Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6304. 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 03-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; -------------------------- C2H4F2 frequencies and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.68787 0.51404 0.30946 C 0.68787 0.51404 -0.30946 H -0.61093 0.42758 1.39972 H -1.20388 1.45068 0.05994 H 0.61092 0.42758 -1.39972 H 1.20388 1.45068 -0.05994 F -1.4349 -0.55139 -0.1707 F 1.4349 -0.55139 0.1707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 6 0 -0.687873 0.514043 0.309457 2 6 0 0.687874 0.514043 -0.309457 3 1 0 -0.610925 0.427578 1.399724 4 1 0 -1.203881 1.450683 0.059935 5 1 0 0.610924 0.427577 -1.399724 6 1 0 1.203882 1.450683 -0.059935 7 9 0 -1.434896 -0.551391 -0.170704 8 9 0 1.434896 -0.551391 0.170704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508554 0.000000 3 H 1.096394 2.148407 0.000000 4 H 1.098098 2.143008 1.787002 0.000000 5 H 2.148406 1.096394 3.054476 2.543790 0.000000 6 H 2.143008 1.098098 2.543791 2.410745 1.787003 7 F 1.386992 2.379192 2.025723 2.028512 2.579583 8 F 2.379191 1.386992 2.579584 3.314169 2.025723 6 7 8 6 H 0.000000 7 F 3.314169 0.000000 8 F 2.028512 2.890029 0.000000 Stoichiometry C2H4F2 Framework group C1[X(C2H4F2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687873 0.514043 0.309457 2 6 0 0.687874 0.514043 -0.309457 3 1 0 -0.610925 0.427578 1.399724 4 1 0 -1.203881 1.450683 0.059935 5 1 0 0.610924 0.427577 -1.399724 6 1 0 1.203882 1.450683 -0.059935 7 9 0 -1.434896 -0.551391 -0.170704 8 9 0 1.434896 -0.551391 0.170704 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1604801 5.0224370 4.3764538 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5450764304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.65D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191600. 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) = -278.284449941 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 canonical form, NReq=6153630. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.97D-15 3.70D-09 XBig12= 1.31D+01 1.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.97D-15 3.70D-09 XBig12= 1.26D+00 2.19D-01. 24 vectors produced by pass 2 Test12= 3.97D-15 3.70D-09 XBig12= 1.34D-02 2.29D-02. 24 vectors produced by pass 3 Test12= 3.97D-15 3.70D-09 XBig12= 4.90D-05 1.31D-03. 24 vectors produced by pass 4 Test12= 3.97D-15 3.70D-09 XBig12= 5.24D-08 4.72D-05. 12 vectors produced by pass 5 Test12= 3.97D-15 3.70D-09 XBig12= 3.85D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 3.97D-15 3.70D-09 XBig12= 2.56D-14 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 135 with 27 vectors. Isotropic polarizability for W= 0.000000 23.94 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.67652 -24.67652 -10.26918 -10.26893 -1.18958 Alpha occ. eigenvalues -- -1.17840 -0.76988 -0.63712 -0.51717 -0.51626 Alpha occ. eigenvalues -- -0.48682 -0.45870 -0.45273 -0.38554 -0.34266 Alpha occ. eigenvalues -- -0.34160 -0.32336 Alpha virt. eigenvalues -- 0.09450 0.11079 0.11482 0.14989 0.17048 Alpha virt. eigenvalues -- 0.17561 0.22960 0.50371 0.52197 0.53602 Alpha virt. eigenvalues -- 0.57783 0.63003 0.65090 0.76023 0.81170 Alpha virt. eigenvalues -- 0.83583 0.88339 0.92037 1.05918 1.14359 Alpha virt. eigenvalues -- 1.17385 1.18194 1.31502 1.35955 1.37813 Alpha virt. eigenvalues -- 1.38846 1.41585 1.60650 1.61704 1.73505 Alpha virt. eigenvalues -- 1.75627 1.79446 1.82826 1.84363 1.95134 Alpha virt. eigenvalues -- 1.96040 1.98411 1.98924 2.01360 2.03600 Alpha virt. eigenvalues -- 2.07855 2.09123 2.17662 2.28788 2.30439 Alpha virt. eigenvalues -- 2.43673 2.44583 2.64378 2.71973 2.73092 Alpha virt. eigenvalues -- 2.76680 2.87330 2.87998 3.04010 3.04153 Alpha virt. eigenvalues -- 3.22661 3.25192 3.37953 3.48251 4.06566 Alpha virt. eigenvalues -- 4.22521 4.45105 4.56930 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.67652 -24.67652 -10.26918 -10.26893 -1.18958 1 1 C 1S 0.00002 0.00000 0.70197 0.70238 -0.04884 2 2S 0.00011 0.00015 0.03440 0.03492 0.08915 3 2PX 0.00026 -0.00022 -0.00046 -0.00029 -0.02333 4 2PY 0.00032 -0.00036 -0.00049 -0.00054 -0.05437 5 2PZ 0.00015 -0.00015 -0.00024 -0.00031 -0.02683 6 3S -0.00017 -0.00047 -0.00752 -0.01466 0.03257 7 3PX -0.00049 0.00009 0.00033 -0.00279 0.00155 8 3PY -0.00002 0.00037 -0.00034 -0.00015 -0.00322 9 3PZ 0.00005 0.00013 -0.00052 0.00108 -0.00111 10 4XX -0.00019 0.00011 -0.00650 -0.00600 0.00126 11 4YY -0.00027 0.00027 -0.00620 -0.00591 0.00343 12 4ZZ -0.00006 0.00010 -0.00640 -0.00606 -0.00620 13 4XY -0.00015 0.00021 0.00016 0.00011 0.00904 14 4XZ -0.00008 0.00010 0.00018 0.00007 0.00283 15 4YZ -0.00012 0.00013 0.00006 0.00008 0.00687 16 2 C 1S -0.00002 0.00001 0.70217 -0.70218 -0.04884 17 2S -0.00010 0.00016 0.03441 -0.03491 0.08915 18 2PX 0.00027 0.00021 0.00046 -0.00029 0.02333 19 2PY -0.00033 -0.00035 -0.00049 0.00054 -0.05437 20 2PZ 0.00015 0.00014 0.00024 -0.00031 0.02683 21 3S 0.00015 -0.00048 -0.00753 0.01466 0.03257 22 3PX -0.00050 -0.00007 -0.00033 -0.00279 -0.00155 23 3PY 0.00003 0.00037 -0.00034 0.00015 -0.00322 24 3PZ 0.00005 -0.00013 0.00052 0.00108 0.00111 25 4XX 0.00020 0.00011 -0.00651 0.00599 0.00126 26 4YY 0.00028 0.00026 -0.00621 0.00591 0.00343 27 4ZZ 0.00007 0.00010 -0.00640 0.00606 -0.00620 28 4XY -0.00016 -0.00021 -0.00016 0.00011 -0.00904 29 4XZ 0.00008 0.00009 0.00018 -0.00007 0.00283 30 4YZ -0.00013 -0.00012 -0.00006 0.00008 -0.00687 31 3 H 1S 0.00004 0.00004 -0.00017 0.00007 0.01446 32 2S 0.00001 -0.00008 0.00199 0.00172 0.00412 33 3PX 0.00000 0.00004 0.00008 0.00005 -0.00039 34 3PY -0.00004 0.00001 0.00002 0.00000 -0.00058 35 3PZ -0.00004 0.00006 0.00001 0.00012 -0.00372 36 4 H 1S 0.00000 0.00001 -0.00019 0.00002 0.01363 37 2S -0.00005 -0.00015 0.00189 0.00173 0.00228 38 3PX 0.00000 -0.00001 0.00005 -0.00003 0.00085 39 3PY -0.00006 0.00006 0.00007 0.00014 -0.00328 40 3PZ -0.00001 0.00000 -0.00002 -0.00004 0.00036 41 5 H 1S -0.00004 0.00004 -0.00017 -0.00007 0.01446 42 2S -0.00001 -0.00008 0.00199 -0.00172 0.00412 43 3PX 0.00000 -0.00004 -0.00008 0.00005 0.00039 44 3PY 0.00004 0.00001 0.00002 0.00000 -0.00058 45 3PZ -0.00004 -0.00006 -0.00001 0.00012 0.00372 46 6 H 1S 0.00000 0.00001 -0.00019 -0.00002 0.01363 47 2S 0.00005 -0.00015 0.00189 -0.00173 0.00228 48 3PX 0.00000 0.00001 -0.00005 -0.00003 -0.00085 49 3PY 0.00007 0.00005 0.00007 -0.00014 -0.00328 50 3PZ -0.00001 0.00000 0.00002 -0.00004 -0.00036 51 7 F 1S -0.68826 0.71580 -0.00012 -0.00009 -0.15489 52 2S -0.01372 0.01415 -0.00044 -0.00023 0.34446 53 2PX -0.00027 0.00027 -0.00004 0.00004 0.03638 54 2PY -0.00040 0.00040 0.00002 0.00003 0.04947 55 2PZ -0.00018 0.00018 0.00001 0.00001 0.02155 56 3S -0.01012 0.01094 0.00182 0.00160 0.32635 57 3PX 0.00021 -0.00009 -0.00011 -0.00018 0.01950 58 3PY 0.00025 -0.00021 -0.00040 -0.00034 0.02610 59 3PZ 0.00012 -0.00010 -0.00019 -0.00020 0.01109 60 4XX 0.00557 -0.00582 -0.00036 -0.00035 0.00897 61 4YY 0.00566 -0.00596 -0.00070 -0.00049 0.01243 62 4ZZ 0.00552 -0.00578 -0.00035 -0.00010 0.00573 63 4XY 0.00016 -0.00016 -0.00033 -0.00038 0.00680 64 4XZ 0.00008 -0.00008 -0.00019 -0.00010 0.00297 65 4YZ 0.00009 -0.00011 -0.00022 -0.00030 0.00427 66 8 F 1S 0.71582 0.68824 -0.00012 0.00009 -0.15490 67 2S 0.01426 0.01360 -0.00044 0.00023 0.34447 68 2PX -0.00028 -0.00026 0.00004 0.00004 -0.03638 69 2PY 0.00041 0.00039 0.00002 -0.00003 0.04947 70 2PZ -0.00018 -0.00018 -0.00001 0.00001 -0.02155 71 3S 0.01054 0.01053 0.00182 -0.00160 0.32636 72 3PX 0.00021 0.00009 0.00011 -0.00018 -0.01950 73 3PY -0.00026 -0.00020 -0.00040 0.00034 0.02610 74 3PZ 0.00012 0.00010 0.00019 -0.00020 -0.01109 75 4XX -0.00579 -0.00560 -0.00036 0.00035 0.00897 76 4YY -0.00589 -0.00573 -0.00070 0.00049 0.01243 77 4ZZ -0.00574 -0.00556 -0.00035 0.00010 0.00573 78 4XY 0.00017 0.00015 0.00033 -0.00038 -0.00680 79 4XZ -0.00008 -0.00007 -0.00019 0.00010 0.00297 80 4YZ 0.00009 0.00010 0.00022 -0.00030 -0.00427 6 7 8 9 10 O O O O O Eigenvalues -- -1.17840 -0.76988 -0.63712 -0.51717 -0.51626 1 1 C 1S -0.03754 -0.14043 -0.11888 0.00230 0.00008 2 2S 0.07248 0.28659 0.25059 -0.00677 -0.00720 3 2PX -0.04684 0.09612 -0.09956 0.11049 -0.07263 4 2PY -0.05055 0.04398 0.02555 -0.01381 0.26577 5 2PZ -0.02263 -0.02162 0.08562 0.25858 0.01750 6 3S 0.00955 0.21330 0.23240 -0.00753 0.00767 7 3PX -0.01036 0.02521 -0.00804 0.03244 -0.03953 8 3PY 0.00261 0.02766 0.02199 -0.02054 0.09716 9 3PZ 0.00159 0.00497 0.02736 0.10757 -0.01084 10 4XX -0.00495 0.00059 -0.01317 0.00217 0.00073 11 4YY 0.00464 -0.01145 -0.00273 -0.00623 -0.00326 12 4ZZ -0.00541 -0.00539 -0.00456 0.00332 -0.00045 13 4XY 0.01113 -0.00359 -0.00125 -0.00228 -0.00389 14 4XZ 0.00557 -0.00737 0.00692 -0.00048 0.00152 15 4YZ 0.00652 -0.00260 -0.00198 -0.00720 -0.01107 16 2 C 1S 0.03754 -0.14043 0.11888 -0.00230 0.00008 17 2S -0.07248 0.28659 -0.25059 0.00677 -0.00720 18 2PX -0.04684 -0.09612 -0.09955 0.11049 0.07263 19 2PY 0.05054 0.04398 -0.02555 0.01383 0.26577 20 2PZ -0.02263 0.02162 0.08562 0.25858 -0.01752 21 3S -0.00955 0.21330 -0.23240 0.00753 0.00767 22 3PX -0.01036 -0.02521 -0.00804 0.03244 0.03953 23 3PY -0.00261 0.02766 -0.02199 0.02054 0.09715 24 3PZ 0.00159 -0.00497 0.02736 0.10757 0.01084 25 4XX 0.00495 0.00059 0.01317 -0.00217 0.00073 26 4YY -0.00464 -0.01145 0.00273 0.00623 -0.00326 27 4ZZ 0.00541 -0.00539 0.00456 -0.00332 -0.00045 28 4XY 0.01113 0.00359 -0.00125 -0.00227 0.00389 29 4XZ -0.00557 -0.00737 -0.00692 0.00048 0.00152 30 4YZ 0.00652 0.00260 -0.00198 -0.00720 0.01107 31 3 H 1S 0.01103 0.08662 0.12682 0.13734 -0.00318 32 2S 0.00167 0.01609 0.05487 0.09114 0.00760 33 3PX -0.00085 0.00058 -0.00223 0.00220 -0.00127 34 3PY -0.00054 0.00103 0.00121 0.00016 0.00442 35 3PZ -0.00285 -0.00844 -0.00943 -0.00486 0.00069 36 4 H 1S 0.01178 0.09317 0.11564 -0.06559 0.13657 37 2S 0.00207 0.01783 0.05077 -0.04147 0.09518 38 3PX 0.00103 0.00525 0.00314 -0.00052 0.00366 39 3PY -0.00318 -0.00685 -0.00808 0.00385 -0.00304 40 3PZ 0.00014 0.00146 0.00345 0.00348 0.00178 41 5 H 1S -0.01103 0.08662 -0.12682 -0.13734 -0.00317 42 2S -0.00167 0.01609 -0.05487 -0.09114 0.00760 43 3PX -0.00085 -0.00058 -0.00223 0.00220 0.00127 44 3PY 0.00054 0.00103 -0.00121 -0.00016 0.00442 45 3PZ -0.00285 0.00844 -0.00943 -0.00486 -0.00069 46 6 H 1S -0.01178 0.09317 -0.11564 0.06560 0.13657 47 2S -0.00207 0.01783 -0.05077 0.04148 0.09518 48 3PX 0.00103 -0.00525 0.00314 -0.00052 -0.00366 49 3PY 0.00318 -0.00685 0.00808 -0.00385 -0.00304 50 3PZ 0.00014 -0.00146 0.00345 0.00348 -0.00178 51 7 F 1S -0.15882 0.05465 0.04661 -0.02439 -0.02813 52 2S 0.35414 -0.12024 -0.09379 0.04001 0.04731 53 2PX 0.03290 0.06231 0.06091 -0.10136 -0.26402 54 2PY 0.04920 0.06893 0.14674 -0.22359 -0.07270 55 2PZ 0.02150 0.02143 0.09585 0.10174 -0.09530 56 3S 0.33790 -0.16359 -0.17187 0.11361 0.12832 57 3PX 0.01786 0.03658 0.03561 -0.06144 -0.16614 58 3PY 0.02660 0.04131 0.08625 -0.13473 -0.04052 59 3PZ 0.01124 0.01364 0.05707 0.06635 -0.05555 60 4XX 0.00873 0.00302 0.00334 -0.00673 -0.01580 61 4YY 0.01317 0.00501 0.01220 -0.01539 -0.00262 62 4ZZ 0.00684 -0.00072 0.00481 0.00034 -0.00537 63 4XY 0.00681 0.00644 0.00582 -0.00647 -0.00835 64 4XZ 0.00286 0.00225 0.00422 0.00364 -0.00496 65 4YZ 0.00409 0.00284 0.00690 0.00279 -0.00234 66 8 F 1S 0.15881 0.05465 -0.04661 0.02439 -0.02814 67 2S -0.35413 -0.12024 0.09379 -0.04001 0.04731 68 2PX 0.03290 -0.06231 0.06091 -0.10134 0.26403 69 2PY -0.04920 0.06893 -0.14674 0.22359 -0.07271 70 2PZ 0.02150 -0.02143 0.09585 0.10174 0.09530 71 3S -0.33789 -0.16359 0.17187 -0.11361 0.12833 72 3PX 0.01786 -0.03658 0.03561 -0.06143 0.16615 73 3PY -0.02660 0.04131 -0.08625 0.13473 -0.04053 74 3PZ 0.01124 -0.01364 0.05707 0.06635 0.05555 75 4XX -0.00873 0.00302 -0.00334 0.00673 -0.01580 76 4YY -0.01317 0.00501 -0.01220 0.01539 -0.00262 77 4ZZ -0.00684 -0.00072 -0.00481 -0.00034 -0.00537 78 4XY 0.00681 -0.00644 0.00582 -0.00647 0.00835 79 4XZ -0.00286 0.00225 -0.00422 -0.00364 -0.00496 80 4YZ 0.00409 -0.00284 0.00690 0.00279 0.00234 11 12 13 14 15 O O O O O Eigenvalues -- -0.48682 -0.45870 -0.45273 -0.38554 -0.34266 1 1 C 1S -0.00315 0.01411 0.00655 -0.02758 -0.00220 2 2S 0.00361 -0.02401 -0.00941 0.05871 0.00449 3 2PX 0.28254 0.02211 -0.02631 0.04586 -0.06568 4 2PY 0.05025 -0.24548 0.01185 0.03714 0.11290 5 2PZ -0.07376 -0.00294 -0.24486 0.03310 -0.12856 6 3S -0.00211 -0.04402 -0.03044 0.13593 -0.00231 7 3PX 0.11432 0.02902 -0.00906 0.08083 -0.01656 8 3PY -0.00353 -0.08669 0.01888 0.07304 -0.02109 9 3PZ -0.03499 0.00576 -0.12741 -0.03086 -0.03454 10 4XX -0.00105 -0.00107 0.00952 -0.01655 -0.00444 11 4YY -0.00759 0.00675 0.00325 0.00366 0.01647 12 4ZZ 0.00171 -0.00191 -0.01103 0.00710 -0.01065 13 4XY -0.01023 0.02144 0.00172 -0.01006 -0.00905 14 4XZ -0.00964 -0.00029 0.00941 -0.00012 -0.01065 15 4YZ -0.00152 0.00713 0.00884 0.00500 -0.00819 16 2 C 1S -0.00315 -0.01411 0.00655 0.02758 0.00220 17 2S 0.00361 0.02401 -0.00941 -0.05871 -0.00449 18 2PX -0.28254 0.02211 0.02631 0.04586 -0.06568 19 2PY 0.05025 0.24548 0.01185 -0.03714 -0.11290 20 2PZ 0.07376 -0.00294 0.24486 0.03310 -0.12858 21 3S -0.00211 0.04402 -0.03044 -0.13593 0.00231 22 3PX -0.11432 0.02902 0.00906 0.08083 -0.01656 23 3PY -0.00353 0.08669 0.01888 -0.07304 0.02109 24 3PZ 0.03499 0.00576 0.12741 -0.03086 -0.03453 25 4XX -0.00105 0.00107 0.00952 0.01655 0.00444 26 4YY -0.00759 -0.00675 0.00325 -0.00366 -0.01647 27 4ZZ 0.00171 0.00191 -0.01103 -0.00710 0.01065 28 4XY 0.01024 0.02144 -0.00172 -0.01006 -0.00905 29 4XZ -0.00964 0.00029 0.00941 0.00012 0.01065 30 4YZ 0.00152 0.00713 -0.00884 0.00500 -0.00819 31 3 H 1S -0.02678 -0.00649 -0.15108 0.05801 -0.10650 32 2S -0.00987 0.00180 -0.09939 0.04429 -0.09715 33 3PX 0.00508 -0.00008 0.00203 -0.00080 -0.00233 34 3PY 0.00093 -0.00472 -0.00004 0.00120 0.00070 35 3PZ 0.00076 -0.00044 0.00390 -0.00190 0.00247 36 4 H 1S -0.03679 -0.14700 0.03740 0.03860 0.13416 37 2S -0.01580 -0.11512 0.02476 0.00332 0.16245 38 3PX 0.00392 -0.00261 -0.00024 0.00113 0.00360 39 3PY 0.00325 0.00300 -0.00224 0.00000 -0.00167 40 3PZ -0.00161 -0.00178 -0.00349 0.00207 -0.00046 41 5 H 1S -0.02678 0.00649 -0.15108 -0.05801 0.10652 42 2S -0.00987 -0.00180 -0.09939 -0.04429 0.09716 43 3PX -0.00508 -0.00008 -0.00203 -0.00080 -0.00233 44 3PY 0.00093 0.00472 -0.00004 -0.00120 -0.00070 45 3PZ -0.00076 -0.00044 -0.00390 -0.00190 0.00247 46 6 H 1S -0.03678 0.14700 0.03739 -0.03860 -0.13417 47 2S -0.01580 0.11512 0.02476 -0.00332 -0.16246 48 3PX -0.00392 -0.00261 0.00024 0.00113 0.00360 49 3PY 0.00325 -0.00300 -0.00224 0.00000 0.00167 50 3PZ 0.00161 -0.00178 0.00349 0.00207 -0.00046 51 7 F 1S -0.02328 0.01878 0.00882 -0.00338 0.00241 52 2S 0.03065 -0.01984 -0.00643 -0.00561 0.00354 53 2PX 0.04814 0.26624 0.06853 0.33308 0.08397 54 2PY -0.26864 0.09977 0.24548 -0.19342 -0.25849 55 2PZ -0.20457 0.19803 -0.20739 -0.25052 0.30213 56 3S 0.12111 -0.10170 -0.05426 0.04780 -0.03790 57 3PX 0.03657 0.16900 0.04120 0.23852 0.05572 58 3PY -0.16637 0.06030 0.15997 -0.12782 -0.19053 59 3PZ -0.12933 0.12977 -0.13828 -0.16707 0.21577 60 4XX -0.00055 0.01412 0.00555 0.00549 0.00621 61 4YY -0.01860 0.00607 0.01614 -0.01231 -0.00300 62 4ZZ -0.01165 0.01106 -0.00315 -0.00793 0.00843 63 4XY -0.00040 0.00778 0.00594 0.00713 -0.00211 64 4XZ -0.00288 0.00690 -0.00467 0.00046 0.00372 65 4YZ -0.00943 0.00543 -0.00530 -0.00707 0.00359 66 8 F 1S -0.02328 -0.01878 0.00882 0.00338 -0.00241 67 2S 0.03065 0.01984 -0.00643 0.00561 -0.00354 68 2PX -0.04814 0.26624 -0.06854 0.33308 0.08398 69 2PY -0.26864 -0.09977 0.24548 0.19342 0.25851 70 2PZ 