PX 0.00000 0.59991 0.00000 0.00000 0.00000 72 3PY -0.01979 0.00000 0.47094 -0.00209 -0.02119 73 3PZ 0.00647 0.00000 0.00581 0.61744 -0.01781 74 4XX 0.00593 0.00000 -0.00513 0.00487 0.00206 75 4YY 0.02042 0.00000 0.03941 0.00150 0.01398 76 4ZZ 0.00529 0.00000 -0.00568 0.00742 0.00053 77 4XY 0.00000 0.03384 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00383 0.00000 0.00000 0.00000 79 4YZ 0.00070 0.00000 -0.00066 0.03306 -0.00218 71 72 73 74 75 71 3PX 0.42960 72 3PY 0.00000 0.32801 73 3PZ 0.00000 0.00151 0.44389 74 4XX 0.00000 -0.00444 0.00339 0.00064 75 4YY 0.00000 0.02585 0.00129 0.00051 0.00421 76 4ZZ 0.00000 -0.00502 0.00528 0.00066 0.00058 77 4XY 0.02442 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00259 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.00097 0.02378 0.00030 0.00030 76 77 78 79 76 4ZZ 0.00081 77 4XY 0.00000 0.00149 78 4XZ 0.00000 0.00010 0.00005 79 4YZ 0.00044 0.00000 0.00000 0.00144 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15546 2 2S -0.15920 2.37228 3 2PX 0.00000 0.00000 2.02696 4 2PY 0.00000 0.00000 0.00000 2.03589 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06655 6 3S 0.00063 -0.16712 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02961 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03756 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06435 10 4S 0.00165 -0.05309 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00193 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00069 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00385 14 5XX 0.00006 -0.00358 0.00000 0.00000 0.00000 15 5YY 0.00004 0.00095 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00434 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00001 0.00000 -0.00016 -0.00001 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00004 0.00195 0.00000 0.00005 -0.00007 26 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 27 3PY -0.00001 0.00089 0.00000 -0.00467 -0.00022 28 3PZ 0.00000 0.00017 0.00000 -0.00005 0.00001 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00024 0.00000 -0.00030 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00001 -0.00001 0.00000 -0.00001 37 2PX 0.00000 -0.00005 -0.00009 0.00000 -0.00012 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.00001 -0.00012 0.00000 -0.00005 40 3S -0.00003 0.00138 0.00026 0.00000 -0.00046 41 3PX 0.00007 -0.00230 -0.00148 0.00000 -0.00255 42 3PY 0.00000 0.00000 0.00000 -0.00018 0.00000 43 3PZ 0.00000 0.00051 -0.00240 0.00000 -0.00079 44 4XX 0.00000 -0.00010 -0.00008 0.00000 -0.00011 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 -0.00005 -0.00011 0.00000 0.00003 47 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 48 4XZ 0.00000 -0.00013 -0.00018 0.00000 -0.00009 49 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00001 -0.00001 0.00000 -0.00001 52 2PX 0.00000 -0.00005 -0.00009 0.00000 -0.00012 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 -0.00001 -0.00012 0.00000 -0.00005 55 3S -0.00003 0.00138 0.00026 0.00000 -0.00046 56 3PX 0.00007 -0.00230 -0.00148 0.00000 -0.00255 57 3PY 0.00000 0.00000 0.00000 -0.00018 0.00000 58 3PZ 0.00000 0.00051 -0.00240 0.00000 -0.00079 59 4XX 0.00000 -0.00010 -0.00008 0.00000 -0.00011 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 -0.00005 -0.00011 0.00000 0.00003 62 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 63 4XZ 0.00000 -0.00013 -0.00018 0.00000 -0.00009 64 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00001 0.00000 -0.00016 -0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00004 0.00195 0.00000 0.00005 -0.00007 71 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 72 3PY -0.00001 0.00089 0.00000 -0.00467 -0.00022 73 3PZ 0.00000 0.00017 0.00000 -0.00005 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 -0.00024 0.00000 -0.00030 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 6 7 8 9 10 6 3S 1.56624 7 3PX 0.00000 0.39896 8 3PY 0.00000 0.00000 0.47080 9 3PZ 0.00000 0.00000 0.00000 0.70441 10 4S 0.37353 0.00000 0.00000 0.00000 0.33840 11 4PX 0.00000 0.02597 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00099 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.08273 0.00000 14 5XX -0.00915 0.00000 0.00000 0.00000 -0.00371 15 5YY -0.05810 0.00000 0.00000 0.00000 -0.03693 16 5ZZ -0.00651 0.00000 0.00000 0.00000 0.01528 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00026 0.00000 0.00001 -0.00002 0.00036 21 2S -0.00398 0.00000 0.00019 0.00019 -0.00330 22 2PX 0.00000 0.00236 0.00000 0.00000 0.00000 23 2PY 0.00187 0.00000 0.03844 0.00158 -0.01008 24 2PZ -0.00035 0.00000 0.00042 -0.00005 -0.00062 25 3S -0.04458 0.00000 -0.01622 0.00243 -0.03868 26 3PX 0.00000 0.00938 0.00000 0.00000 0.00000 27 3PY -0.01100 0.00000 0.08639 0.00552 -0.04215 28 3PZ -0.00176 0.00000 0.00111 -0.00220 -0.00228 29 4XX 0.00062 0.00000 -0.00003 -0.00008 0.00133 30 4YY 0.00499 0.00000 0.00882 -0.00001 0.00061 31 4ZZ 0.00079 0.00000 -0.00005 -0.00001 0.00182 32 4XY 0.00000 0.00058 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 34 4YZ 0.00007 0.00000 0.00007 0.00074 0.00000 35 3 F 1S 0.00027 0.00001 0.00000 -0.00012 0.00022 36 2S -0.00499 0.00153 0.00000 0.00163 -0.00304 37 2PX 0.00759 0.01255 0.00000 0.02002 -0.00126 38 2PY 0.00000 0.00000 0.00150 0.00000 0.00000 39 2PZ 0.00150 0.02075 0.00000 0.00575 -0.00666 40 3S -0.03449 -0.01921 0.00000 0.00301 -0.02397 41 3PX 0.01869 0.01890 0.00000 0.04737 -0.00523 42 3PY 0.00000 0.00000 0.00479 0.00000 0.00000 43 3PZ -0.00400 0.04489 0.00000 0.00717 -0.02488 44 4XX 0.00200 0.00204 0.00000 0.00418 0.00025 45 4YY -0.00032 0.00055 0.00000 -0.00016 0.00061 46 4ZZ 0.00142 0.00385 0.00000 -0.00020 0.00020 47 4XY 0.00000 0.00000 0.00050 0.00000 0.00000 48 4XZ 0.00141 0.00202 0.00000 0.00111 -0.00029 49 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 50 4 F 1S 0.00027 0.00001 0.00000 -0.00012 0.00022 51 2S -0.00499 0.00153 0.00000 0.00163 -0.00304 52 2PX 0.00759 0.01255 0.00000 0.02002 -0.00126 53 2PY 0.00000 0.00000 0.00150 0.00000 0.00000 54 2PZ 0.00150 0.02075 0.00000 0.00575 -0.00666 55 3S -0.03449 -0.01921 0.00000 0.00301 -0.02397 56 3PX 0.01869 0.01890 0.00000 0.04737 -0.00523 57 3PY 0.00000 0.00000 0.00479 0.00000 0.00000 58 3PZ -0.00400 0.04489 0.00000 0.00717 -0.02488 59 4XX 0.00200 0.00204 0.00000 0.00418 0.00025 60 4YY -0.00032 0.00055 0.00000 -0.00016 0.00061 61 4ZZ 0.00142 0.00385 0.00000 -0.00020 0.00020 62 4XY 0.00000 0.00000 0.00050 0.00000 0.00000 63 4XZ 0.00141 0.00202 0.00000 0.00111 -0.00029 64 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 65 5 F 1S 0.00026 0.00000 0.00001 -0.00002 0.00036 66 2S -0.00398 0.00000 0.00019 0.00019 -0.00330 67 2PX 0.00000 0.00236 0.00000 0.00000 0.00000 68 2PY 0.00187 0.00000 0.03844 0.00158 -0.01008 69 2PZ -0.00035 0.00000 0.00042 -0.00005 -0.00062 70 3S -0.04458 0.00000 -0.01622 0.00243 -0.03868 71 3PX 0.00000 0.00938 0.00000 0.00000 0.00000 72 3PY -0.01100 0.00000 0.08639 0.00552 -0.04215 73 3PZ -0.00176 0.00000 0.00111 -0.00220 -0.00228 74 4XX 0.00062 0.00000 -0.00003 -0.00008 0.00133 75 4YY 0.00499 0.00000 0.00882 -0.00001 0.00061 76 4ZZ 0.00079 0.00000 -0.00005 -0.00001 0.00182 77 4XY 0.00000 0.00058 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00007 0.00000 0.00007 0.00074 0.00000 11 12 13 14 15 11 4PX 0.05422 12 4PY 0.00000 0.03245 13 4PZ 0.00000 0.00000 0.05346 14 5XX 0.00000 0.00000 0.00000 0.02327 15 5YY 0.00000 0.00000 0.00000 -0.00735 0.05185 16 5ZZ 0.00000 0.00000 0.00000 -0.00041 -0.00585 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00006 -0.00002 0.00000 -0.00009 21 2S 0.00000 -0.00099 0.00025 -0.00006 0.00274 22 2PX 0.00689 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00191 0.00064 -0.00043 0.01517 24 2PZ 0.00000 0.00083 0.00389 0.00000 0.00023 25 3S 0.00000 -0.01374 0.00098 -0.00016 0.00953 26 3PX 0.02252 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00523 0.00197 -0.00650 0.03813 28 3PZ 0.00000 0.00228 0.01226 -0.00003 0.00069 29 4XX 