0.20457 0.19803 0.20739 -0.25052 0.30216 71 3S 0.12111 0.10170 -0.05426 -0.04780 0.03790 72 3PX -0.03657 0.16900 -0.04120 0.23852 0.05573 73 3PY -0.16637 -0.06030 0.15997 0.12782 0.19054 74 3PZ 0.12933 0.12977 0.13827 -0.16707 0.21579 75 4XX -0.00055 -0.01412 0.00555 -0.00549 -0.00621 76 4YY -0.01860 -0.00607 0.01614 0.01231 0.00300 77 4ZZ -0.01165 -0.01106 -0.00315 0.00793 -0.00843 78 4XY 0.00040 0.00778 -0.00594 0.00713 -0.00211 79 4XZ -0.00288 -0.00690 -0.00467 -0.00046 -0.00372 80 4YZ 0.00943 0.00543 0.00530 -0.00707 0.00359 16 17 18 19 20 O O V V V Eigenvalues -- -0.34160 -0.32336 0.09450 0.11079 0.11482 1 1 C 1S 0.00291 0.02115 0.03479 -0.09242 0.02745 2 2S -0.00711 -0.05538 -0.03476 0.17002 -0.00972 3 2PX -0.04732 -0.25856 0.02256 -0.16233 -0.14118 4 2PY 0.10170 0.06456 -0.28946 -0.10721 -0.13333 5 2PZ -0.17906 0.13554 -0.10134 0.02601 -0.22892 6 3S -0.00096 -0.11435 -0.73416 1.19133 -0.81035 7 3PX 0.02512 -0.04894 0.02683 -0.41678 -0.42950 8 3PY 0.01975 -0.01301 -0.58439 -0.21272 -0.37632 9 3PZ 0.01560 0.06486 -0.26436 0.19796 -0.50033 10 4XX 0.00219 -0.01843 0.01193 0.00947 -0.00635 11 4YY 0.02024 0.01394 0.00727 -0.00761 -0.00409 12 4ZZ -0.02369 0.00854 0.00318 -0.00737 0.03089 13 4XY 0.00136 -0.00886 -0.02412 -0.02557 -0.00014 14 4XZ -0.00323 0.00948 0.00257 -0.00734 -0.01597 15 4YZ -0.00625 0.00480 -0.00200 -0.00258 -0.01233 16 2 C 1S 0.00291 0.02115 0.03479 -0.09242 -0.02745 17 2S -0.00711 -0.05538 -0.03476 0.17002 0.00972 18 2PX 0.04732 0.25856 -0.02256 0.16232 -0.14119 19 2PY 0.10169 0.06456 -0.28946 -0.10720 0.13334 20 2PZ 0.17905 -0.13554 0.10134 -0.02601 -0.22891 21 3S -0.00096 -0.11435 -0.73416 1.19135 0.81032 22 3PX -0.02512 0.04894 -0.02683 0.41676 -0.42951 23 3PY 0.01975 -0.01301 -0.58439 -0.21271 0.37633 24 3PZ -0.01560 -0.06486 0.26436 -0.19798 -0.50032 25 4XX 0.00219 -0.01843 0.01193 0.00947 0.00635 26 4YY 0.02024 0.01394 0.00727 -0.00761 0.00409 27 4ZZ -0.02369 0.00854 0.00318 -0.00737 -0.03089 28 4XY -0.00136 0.00886 0.02412 0.02557 -0.00014 29 4XZ -0.00323 0.00948 0.00257 -0.00734 0.01597 30 4YZ 0.00625 -0.00480 0.00200 0.00258 -0.01233 31 3 H 1S -0.16332 0.06658 -0.01525 -0.04634 0.10746 32 2S -0.21996 0.09259 0.40943 -0.82583 1.09791 33 3PX -0.00229 -0.00503 0.00332 -0.00509 -0.00994 34 3PY -0.00011 0.00306 -0.00874 -0.00650 -0.00669 35 3PZ 0.00427 -0.00041 0.00000 -0.00304 0.00527 36 4 H 1S 0.11932 0.09654 0.07422 0.05142 -0.04042 37 2S 0.15370 0.15459 1.02779 -0.43514 0.04945 38 3PX 0.00367 -0.00224 -0.00880 -0.01226 -0.00005 39 3PY -0.00235 -0.00254 0.00091 -0.00687 -0.00299 40 3PZ -0.00299 0.00468 -0.00416 0.00239 -0.00931 41 5 H 1S -0.16332 0.06658 -0.01525 -0.04635 -0.10746 42 2S -0.21995 0.09259 0.40943 -0.82586 -1.09789 43 3PX 0.00229 0.00503 -0.00332 0.00508 -0.00994 44 3PY -0.00011 0.00306 -0.00874 -0.00650 0.00669 45 3PZ -0.00427 0.00041 0.00000 0.00304 0.00527 46 6 H 1S 0.11930 0.09654 0.07422 0.05142 0.04041 47 2S 0.15369 0.15459 1.02779 -0.43514 -0.04944 48 3PX -0.00367 0.00224 0.00880 0.01226 -0.00006 49 3PY -0.00235 -0.00254 0.00091 -0.00687 0.00299 50 3PZ 0.00299 -0.00468 0.00416 -0.00239 -0.00931 51 7 F 1S -0.00319 0.00044 0.03353 0.04594 0.03517 52 2S 0.00083 -0.00368 -0.07776 -0.03734 -0.03102 53 2PX 0.15455 0.30941 -0.12606 -0.09723 -0.04934 54 2PY -0.16741 -0.08949 -0.07202 -0.16562 -0.11927 55 2PZ 0.28355 -0.19439 -0.01895 -0.11402 -0.04632 56 3S 0.03525 0.00717 -0.25930 -0.50491 -0.38605 57 3PX 0.11415 0.22691 -0.15454 -0.12520 -0.08950 58 3PY -0.11606 -0.06373 -0.09734 -0.23436 -0.17128 59 3PZ 0.20690 -0.14615 -0.03458 -0.15647 -0.03959 60 4XX 0.00032 0.00269 0.00379 0.03239 0.01804 61 4YY -0.00684 -0.00236 -0.00629 0.02826 0.01888 62 4ZZ -0.00227 -0.00352 0.00002 0.02432 0.02310 63 4XY 0.00033 0.00208 -0.00651 -0.00255 -0.00084 64 4XZ 0.00506 0.00009 -0.00099 -0.00045 -0.00219 65 4YZ 0.00323 -0.00389 -0.00423 0.00126 -0.00507 66 8 F 1S -0.00319 0.00044 0.03353 0.04594 -0.03517 67 2S 0.00083 -0.00368 -0.07776 -0.03734 0.03102 68 2PX -0.15455 -0.30941 0.12606 0.09722 -0.04934 69 2PY -0.16739 -0.08949 -0.07202 -0.16561 0.11927 70 2PZ -0.28353 0.19439 0.01895 0.11402 -0.04632 71 3S 0.03525 0.00717 -0.25930 -0.50490 0.38607 72 3PX -0.11415 -0.22691 0.15454 0.12519 -0.08950 73 3PY -0.11604 -0.06373 -0.09734 -0.23435 0.17129 74 3PZ -0.20688 0.14615 0.03458 0.15647 -0.03959 75 4XX 0.00032 0.00269 0.00379 0.03239 -0.01804 76 4YY -0.00684 -0.00236 -0.00629 0.02825 -0.01889 77 4ZZ -0.00227 -0.00352 0.00002 0.02432 -0.02310 78 4XY -0.00033 -0.00208 0.00651 0.00255 -0.00084 79 4XZ 0.00505 0.00009 -0.00099 -0.00045 0.00219 80 4YZ -0.00323 0.00389 0.00423 -0.00126 -0.00507 21 22 23 24 25 V V V V V Eigenvalues -- 0.14989 0.17048 0.17561 0.22960 0.50371 1 1 C 1S -0.09726 -0.00567 0.06010 0.09481 -0.02539 2 2S 0.13617 0.00591 -0.08581 -0.09668 0.15801 3 2PX -0.16763 -0.15043 0.05953 -0.28599 -0.54922 4 2PY 0.11111 0.10334 0.28751 0.03171 -0.31902 5 2PZ -0.06538 -0.29251 -0.15935 0.20462 0.08563 6 3S 1.46721 -0.01191 -0.65524 -1.82579 -0.53550 7 3PX -0.25155 -0.51230 0.09897 -1.52231 0.81530 8 3PY 0.51608 0.16401 0.99294 0.39518 0.35821 9 3PZ -0.15040 -1.02412 -0.23880 0.81850 -0.28523 10 4XX -0.01451 0.01067 -0.00430 0.02371 -0.05556 11 4YY -0.01456 -0.00424 0.00649 -0.00606 -0.01535 12 4ZZ 0.00414 0.00221 -0.00332 -0.00701 0.01361 13 4XY -0.00233 0.00288 -0.00357 0.00159 -0.03884 14 4XZ -0.01124 0.01037 0.00040 -0.02062 0.03445 15 4YZ -0.00035 -0.00564 0.01662 0.01679 -0.02905 16 2 C 1S 0.09726 -0.00567 -0.06010 -0.09481 -0.02539 17 2S -0.13617 0.00591 0.08581 0.09668 0.15801 18 2PX -0.16763 0.15043 0.05954 -0.28599 0.54922 19 2PY -0.11111 0.10334 -0.28751 -0.03171 -0.31901 20 2PZ -0.06538 0.29251 -0.15935 0.20462 -0.08563 21 3S -1.46721 -0.01192 0.65524 1.82579 -0.53550 22 3PX -0.25155 0.51230 0.09898 -1.52231 -0.81530 23 3PY -0.51607 0.16403 -0.99294 -0.39518 0.35820 24 3PZ -0.15040 1.02412 -0.23878 0.81850 0.28524 25 4XX 0.01451 0.01067 0.00430 -0.02371 -0.05556 26 4YY 0.01456 -0.00424 -0.00649 0.00606 -0.01535 27 4ZZ -0.00414 0.00221 0.00332 0.00701 0.01361 28 4XY -0.00233 -0.00288 -0.00357 0.00159 0.03884 29 4XZ 0.01124 0.01037 -0.00040 0.02062 0.03445 30 4YZ -0.00035 0.00564 0.01662 0.01679 0.02905 31 3 H 1S 0.00566 0.02320 -0.00883 -0.06009 0.10683 32 2S -0.28903 1.18518 0.91408 -0.21107 0.12546 33 3PX -0.00744 0.00406 0.00659 -0.01118 0.00899 34 3PY 0.00139 -0.00216 0.01055 0.00627 -0.00895 35 3PZ -0.00202 0.00195 0.00537 0.00056 -0.01142 36 4 H 1S -0.07706 -0.00426 0.01441 -0.06118 0.04180 37 2S -1.44093 -0.85434 -0.58190 -0.22234 -0.05027 38 3PX 0.00229 -0.00585 0.00216 -0.01301 0.01223 39 3PY -0.00701 -0.00800 0.00498 0.00141 -0.00340 40 3PZ 0.00099 -0.00638 0.00713 0.01386 -0.02119 41 5 H 1S -0.00566 0.02320 0.00883 0.06009 0.10683 42 2S 0.28903 1.18519 -0.91406 0.21106 0.12546 43 3PX -0.00744 -0.00406 0.00659 -0.01118 -0.00898 44 3PY -0.00139 -0.00216 -0.01055 -0.00627 -0.00895 45 3PZ -0.00202 -0.00195 0.00537 0.00056 0.01142 46 6 H 1S 0.07706 -0.00426 -0.01441 0.06118 0.04181 47 2S 1.44093 -0.85435 0.58189 0.22235 -0.05026 48 3PX 0.00229 0.00585 0.00216 -0.01301 -0.01223 49 3PY 0.00701 -0.00800 -0.00498 -0.00141 -0.00340 50 3PZ 0.00099 0.00638 0.00713 0.01386 0.02119 51 7 F 1S 0.02073 0.02565 -0.05061 -0.01089 -0.00436 52 2S -0.03935 -0.01840 0.01789 -0.04071 -0.07934 53 2PX -0.06129 0.00147 0.06735 0.10584 -0.14202 54 2PY -0.11258 -0.10335 0.12045 0.00618 -0.12575 55 2PZ -0.00447 0.04172 0.10794 -0.03110 0.00261 56 3S -0.17143 -0.32815 0.66072 0.24313 0.39976 57 3PX -0.05389 -0.02812 0.17946 0.21762 -0.03168 58 3PY -0.15542 -0.19556 0.20075 0.02114 0.07910 59 3PZ -0.00572 0.04971 0.18592 -0.06158 0.09236 60 4XX 0.00221 0.00929 -0.03145 -0.01964 -0.03907 61 4YY 0.00617 0.01343 -0.03535 -0.03166 0.01014 62 4ZZ 0.00552 0.01862 -0.04457 -0.02505 -0.03169 63 4XY 0.00366 -0.00412 0.00598 -0.00397 0.04520 64 4XZ -0.00328 -0.00465 -0.00196 -0.00907 0.02654 65 4YZ 0.00357 -0.00568 0.00094 0.00643 0.02902 66 8 F 1S -0.02073 0.02565 0.05061 0.01089 -0.00436 67 2S 0.03935 -0.01840 -0.01789 0.04071 -0.07934 68 2PX -0.06129 -0.00148 0.06735 0.10584 0.14202 69 2PY 0.11258 -0.10335 -0.12045 -0.00618 -0.12574 70 2PZ -0.00447 -0.04172 0.10794 -0.03110 -0.00261 71 3S 0.17143 -0.32814 -0.66073 -0.24313 0.39976 72 3PX -0.05389 0.02812 0.17946 0.21762 0.03168 73 3PY 0.15542 -0.19556 -0.20075 -0.02114 0.07909 74 3PZ -0.00572 -0.04972 0.18592 -0.06158 -0.09236 75 4XX -0.00221 0.00929 0.03145 0.01964 -0.03907 76 4YY -0.00617 0.01343 0.03535 0.03166 0.01014 77 4ZZ -0.00552 0.01861 0.04457 0.02505 -0.03169 78 4XY 0.00366 0.00412 0.00598 -0.00397 -0.04520 79 4XZ 0.00328 -0.00465 0.00196 0.00907 0.02654 80 4YZ 0.00357 0.00568 0.00094 0.00643 -0.02902 26 27 28 29 30 V V V V V Eigenvalues -- 0.52197 0.53602 0.57783 0.63003 0.65090 1 1 C 1S 0.02003 -0.00608 0.02734 0.02534 -0.00959 2 2S -0.27461 0.23107 -0.21388 -0.11531 0.07069 3 2PX 0.22055 0.05999 -0.69540 -0.17680 0.22889 4 2PY 0.54282 -0.38372 0.17668 -0.27932 -0.31022 5 2PZ 0.31884 -0.47352 0.15291 0.37265 0.42526 6 3S 0.43159 0.04727 0.98792 0.41765 0.03688 7 3PX -0.17208 -0.06282 1.53536 0.54129 -0.83692 8 3PY -1.02661 0.55280 -0.82958 1.07506 0.56946 9 3PZ -0.54602 1.00935 -0.47742 -0.90151 -1.50112 10 4XX 0.00701 0.04364 0.07982 -0.01491 0.02632 11 4YY 0.01364 -0.03366 -0.01995 -0.05721 -0.03855 12 4ZZ 0.00790 0.01751 -0.03672 0.07587 0.01922 13 4XY 0.03696 -0.03057 -0.01230 0.00614 0.04022 14 4XZ 0.02140 -0.05464 -0.02889 -0.05195 0.00454 15 4YZ 0.01579 0.01375 -0.03102 0.00650 0.00401 16 2 C 1S -0.02003 -0.00608 -0.02734 -0.02534 -0.00959 17 2S 0.27461 0.23107 0.21388 0.11531 0.07069 18 2PX 0.22055 -0.05999 -0.69540 -0.17681 -0.22889 19 2PY -0.54283 -0.38371 -0.17668 0.27932 -0.31022 20 2PZ 0.31884 0.47352 0.15291 0.37265 -0.42526 21 3S -0.43160 0.04727 -0.98792 -0.41765 0.03688 22 3PX -0.17209 0.06283 1.53536 0.54130 0.83692 23 3PY 1.02661 0.55279 0.82958 -1.07505 0.56947 24 3PZ -0.54602 -1.00935 -0.47742 -0.90150 1.50113 25 4XX -0.00701 0.04364 -0.07982 0.01491 0.02632 26 4YY -0.01364 -0.03366 0.01995 0.05721 -0.03855 27 4ZZ -0.00790 0.01751 0.03672 -0.07587 0.01922 28 4XY 0.03696 0.03057 -0.01230 0.00614 -0.04022 29 4XZ -0.02140 -0.05464 0.02889 0.05195 0.00454 30 4YZ 0.01579 -0.01375 -0.03102 0.00650 -0.00401 31 3 H 1S 0.16791 -0.08570 -0.03365 0.40377 0.08932 32 2S 0.10508 -0.24615 0.17631 0.28985 0.68468 33 3PX -0.01119 -0.03692 -0.01026 -0.02755 0.01483 34 3PY 0.00727 0.00937 -0.01961 0.02506 0.01595 35 3PZ -0.00386 0.03664 0.00343 0.00017 -0.04724 36 4 H 1S -0.00475 -0.16253 0.20703 -0.17082 -0.27606 37 2S 0.10821 -0.02645 0.51015 -0.21969 -0.47882 38 3PX 0.02913 -0.00454 -0.00495 -0.01996 -0.02917 39 3PY -0.00727 0.00790 -0.02133 0.01798 0.00859 40 3PZ -0.01323 0.00520 0.00398 -0.01087 -0.02598 41 5 H 1S -0.16791 -0.08570 0.03365 -0.40377 0.08932 42 2S -0.10508 -0.24615 -0.17630 -0.28984 0.68469 43 3PX -0.01119 0.03692 -0.01026 -0.02755 -0.01483 44 3PY -0.00727 0.00937 0.01961 -0.02506 0.01595 45 3PZ -0.00386 -0.03664 0.00343 0.00017 0.04724 46 6 H 1S 0.00475 -0.16253 -0.20703 0.17082 -0.27606 47 2S -0.10821 -0.02645 -0.51015 0.21968 -0.47883 48 3PX 0.02913 0.00454 -0.00495 -0.01996 0.02917 49 3PY 0.00727 0.00790 0.02133 -0.01798 0.00859 50 3PZ -0.01323 -0.00520 0.00398 -0.01087 0.02598 51 7 F 1S 0.00996 -0.00843 0.00370 -0.01512 0.01156 52 2S 0.14789 0.01461 0.17818 -0.00179 0.07386 53 2PX 0.14922 -0.00224 0.03103 -0.08198 0.18597 54 2PY 0.14609 -0.13770 0.02201 -0.05797 -0.14129 55 2PZ 0.08320 -0.10301 -0.08914 0.17074 0.05369 56 3S -0.69723 0.29793 -0.37710 0.33315 -0.35962 57 3PX -0.10496 0.11688 -0.13733 0.08253 -0.02808 58 3PY -0.08289 0.07346 0.03705 0.05032 -0.12750 59 3PZ -0.03155 -0.05055 0.02210 0.11401 0.06698 60 4XX 0.03053 0.01381 0.02557 -0.00568 0.01343 61 4YY 0.02389 0.03811 0.11120 -0.00704 0.04069 62 4ZZ 0.08428 -0.01105 0.08731 -0.00950 0.05422 63 4XY -0.05699 0.05721 -0.01536 0.01919 -0.00808 64 4XZ -0.02730 0.00577 0.02159 -0.00595 0.01439 65 4YZ -0.04012 0.02408 0.02381 0.01501 0.00540 66 8 F 1S -0.00996 -0.00843 -0.00370 0.01512 0.01156 67 2S -0.14790 0.01462 -0.17818 0.00179 0.07386 68 2PX 0.14922 0.00224 0.03103 -0.08199 -0.18597 69 2PY -0.14610 -0.13770 -0.02201 0.05797 -0.14129 70 2PZ 0.08321 0.10301 -0.08914 0.17074 -0.05369 71 3S 0.69723 0.29793 0.37710 -0.33316 -0.35961 72 3PX -0.10496 -0.11688 -0.13733 0.08253 0.02808 73 3PY 0.08289 0.07346 -0.03705 -0.05032 -0.12750 74 3PZ -0.03155 0.05056 0.02210 0.11401 -0.06698 75 4XX -0.03053 0.01381 -0.02557 0.00568 0.01343 76 4YY -0.02389 0.03811 -0.11120 0.00704 0.04069 77 4ZZ -0.08428 -0.01105 -0.08731 0.00950 0.05422 78 4XY -0.05699 -0.05721 -0.01536 0.01919 0.00808 79 4XZ 0.02730 0.00577 -0.02159 0.00595 0.01439 80 4YZ -0.04012 -0.02408 0.02381 0.01501 -0.00540 31 32 33 34 35 V V V V V Eigenvalues -- 0.76023 0.81170 0.83583 0.88339 0.92037 1 1 C 1S -0.04795 0.00441 -0.02019 0.03071 -0.03261 2 2S -0.04683 0.00545 0.00047 -0.83787 -1.23709 3 2PX -0.29321 -0.16680 0.04720 0.09261 -0.00172 4 2PY 0.22021 0.29695 -0.20794 -0.21591 -0.29399 5 2PZ -0.01028 -0.49129 0.31510 -0.25026 -0.13143 6 3S 0.07251 -0.16910 0.01955 1.97805 2.67390 7 3PX 0.33048 0.18021 -0.11527 -0.23366 -0.31223 8 3PY -0.28577 -0.65354 0.46450 0.22188 0.60335 9 3PZ 0.35145 1.03855 -0.31595 0.45917 0.44736 10 4XX 0.00005 -0.05552 0.00843 -0.04685 -0.12643 11 4YY -0.07072 -0.10768 0.11424 0.02946 0.00230 12 4ZZ -0.02927 0.15779 -0.17379 0.03528 -0.01968 13 4XY 0.12276 0.03964 -0.06025 -0.04931 -0.00846 14 4XZ -0.02456 -0.02140 -0.05834 0.01132 0.05669 15 4YZ 0.03226 0.03963 0.02256 -0.06341 0.00736 16 2 C 1S -0.04795 -0.00441 -0.02019 -0.03071 -0.03261 17 2S -0.04683 -0.00545 0.00047 0.83788 -1.23709 18 2PX 0.29321 -0.16681 -0.04720 0.09261 0.00172 19 2PY 0.22021 -0.29695 -0.20794 0.21591 -0.29399 20 2PZ 0.01028 -0.49129 -0.31510 -0.25026 0.13143 21 3S 0.07251 0.16909 0.01955 -1.97806 2.67390 22 3PX -0.33048 0.18021 0.11527 -0.23366 0.31222 23 3PY -0.28577 0.65354 0.46449 -0.22188 0.60335 24 3PZ -0.35144 1.03855 0.31594 0.45917 -0.44735 25 4XX 0.00005 0.05552 0.00843 0.04685 -0.12643 26 4YY -0.07072 0.10768 0.11424 -0.02946 0.00230 27 4ZZ -0.02927 -0.15779 -0.17379 -0.03528 -0.01968 28 4XY -0.12276 0.03964 0.06025 -0.04931 0.00846 29 4XZ -0.02456 0.02140 -0.05834 -0.01132 0.05669 30 4YZ -0.03226 0.03963 -0.02256 -0.06341 -0.00736 31 3 H 1S -0.30463 0.44492 -0.71914 0.39317 0.07972 32 2S -0.18290 -1.30116 0.93057 -1.06824 -0.99711 33 3PX -0.01690 0.01735 -0.00944 0.00958 0.01476 34 3PY 0.01987 0.01738 0.00443 -0.03518 0.00861 35 3PZ -0.02092 0.06393 -0.06415 0.06466 0.03012 36 4 H 1S -0.67545 -0.41553 0.23016 0.53791 0.04603 37 2S 0.76195 1.09600 -0.74357 -1.03079 -1.15559 38 3PX 0.04677 0.01936 0.00337 -0.03633 0.01548 39 3PY -0.05459 -0.05218 0.04268 0.05487 0.04567 40 3PZ 0.02412 0.00639 0.04208 -0.02248 -0.02506 41 5 H 1S -0.30463 -0.44492 -0.71915 -0.39317 0.07972 42 2S -0.18290 1.30116 0.93057 1.06824 -0.99711 43 3PX 0.01690 0.01735 0.00944 0.00958 -0.01476 44 3PY 0.01987 -0.01738 0.00443 0.03518 0.00861 45 3PZ 0.02092 0.06393 0.06414 0.06466 -0.03012 46 6 H 1S -0.67545 0.41553 0.23016 -0.53791 0.04603 47 2S 0.76196 -1.09600 -0.74356 1.03079 -1.15559 48 3PX -0.04677 0.01936 -0.00337 -0.03633 -0.01548 49 3PY -0.05459 0.05218 0.04268 -0.05487 0.04567 50 3PZ -0.02412 0.00639 -0.04208 -0.02248 0.02506 51 7 F 1S -0.00217 -0.00499 -0.00995 0.00392 -0.00541 52 2S -0.37418 0.04432 -0.12722 0.04069 -0.34112 53 2PX -0.01033 0.02159 -0.06527 0.02399 0.04000 54 2PY 0.00226 -0.04026 0.05066 0.08762 0.05763 55 2PZ -0.01048 