0.00000 0.00104 -0.00003 -0.00001 -0.00006 30 4YY 0.00000 -0.00026 0.00008 -0.00026 0.00231 31 4ZZ 0.00000 0.00099 -0.00002 -0.00001 -0.00008 32 4XY 0.00041 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00002 0.00037 0.00000 0.00000 35 3 F 1S 0.00028 0.00000 0.00002 -0.00004 0.00000 36 2S -0.00348 0.00000 -0.00081 0.00094 -0.00009 37 2PX -0.00100 0.00000 0.00109 -0.00057 -0.00039 38 2PY 0.00000 0.00561 0.00000 0.00000 0.00000 39 2PZ 0.00287 0.00000 0.00042 0.00608 -0.00021 40 3S -0.01590 0.00000 -0.00342 0.00389 -0.00001 41 3PX 0.00059 0.00000 0.00240 -0.00130 -0.00461 42 3PY 0.00000 0.01632 0.00000 0.00000 0.00000 43 3PZ 0.00628 0.00000 0.00212 0.01645 -0.00210 44 4XX -0.00112 0.00000 0.00062 -0.00026 -0.00017 45 4YY 0.00070 0.00000 0.00050 -0.00009 0.00003 46 4ZZ 0.00110 0.00000 -0.00065 0.00080 -0.00012 47 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 48 4XZ -0.00001 0.00000 0.00003 0.00050 -0.00012 49 4YZ 0.00000 0.00012 0.00000 0.00000 0.00000 50 4 F 1S 0.00028 0.00000 0.00002 -0.00004 0.00000 51 2S -0.00348 0.00000 -0.00081 0.00094 -0.00009 52 2PX -0.00100 0.00000 0.00109 -0.00057 -0.00039 53 2PY 0.00000 0.00561 0.00000 0.00000 0.00000 54 2PZ 0.00287 0.00000 0.00042 0.00608 -0.00021 55 3S -0.01590 0.00000 -0.00342 0.00389 -0.00001 56 3PX 0.00059 0.00000 0.00240 -0.00130 -0.00461 57 3PY 0.00000 0.01632 0.00000 0.00000 0.00000 58 3PZ 0.00628 0.00000 0.00212 0.01645 -0.00210 59 4XX -0.00112 0.00000 0.00062 -0.00026 -0.00017 60 4YY 0.00070 0.00000 0.00050 -0.00009 0.00003 61 4ZZ 0.00110 0.00000 -0.00065 0.00080 -0.00012 62 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 63 4XZ -0.00001 0.00000 0.00003 0.00050 -0.00012 64 4YZ 0.00000 0.00012 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00006 -0.00002 0.00000 -0.00009 66 2S 0.00000 -0.00099 0.00025 -0.00006 0.00274 67 2PX 0.00689 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00191 0.00064 -0.00043 0.01517 69 2PZ 0.00000 0.00083 0.00389 0.00000 0.00023 70 3S 0.00000 -0.01374 0.00098 -0.00016 0.00953 71 3PX 0.02252 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00523 0.00197 -0.00650 0.03813 73 3PZ 0.00000 0.00228 0.01226 -0.00003 0.00069 74 4XX 0.00000 0.00104 -0.00003 -0.00001 -0.00006 75 4YY 0.00000 -0.00026 0.00008 -0.00026 0.00231 76 4ZZ 0.00000 0.00099 -0.00002 -0.00001 -0.00008 77 4XY 0.00041 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00002 0.00037 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01872 17 5XY 0.00000 0.01723 18 5XZ 0.00000 0.00000 0.02074 19 5YZ 0.00000 0.00000 0.00000 0.01553 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.08619 21 2S -0.00005 0.00000 0.00000 -0.00002 -0.05212 22 2PX 0.00000 0.00180 -0.00004 0.00000 0.00000 23 2PY -0.00043 0.00000 0.00000 0.00025 0.00000 24 2PZ 0.00002 0.00000 0.00000 0.00174 0.00000 25 3S -0.00104 0.00000 0.00000 0.00012 -0.04001 26 3PX 0.00000 0.00781 -0.00016 0.00000 0.00000 27 3PY -0.00639 0.00000 0.00000 0.00044 0.00000 28 3PZ 0.00001 0.00000 0.00000 0.00763 0.00000 29 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00044 30 4YY -0.00016 0.00000 0.00000 -0.00002 -0.00060 31 4ZZ 0.00003 0.00000 0.00000 0.00001 -0.00043 32 4XY 0.00000 0.00060 -0.00001 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 35 3 F 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 36 2S 0.00022 0.00000 0.00219 0.00000 0.00000 37 2PX 0.00353 0.00000 0.00780 0.00000 0.00000 38 2PY 0.00000 0.00160 0.00000 0.00098 0.00000 39 2PZ -0.00106 0.00000 0.00177 0.00000 0.00000 40 3S -0.00137 0.00000 0.00222 0.00000 0.00000 41 3PX 0.01051 0.00000 0.00909 0.00000 0.00000 42 3PY 0.00000 0.00565 0.00000 0.00355 0.00001 43 3PZ -0.00336 0.00000 0.00141 0.00000 0.00000 44 4XX 0.00106 0.00000 0.00107 0.00000 0.00000 45 4YY 0.00003 0.00000 0.00002 0.00000 0.00000 46 4ZZ -0.00007 0.00000 0.00023 0.00000 0.00000 47 4XY 0.00000 0.00026 0.00000 0.00033 0.00000 48 4XZ -0.00006 0.00000 0.00058 0.00000 0.00000 49 4YZ 0.00000 0.00031 0.00000 0.00007 0.00000 50 4 F 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 51 2S 0.00022 0.00000 0.00219 0.00000 0.00000 52 2PX 0.00353 0.00000 0.00780 0.00000 0.00000 53 2PY 0.00000 0.00160 0.00000 0.00098 0.00000 54 2PZ -0.00106 0.00000 0.00177 0.00000 0.00000 55 3S -0.00137 0.00000 0.00222 0.00000 0.00000 56 3PX 0.01051 0.00000 0.00909 0.00000 0.00000 57 3PY 0.00000 0.00565 0.00000 0.00355 0.00001 58 3PZ -0.00336 0.00000 0.00141 0.00000 0.00000 59 4XX 0.00106 0.00000 0.00107 0.00000 0.00000 60 4YY 0.00003 0.00000 0.00002 0.00000 0.00000 61 4ZZ -0.00007 0.00000 0.00023 0.00000 0.00000 62 4XY 0.00000 0.00026 0.00000 0.00033 0.00000 63 4XZ -0.00006 0.00000 0.00058 0.00000 0.00000 64 4YZ 0.00000 0.00031 0.00000 0.00007 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00005 0.00000 0.00000 -0.00002 0.00000 67 2PX 0.00000 0.00180 -0.00004 0.00000 0.00000 68 2PY -0.00043 0.00000 0.00000 0.00025 0.00000 69 2PZ 0.00002 0.00000 0.00000 0.00174 0.00000 70 3S -0.00104 0.00000 0.00000 0.00012 0.00000 71 3PX 0.00000 0.00781 -0.00016 0.00000 0.00000 72 3PY -0.00639 0.00000 0.00000 0.00044 0.00000 73 3PZ 0.00001 0.00000 0.00000 0.00763 0.00000 74 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YY -0.00016 0.00000 0.00000 -0.00002 0.00000 76 4ZZ 0.00003 0.00000 0.00000 0.00001 0.00000 77 4XY 0.00000 0.00060 -0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 21 22 23 24 25 21 2S 0.55560 22 2PX 0.00000 0.83967 23 2PY 0.00000 0.00000 0.68560 24 2PZ 0.00000 0.00000 0.00000 0.86048 25 3S 0.44154 0.00000 0.00000 0.00000 0.65783 26 3PX 0.00000 0.29966 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.23524 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.30842 0.00000 29 4XX 0.00265 0.00000 0.00000 0.00000 0.00146 30 4YY 0.00914 0.00000 0.00000 0.00000 0.00991 31 4ZZ 0.00237 0.00000 0.00000 0.00000 0.00037 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00003 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00034 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00012 40 3S -0.00001 -0.00024 -0.00001 -0.00020 0.00090 41 3PX -0.00009 -0.00014 -0.00060 -0.00031 -0.00018 42 3PY -0.00027 -0.00024 -0.00060 0.00002 -0.00304 43 3PZ -0.00003 -0.00035 -0.00009 -0.00003 0.00148 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 45 4YY 0.00000 0.00001 0.00000 0.00001 0.00003 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00001 -0.00005 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00003 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00034 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00012 55 3S -0.00001 -0.00024 -0.00001 -0.00020 0.00090 56 3PX -0.00009 -0.00014 -0.00060 -0.00031 -0.00018 57 3PY -0.00027 -0.00024 -0.00060 0.00002 -0.00304 58 3PZ -0.00003 -0.00035 -0.00009 -0.00003 0.00148 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 60 4YY 0.00000 0.00001 0.00000 0.00001 0.00003 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00001 -0.00005 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 0.00002 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00001 0.00000 0.00014 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.42960 27 3PY 0.00000 0.32801 28 3PZ 0.00000 0.00000 0.44389 29 4XX 0.00000 0.00000 0.00000 0.00064 30 4YY 0.00000 0.00000 0.00000 0.00017 0.00421 31 4ZZ 0.00000 0.00000 0.00000 0.00022 0.00019 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 36 2S -0.00020 -0.00018 -0.00010 0.00000 0.00000 37 2PX -0.00009 -0.00063 -0.00025 0.00000 0.00000 38 2PY -0.00030 -0.00080 -0.00009 0.00000 -0.00001 39 2PZ -0.00034 -0.00005 -0.00002 0.00000 0.00000 40 3S -0.00235 0.00036 -0.00202 -0.00001 -0.00010 41 3PX -0.00052 -0.00388 -0.00212 -0.00003 -0.00014 42 3PY -0.00053 -0.00421 0.00078 0.00013 -0.00025 43 3PZ -0.00251 0.00009 0.00001 -0.00005 -0.00016 44 4XX -0.00005 -0.00016 -0.00004 0.00000 0.00000 45 4YY 0.00020 0.00002 0.00017 0.00000 0.00000 46 4ZZ -0.00007 -0.00013 0.00001 0.00000 0.00000 47 4XY 0.00005 0.00002 0.00016 0.00000 0.00000 48 4XZ -0.00003 -0.00001 -0.00001 0.00000 0.00000 49 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 51 2S -0.00020 -0.00018 -0.00010 0.00000 0.00000 52 2PX -0.00009 -0.00063 -0.00025 0.00000 0.00000 53 2PY -0.00030 -0.00080 -0.00009 0.00000 -0.00001 54 2PZ -0.00034 -0.00005 -0.00002 0.00000 0.00000 55 3S -0.00235 0.00036 -0.00202 -0.00001 -0.00010 56 3PX -0.00052 -0.00388 -0.00212 -0.00003 -0.00014 57 3PY -0.00053 -0.00421 0.00078 0.00013 -0.00025 58 3PZ -0.00251 0.00009 0.00001 -0.00005 -0.00016 59 4XX -0.00005 -0.00016 -0.00004 0.00000 0.00000 60 4YY 0.00020 0.00002 0.00017 0.00000 0.00000 61 4ZZ -0.00007 -0.00013 0.00001 0.00000 0.00000 62 4XY 0.00005 0.00002 0.00016 0.00000 0.00000 63 4XZ -0.00003 -0.00001 -0.00001 0.00000 0.00000 64 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00014 0.00000 0.00000 0.00000 71 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00086 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00081 32 4XY 0.00000 0.00149 33 4XZ 0.00000 0.00000 0.00005 34 4YZ 0.00000 0.00000 0.00000 0.00144 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08581 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05297 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00002 -0.00008 0.00001 -0.00004 -0.03869 41 3PX 0.00002 0.00000 0.00001 -0.00002 0.00000 42 3PY 0.00004 0.00018 0.00008 0.00012 0.00000 43 3PZ -0.00005 -0.00005 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00058 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00054 47 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00002 -0.00008 0.00001 -0.00004 0.00000 56 3PX 0.00002 0.00000 0.00001 -0.00002 0.00000 57 3PY 0.00004 0.00018 0.00008 0.00012 0.00000 58 3PZ -0.00005 -0.00005 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.57228 37 2PX 0.00000 0.72857 38 2PY 0.00000 0.00000 0.89370 39 2PZ 0.00000 0.00000 0.00000 0.77293 40 3S 0.43798 0.00000 0.00000 0.00000 0.61988 41 3PX 0.00000 0.23908 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30473 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.26181 0.00000 44 4XX 0.00851 0.00000 0.00000 0.00000 0.00966 45 4YY 0.00296 0.00000 0.00000 0.00000 0.00288 46 4ZZ 0.00668 0.00000 0.00000 0.00000 0.00765 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00001 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00013 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 -0.00013 0.00000 0.00000 0.00016 56 3PX -0.00005 -0.00086 0.00000 0.00000 -0.00180 57 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00024 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 70 3S 0.00003 -0.00003 -0.00034 0.00012 0.00090 71 3PX -0.00020 -0.00009 -0.00030 -0.00034 -0.00235 72 3PY -0.00018 -0.00063 -0.00080 -0.00005 0.00036 73 3PZ -0.00010 -0.00025 -0.00009 -0.00002 -0.00202 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00010 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 77 4XY 0.00000 0.00000 0.00001 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 41 42 43 44 45 41 3PX 0.31675 42 3PY 0.00000 0.41886 43 3PZ 0.00000 0.00000 0.35900 44 4XX 0.00000 0.00000 0.00000 0.00379 45 4YY 0.00000 0.00000 0.00000 0.00012 0.00061 46 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00011 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00005 0.00000 0.00000 0.00000 0.00000 52 2PX -0.00086 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00006 0.00000 0.00000 55 3S -0.00180 0.00000 0.00000 -0.00009 0.00000 56 3PX -0.00709 0.00000 0.00000 0.00016 0.00000 57 3PY 0.00000 -0.00039 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00124 0.00000 0.00000 59 4XX 0.00016 0.00000 0.00000 0.00001 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00009 -0.00027 -0.00003 0.00000 0.00000 67 2PX -0.00014 -0.00024 -0.00035 0.00000 0.00001 68 2PY -0.00060 -0.00060 -0.00009 0.00000 0.00000 69 2PZ -0.00031 0.00002 -0.00003 0.00000 0.00001 70 3S -0.00018 -0.00304 0.00148 -0.00003 0.00003 71 3PX -0.00052 -0.00053 -0.00251 -0.00005 0.00020 72 3PY -0.00388 -0.00421 0.00009 -0.00016 0.00002 73 3PZ -0.00212 0.00078 0.00001 -0.00004 0.00017 74 4XX -0.00003 0.00013 -0.00005 0.00000 0.00000 75 4YY -0.00014 -0.00025 -0.00016 0.00000 0.00000 76 4ZZ 0.00002 0.00004 -0.00005 0.00000 0.00000 77 4XY 0.00000 0.00018 -0.00005 0.00000 0.00000 78 4XZ 0.00001 0.00008 0.00000 0.00000 0.00000 79 4YZ -0.00002 0.00012 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00265 47 4XY 0.00000 0.00122 48 4XZ 0.00000 0.00000 0.00144 49 4YZ 0.00000 0.00000 0.00000 0.00080 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08581 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05297 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00002 0.00000 0.00000 0.00000 -0.03869 56 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00058 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00054 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 0.00001 -0.00004 0.00000 71 3PX -0.00007 0.00005 -0.00003 0.00012 0.00001 72 3PY -0.00013 0.00002 -0.00001 0.00000 0.00000 73 3PZ 0.00001 0.00016 -0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.57228 52 2PX 0.00000 0.72857 53 2PY 0.00000 0.00000 0.89370 54 2PZ 0.00000 0.00000 0.00000 0.77293 55 3S 0.43798 0.00000 0.00000 0.00000 0.61988 56 3PX 0.00000 0.23908 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30473 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.26181 0.00000 59 4XX 0.00851 0.00000 0.00000 0.00000 0.00966 60 4YY 0.00296 0.00000 0.00000 0.00000 0.00288 61 4ZZ 0.00668 0.00000 0.00000 0.00000 0.00765 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00024 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 70 3S 0.00003 -0.00003 -0.00034 0.00012 0.00090 71 3PX -0.00020 -0.00009 -0.00030 -0.00034 -0.00235 72 3PY -0.00018 -0.00063 -0.00080 -0.00005 0.00036 73 3PZ -0.00010 -0.00025 -0.00009 -0.00002 -0.00202 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00010 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 77 4XY 0.00000 0.00000 0.00001 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 56 57 58 59 60 56 3PX 0.31675 57 3PY 0.00000 0.41886 58 3PZ 0.00000 0.00000 0.35900 59 4XX 0.00000 0.00000 0.00000 0.00379 60 4YY 0.00000 0.00000 0.00000 0.00012 0.00061 61 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00011 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00009 -0.00027 -0.00003 0.00000 0.00000 67 2PX -0.00014 -0.00024 -0.00035 0.00000 0.00001 68 2PY -0.00060 -0.00060 -0.00009 0.00000 0.00000 69 2PZ -0.00031 0.00002 -0.00003 0.00000 0.00001 70 3S -0.00018 -0.00304 0.00148 -0.00003 0.00003 71 3PX -0.00052 -0.00053 -0.00251 -0.00005 0.00020 72 3PY -0.00388 -0.00421 0.00009 -0.00016 0.00002 73 3PZ -0.00212 0.00078 0.00001 -0.00004 0.00017 74 4XX -0.00003 0.00013 -0.00005 0.00000 0.00000 75 4YY -0.00014 -0.00025 -0.00016 0.00000 0.00000 76 4ZZ 0.00002 0.00004 -0.00005 0.00000 0.00000 77 4XY 0.00000 0.00018 -0.00005 0.00000 0.00000 78 4XZ 0.00001 0.00008 0.00000 0.00000 0.00000 79 4YZ -0.00002 0.00012 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00265 62 4XY 0.00000 0.00122 63 4XZ 0.00000 0.00000 0.00144 64 4YZ 0.00000 0.00000 0.00000 0.00080 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08619 66 2S 0.00000 0.00000 0.00000 0.00000 -0.05212 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 0.00001 -0.00004 -0.04001 71 3PX -0.00007 0.00005 -0.00003 0.00012 0.00000 72 3PY -0.00013 0.00002 -0.00001 0.00000 0.00000 73 3PZ 0.00001 0.00016 -0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00044 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00060 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 77 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.55560 67 2PX 0.00000 0.83967 68 2PY 0.00000 0.00000 0.68560 69 2PZ 0.00000 0.00000 0.00000 0.86048 70 3S 0.44154 0.00000 0.00000 0.00000 0.65783 71 3PX 0.00000 0.29966 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.23524 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.30842 0.00000 74 4XX 0.00265 0.00000 0.00000 0.00000 0.00146 75 4YY 0.00914 0.00000 0.00000 0.00000 0.00991 76 4ZZ 0.00237 0.00000 0.00000 0.00000 0.00037 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.42960 72 3PY 0.00000 0.32801 73 3PZ 0.00000 0.00000 0.44389 74 4XX 0.00000 0.00000 0.00000 0.00064 75 4YY 0.00000 0.00000 0.00000 0.00017 0.00421 76 4ZZ 0.00000 0.00000 0.00000 0.00022 0.00019 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 4ZZ 0.00081 77 4XY 0.00000 0.00149 78 4XZ 0.00000 0.00000 0.00005 79 4YZ 0.00000 0.00000 0.00000 0.00144 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.98996 3 2PX 1.98647 4 2PY 1.98696 5 2PZ 1.98948 6 3S 1.57150 7 3PX 0.59572 8 3PY 0.68683 9 3PZ 0.91849 10 4S 0.32103 11 4PX 0.11851 12 4PY 0.04323 13 4PZ 0.17771 14 5XX 0.03703 15 5YY 0.06618 16 5ZZ 0.01980 17 5XY 0.05329 18 5XZ 0.07294 19 5YZ 0.04673 20 2 F 1S 1.99317 21 2S 0.95336 22 2PX 1.14840 23 2PY 0.96319 24 2PZ 1.17399 25 3S 0.96950 26 3PX 0.75532 27 3PY 0.60235 28 3PZ 0.76311 29 4XX 0.00758 30 4YY 0.03726 31 4ZZ 0.00699 32 4XY 0.00321 33 4XZ 0.00029 34 4YZ 0.00338 35 3 F 1S 1.99317 36 2S 0.96860 37 2PX 1.01374 38 2PY 1.20505 39 2PZ 1.06523 40 3S 0.94184 41 3PX 0.62041 42 3PY 0.73780 43 3PZ 0.65995 44 4XX 0.03044 45 4YY 0.00900 46 4ZZ 0.02266 47 4XY 0.00279 48 4XZ 0.00613 49 4YZ 0.00181 50 4 F 1S 1.99317 51 2S 0.96860 52 2PX 1.01374 53 2PY 1.20505 54 2PZ 1.06523 55 3S 0.94184 56 3PX 0.62041 57 3PY 0.73780 58 3PZ 0.65995 59 4XX 0.03044 60 4YY 0.00900 61 4ZZ 0.02266 62 4XY 0.00279 63 4XZ 0.00613 64 4YZ 0.00181 65 5 F 1S 1.99317 66 2S 0.95336 67 2PX 1.14840 68 2PY 0.96319 69 2PZ 1.17399 70 3S 0.96950 71 3PX 0.75532 72 3PY 0.60235 73 3PZ 0.76311 74 4XX 0.00758 75 4YY 0.03726 76 4ZZ 0.00699 77 4XY 0.00321 78 4XZ 0.00029 79 4YZ 0.00338 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120538 0.097612 0.182394 0.182394 0.097612 2 F 0.097612 9.331032 -0.024354 -0.024354 0.001155 3 F 0.182394 -0.024354 9.156255 -0.011306 -0.024354 4 F 0.182394 -0.024354 -0.011306 9.156255 -0.024354 5 F 0.097612 0.001155 -0.024354 -0.024354 9.331032 Mulliken charges: 1 1 S 1.319450 2 F -0.381090 3 F -0.278635 4 F -0.278635 5 F -0.381090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319450 2 F -0.381090 3 F -0.278635 4 F -0.278635 5 F -0.381090 APT charges: 1 1 S 2.215716 2 F -0.629690 3 F -0.478168 4 F -0.478168 5 F -0.629690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.215716 2 F -0.629690 3 F -0.478168 4 F -0.478168 5 F -0.629690 Electronic spatial extent (au): = 386.9671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8894 Tot= 0.8894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7863 YY= -36.2471 ZZ= -30.0537 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5761 YY= -3.8848 ZZ= 2.3087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0870 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0132 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.3444 YYYY= -194.3940 ZZZZ= -57.3706 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0096 XXZZ= -26.2636 YYZZ= -40.3554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928909669703D+02 E-N=-2.482307309943D+03 KE= 7.933124073441D+02 Symmetry A1 KE= 5.090211585237D+02 Symmetry A2 KE= 1.280168235778D+01 Symmetry B1 KE= 1.359800850870D+02 Symmetry B2 KE= 1.355094813756D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.193554 120.983401 2 (A1)--O -24.773845 37.079453 3 (B1)--O -24.773845 37.082618 4 (A1)--O -24.702280 37.083730 5 (B2)--O -24.702279 37.079115 6 (A1)--O -8.213806 18.536918 7 (B1)--O -6.179430 17.518779 8 (B2)--O -6.178033 17.518002 9 (A1)--O -6.171781 17.533423 10 (A1)--O -1.322025 3.340161 11 (B1)--O -1.260176 3.824834 12 (B2)--O -1.194692 3.712317 13 (A1)--O -1.179844 3.941984 14 (A1)--O -0.789584 3.585954 15 (B1)--O -0.615781 3.063572 16 (B2)--O -0.594330 2.951936 17 (A1)--O -0.579342 2.649052 18 (A2)--O -0.508220 2.924377 19 (A1)--O -0.491026 3.199553 20 (B2)--O -0.475947 3.097023 21 (B1)--O -0.473347 3.271667 22 (A1)--O -0.425837 3.182410 23 (B1)--O -0.417226 3.228573 24 (B2)--O -0.405841 3.396348 25 (A2)--O -0.397787 3.476464 26 (A1)--O -0.342849 3.394539 27 (B1)--V -0.079520 3.049247 28 (A1)--V -0.007682 4.485199 29 (B2)--V 0.058968 4.003398 30 (A1)--V 0.253540 1.928209 31 (B1)--V 0.299459 2.386210 32 (B2)--V 0.302656 2.034796 33 (A1)--V 0.305906 1.754143 34 (A2)--V 0.541749 2.837416 35 (B2)--V 0.569084 2.841497 36 (A1)--V 0.578176 2.824810 37 (B1)--V 0.808330 3.024403 38 (A1)--V 0.843417 3.161733 39 (A1)--V 1.079626 3.653362 40 (A2)--V 1.094572 4.162584 41 (B1)--V 1.105451 3.899927 42 (B2)--V 1.124484 4.177918 43 (A1)--V 1.127028 4.036007 44 (A1)--V 1.180005 4.310080 45 (B1)--V 1.187369 4.257524 46 (B2)--V 1.197542 3.960459 47 (A1)--V 1.292228 4.384795 48 (B1)--V 1.304775 4.262449 49 (A2)--V 1.343914 4.424615 50 (B2)--V 1.419102 4.234788 51 (B1)--V 1.448442 3.488784 52 (A1)--V 1.456301 3.181133 53 (A1)--V 1.729973 2.899381 54 (A2)--V 1.733160 2.782854 55 (B2)--V 1.737243 2.771085 56 (B1)--V 1.741349 2.925426 57 (B2)--V 1.766179 3.258921 58 (A2)--V 1.797952 2.847993 59 (B1)--V 1.803867 3.097338 60 (A1)--V 1.830200 2.846712 61 (B1)--V 1.845594 2.907607 62 (B2)--V 1.853100 2.877554 63 (A1)--V 1.964474 3.496079 64 (A1)--V 1.971415 3.375938 65 (B2)--V 1.985848 3.471207 66 (A2)--V 1.990203 3.213104 67 (B1)--V 1.996346 3.403548 68 (A2)--V 2.037303 3.471500 69 (B2)--V 2.043434 3.713646 70 (A1)--V 2.148306 3.722890 71 (B2)--V 2.380458 5.443626 72 (A1)--V 2.424899 6.441490 73 (B1)--V 2.727385 5.656915 74 (A1)--V 2.803242 5.538150 75 (A1)--V 3.774144 10.835646 76 (B1)--V 3.891111 11.143587 77 (A1)--V 4.084288 12.005692 78 (B2)--V 4.378529 12.543132 79 (A1)--V 4.900477 13.974799 Total kinetic energy from orbitals= 7.933124073441D+02 Exact polarizability: 22.025 0.000 27.629 0.000 0.000 17.258 Approx polarizability: 36.439 0.000 45.928 0.000 0.000 24.834 ******************************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 Analyzing the SCF density Job title: sf4 optimisation Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.79645 2 S 1 S Cor( 2S) 1.99997 -10.53727 3 S 1 S Val( 3S) 1.69041 -0.73057 4 S 1 S Ryd( 4S) 0.02233 0.44105 5 S 1 S Ryd( 5S) 0.00002 3.87405 6 S 1 px Cor( 2p) 1.99998 -6.17490 7 S 1 px Val( 3p) 0.54331 -0.24880 8 S 1 px Ryd( 4p) 0.01206 0.32356 9 S 1 py Cor( 2p) 1.99998 -6.17334 10 S 1 py Val( 3p) 0.60132 -0.20051 11 S 1 py Ryd( 4p) 0.00777 0.38928 12 S 1 pz Cor( 2p) 1.99998 -6.16896 13 S 1 pz Val( 3p) 1.03515 -0.28524 14 S 1 pz Ryd( 4p) 0.00795 0.33419 15 S 1 dxy Ryd( 3d) 0.01747 0.64401 16 S 1 dxz Ryd( 3d) 0.01512 0.85392 17 S 1 dyz Ryd( 3d) 0.01581 0.65325 18 S 1 dx2y2 Ryd( 3d) 0.02992 0.83659 19 S 1 dz2 Ryd( 3d) 0.01811 0.68794 20 F 2 S Cor( 1S) 1.99998 -24.53129 21 F 2 S Val( 2S) 1.94381 -1.27410 22 F 2 S Ryd( 3S) 0.00100 1.80919 23 F 2 S Ryd( 4S) 0.00005 3.88571 24 F 2 px Val( 2p) 1.93138 -0.41152 25 F 2 px Ryd( 3p) 0.00018 1.26874 26 F 2 py Val( 2p) 1.68991 -0.43255 27 F 2 py Ryd( 3p) 0.00026 1.64644 28 F 2 pz Val( 2p) 1.96486 -0.41242 29 F 2 pz Ryd( 3p) 0.00015 1.28433 30 F 2 dxy Ryd( 3d) 0.00160 1.89591 31 F 2 dxz Ryd( 3d) 0.00005 1.86143 32 F 2 dyz Ryd( 3d) 0.00158 1.89452 33 F 2 dx2y2 Ryd( 3d) 0.00158 2.15009 34 F 2 dz2 Ryd( 3d) 0.00056 1.94076 35 F 3 S Cor( 1S) 1.99998 -24.58807 36 F 3 S Val( 2S) 1.92906 -1.34419 37 F 3 S Ryd( 3S) 0.00112 1.79494 38 F 3 S Ryd( 4S) 0.00026 3.08645 39 F 3 px Val( 2p) 1.74445 -0.48952 40 F 3 px Ryd( 3p) 0.00015 2.01362 41 F 3 py Val( 2p) 1.96637 -0.47202 42 F 3 py Ryd( 3p) 0.00050 1.28117 43 F 3 pz Val( 2p) 1.80515 -0.48469 44 F 3 pz Ryd( 3p) 0.00028 1.49739 45 F 3 dxy Ryd( 3d) 0.00131 1.83986 46 F 3 dxz Ryd( 3d) 0.00208 2.19435 47 F 3 dyz Ryd( 3d) 0.00087 1.81463 48 F 3 dx2y2 Ryd( 3d) 0.00146 1.97081 49 F 3 dz2 Ryd( 3d) 0.00167 1.85549 50 F 4 S Cor( 1S) 1.99998 -24.58807 51 F 4 S Val( 2S) 1.92906 -1.34419 52 F 4 S Ryd( 3S) 0.00112 1.79494 53 F 4 S Ryd( 4S) 0.00026 3.08645 54 F 4 px Val( 2p) 1.74445 -0.48952 55 F 4 px Ryd( 3p) 