0.02011 -0.07218 0.00649 0.02421 56 3S 0.57580 -0.00744 0.33314 -0.23853 0.41472 57 3PX -0.06818 0.02279 0.09178 -0.03923 -0.05643 58 3PY -0.04228 0.09369 -0.02931 -0.11115 -0.16807 59 3PZ -0.04289 -0.09176 0.04756 -0.06125 -0.07921 60 4XX -0.17430 0.00049 -0.04559 0.02791 -0.11099 61 4YY -0.14435 0.05783 -0.11085 -0.01466 -0.18159 62 4ZZ -0.14850 -0.02250 -0.02805 0.02766 -0.14489 63 4XY -0.02894 0.01212 0.00637 -0.01434 -0.02009 64 4XZ -0.02126 -0.02458 0.02151 -0.00615 -0.02605 65 4YZ 0.00112 -0.01663 0.03173 -0.01842 -0.03467 66 8 F 1S -0.00217 0.00499 -0.00995 -0.00392 -0.00541 67 2S -0.37418 -0.04432 -0.12722 -0.04069 -0.34112 68 2PX 0.01033 0.02159 0.06527 0.02399 -0.04000 69 2PY 0.00226 0.04026 0.05066 -0.08762 0.05763 70 2PZ 0.01048 0.02011 0.07218 0.00649 -0.02421 71 3S 0.57580 0.00744 0.33314 0.23853 0.41472 72 3PX 0.06818 0.02279 -0.09179 -0.03923 0.05643 73 3PY -0.04228 -0.09369 -0.02931 0.11115 -0.16807 74 3PZ 0.04289 -0.09176 -0.04756 -0.06125 0.07921 75 4XX -0.17430 -0.00049 -0.04559 -0.02791 -0.11099 76 4YY -0.14435 -0.05783 -0.11085 0.01466 -0.18159 77 4ZZ -0.14850 0.02250 -0.02805 -0.02766 -0.14489 78 4XY 0.02894 0.01212 -0.00637 -0.01434 0.02009 79 4XZ -0.02126 0.02458 0.02151 0.00615 -0.02605 80 4YZ -0.00112 -0.01663 -0.03173 -0.01842 0.03467 36 37 38 39 40 V V V V V Eigenvalues -- 1.05918 1.14359 1.17385 1.18194 1.31502 1 1 C 1S -0.03604 0.02656 0.01978 0.01778 -0.10364 2 2S -0.51847 0.42007 0.23623 0.26966 -1.19612 3 2PX -0.18201 -0.01571 -0.06411 -0.00398 0.00699 4 2PY -0.09939 -0.11207 0.05961 -0.06012 -0.03098 5 2PZ -0.03227 -0.06752 -0.00319 -0.02642 0.03781 6 3S 2.18906 -0.77873 -0.91804 -0.34814 4.55392 7 3PX 1.01193 0.12878 -0.19569 0.02595 1.42456 8 3PY 0.19415 -0.01354 -0.08646 0.04163 0.37686 9 3PZ -0.31703 -0.13407 0.16102 0.16756 -0.66737 10 4XX 0.05339 0.00604 -0.18130 0.04289 -0.12055 11 4YY 0.00136 0.11841 0.12800 0.02906 -0.03493 12 4ZZ -0.06266 -0.00166 0.09213 0.02154 -0.00166 13 4XY 0.07552 0.18382 0.05099 -0.11449 0.01837 14 4XZ 0.06268 0.00363 -0.21708 0.01838 -0.13946 15 4YZ 0.09749 -0.09506 0.05712 0.24836 0.01364 16 2 C 1S 0.03604 0.02656 -0.01978 0.01778 0.10364 17 2S 0.51847 0.42007 -0.23624 0.26966 1.19612 18 2PX -0.18201 0.01571 -0.06411 0.00398 0.00699 19 2PY 0.09939 -0.11207 -0.05961 -0.06012 0.03098 20 2PZ -0.03227 0.06752 -0.00319 0.02642 0.03781 21 3S -2.18906 -0.77873 0.91805 -0.34813 -4.55392 22 3PX 1.01193 -0.12878 -0.19569 -0.02596 1.42456 23 3PY -0.19415 -0.01354 0.08646 0.04163 -0.37686 24 3PZ -0.31703 0.13407 0.16102 -0.16756 -0.66737 25 4XX -0.05339 0.00604 0.18130 0.04289 0.12055 26 4YY -0.00136 0.11841 -0.12800 0.02906 0.03493 27 4ZZ 0.06266 -0.00166 -0.09213 0.02153 0.00166 28 4XY 0.07552 -0.18382 0.05099 0.11449 0.01837 29 4XZ -0.06268 0.00363 0.21708 0.01838 0.13946 30 4YZ 0.09749 0.09506 0.05713 -0.24836 0.01364 31 3 H 1S -0.14415 0.11860 0.03242 0.02466 -0.33072 32 2S -0.09126 0.21510 0.00477 0.01563 -0.27432 33 3PX 0.03395 -0.01379 -0.09198 0.01492 -0.04891 34 3PY 0.03878 -0.05669 0.00311 0.11934 0.02495 35 3PZ 0.00852 -0.00030 -0.00106 0.01255 -0.00245 36 4 H 1S -0.18706 0.15268 0.03232 0.03958 -0.37657 37 2S -0.03941 0.14220 0.23230 0.07071 -0.40579 38 3PX -0.01112 0.04827 0.08409 -0.04373 0.04301 39 3PY -0.00051 0.02621 0.06257 0.00223 0.04171 40 3PZ 0.01843 -0.04100 0.06754 0.09399 0.02094 41 5 H 1S 0.14415 0.11860 -0.03242 0.02466 0.33072 42 2S 0.09126 0.21510 -0.00478 0.01563 0.27431 43 3PX 0.03395 0.01379 -0.09198 -0.01492 -0.04891 44 3PY -0.03878 -0.05669 -0.00311 0.11934 -0.02495 45 3PZ 0.00852 0.00030 -0.00106 -0.01256 -0.00245 46 6 H 1S 0.18706 0.15268 -0.03232 0.03958 0.37657 47 2S 0.03941 0.14220 -0.23230 0.07071 0.40579 48 3PX -0.01112 -0.04827 0.08409 0.04374 0.04301 49 3PY 0.00051 0.02621 -0.06257 0.00223 -0.04171 50 3PZ 0.01843 0.04100 0.06754 -0.09399 0.02094 51 7 F 1S -0.03549 -0.02788 -0.01314 -0.02071 0.01385 52 2S -0.90303 -0.56479 -0.20850 -0.35277 0.03336 53 2PX 0.20368 0.30906 -0.27980 0.04550 -0.06632 54 2PY 0.20221 0.33564 0.41122 0.15019 -0.19627 55 2PZ 0.19169 -0.13194 -0.11465 0.47781 -0.28933 56 3S 1.60431 1.17131 0.48723 0.78042 -0.39299 57 3PX -0.33607 -0.38129 0.31201 -0.06288 -0.05536 58 3PY -0.31861 -0.41199 -0.40511 -0.17978 0.16440 59 3PZ -0.21108 0.11188 0.11258 -0.53066 0.37831 60 4XX -0.43729 -0.30102 -0.04648 -0.12681 0.00216 61 4YY -0.38434 -0.26005 -0.17559 -0.14353 -0.01233 62 4ZZ -0.40362 -0.23289 -0.06532 -0.23239 0.12216 63 4XY -0.03069 0.03069 0.04891 0.04751 -0.06623 64 4XZ 0.00900 0.05086 -0.00503 -0.01590 0.03564 65 4YZ -0.03003 0.03745 0.01927 -0.00752 -0.11856 66 8 F 1S 0.03549 -0.02788 0.01314 -0.02071 -0.01385 67 2S 0.90303 -0.56479 0.20850 -0.35276 -0.03336 68 2PX 0.20368 -0.30906 -0.27980 -0.04550 -0.06632 69 2PY -0.20221 0.33564 -0.41122 0.15019 0.19627 70 2PZ 0.19169 0.13194 -0.11465 -0.47781 -0.28933 71 3S -1.60431 1.17131 -0.48724 0.78042 0.39299 72 3PX -0.33607 0.38129 0.31201 0.06288 -0.05536 73 3PY 0.31861 -0.41199 0.40511 -0.17978 -0.16440 74 3PZ -0.21108 -0.11188 0.11258 0.53066 0.37831 75 4XX 0.43729 -0.30102 0.04648 -0.12681 -0.00216 76 4YY 0.38434 -0.26005 0.17559 -0.14353 0.01233 77 4ZZ 0.40362 -0.23289 0.06532 -0.23238 -0.12216 78 4XY -0.03069 -0.03069 0.04891 -0.04751 -0.06623 79 4XZ -0.00900 0.05086 0.00503 -0.01590 -0.03564 80 4YZ -0.03003 -0.03745 0.01927 0.00752 -0.11856 41 42 43 44 45 V V V V V Eigenvalues -- 1.35955 1.37813 1.38846 1.41585 1.60650 1 1 C 1S -0.02841 0.00368 0.00235 -0.00104 -0.02719 2 2S -0.32100 -0.02804 -0.06807 -0.02445 -0.21547 3 2PX 0.00367 0.08592 0.02185 0.04839 0.09509 4 2PY 0.11539 -0.13050 -0.03064 -0.07302 -0.10848 5 2PZ -0.04964 0.06991 -0.06100 0.06164 -0.08486 6 3S 0.77518 0.28351 0.26244 0.08379 1.14741 7 3PX 0.06404 -0.54998 -0.06514 -0.12102 -0.06082 8 3PY -0.33571 0.35762 -0.03860 0.44845 0.54809 9 3PZ 0.23972 -0.54533 0.32482 -0.31110 -0.08800 10 4XX 0.08934 0.07166 -0.00388 0.18772 0.05223 11 4YY -0.07183 -0.10019 0.08677 -0.19083 0.00089 12 4ZZ -0.07950 0.05169 -0.07279 0.00331 -0.05549 13 4XY -0.03626 0.06896 0.19911 -0.02155 0.19223 14 4XZ 0.07315 -0.00259 -0.11988 0.23517 -0.01280 15 4YZ -0.02363 -0.01228 -0.25903 0.02245 -0.32931 16 2 C 1S 0.02841 0.00368 0.00235 0.00104 0.02719 17 2S 0.32100 -0.02804 -0.06807 0.02445 0.21547 18 2PX 0.00367 -0.08592 -0.02185 0.04839 0.09509 19 2PY -0.11539 -0.13050 -0.03064 0.07302 0.10848 20 2PZ -0.04964 -0.06991 0.06100 0.06164 -0.08486 21 3S -0.77518 0.28350 0.26243 -0.08379 -1.14740 22 3PX 0.06404 0.54998 0.06514 -0.12102 -0.06083 23 3PY 0.33570 0.35762 -0.03861 -0.44845 -0.54809 24 3PZ 0.23972 0.54533 -0.32482 -0.31110 -0.08801 25 4XX -0.08935 0.07166 -0.00388 -0.18772 -0.05222 26 4YY 0.07183 -0.10019 0.08677 0.19083 -0.00089 27 4ZZ 0.07950 0.05169 -0.07279 -0.00331 0.05549 28 4XY -0.03626 -0.06896 -0.19911 -0.02155 0.19223 29 4XZ -0.07315 -0.00259 -0.11988 -0.23517 0.01280 30 4YZ -0.02363 0.01228 0.25903 0.02245 -0.32931 31 3 H 1S -0.13638 0.08143 0.01606 0.06267 -0.04698 32 2S -0.21654 0.19920 -0.22509 0.16517 -0.11880 33 3PX 0.03697 -0.04793 -0.07861 0.06495 -0.05973 34 3PY -0.02792 0.04304 -0.11390 0.04642 -0.05155 35 3PZ 0.00943 -0.00373 0.01264 -0.01341 0.00267 36 4 H 1S -0.05525 -0.04929 0.04733 -0.04457 -0.23867 37 2S 0.08121 -0.39299 -0.03196 -0.26729 -0.34403 38 3PX -0.06080 -0.03798 0.05586 -0.08312 0.15085 39 3PY -0.04082 0.00410 0.02962 -0.04613 0.03446 40 3PZ 0.02213 -0.05043 -0.04017 -0.07888 -0.14917 41 5 H 1S 0.13638 0.08143 0.01606 -0.06267 0.04698 42 2S 0.21654 0.19920 -0.22509 -0.16517 0.11879 43 3PX 0.03697 0.04793 0.07861 0.06495 -0.05974 44 3PY 0.02792 0.04304 -0.11390 -0.04642 0.05155 45 3PZ 0.00943 0.00373 -0.01264 -0.01341 0.00267 46 6 H 1S 0.05525 -0.04929 0.04733 0.04457 0.23867 47 2S -0.08121 -0.39299 -0.03196 0.26729 0.34403 