0.00015 2.01362 56 F 4 py Val( 2p) 1.96637 -0.47202 57 F 4 py Ryd( 3p) 0.00050 1.28117 58 F 4 pz Val( 2p) 1.80515 -0.48469 59 F 4 pz Ryd( 3p) 0.00028 1.49739 60 F 4 dxy Ryd( 3d) 0.00131 1.83986 61 F 4 dxz Ryd( 3d) 0.00208 2.19435 62 F 4 dyz Ryd( 3d) 0.00087 1.81463 63 F 4 dx2y2 Ryd( 3d) 0.00146 1.97081 64 F 4 dz2 Ryd( 3d) 0.00167 1.85549 65 F 5 S Cor( 1S) 1.99998 -24.53129 66 F 5 S Val( 2S) 1.94381 -1.27410 67 F 5 S Ryd( 3S) 0.00100 1.80919 68 F 5 S Ryd( 4S) 0.00005 3.88571 69 F 5 px Val( 2p) 1.93138 -0.41152 70 F 5 px Ryd( 3p) 0.00018 1.26874 71 F 5 py Val( 2p) 1.68991 -0.43255 72 F 5 py Ryd( 3p) 0.00026 1.64644 73 F 5 pz Val( 2p) 1.96486 -0.41242 74 F 5 pz Ryd( 3p) 0.00015 1.28433 75 F 5 dxy Ryd( 3d) 0.00160 1.89591 76 F 5 dxz Ryd( 3d) 0.00005 1.86143 77 F 5 dyz Ryd( 3d) 0.00158 1.89452 78 F 5 dx2y2 Ryd( 3d) 0.00158 2.15009 79 F 5 dz2 Ryd( 3d) 0.00056 1.94076 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.98334 9.99991 3.87019 0.14656 14.01666 F 2 -0.53695 1.99998 7.52996 0.00701 9.53695 F 3 -0.45472 1.99998 7.44503 0.00971 9.45472 F 4 -0.45472 1.99998 7.44503 0.00971 9.45472 F 5 -0.53695 1.99998 7.52996 0.00701 9.53695 ======================================================================= * Total * 0.00000 17.99983 33.82016 0.18001 52.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82016 ( 99.4711% of 34) Natural Minimal Basis 51.81999 ( 99.6538% of 52) Natural Rydberg Basis 0.18001 ( 0.3462% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03) F 2 [core]2S( 1.94)2p( 5.59)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.94)2p( 5.59)3d( 0.01) 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 51.32193 0.67807 9 4 0 13 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99983 ( 99.999% of 18) Valence Lewis 33.32210 ( 98.006% of 34) ================== ============================ Total Lewis 51.32193 ( 98.696% of 52) ----------------------------------------------------- Valence non-Lewis 0.57698 ( 1.110% of 52) Rydberg non-Lewis 0.10109 ( 0.194% of 52) ================== ============================ Total non-Lewis 0.67807 ( 1.304% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91609) BD ( 1) S 1 - F 2 ( 15.50%) 0.3937* S 1 s( 7.07%)p 8.44( 59.66%)d 4.71( 33.28%) 0.0000 0.0000 -0.1871 0.1888 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0519 0.0000 0.2671 0.1619 0.0000 0.0000 0.0314 0.5156 0.2567 ( 84.50%) 0.9193* F 2 s( 14.65%)p 5.82( 85.23%)d 0.01( 0.12%) 0.0000 -0.3826 -0.0110 0.0035 0.0000 0.0000 0.9231 -0.0023 -0.0111 -0.0008 0.0000 0.0000 0.0000 0.0298 0.0177 2. (1.95069) BD ( 1) S 1 - F 3 ( 22.17%) 0.4709* S 1 s( 8.54%)p 9.33( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 -0.2919 0.0131 0.0008 0.0000 -0.6943 0.0656 0.0000 0.0000 0.0000 0.0000 0.5470 -0.1032 0.0000 0.1165 0.0000 -0.2933 -0.1370 ( 77.83%) 0.8822* F 3 s( 15.31%)p 5.52( 84.51%)d 0.01( 0.18%) 0.0000 -0.3913 -0.0033 0.0002 0.7071 -0.0018 0.0000 0.0000 -0.5874 0.0029 0.0000 0.0350 0.0000 -0.0233 -0.0033 3. (1.95069) BD ( 1) S 1 - F 4 ( 22.17%) 0.4709* S 1 s( 8.54%)p 9.33( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 0.2919 -0.0131 -0.0008 0.0000 -0.6943 0.0656 0.0000 0.0000 0.0000 0.0000 -0.5470 0.1032 0.0000 0.1165 0.0000 0.2933 0.1370 ( 77.83%) 0.8822* F 4 s( 15.31%)p 5.52( 84.51%)d 0.01( 0.18%) 0.0000 0.3913 0.0033 -0.0002 0.7071 -0.0018 0.0000 0.0000 0.5874 -0.0029 0.0000 0.0350 0.0000 0.0233 0.0033 4. (1.91609) BD ( 1) S 1 - F 5 ( 15.50%) 0.3937* S 1 s( 7.07%)p 8.44( 59.66%)d 4.71( 33.28%) 0.0000 0.0000 0.1871 -0.1888 0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0519 0.0000 -0.2671 -0.1619 0.0000 0.0000 0.0314 -0.5156 -0.2567 ( 84.50%) 0.9193* F 5 s( 14.65%)p 5.82( 85.23%)d 0.01( 0.12%) 0.0000 0.3826 0.0110 -0.0035 0.0000 0.0000 0.9231 -0.0023 0.0111 0.0008 0.0000 0.0000 0.0000 -0.0298 -0.0177 5. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99826) LP ( 1) S 1 s( 75.63%)p 0.32( 24.25%)d 0.00( 0.12%) 0.0000 0.0000 0.8692 0.0279 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4910 0.0383 0.0000 0.0000 0.0000 0.0311 0.0155 15. (1.99784) LP ( 1) F 2 s( 81.18%)p 0.23( 18.82%)d 0.00( 0.00%) 0.0000 0.9010 -0.0031 0.0010 0.0000 0.0000 0.3706 -0.0049 -0.2254 -0.0002 0.0000 0.0000 0.0061 0.0026 0.0008 16. (1.96472) LP ( 2) F 2 s( 4.17%)p22.96( 95.76%)d 0.02( 0.07%) -0.0001 0.2042 -0.0032 0.0002 0.0000 0.0000 0.0963 0.0002 0.9738 0.0022 0.0000 0.0000 -0.0267 0.0017 0.0024 17. (1.93295) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0284 0.0025 0.0000 0.0000 0.0000 18. (1.99766) LP ( 1) F 3 s( 84.36%)p 0.19( 15.64%)d 0.00( 0.00%) 0.0000 0.9185 -0.0016 -0.0004 0.2615 0.0001 0.0000 0.0000 -0.2966 0.0007 0.0000 0.0051 0.0000 -0.0013 -0.0019 19. (1.96840) LP ( 2) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 -0.0249 0.0000 0.0203 0.0000 0.0000 20. (1.93357) LP ( 3) F 3 s( 0.32%)p99.99( 99.57%)d 0.35( 0.11%) -0.0001 0.0562 -0.0067 -0.0006 0.6558 0.0024 0.0000 0.0000 0.7521 0.0016 0.0000 -0.0068 0.0000 -0.0166 0.0284 21. (1.99766) LP ( 1) F 4 s( 84.36%)p 0.19( 15.64%)d 0.00( 0.00%) 0.0000 0.9185 -0.0016 -0.0004 -0.2615 -0.0001 0.0000 0.0000 -0.2966 0.0007 0.0000 -0.0051 0.0000 -0.0013 -0.0019 22. (1.96840) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 0.0249 0.0000 0.0203 0.0000 0.0000 23. (1.93357) LP ( 3) F 4 s( 0.32%)p99.99( 99.57%)d 0.35( 0.11%) -0.0001 0.0562 -0.0067 -0.0006 -0.6558 -0.0024 0.0000 0.0000 0.7521 0.0016 0.0000 0.0068 0.0000 -0.0166 0.0284 24. (1.99784) LP ( 1) F 5 s( 81.18%)p 0.23( 18.82%)d 0.00( 0.00%) 0.0000 0.9010 -0.0031 0.0010 0.0000 0.0000 -0.3706 0.0049 -0.2254 -0.0002 0.0000 0.0000 -0.0061 0.0026 0.0008 25. (1.96472) LP ( 2) F 5 s( 4.17%)p22.96( 95.76%)d 0.02( 0.07%) -0.0001 0.2042 -0.0032 0.0002 0.0000 0.0000 -0.0963 -0.0002 0.9738 0.0022 0.0000 0.0000 0.0267 0.0017 0.0024 26. (1.93295) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 0.0000 0.0000 0.0284 0.0025 0.0000 0.0000 0.0000 27. (0.02978) RY*( 1) S 1 s( 0.00%)p 1.00( 52.14%)d 0.92( 47.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1821 0.6987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6918 0.0000 0.0000 0.0000 28. (0.01797) RY*( 2) S 1 s( 20.98%)p 0.20( 4.13%)d 3.57( 74.89%) 0.0000 0.0000 0.0359 0.4566 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0710 -0.1904 0.0000 0.0000 0.0000 -0.4312 0.7503 29. (0.01747) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.01545) RY*( 4) S 1 s( 0.00%)p 1.00( 8.34%)d10.99( 91.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0634 0.2817 0.0000 0.0000 0.0000 0.0000 0.0000 0.9574 0.0000 0.0000 31. (0.00556) RY*( 5) S 1 s( 0.00%)p 1.00( 91.86%)d 0.09( 8.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0578 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2854 0.0000 0.0000 32. (0.00487) RY*( 6) S 1 s( 34.81%)p 1.26( 43.75%)d 0.62( 21.43%) 0.0000 0.0000 0.0518 0.5865 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0769 -0.6570 0.0000 0.0000 0.0000 0.2457 -0.3924 33. (0.00139) RY*( 7) S 1 s( 0.00%)p 1.00( 50.58%)d 0.98( 49.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.7093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7030 0.0000 0.0000 0.0000 34. (0.00025) RY*( 8) S 1 s( 39.47%)p 1.14( 45.14%)d 0.39( 15.39%) 0.0000 0.0000 0.0110 0.5951 0.2012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0812 0.6670 0.0000 0.0000 0.0000 -0.2173 -0.3265 35. (0.00001) RY*( 9) S 1 s( 97.90%)p 0.01( 1.25%)d 0.01( 0.85%) 36. (0.00103) RY*( 1) F 2 s( 73.52%)p 0.23( 16.79%)d 0.13( 9.68%) 0.0000 -0.0001 0.8538 0.0794 0.0000 0.0000 0.0018 -0.3861 0.0083 0.1369 0.0000 0.0000 0.2327 0.2017 0.0448 37. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 78.30%)d 0.28( 21.70%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8848 0.0000 0.0000 0.0000 0.0000 -0.3350 -0.3237 0.0000 0.0000 0.0000 38. (0.00021) RY*( 3) F 2 s( 8.52%)p 6.07( 51.70%)d 4.67( 39.78%) 0.0000 -0.0064 -0.0617 0.2853 0.0000 0.0000 0.0132 -0.3507 -0.0114 0.6274 0.0000 0.0000 -0.4066 -0.4316 -0.2149 39. (0.00008) RY*( 4) F 2 s( 27.69%)p 1.25( 34.58%)d 1.36( 37.73%) 40. (0.00006) RY*( 5) F 2 s( 13.16%)p 5.29( 69.65%)d 1.31( 17.19%) 41. (0.00003) RY*( 6) F 2 s( 1.83%)p 0.93( 1.71%)d52.78( 96.47%) 42. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 9.09%)d10.00( 90.91%) 43. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 44. (0.00000) RY*( 9) F 2 s( 70.28%)p 0.36( 25.13%)d 0.07( 4.59%) 45. (0.00000) RY*(10) F 2 s( 4.98%)p 0.13( 0.64%)d18.93( 94.37%) 46. (0.00103) RY*( 1) F 3 s( 93.82%)p 0.03( 2.55%)d 0.04( 3.63%) 0.0000 0.0008 0.9664 -0.0661 0.0036 -0.0519 0.0000 0.0000 -0.0001 -0.1510 0.0000 0.0615 0.0000 0.0149 0.1796 47. (0.00058) RY*( 2) F 3 s( 0.00%)p 1.00( 85.76%)d 0.17( 14.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9260 0.0000 0.0000 -0.3368 0.0000 0.1703 0.0000 0.0000 48. (0.00051) RY*( 3) F 3 s( 50.79%)p 0.95( 48.37%)d 0.02( 0.84%) 0.0000 0.0000 0.1545 0.6957 0.0021 -0.1885 0.0000 0.0000 0.0005 0.6694 0.0000 -0.0802 0.0000 0.0185 -0.0409 49. (0.00021) RY*( 4) F 3 s( 1.75%)p35.39( 61.91%)d20.77( 36.34%) 0.0000 -0.0027 -0.0814 0.1042 0.0163 -0.7255 0.0000 0.0000 0.0047 -0.3040 0.0000 0.0870 0.0000 0.5926 -0.0684 50. (0.00006) RY*( 5) F 3 s( 5.45%)p 0.97( 5.31%)d16.38( 89.24%) 51. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 52. (0.00003) RY*( 7) F 3 s( 0.00%)p 1.00( 13.60%)d 6.35( 86.40%) 53. (0.00002) RY*( 8) F 3 s( 0.84%)p42.50( 35.83%)d75.10( 63.32%) 54. (0.00000) RY*( 9) F 3 s( 46.00%)p 0.98( 45.06%)d 0.19( 8.93%) 55. (0.00001) RY*(10) F 3 s( 1.35%)p 0.92( 1.25%)d71.88( 97.40%) 56. (0.00103) RY*( 1) F 4 s( 93.82%)p 0.03( 2.55%)d 0.04( 3.63%) 0.0000 0.0008 0.9664 -0.0661 -0.0036 0.0519 0.0000 0.0000 -0.0001 -0.1510 0.0000 -0.0615 0.0000 0.0149 0.1796 57. (0.00058) RY*( 2) F 4 s( 0.00%)p 1.00( 85.76%)d 0.17( 14.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9260 0.0000 0.0000 0.3368 0.0000 0.1703 0.0000 0.0000 58. (0.00051) RY*( 3) F 4 s( 50.79%)p 0.95( 48.37%)d 0.02( 0.84%) 0.0000 0.0000 0.1545 0.6957 -0.0021 0.1885 0.0000 0.0000 0.0005 0.6694 0.0000 0.0802 0.0000 0.0185 -0.0409 59. (0.00021) RY*( 4) F 4 s( 1.75%)p35.39( 61.91%)d20.77( 36.34%) 0.0000 -0.0027 -0.0814 0.1042 -0.0163 0.7255 0.0000 0.0000 0.0047 -0.3040 0.0000 -0.0870 0.0000 0.5926 -0.0684 60. (0.00006) RY*( 5) F 4 s( 5.45%)p 0.97( 5.31%)d16.38( 89.24%) 61. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 62. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 13.60%)d 6.35( 86.40%) 63. (0.00002) RY*( 8) F 4 s( 0.84%)p42.50( 35.83%)d75.10( 63.32%) 64. (0.00000) RY*( 9) F 4 s( 46.00%)p 0.98( 45.06%)d 0.19( 8.93%) 65. (0.00001) RY*(10) F 4 s( 1.35%)p 0.92( 1.25%)d71.88( 97.40%) 66. (0.00103) RY*( 1) F 5 s( 73.52%)p 0.23( 16.79%)d 0.13( 9.68%) 0.0000 -0.0001 0.8538 0.0794 0.0000 0.0000 -0.0018 0.3861 0.0083 0.1369 0.0000 0.0000 -0.2327 0.2017 0.0448 67. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 78.30%)d 0.28( 21.70%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8848 0.0000 0.0000 0.0000 0.0000 0.3350 -0.3237 0.0000 0.0000 0.0000 68. (0.00021) RY*( 3) F 5 s( 8.52%)p 6.07( 51.70%)d 4.67( 39.78%) 0.0000 -0.0064 -0.0617 0.2853 0.0000 0.0000 -0.0132 0.3507 -0.0114 0.6274 0.0000 0.0000 0.4066 -0.4316 -0.2149 69. (0.00008) RY*( 4) F 5 s( 27.69%)p 1.25( 34.58%)d 1.36( 37.73%) 70. (0.00006) RY*( 5) F 5 s( 13.16%)p 5.29( 69.65%)d 1.31( 17.19%) 71. (0.00003) RY*( 6) F 5 s( 1.83%)p 0.93( 1.71%)d52.78( 96.47%) 72. (0.00001) RY*( 7) F 5 s( 0.00%)p 1.00( 9.09%)d10.00( 90.91%) 73. (0.00002) RY*( 8) F 5 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 74. (0.00000) RY*( 9) F 5 s( 70.28%)p 0.36( 25.13%)d 0.07( 4.59%) 75. (0.00000) RY*(10) F 5 s( 4.98%)p 0.13( 0.64%)d18.93( 94.37%) 76. (0.13305) BD*( 1) S 1 - F 2 ( 84.50%) 0.9193* S 1 s( 7.07%)p 8.44( 59.66%)d 4.71( 33.28%) 0.0000 0.0000 -0.1871 0.1888 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0519 0.0000 0.2671 0.1619 0.0000 0.0000 0.0314 0.5156 0.2567 ( 15.50%) -0.3937* F 2 s( 14.65%)p 5.82( 85.23%)d 0.01( 0.12%) 0.0000 -0.3826 -0.0110 0.0035 0.0000 0.0000 0.9231 -0.0023 -0.0111 -0.0008 0.0000 0.0000 0.0000 0.0298 0.0177 77. (0.15544) BD*( 1) S 1 - F 3 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.33( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 -0.2919 0.0131 0.0008 0.0000 -0.6943 0.0656 0.0000 0.0000 0.0000 0.0000 0.5470 -0.1032 0.0000 0.1165 0.0000 -0.2933 -0.1370 ( 22.17%) -0.4709* F 3 s( 15.31%)p 5.52( 84.51%)d 0.01( 0.18%) 0.0000 -0.3913 -0.0033 0.0002 0.7071 -0.0018 0.0000 0.0000 -0.5874 0.0029 0.0000 0.0350 0.0000 -0.0233 -0.0033 78. (0.15544) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.33( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 0.2919 -0.0131 -0.0008 0.0000 -0.6943 0.0656 0.0000 0.0000 0.0000 0.0000 -0.5470 0.1032 0.0000 0.1165 0.0000 0.2933 0.1370 ( 22.17%) -0.4709* F 4 s( 15.31%)p 5.52( 84.51%)d 0.01( 0.18%) 0.0000 0.3913 0.0033 -0.0002 0.7071 -0.0018 0.0000 0.0000 0.5874 -0.0029 0.0000 0.0350 0.0000 0.0233 0.0033 79. (0.13305) BD*( 1) S 1 - F 5 ( 84.50%) 0.9193* S 1 s( 7.07%)p 8.44( 59.66%)d 4.71( 33.28%) 0.0000 0.0000 0.1871 -0.1888 0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0519 0.0000 -0.2671 -0.1619 0.0000 0.0000 0.0314 -0.5156 -0.2567 ( 15.50%) -0.3937* F 5 s( 14.65%)p 5.82( 85.23%)d 0.01( 0.12%) 0.0000 0.3826 0.0110 -0.0035 0.0000 0.0000 0.9231 -0.0023 0.0111 0.0008 0.0000 0.0000 0.0000 -0.0298 -0.0177 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) S 1 - F 2 94.3 90.0 56.7 270.0 150.9 89.3 270.0 3.5 2. BD ( 1) S 1 - F 3 129.0 0.0 125.2 0.0 3.8 -- -- -- 3. BD ( 1) S 1 - F 4 129.0 180.0 125.2 180.0 3.8 -- -- -- 4. BD ( 1) S 1 - F 5 94.3 270.0 56.7 90.0 150.9 89.3 90.0 3.5 16. LP ( 2) F 2 -- -- 5.6 90.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 41.1 0.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 41.1 180.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 5.6 270.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 0.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 94.3 90.0 56.7 270.0 150.9 89.3 270.0 3.5 77. BD*( 1) S 1 - F 3 129.0 0.0 125.2 0.0 3.8 -- -- -- 78. BD*( 1) S 1 - F 4 129.0 180.0 125.2 180.0 3.8 -- -- -- 79. BD*( 1) S 1 - F 5 94.3 270.0 56.7 90.0 150.9 89.3 90.0 3.5 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) S 1 - F 2 / 34. RY*( 8) S 1 0.81 1.25 0.029 1. BD ( 1) S 1 - F 2 / 46. RY*( 1) F 3 0.78 2.52 0.041 1. BD ( 1) S 1 - F 2 / 56. RY*( 1) F 4 0.78 2.52 0.041 1. BD ( 1) S 1 - F 2 / 76. BD*( 1) S 1 - F 2 2.53 0.96 0.045 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 18.25 0.77 0.108 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 48.21 0.96 0.194 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.70 1.41 0.028 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 24.81 1.13 0.152 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 24.81 1.13 0.152 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.70 1.41 0.028 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 24.81 1.13 0.152 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 24.81 1.13 0.152 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.81 1.25 0.029 4. BD ( 1) S 1 - F 5 / 46. RY*( 1) F 3 0.78 2.52 0.041 4. BD ( 1) S 1 - F 5 / 56. RY*( 1) F 4 0.78 2.52 0.041 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 48.21 0.96 0.194 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 2.53 0.96 0.045 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 1.90 24.80 0.201 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.52 24.86 0.105 11. CR ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.52 24.86 0.105 12. CR ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.52 24.86 0.105 12. CR ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.52 24.86 0.105 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 1.90 24.80 0.201 14. LP ( 1) S 1 / 36. RY*( 1) F 2 0.60 2.55 0.035 14. LP ( 1) S 1 / 66. RY*( 1) F 5 0.60 2.55 0.035 14. LP ( 1) S 1 / 77. BD*( 1) S 1 - F 3 0.91 0.76 0.024 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.91 0.76 0.024 15. LP ( 1) F 2 / 31. RY*( 5) S 1 1.54 1.54 0.043 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 0.73 1.18 0.027 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 5.41 1.36 0.079 16. LP ( 2) F 2 / 30. RY*( 4) S 1 3.85 1.05 0.057 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 1.46 0.53 0.026 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 3.00 0.72 0.042 17. LP ( 3) F 2 / 29. RY*( 3) S 1 3.47 1.06 0.055 17. LP ( 3) F 2 / 77. BD*( 1) S 1 - F 3 4.25 0.49 0.042 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 4.25 0.49 0.042 18. LP ( 1) F 3 / 32. RY*( 6) S 1 1.10 1.70 0.039 18. LP ( 1) F 3 / 33. RY*( 7) S 1 0.53 1.86 0.028 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 19. LP ( 2) F 3 / 29. RY*( 3) S 1 2.48 1.12 0.047 19. LP ( 2) F 3 / 30. RY*( 4) S 1 1.01 1.07 0.029 19. LP ( 2) F 3 / 31. RY*( 5) S 1 0.56 0.91 0.020 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 3.81 0.74 0.049 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 3.81 0.74 0.049 20. LP ( 3) F 3 / 27. RY*( 1) S 1 0.84 0.92 0.025 20. LP ( 3) F 3 / 28. RY*( 2) S 1 4.08 1.05 0.059 20. LP ( 3) F 3 / 32. RY*( 6) S 1 0.65 0.99 0.023 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 10.54 0.56 0.070 21. LP ( 1) F 4 / 32. RY*( 6) S 1 1.10 1.70 0.039 21. LP ( 1) F 4 / 33. RY*( 7) S 1 0.53 1.86 0.028 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 21. LP ( 1) F 4 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.48 1.12 0.047 22. LP ( 2) F 4 / 30. RY*( 4) S 1 1.01 1.07 0.029 22. LP ( 2) F 4 / 31. RY*( 5) S 1 0.56 0.91 0.020 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 3.81 0.74 0.049 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 3.81 0.74 0.049 23. LP ( 3) F 4 / 27. RY*( 1) S 1 0.84 0.92 0.025 23. LP ( 3) F 4 / 28. RY*( 2) S 1 4.08 1.05 0.059 23. LP ( 3) F 4 / 32. RY*( 6) S 1 0.65 0.99 0.023 23. LP ( 3) F 4 / 77. BD*( 1) S 1 - F 3 10.54 0.56 0.070 24. LP ( 1) F 5 / 31. RY*( 5) S 1 1.54 1.54 0.043 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 5.41 1.36 0.079 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.73 1.18 0.027 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 25. LP ( 2) F 5 / 30. RY*( 4) S 1 3.85 1.05 0.057 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 3.00 0.72 0.042 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 1.46 0.53 0.026 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 26. LP ( 3) F 5 / 29. RY*( 3) S 1 3.47 1.06 0.055 26. LP ( 3) F 5 / 77. BD*( 1) S 1 - F 3 4.25 0.49 0.042 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 4.25 0.49 0.042 76. BD*( 1) S 1 - F 2 / 32. RY*( 6) S 1 0.72 0.24 0.045 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 5.34 0.29 0.135 77. BD*( 1) S 1 - F 3 / 27. RY*( 1) S 1 8.77 0.36 0.165 77. BD*( 1) S 1 - F 3 / 28. RY*( 2) S 1 0.76 0.50 0.059 77. BD*( 1) S 1 - F 3 / 33. RY*( 7) S 1 1.25 0.59 0.087 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.79 0.47 0.062 77. BD*( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 23.19 0.19 0.155 77. BD*( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 23.19 0.19 0.155 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.77 0.36 0.165 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 0.76 0.50 0.059 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.25 0.59 0.087 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.79 0.47 0.062 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 23.19 0.19 0.155 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 23.19 0.19 0.155 79. BD*( 1) S 1 - F 5 / 32. RY*( 6) S 1 0.72 0.24 0.045 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 5.34 0.29 0.135 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.91609 -0.69269 79(g),77(g),78(g),76(g) 34(g),46(v),56(v) 2. BD ( 1) S 1 - F 3 1.95069 -0.85822 76(g),79(g),34(g) 3. BD ( 1) S 1 - F 4 1.95069 -0.85822 76(g),79(g),34(g) 4. BD ( 1) S 1 - F 5 1.91609 -0.69269 76(g),77(g),78(g),79(g) 34(g),46(v),56(v) 5. CR ( 1) S 1 2.00000 -86.79645 6. CR ( 2) S 1 1.99997 -10.53725 7. CR ( 3) S 1 1.99998 -6.17490 8. CR ( 4) S 1 1.99998 -6.17334 9. CR ( 5) S 1 1.99998 -6.16896 10. CR ( 1) F 2 1.99998 -24.53144 79(v) 11. CR ( 1) F 3 1.99998 -24.58820 76(v),79(v) 12. CR ( 1) F 4 1.99998 -24.58820 76(v),79(v) 13. CR ( 1) F 5 1.99998 -24.53144 76(v) 14. LP ( 1) S 1 1.99826 -0.67763 77(g),78(g),36(v),66(v) 15. LP ( 1) F 2 1.99784 -1.09723 79(v),31(v),77(v),78(v) 16. LP ( 2) F 2 1.96472 -0.44837 30(v),79(v),77(v),78(v) 17. LP ( 3) F 2 1.93295 -0.41266 77(v),78(v),29(v) 18. LP ( 1) F 3 1.99766 -1.18743 76(v),79(v),32(v),33(v) 19. LP ( 2) F 3 1.96840 -0.47358 76(v),79(v),29(v),30(v) 31(v) 20. LP ( 3) F 3 1.93357 -0.47825 78(v),28(v),27(v),32(v) 21. LP ( 1) F 4 1.99766 -1.18743 76(v),79(v),32(v),33(v) 22. LP ( 2) F 4 1.96840 -0.47358 76(v),79(v),29(v),30(v) 31(v) 23. LP ( 3) F 4 1.93357 -0.47825 77(v),28(v),27(v),32(v) 24. LP ( 1) F 5 1.99784 -1.09723 76(v),31(v),77(v),78(v) 25. LP ( 2) F 5 1.96472 -0.44837 30(v),76(v),77(v),78(v) 26. LP ( 3) F 5 1.93295 -0.41266 77(v),78(v),29(v) 27. RY*( 1) S 1 0.02978 0.44277 28. RY*( 2) S 1 0.01797 0.57554 29. RY*( 3) S 1 0.01747 0.64401 30. RY*( 4) S 1 0.01545 0.59760 31. RY*( 5) S 1 0.00556 0.43999 32. RY*( 6) S 1 0.00487 0.50835 33. RY*( 7) S 1 0.00139 0.67420 34. RY*( 8) S 1 0.00025 0.55278 35. RY*( 9) S 1 0.00001 3.75685 36. RY*( 1) F 2 0.00103 1.87180 37. RY*( 2) F 2 0.00023 1.45817 38. RY*( 3) F 2 0.00021 1.90687 39. RY*( 4) F 2 0.00008 1.53592 40. RY*( 5) F 2 0.00006 1.72692 41. RY*( 6) F 2 0.00003 1.81365 42. RY*( 7) F 2 0.00001 1.80158 43. RY*( 8) F 2 0.00002 1.76748 44. RY*( 9) F 2 0.00000 3.82676 45. RY*( 10) F 2 0.00000 1.93201 46. RY*( 1) F 3 0.00103 1.83065 47. RY*( 2) F 3 0.00058 1.44035 48. RY*( 3) F 3 0.00051 2.03749 49. RY*( 4) F 3 0.00021 1.81690 50. RY*( 5) F 3 0.00006 2.05535 51. RY*( 6) F 3 0.00005 1.78043 52. RY*( 7) F 3 0.00003 1.71643 53. RY*( 8) F 3 0.00002 1.64376 54. RY*( 9) F 3 0.00000 2.92810 55. RY*( 10) F 3 0.00001 2.10521 56. RY*( 1) F 4 0.00103 1.83065 57. RY*( 2) F 4 0.00058 1.44035 58. RY*( 3) F 4 0.00051 2.03749 59. RY*( 4) F 4 0.00021 1.81690 60. RY*( 5) F 4 0.00006 2.05535 61. RY*( 6) F 4 0.00005 1.78043 62. RY*( 7) F 4 0.00003 1.71643 63. RY*( 8) F 4 0.00002 1.64376 64. RY*( 9) F 4 0.00000 2.92810 65. RY*( 10) F 4 0.00001 2.10521 66. RY*( 1) F 5 0.00103 1.87180 67. RY*( 2) F 5 0.00023 1.45817 68. RY*( 3) F 5 0.00021 1.90687 69. RY*( 4) F 5 0.00008 1.53592 70. RY*( 5) F 5 0.00006 1.72692 71. RY*( 6) F 5 0.00003 1.81365 72. RY*( 7) F 5 0.00001 1.80158 73. RY*( 8) F 5 0.00002 1.76748 74. RY*( 9) F 5 0.00000 3.82676 75. RY*( 10) F 5 0.00000 1.93201 76. BD*( 1) S 1 - F 2 0.13305 0.26686 79(g),77(g),78(g),34(g) 32(g) 77. BD*( 1) S 1 - F 3 0.15544 0.07994 78(g),76(g),79(g),27(g) 33(g),34(g),28(g) 78. BD*( 1) S 1 - F 4 0.15544 0.07994 77(g),76(g),79(g),27(g) 33(g),34(g),28(g) 79. BD*( 1) S 1 - F 5 0.13305 0.26686 76(g),77(g),78(g),34(g) 32(g) ------------------------------- Total Lewis 51.32193 ( 98.6960%) Valence non-Lewis 0.57698 ( 1.1096%) Rydberg non-Lewis 0.10109 ( 0.1944%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.3127 -5.6118 0.0026 0.0035 0.0042 11.2126 Low frequencies --- 189.1238 330.4189 435.4217 Diagonal vibrational polarizability: 7.9994669 21.1763925 6.5158881 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B1 A2 Frequencies -- 189.1238 330.4188 435.4216 Red. masses -- 19.0020 20.7762 18.9984 Frc consts -- 0.4004 1.3364 2.1222 IR Inten -- 0.4951 9.8740 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 -0.37 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.05 0.44 0.58 0.00 0.00 0.42 0.00 0.00 3 9 -0.36 0.00 -0.42 -0.27 0.00 0.16 0.00 0.57 0.00 4 9 0.36 0.00 -0.42 -0.27 0.00 -0.16 0.00 -0.57 0.00 5 9 0.00 -0.05 0.44 0.58 0.00 0.00 -0.42 0.00 0.00 4 5 6 A1 B2 A1 Frequencies -- 488.0134 496.1981 585.0444 Red. masses -- 21.1875 19.4917 19.0645 Frc consts -- 2.9730 2.8275 3.8446 IR Inten -- 20.4437 2.1179 2.8051 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.41 0.00 0.19 0.00 0.00 0.00 -0.07 2 9 0.00 0.10 0.37 0.00 0.36 0.29 0.00 0.68 -0.06 3 9 0.51 0.00 -0.03 0.00 -0.52 0.00 -0.13 0.00 0.12 4 9 -0.51 0.00 -0.03 0.00 -0.52 0.00 0.13 0.00 0.12 5 9 0.00 -0.10 0.37 0.00 0.36 -0.29 0.00 -0.68 -0.06 7 8 9 B2 B1 A1 Frequencies -- 808.5906 850.6191 866.3194 Red. masses -- 25.1384 23.0145 23.1305 Frc consts -- 9.6838 9.8112 10.2280 IR Inten -- 508.8653 149.6406 100.7530 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.69 0.00 0.56 0.00 0.00 0.00 0.00 0.56 2 9 0.00 -0.50 0.08 -0.01 0.00 0.00 0.00 0.19 -0.08 3 9 0.00 -0.08 0.00 -0.46 0.00 0.37 0.38 0.00 -0.40 4 9 0.00 -0.08 0.00 -0.46 0.00 -0.37 -0.38 0.00 -0.40 5 9 0.00 -0.50 -0.08 -0.01 0.00 0.00 0.00 -0.19 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 107.96568 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 286.27783 455.36208 585.34222 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30255 0.19021 0.14797 Rotational constants (GHZ): 6.30416 3.96331 3.08322 Zero-point vibrational energy 30204.2 (Joules/Mol) 7.21898 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.11 475.40 626.47 702.14 713.92 (Kelvin) 841.75 1163.38 1223.85 1246.44 Zero-point correction= 0.011504 (Hartree/Particle) Thermal correction to Energy= 0.016405 Thermal correction to Enthalpy= 0.017350 Thermal correction to Gibbs Free Energy= -0.016434 Sum of electronic and zero-point Energies= -797.448020 Sum of electronic and thermal Energies= -797.443119 Sum of electronic and thermal Enthalpies= -797.442175 Sum of electronic and thermal Free Energies= -797.475959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.295 16.178 71.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.947 Rotational 0.889 2.981 24.460 Vibrational 8.517 10.217 6.698 Vibration 1 0.633 1.855 2.236 Vibration 2 0.713 1.615 1.258 Vibration 3 0.796 1.393 0.841 Vibration 4 0.844 1.277 0.689 Vibration 5 0.852 1.258 0.668 Vibration 6 0.942 1.064 0.476 Q Log10(Q) Ln(Q) Total Bot 0.362466D+08 7.559268 17.405857 Total V=0 0.709267D+13 12.850810 29.590083 Vib (Bot) 0.166261D-04 -4.779210 -11.004537 Vib (Bot) 1 0.105859D+01 0.024727 0.056935 Vib (Bot) 2 0.565337D+00 -0.247692 -0.570332 Vib (Bot) 3 0.398463D+00 -0.399612 -0.920141 Vib (Bot) 4 0.340346D+00 -0.468080 -1.077794 Vib (Bot) 5 0.332341D+00 -0.478416 -1.101594 Vib (Bot) 6 0.259146D+00 -0.586456 -1.350366 Vib (V=0) 0.325336D+01 0.512332 1.179688 Vib (V=0) 1 0.167073D+01 0.222906 0.513260 Vib (V=0) 2 0.125472D+01 0.098548 0.226915 Vib (V=0) 3 0.113935D+01 0.056658 0.130461 Vib (V=0) 4 0.110484D+01 0.043301 0.099703 Vib (V=0) 5 0.110038D+01 0.041541 0.095651 Vib (V=0) 6 0.106317D+01 0.026601 0.061252 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.440944D+08 7.644384 17.601844 Rotational 0.494417D+05 4.694094 10.808550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000395803 2 9 -0.000247715 0.000000000 0.000020664 3 9 0.000000000 -0.000143312 0.000177237 4 9 0.000000000 0.000143312 0.000177237 5 9 0.000247715 0.000000000 0.000020664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395803 RMS 0.000160030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245490 RMS 0.000136020 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24119 R2 0.02114 0.32008 R3 0.02114 0.01016 0.32008 R4 0.02150 0.02114 0.02114 0.24119 A1 0.01115 0.00853 -0.00149 -0.01339 0.08628 A2 0.01989 -0.00150 0.01405 -0.02388 -0.02282 A3 -0.00170 0.00226 0.00341 -0.00020 0.00684 A4 -0.02063 0.01707 -0.00002 0.01521 -0.07864 A5 -0.02467 0.00035 0.01447 0.01995 0.01777 A6 -0.00948 0.02560 -0.00151 0.00182 0.00764 A7 0.00672 -0.00404 -0.02847 0.00361 0.00434 D1 0.01577 0.00828 0.00128 -0.01881 0.08304 D2 -0.00093 -0.00125 -0.00258 0.00224 -0.01039 A2 A3 A4 A5 A6 A2 0.23294 A3 0.01092 0.05591 A4 0.01236 0.01959 0.17496 A5 -0.17502 0.02574 -0.00450 0.23802 A6 -0.01046 0.02643 0.09632 0.01327 0.10396 A7 -0.05576 -0.03656 -0.02633 -0.06428 -0.02199 D1 0.02585 0.00603 -0.07902 -0.02079 0.00402 D2 -0.02039 -0.05344 -0.00975 -0.01226 -0.02014 A7 D1 D2 A7 0.12326 D1 -0.00532 0.09018 D2 0.03140 -0.01183 0.05231 ITU= 0 Eigenvalues --- 0.06501 0.13052 0.19094 0.21305 0.25450 Eigenvalues --- 0.31386 0.32607 0.35931 0.42711 Angle between quadratic step and forces= 7.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052000 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15956 0.00025 0.00000 0.00109 0.00109 3.16065 R2 3.01342 -0.00022 0.00000 -0.00087 -0.00087 3.01255 R3 3.01342 -0.00022 0.00000 -0.00087 -0.00087 3.01255 R4 3.15956 0.00025 0.00000 0.00109 0.00109 3.16065 A1 1.52389 0.00002 0.00000 0.00017 0.00017 1.52406 A2 1.52389 0.00003 0.00000 0.00017 0.00017 1.52406 A3 1.77870 0.00007 0.00000 0.00042 0.00042 1.77912 A4 1.52389 0.00004 0.00000 0.00017 0.00017 1.52406 A5 1.52389 0.00003 0.00000 0.00017 0.00017 1.52406 A6 3.04779 0.00005 0.00000 0.00034 0.00034 3.04812 A7 3.25740 -0.00007 0.00000 -0.00037 -0.00037 3.25704 D1 1.51289 0.00002 0.00000 0.00018 0.00018 1.51307 D2 -1.78142 -0.00007 0.00000 -0.00040 -0.00040 -1.78182 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-5.227194D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.672 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.5946 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.5946 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.672 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 87.3127 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.3127 -DE/DX = 0.0 ! ! A3 A(3,1,4) 101.9122 -DE/DX = 0.0001 ! ! A4 A(3,1,5) 87.3127 -DE/DX = 0.0 ! ! A5 A(4,1,5) 87.3127 -DE/DX = 0.0 ! ! A6 L(2,1,5,3,-1) 174.6253 -DE/DX = 0.0001 ! ! A7 L(2,1,5,3,-2) 186.6353 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 86.6823 -DE/DX = 0.0 ! ! D2 D(3,1,5,4) -102.0679 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|F4S1|DP3618| 14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||sf4 optimisation||0,1|S,0.,0.,0.3900572782|F,-1.66732 79974,0.,0.2656101154|F,0.,1.2384938775,-0.6144270313|F,0.,-1.23849387 75,-0.6144270313|F,1.6673279974,0.,0.2656101154||Version=EM64W-G09RevD .01|State=1-A1|HF=-797.4595242|RMSD=1.516e-009|RMSF=1.600e-004|ZeroPoi nt=0.0115042|Thermal=0.0164053|Dipole=0.,0.,0.349932|DipoleDeriv=3.253 6952,0.,0.,0.,1.7434031,0.,0.,0.,1.6500508,-1.2895439,0.,-0.0136583,0. ,-0.2502553,0.,-0.2439305,0.,-0.3492715,-0.3373036,0.,0.,0.,-0.6214463 ,0.2358911,0.,0.4544168,-0.4757538,-0.3373036,0.,0.,0.,-0.6214463,-0.2 358911,0.,-0.4544168,-0.4757539,-1.2895439,0.,0.0136583,0.,-0.2502553, 0.,0.2439305,0.,-0.3492715|Polar=27.6290084,0.,22.0247395,0.,0.,17.258 0757|PG=C02V [C2(S1),SGV(F2),SGV'(F2)]|NImag=0||0.49478455,0.,0.404378 68,0.,0.,0.47669909,-0.18541361,0.,-0.04801449,0.24107945,0.,-0.030918 05,0.,0.,0.04829857,-0.05112418,0.,-0.07061479,0.00798899,0.,0.0466478 2,-0.06197867,0.,0.,-0.01804296,-0.03262961,0.02816903,0.09296842,0.,- 0.17127129,0.10784686,-0.01717921,-0.00864537,0.01459270,0.,0.20526885 ,0.,0.14195151,-0.16773475,0.01341132,0.00459344,0.00540722,0.,-0.1440 8533,0.13932751,-0.06197867,0.,0.,-0.01804296,0.03262961,0.02816903,0. 00509618,0.,0.,0.09296842,0.,-0.17127129,-0.10784686,0.01717921,-0.008 64537,-0.01459270,0.,-0.01670683,-0.00705306,0.,0.20526885,0.,-0.14195 151,-0.16773475,0.01341132,-0.00459344,0.00540722,0.,0.00705306,0.0175 9280,0.,0.14408533,0.13932751,-0.18541361,0.,0.04801449,-0.01957991,0. ,-0.01320287,-0.01804296,0.01717921,-0.01341132,-0.01804296,-0.0171792 1,-0.01341132,0.24107945,0.,-0.03091805,0.,0.,-0.00008979,0.,0.0326296 1,-0.00864537,0.00459344,-0.03262961,-0.00864537,-0.00459344,0.,0.0482 9857,0.05112418,0.,-0.07061479,0.01320287,0.,0.01315253,-0.02816903,0. 01459270,0.00540722,-0.02816903,-0.01459270,0.00540722,-0.00798899,0., 0.04664782||0.,0.,0.00039580,0.00024771,0.,-0.00002066,0.,0.00014331,- 0.00017724,0.,-0.00014331,-0.00017724,-0.00024771,0.,-0.00002066|||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 10:39:41 2019.