48 3PX -0.06080 0.03798 -0.05586 -0.08312 0.15085 49 3PY 0.04082 0.00410 0.02962 0.04613 -0.03446 50 3PZ 0.02213 0.05043 0.04017 -0.07888 -0.14917 51 7 F 1S 0.00741 0.00673 0.00368 -0.00038 0.01346 52 2S -0.02631 0.11101 0.02456 -0.03538 0.31692 53 2PX -0.49422 -0.43165 -0.10873 -0.13195 0.07035 54 2PY -0.04094 0.38359 -0.10535 0.22192 0.15288 55 2PZ 0.31127 -0.03862 0.38208 -0.34657 0.01299 56 3S -0.14594 -0.30662 -0.07906 0.09586 -0.62449 57 3PX 0.60998 0.61494 0.14656 0.20735 -0.07462 58 3PY 0.04676 -0.60860 0.13184 -0.34515 -0.30714 59 3PZ -0.44263 0.06852 -0.57969 0.52848 -0.06020 60 4XX -0.09576 -0.10662 -0.06808 -0.11076 -0.16969 61 4YY 0.04612 0.19847 -0.07408 0.21153 0.23149 62 4ZZ 0.07790 0.02892 0.18102 -0.12855 0.26510 63 4XY -0.11843 -0.03652 -0.06283 -0.02144 -0.06347 64 4XZ 0.01799 -0.02809 0.09999 -0.14175 0.08187 65 4YZ -0.01154 0.01834 0.14808 -0.07310 0.24616 66 8 F 1S -0.00741 0.00673 0.00368 0.00038 -0.01346 67 2S 0.02631 0.11101 0.02456 0.03538 -0.31692 68 2PX -0.49422 0.43165 0.10873 -0.13195 0.07035 69 2PY 0.04094 0.38359 -0.10535 -0.22192 -0.15288 70 2PZ 0.31127 0.03862 -0.38209 -0.34657 0.01299 71 3S 0.14593 -0.30662 -0.07906 -0.09586 0.62449 72 3PX 0.60998 -0.61494 -0.14656 0.20735 -0.07461 73 3PY -0.04676 -0.60860 0.13184 0.34515 0.30714 74 3PZ -0.44263 -0.06853 0.57969 0.52848 -0.06020 75 4XX 0.09576 -0.10662 -0.06808 0.11076 0.16969 76 4YY -0.04612 0.19847 -0.07408 -0.21153 -0.23148 77 4ZZ -0.07790 0.02892 0.18102 0.12855 -0.26510 78 4XY -0.11843 0.03652 0.06283 -0.02144 -0.06347 79 4XZ -0.01799 -0.02809 0.09999 0.14175 -0.08187 80 4YZ -0.01154 -0.01834 -0.14809 -0.07310 0.24616 46 47 48 49 50 V V V V V Eigenvalues -- 1.61704 1.73505 1.75627 1.79446 1.82826 1 1 C 1S -0.00274 -0.04349 0.02564 0.00029 0.00476 2 2S -0.18867 -0.45582 -0.05374 -0.09008 0.06522 3 2PX -0.07678 0.03813 -0.18431 -0.03654 0.00043 4 2PY -0.02657 -0.07537 -0.00359 -0.01848 0.03053 5 2PZ -0.06445 -0.01773 0.11284 0.04114 -0.01496 6 3S 0.35248 2.19953 -0.54538 0.11883 -0.29633 7 3PX 0.36410 0.02468 0.40090 -0.16462 0.01685 8 3PY -0.11438 -0.46873 0.06643 0.10028 -0.27016 9 3PZ 0.73941 -0.21054 -0.32367 -0.46934 0.15574 10 4XX 0.32899 -0.03432 0.24964 0.08271 -0.01157 11 4YY -0.23688 0.00909 -0.17917 0.16721 -0.10243 12 4ZZ -0.09593 0.01554 -0.02710 -0.24225 0.11216 13 4XY 0.01888 -0.04923 -0.04944 -0.06588 0.13696 14 4XZ 0.23666 0.03397 -0.35829 -0.07623 -0.00339 15 4YZ -0.08334 0.15953 0.06150 0.02845 0.09258 16 2 C 1S -0.00274 0.04349 0.02564 0.00029 -0.00476 17 2S -0.18868 0.45582 -0.05374 -0.09008 -0.06522 18 2PX 0.07678 0.03813 0.18431 0.03654 0.00043 19 2PY -0.02658 0.07537 -0.00359 -0.01849 -0.03052 20 2PZ 0.06445 -0.01773 -0.11284 -0.04114 -0.01496 21 3S 0.35250 -2.19953 -0.54535 0.11884 0.29633 22 3PX -0.36410 0.02468 -0.40090 0.16462 0.01685 23 3PY -0.11437 0.46873 0.06642 0.10028 0.27016 24 3PZ -0.73941 -0.21053 0.32367 0.46934 0.15574 25 4XX 0.32899 0.03432 0.24963 0.08271 0.01157 26 4YY -0.23688 -0.00909 -0.17917 0.16721 0.10243 27 4ZZ -0.09593 -0.01554 -0.02710 -0.24225 -0.11216 28 4XY -0.01888 -0.04923 0.04944 0.06588 0.13696 29 4XZ 0.23666 -0.03398 -0.35829 -0.07623 0.00339 30 4YZ 0.08335 0.15953 -0.06150 -0.02845 0.09258 31 3 H 1S -0.17245 -0.20567 0.20249 0.23526 -0.09004 32 2S -0.36117 -0.18407 0.13812 0.11651 -0.00905 33 3PX 0.27066 -0.10632 -0.13305 0.00958 0.04629 34 3PY -0.06602 0.02041 0.04755 0.06968 -0.03089 35 3PZ -0.01793 -0.00505 0.06078 0.07926 -0.03372 36 4 H 1S 0.13704 -0.09996 0.18320 -0.16604 0.21047 37 2S 0.06895 -0.23552 0.01793 -0.11368 0.09992 38 3PX -0.12763 -0.10300 -0.00163 -0.00185 0.00157 39 3PY -0.04112 -0.04161 0.06541 -0.06069 0.08438 40 3PZ 0.03671 0.06318 -0.01463 -0.03153 0.04497 41 5 H 1S -0.17245 0.20567 0.20249 0.23526 0.09004 42 2S -0.36117 0.18408 0.13812 0.11651 0.00905 43 3PX -0.27066 -0.10632 0.13305 -0.00958 0.04629 44 3PY -0.06602 -0.02041 0.04755 0.06968 0.03089 45 3PZ 0.01793 -0.00505 -0.06078 -0.07926 -0.03372 46 6 H 1S 0.13704 0.09996 0.18320 -0.16604 -0.21047 47 2S 0.06895 0.23552 0.01793 -0.11368 -0.09992 48 3PX 0.12763 -0.10300 0.00164 0.00185 0.00157 49 3PY -0.04112 0.04162 0.06541 -0.06069 -0.08438 50 3PZ -0.03671 0.06318 0.01463 0.03153 0.04497 51 7 F 1S -0.00189 0.05597 -0.02281 0.00610 -0.00142 52 2S 0.06173 0.90592 -0.26071 0.12498 -0.06843 53 2PX 0.13230 0.06439 0.06941 -0.00867 -0.00184 54 2PY -0.02113 0.17837 -0.01298 0.05441 -0.09059 55 2PZ 0.05545 0.13816 -0.06393 -0.05713 0.03468 56 3S -0.01755 -2.24719 0.69969 -0.31559 0.10385 57 3PX -0.16521 -0.29115 -0.03814 -0.00772 -0.00827 58 3PY 0.05555 -0.51050 0.15618 -0.14117 0.11471 59 3PZ -0.14068 -0.30240 0.19101 0.08467 -0.08028 60 4XX -0.15707 0.18172 -0.03579 0.34017 -0.36343 61 4YY 0.21332 0.50347 -0.21130 0.08988 -0.09945 62 4ZZ -0.01566 0.29252 -0.05360 -0.32046 0.38294 63 4XY -0.12137 0.25075 -0.08189 -0.30701 0.32374 64 4XZ -0.07716 0.25948 -0.34844 0.29155 -0.34093 65 4YZ 0.18503 -0.20428 0.19309 0.19672 -0.04703 66 8 F 1S -0.00189 -0.05597 -0.02281 0.00610 0.00142 67 2S 0.06173 -0.90592 -0.26070 0.12498 0.06843 68 2PX -0.13230 0.06439 -0.06941 0.00867 -0.00184 69 2PY -0.02113 -0.17837 -0.01298 0.05441 0.09059 70 2PZ -0.05545 0.13817 0.06393 0.05713 0.03468 71 3S -0.01755 2.24720 0.69966 -0.31560 -0.10386 72 3PX 0.16521 -0.29115 0.03814 0.00772 -0.00827 73 3PY 0.05555 0.51050 0.15618 -0.14117 -0.11471 74 3PZ 0.14068 -0.30241 -0.19100 -0.08467 -0.08028 75 4XX -0.15707 -0.18172 -0.03579 0.34017 0.36343 76 4YY 0.21332 -0.50347 -0.21129 0.08989 0.09945 77 4ZZ -0.01566 -0.29252 -0.05359 -0.32046 -0.38294 78 4XY 0.12137 0.25075 0.08189 0.30701 0.32374 79 4XZ -0.07715 -0.25949 -0.34844 0.29155 0.34092 80 4YZ -0.18503 -0.20429 -0.19308 -0.19672 -0.04703 51 52 53 54 55 V V V V V Eigenvalues -- 1.84363 1.95134 1.96040 1.98411 1.98924 1 1 C 1S 0.02486 0.00202 -0.01992 -0.00063 -0.00900 2 2S 0.33712 -0.39945 -0.24869 0.01018 -0.14702 3 2PX 0.05126 -0.22009 0.09140 0.01349 -0.00594 4 2PY -0.01957 -0.02041 0.06360 0.04817 0.03625 5 2PZ -0.01368 0.03153 0.02528 -0.04366 -0.00560 6 3S -1.08857 0.54280 0.98115 -0.00841 0.51612 7 3PX 0.38299 0.19212 0.11608 -0.12169 0.02163 8 3PY 0.29146 0.06556 -0.66986 -0.03859 -0.01441 9 3PZ 0.18018 -0.02014 -0.29914 -0.20331 -0.20127 10 4XX 0.10447 0.21605 0.14510 0.01532 0.10543 11 4YY -0.04844 -0.14788 0.15225 0.06790 0.08678 12 4ZZ -0.04409 -0.00143 -0.26963 -0.07795 -0.18303 13 4XY -0.10714 -0.27902 0.27464 0.06829 0.01452 14 4XZ -0.02985 -0.20429 0.03907 0.06253 0.10204 15 4YZ -0.00428 -0.10441 0.36407 0.10700 0.08743 16 2 C 1S 0.02486 0.00202 0.01992 -0.00063 0.00900 17 2S 0.33712 -0.39946 0.24869 0.01018 0.14701 18 2PX -0.05126 0.22009 0.09140 -0.01350 -0.00594 19 2PY -0.01957 -0.02041 -0.06360 0.04817 -0.03625 20 2PZ 0.01368 -0.03153 0.02528 0.04366 -0.00560 21 3S -1.08857 0.54282 -0.98114 -0.00841 -0.51612 22 3PX -0.38299 -0.19212 0.11607 0.12169 0.02162 23 3PY 0.29146 0.06555 0.66986 -0.03859 0.01441 24 3PZ -0.18019 0.02014 -0.29914 0.20331 -0.20127 25 4XX 0.10447 0.21605 -0.14509 0.01532 -0.10543 26 4YY -0.04844 -0.14788 -0.15225 0.06790 -0.08678 27 4ZZ -0.04409 -0.00143 0.26963 -0.07795 0.18303 28 4XY 0.10714 0.27902 0.27465 -0.06830 0.01453 29 4XZ -0.02985 -0.20429 -0.03908 0.06252 -0.10204 30 4YZ 0.00428 0.10440 0.36407 -0.10700 0.08743 31 3 H 1S 0.15111 -0.00555 0.18658 0.16196 0.16020 32 2S 0.08697 -0.17479 -0.12715 -0.03075 -0.08885 33 3PX 0.01204 -0.06414 -0.08285 0.18858 0.07682 34 3PY 0.08866 -0.10834 0.02853 0.32171 0.27983 35 3PZ 0.04559 0.01632 0.14650 0.05865 0.11187 36 4 H 1S 0.13352 -0.16876 0.15988 -0.04236 -0.13151 37 2S 0.09463 -0.03408 -0.01952 0.03279 -0.00958 38 3PX 0.04587 -0.12449 0.12759 -0.17247 -0.14613 39 3PY 0.05606 -0.15204 0.16512 -0.11282 -0.17897 40 3PZ 0.08040 0.00113 0.09439 -0.10936 -0.17543 41 5 H 1S 0.15111 -0.00555 -0.18658 0.16196 -0.16020 42 2S 0.08697 -0.17480 0.12715 -0.03075 0.08884 43 3PX -0.01204 0.06414 -0.08285 -0.18858 0.07682 44 3PY 0.08866 -0.10834 -0.02853 0.32171 -0.27983 45 3PZ -0.04559 -0.01632 0.14650 -0.05865 0.11187 46 6 H 1S 0.13352 -0.16876 -0.15988 -0.04236 0.13151 47 2S 0.09463 -0.03408 0.01952 0.03279 0.00958 48 3PX -0.04587 0.12449 0.12759 0.17247 -0.14613 49 3PY 0.05606 -0.15204 -0.16512 -0.11281 0.17897 50 3PZ -0.08040 -0.00113 0.09439 0.10936 -0.17543 51 7 F 1S -0.04946 -0.01200 0.04389 0.01255 0.01424 52 2S -0.87165 0.38800 0.18130 -0.03595 0.08964 53 2PX -0.07225 0.16741 -0.08300 -0.08072 -0.06467 54 2PY -0.15536 0.21632 -0.16530 -0.00714 0.03417 55 2PZ -0.06742 0.04626 -0.05915 -0.10708 -0.11386 56 3S 2.05585 -0.53175 -0.93149 -0.09677 -0.34114 57 3PX 0.27111 -0.20692 -0.10158 0.07502 0.02683 58 3PY 0.45331 -0.22850 -0.02971 -0.06912 -0.14874 59 3PZ 0.19479 -0.01812 -0.03837 0.13972 0.14523 60 4XX -0.56602 -0.03254 0.06541 -0.00799 0.14098 61 4YY -0.20812 -0.01074 0.31898 -0.36743 -0.35724 62 4ZZ -0.11797 0.25097 -0.06275 0.41763 0.34302 63 4XY -0.30120 0.12467 -0.00764 0.09970 0.15004 64 4XZ 0.18449 0.25650 -0.00244 0.12244 0.16061 65 4YZ -0.26350 -0.17929 0.19388 0.20071 0.17785 66 8 F 1S -0.04946 -0.01200 -0.04389 0.01255 -0.01424 67 2S -0.87165 0.38801 -0.18130 -0.03595 -0.08963 68 2PX 0.07225 -0.16741 -0.08300 0.08072 -0.06467 69 2PY -0.15536 0.21632 0.16530 -0.00714 -0.03416 70 2PZ 0.06742 -0.04626 -0.05915 0.10708 -0.11386 71 3S 2.05585 -0.53177 0.93149 -0.09677 0.34113 72 3PX -0.27111 0.20692 -0.10158 -0.07502 0.02683 73 3PY 0.45331 -0.22850 0.02971 -0.06912 0.14874 74 3PZ -0.19479 0.01812 -0.03837 -0.13972 0.14523 75 4XX -0.56601 -0.03254 -0.06541 -0.00799 -0.14098 76 4YY -0.20812 -0.01073 -0.31898 -0.36742 0.35724 77 4ZZ -0.11797 0.25097 0.06276 0.41763 -0.34302 78 4XY 0.30121 -0.12467 -0.00764 -0.09970 0.15004 79 4XZ 0.18449 0.25650 0.00244 0.12244 -0.16061 80 4YZ 0.26350 0.17929 0.19388 -0.20071 0.17785 56 57 58 59 60 V V V V V Eigenvalues -- 2.01360 2.03600 2.07855 2.09123 2.17662 1 1 C 1S -0.05664 0.00038 0.02499 0.00187 -0.05076 2 2S -0.83973 0.41217 0.28979 -0.05361 -0.02229 3 2PX -0.04053 0.12039 -0.01814 -0.12581 0.23324 4 2PY -0.02940 -0.09351 -0.09882 0.06711 -0.07466 5 2PZ 0.03230 -0.10943 0.09241 -0.08933 -0.03505 6 3S 3.08955 -0.52823 -1.18263 0.01117 1.52834 7 3PX 0.62127 0.08091 -0.40996 0.41650 0.89797 8 3PY -0.11412 0.30645 0.66819 -0.20663 -0.00819 9 3PZ -0.42245 0.46249 -0.06826 0.68392 -0.76110 10 4XX 0.03420 -0.16574 0.07201 0.06992 0.12117 11 4YY 0.07503 -0.08062 0.22729 -0.33849 -0.13975 12 4ZZ -0.05355 0.13215 -0.32256 0.29813 -0.01127 13 4XY -0.09763 -0.36364 -0.10715 0.17658 -0.19580 14 4XZ 0.01366 0.14874 0.12499 0.01291 -0.33597 15 4YZ 0.00118 -0.20662 -0.18740 -0.02921 0.08723 16 2 C 1S 0.05664 0.00038 -0.02499 0.00187 0.05076 17 2S 0.83972 0.41217 -0.28979 -0.05360 0.02229 18 2PX -0.04053 -0.12039 -0.01814 0.12581 0.23324 19 2PY 0.02940 -0.09350 0.09882 0.06711 0.07466 20 2PZ 0.03230 0.10943 0.09241 0.08932 -0.03505 21 3S -3.08955 -0.52822 1.18263 0.01113 -1.52834 22 3PX 0.62127 -0.08092 -0.40998 -0.41648 0.89797 23 3PY 0.11412 0.30645 -0.66820 -0.20660 0.00818 24 3PZ -0.42246 -0.46250 -0.06829 -0.68392 -0.76110 25 4XX -0.03420 -0.16574 -0.07200 0.06992 -0.12117 26 4YY -0.07503 -0.08063 -0.22730 -0.33848 0.13975 27 4ZZ 0.05355 0.13215 0.32257 0.29812 0.01127 28 4XY -0.09763 0.36364 -0.10716 -0.17658 -0.19580 29 4XZ -0.01367 0.14874 -0.12499 0.01292 0.33597 30 4YZ 0.00118 0.20662 -0.18740 0.02922 0.08723 31 3 H 1S -0.20649 -0.17287 0.35436 -0.36330 0.01993 32 2S -0.19170 0.05346 0.05305 -0.10406 0.22079 33 3PX 0.07387 -0.03293 0.03531 -0.14827 0.12179 34 3PY -0.20929 0.05079 -0.21324 0.21793 0.01930 35 3PZ -0.00921 -0.10181 0.17370 -0.12251 0.07043 36 4 H 1S -0.34311 -0.15251 -0.27709 0.33298 -0.05490 37 2S -0.17354 0.14013 0.00900 0.04166 -0.04564 38 3PX 0.01706 0.13473 0.15067 -0.14281 -0.27369 39 3PY -0.08236 -0.17404 -0.05829 0.09005 -0.05773 40 3PZ 0.03812 -0.23414 0.27261 -0.25143 0.35901 41 5 H 1S 0.20649 -0.17288 -0.35438 -0.36328 -0.01993 42 2S 0.19169 0.05346 -0.05306 -0.10406 -0.22079 43 3PX 0.07388 0.03293 0.03532 0.14827 0.12179 44 3PY 0.20929 0.05078 0.21325 0.21792 -0.01930 45 3PZ -0.00921 0.10181 0.17370 0.12250 0.07043 46 6 H 1S 0.34311 -0.15251 0.27710 0.33297 0.05490 47 2S 0.17354 0.14014 -0.00899 0.04166 0.04564 48 3PX 0.01706 -0.13473 0.15068 0.14280 -0.27369 49 3PY 0.08236 -0.17404 0.05829 0.09005 0.05773 50 3PZ 0.03812 0.23414 0.27262 0.25142 0.35901 51 7 F 1S 0.02830 -0.04126 -0.01122 -0.00317 0.00126 52 2S 0.51381 -0.27285 -0.19866 -0.01175 0.15707 53 2PX 0.00664 0.02347 -0.01025 0.06739 0.13272 54 2PY 0.10241 0.10449 0.00978 -0.04380 0.07543 55 2PZ 0.07037 0.06321 -0.08755 0.04800 -0.05921 56 3S -1.34617 0.98155 0.60852 0.12777 -0.33051 57 3PX -0.16637 0.15545 0.11040 -0.11623 -0.27282 58 3PY -0.32230 0.07345 0.03232 0.13748 -0.07930 59 3PZ -0.15403 -0.02174 0.20179 -0.10608 0.18433 60 4XX 0.45523 -0.05085 -0.15071 0.18041 -0.20083 61 4YY 0.06669 -0.27914 -0.09573 -0.04340 0.13890 62 4ZZ -0.03380 -0.06307 0.07488 -0.15051 0.19439 63 4XY 0.17218 -0.20982 0.10961 -0.07242 -0.21999 64 4XZ -0.35407 -0.16386 0.02563 0.21357 -0.01006 65 4YZ 0.25803 0.11388 -0.24902 -0.08850 0.26588 66 8 F 1S -0.02830 -0.04126 0.01122 -0.00317 -0.00126 67 2S -0.51381 -0.27285 0.19866 -0.01176 -0.15707 68 2PX 0.00664 -0.02347 -0.01026 -0.06739 0.13271 69 2PY -0.10240 0.10449 -0.00978 -0.04380 -0.07543 70 2PZ 0.07037 -0.06321 -0.08755 -0.04799 -0.05921 71 3S 1.34618 0.98155 -0.60852 0.12779 0.33050 72 3PX -0.16637 -0.15545 0.11041 0.11622 -0.27281 73 3PY 0.32230 0.07345 -0.03232 0.13748 0.07930 74 3PZ -0.15403 0.02174 0.20180 0.10607 0.18433 75 4XX -0.45523 -0.05085 0.15072 0.18040 0.20083 76 4YY -0.06669 -0.27914 0.09573 -0.04341 -0.13890 77 4ZZ 0.03380 -0.06307 -0.07489 -0.15051 -0.19439 78 4XY 0.17218 0.20982 0.10961 0.07242 -0.22000 79 4XZ 0.35407 -0.16386 -0.02562 0.21357 0.01006 80 4YZ 0.25803 -0.11388 -0.24902 0.08851 0.26588 61 62 63 64 65 V V V V V Eigenvalues -- 2.28788 2.30439 2.43673 2.44583 2.64378 1 1 C 1S 0.00515 0.05109 0.00296 -0.01474 0.01979 2 2S 0.32591 -0.03047 0.01206 0.01866 -0.18512 3 2PX -0.00405 -0.10515 0.07016 0.10126 0.08864 4 2PY -0.17076 0.04365 0.03141 0.21236 0.10475 5 2PZ -0.01262 0.13269 0.16349 0.03508 0.01144 6 3S -0.39966 -1.37575 -0.07139 0.20498 -0.48486 7 3PX -0.04534 -1.08596 0.34764 0.24264 0.55142 8 3PY 0.49646 0.05602 -0.05833 0.83827 0.04115 9 3PZ -0.02833 0.16059 0.79729 -0.23897 -0.05808 10 4XX 0.02759 -0.32938 0.25699 0.10913 -0.13865 11 4YY -0.03931 0.14107 0.13998 -0.17213 0.14537 12 4ZZ -0.01994 0.22150 -0.38897 0.01517 0.15724 13 4XY 0.18889 0.10126 0.03691 0.35932 -0.07059 14 4XZ 0.03549 0.16073 0.14488 -0.06122 0.20833 15 4YZ -0.17045 -0.00107 -0.10224 -0.10129 0.11972 16 2 C 1S 0.00515 -0.05109 0.00296 0.01474 0.01979 17 2S 0.32591 0.03046 0.01206 -0.01866 -0.18512 18 2PX 0.00405 -0.10515 -0.07016 0.10125 -0.08864 19 2PY -0.17077 -0.04365 0.03142 -0.21236 0.10475 20 2PZ 0.01263 0.13269 -0.16349 0.03508 -0.01144 21 3S -0.39964 1.37576 -0.07138 -0.20498 -0.48487 22 3PX 0.04532 -1.08596 -0.34765 0.24262 -0.55142 23 3PY 0.49646 -0.05603 -0.05830 -0.83827 0.04115 24 3PZ 0.02833 0.16059 -0.79728 -0.23901 0.05808 25 4XX 0.02759 0.32938 0.25699 -0.10912 -0.13865 26 4YY -0.03931 -0.14107 0.13997 0.17213 0.14537 27 4ZZ -0.01994 -0.22150 -0.38897 -0.01518 0.15725 28 4XY -0.18889 0.10126 -0.03693 0.35932 0.07059 29 4XZ 0.03549 -0.16073 0.14488 0.06122 0.20834 30 4YZ 0.17045 -0.00107 0.10224 -0.10129 -0.11972 31 3 H 1S 0.04130 -0.01343 -0.01672 0.02990 -0.01256 32 2S 0.15246 0.19138 -0.43357 0.15929 0.10722 33 3PX 0.09720 0.59640 -0.20519 -0.03034 -0.51584 34 3PY -0.18622 -0.02145 0.08611 -0.45223 -0.12102 35 3PZ -0.00767 -0.11899 0.20513 -0.01452 0.00949 36 4 H 1S 0.01016 0.05936 0.03173 -0.01788 0.04720 37 2S -0.19645 -0.21531 0.23635 -0.37942 0.13205 38 3PX -0.34699 0.10184 -0.05003 -0.40844 -0.38016 39 3PY -0.16451 0.05314 -0.19669 -0.00766 -0.17330 40 3PZ 0.22066 0.13782 -0.39480 0.02815 0.14489 41 5 H 1S 0.04130 0.01343 -0.01672 -0.02991 -0.01256 42 2S 0.15246 -0.19139 -0.43356 -0.15931 0.10722 43 3PX -0.09719 0.59640 0.20519 -0.03033 0.51584 44 3PY -0.18621 0.02145 0.08609 0.45223 -0.12102 45 3PZ 0.00767 -0.11899 -0.20513 -0.01452 -0.00949 46 6 H 1S 0.01016 -0.05937 0.03173 0.01788 0.04720 47 2S -0.19644 0.21531 0.23634 0.37943 0.13205 48 3PX 0.34699 0.10183 0.05004 -0.40844 0.38016 49 3PY -0.16451 -0.05314 -0.19669 0.00765 -0.17330 50 3PZ -0.22066 0.13783 0.39480 0.02817 -0.14489 51 7 F 1S -0.00369 0.00484 -0.00687 -0.02231 -0.01112 52 2S -0.35602 0.05983 -0.27197 -0.35118 -0.25666 53 2PX -0.13754 -0.05554 -0.02083 -0.04273 0.05429 54 2PY 0.03441 -0.01579 -0.10710 -0.02732 -0.07958 55 2PZ 0.01506 -0.05009 0.06498 -0.09583 -0.08232 56 3S 0.76852 -0.16627 0.62834 0.93314 0.63871 57 3PX 0.31913 0.12344 0.06797 0.17592 -0.12546 58 3PY -0.04748 -0.03547 0.27972 0.10251 0.25377 59 3PZ -0.01723 0.05866 -0.18795 0.25269 0.24739 60 4XX 0.34559 -0.00928 -0.05893 0.05748 -0.28767 61 4YY -0.39274 0.06964 0.09490 -0.24270 0.06951 62 4ZZ -0.14818 -0.01577 -0.21398 -0.15633 0.02979 63 4XY -0.07773 0.04647 0.20455 0.12480 -0.09034 64 4XZ -0.12707 0.21718 -0.16424 0.20465 0.05114 65 4YZ -0.24211 0.09426 -0.24588 0.00056 0.28041 66 8 F 1S -0.00369 -0.00484 -0.00687 0.02231 -0.01112 67 2S -0.35602 -0.05982 -0.27198 0.35117 -0.25666 68 2PX 0.13754 -0.05554 0.02083 -0.04273 -0.05429 69 2PY 0.03441 0.01579 -0.10710 0.02732 -0.07958 70 2PZ -0.01506 -0.05009 -0.06497 -0.09583 0.08232 71 3S 0.76852 0.16625 0.62838 -0.93311 0.63871 72 3PX -0.31913 0.12344 -0.06797 0.17592 0.12546 73 3PY -0.04748 0.03547 0.27972 -0.10249 0.25377 74 3PZ 0.01723 0.05866 0.18794 0.25269 -0.24739 75 4XX 0.34559 0.00928 -0.05892 -0.05748 -0.28767 76 4YY -0.39274 -0.06963 0.09489 0.24270 0.06951 77 4ZZ -0.14818 0.01577 -0.21398 0.15632 0.02979 78 4XY 0.07773 0.04647 -0.20455 0.12479 0.09034 79 4XZ -0.12707 -0.21718 -0.16423 -0.20465 0.05114 80 4YZ 0.24211 0.09426 0.24588 0.00057 -0.28041 66 67 68 69 70 V V V V V Eigenvalues -- 2.71973 2.73092 2.76680 2.87330 2.87998 1 1 C 1S -0.05132 -0.02570 0.00822 -0.00548 -0.01185 2 2S 0.19743 -0.05651 -0.14160 0.28571 0.06322 3 2PX 0.10102 -0.05877 -0.03772 -0.17304 -0.16239 4 2PY -0.02246 -0.00392 -0.10602 -0.37924 -0.05535 5 2PZ -0.01681 -0.16581 -0.05412 -0.09187 -0.22243 6 3S 0.61799 0.78398 -0.07181 -0.07079 0.22192 7 3PX -0.19373 0.01931 0.17793 -0.25160 0.17315 8 3PY -0.10062 -0.01483 -0.37789 0.30658 -0.11241 9 3PZ 0.15038 -0.41865 -0.03760 -0.07061 0.35362 10 4XX 0.43865 0.40414 -0.13222 -0.12762 -0.35713 11 4YY -0.27739 -0.45903 0.20789 0.04295 0.44690 12 4ZZ -0.19013 0.06266 -0.01244 -0.01159 -0.08694 13 4XY -0.00406 -0.08459 0.08864 0.04374 0.09812 14 4XZ -0.51068 0.28425 -0.13646 0.18062 -0.39158 15 4YZ 0.03213 -0.00861 -0.45983 0.62675 0.23802 16 2 C 1S 0.05132 0.02570 0.00822 0.00548 -0.01185 17 2S -0.19743 0.05651 -0.14160 -0.28571 0.06322 18 2PX 0.10102 -0.05877 0.03772 -0.17304 0.16239 19 2PY 0.02245 0.00392 -0.10602 0.37924 -0.05535 20 2PZ -0.01681 -0.16581 0.05412 -0.09187 0.22243 21 3S -0.61798 -0.78398 -0.07181 0.07079 0.22192 22 3PX -0.19372 0.01932 -0.17793 -0.25160 -0.17315 23 3PY 0.10062 0.01483 -0.37789 -0.30658 -0.11241 24 3PZ 0.15038 -0.41865 0.03759 -0.07061 -0.35362 25 4XX -0.43865 -0.40414 -0.13222 0.12762 -0.35713 26 4YY 0.27739 0.45903 0.20789 -0.04295 0.44690 27 4ZZ 0.19013 -0.06266 -0.01245 0.01159 -0.08694 28 4XY -0.00407 -0.08459 -0.08864 0.04374 -0.09812 29 4XZ 0.51067 -0.28425 -0.13646 -0.18062 -0.39158 30 4YZ 0.03213 -0.00861 0.45983 0.62674 -0.23803 31 3 H 1S -0.02018 -0.00956 0.00636 0.05952 0.00106 32 2S -0.27474 0.21320 0.00477 0.05707 -0.14951 33 3PX 0.39359 -0.11654 -0.01829 -0.00475 0.26143 34 3PY -0.02891 0.03053 0.54975 -0.43505 -0.10282 35 3PZ 0.16079 -0.11645 -0.04863 -0.06202 -0.20204 36 4 H 1S 0.02061 -0.05419 0.02303 0.03067 -0.00683 37 2S -0.18652 -0.24732 0.28956 -0.16020 0.02824 38 3PX 0.15952 0.22812 -0.10066 0.16012 -0.32981 39 3PY 0.16368 0.37543 -0.10823 -0.15086 -0.10146 40 3PZ -0.27658 0.30386 0.32765 -0.22875 -0.34146 41 5 H 1S 0.02018 0.00956 0.00636 -0.05952 0.00106 42 2S 0.27474 -0.21320 0.00477 -0.05707 -0.14951 43 3PX 0.39358 -0.11654 0.01828 -0.00475 -0.26143 44 3PY 0.02892 -0.03053 0.54975 0.43505 -0.10282 45 3PZ 0.16079 -0.11645 0.04863 -0.06202 0.20203 46 6 H 1S -0.02061 0.05419 0.02303 -0.03067 -0.00683 47 2S 0.18652 0.24732 0.28956 0.16020 0.02824 48 3PX 0.15952 0.22812 0.10066 0.16012 0.32980 49 3PY -0.16368 -0.37543 -0.10824 0.15086 -0.10146 50 3PZ -0.27658 0.30387 -0.32764 -0.22875 0.34146 51 7 F 1S 0.00035 0.00682 -0.01945 -0.00331 0.00670 52 2S 0.24407 0.26647 0.22641 0.26015 0.16040 53 2PX 0.00882 0.00858 0.10085 0.04606 0.06802 54 2PY 0.07977 0.09419 -0.00131 0.06209 -0.01802 55 2PZ 0.07344 -0.01877 0.02283 -0.03674 0.03997 56 3S -0.49354 -0.61858 -0.30307 -0.42281 -0.32428 57 3PX 0.00537 -0.02498 -0.25210 -0.26457 -0.30308 58 3PY -0.17057 -0.30993 0.03291 -0.39029 -0.03432 59 3PZ -0.19486 0.07860 -0.10085 0.03196 -0.17598 60 4XX 0.14923 0.28871 -0.14796 -0.13017 -0.21984 61 4YY 0.00303 -0.33049 0.19584 -0.24930 0.24252 62 4ZZ -0.04459 0.19267 -0.16568 0.30311 0.03043 63 4XY 0.06663 -0.02291 0.01157 -0.41899 -0.26202 64 4XZ 0.00585 0.17189 -0.15944 0.01063 -0.16503 65 4YZ -0.24376 0.07586 -0.07520 -0.04908 -0.13044 66 8 F 1S -0.00035 -0.00682 -0.01945 0.00331 0.00670 67 2S -0.24407 -0.26647 0.22641 -0.26015 0.16040 68 2PX 0.00882 0.00858 -0.10085 0.04606 -0.06802 69 2PY -0.07976 -0.09419 -0.00131 -0.06209 -0.01802 70 2PZ 0.07344 -0.01876 -0.02284 -0.03674 -0.03997 71 3S 0.49353 0.61859 -0.30306 0.42281 -0.32428 72 3PX 0.00537 -0.02499 0.25210 -0.26457 0.30308 73 3PY 0.17056 0.30993 0.03291 0.39029 -0.03432 74 3PZ -0.19486 0.07860 0.10085 0.03196 0.17598 75 4XX -0.14923 -0.28871 -0.14797 0.13017 -0.21984 76 4YY -0.00303 0.33049 0.19584 0.24930 0.24252 77 4ZZ 0.04459 -0.19267 -0.16568 -0.30311 0.03043 78 4XY 0.06663 -0.02291 -0.01157 -0.41898 0.26202 79 4XZ -0.00586 -0.17189 -0.15944 -0.01064 -0.16503 80 4YZ -0.24376 0.07586 0.07520 -0.04908 0.13043 71 72 73 74 75 V V V V V Eigenvalues -- 3.04010 3.04153 3.22661 3.25192 3.37953 1 1 C 1S 0.07220 0.07002 0.05806 -0.04925 -0.01248 2 2S -0.44897 -0.32524 -0.36372 0.40383 0.10089 3 2PX 0.36449 0.38915 -0.02972 -0.22599 -0.14798 4 2PY 0.35909 0.32453 -0.30394 0.37187 0.43441 5 2PZ 0.12441 0.10366 -0.38109 0.27727 -0.34612 6 3S -0.91988 -1.38550 -0.43818 0.19429 0.05141 7 3PX 0.23517 0.06908 -0.00129 -0.29562 -0.26564 8 3PY 0.33053 0.49349 -0.17724 0.31830 0.39462 9 3PZ 0.21769 0.13085 -0.29900 0.23485 -0.42857 10 4XX 0.03252 0.26925 0.41552 -0.51205 0.16749 11 4YY -0.15075 -0.26186 0.11684 0.12159 0.40156 12 4ZZ 0.21242 0.19031 -0.43795 0.18307 -0.64648 13 4XY -0.28409 -0.54689 0.35581 -0.53231 -0.46094 14 4XZ -0.36005 -0.23148 0.05011 0.28353 0.12597 15 4YZ -0.21613 0.06995 0.33034 -0.13237 -0.25436 16 2 C 1S 0.07219 -0.07003 0.05806 0.04925 -0.01248 17 2S -0.44892 0.32531 -0.36372 -0.40383 0.10089 18 2PX -0.36443 0.38921 0.02972 -0.22599 0.14798 19 2PY 0.35905 -0.32459 -0.30394 -0.37187 0.43441 20 2PZ -0.12440 0.10369 0.38109 0.27726 0.34612 21 3S -0.91967 1.38564 -0.43819 -0.19429 0.05141 22 3PX -0.23515 0.06911 0.00129 -0.29562 0.26564 23 3PY 0.33045 -0.49354 -0.17724 -0.31829 0.39462 24 3PZ -0.21767 0.13089 0.29900 0.23485 0.42858 25 4XX 0.03248 -0.26926 0.41552 0.51204 0.16749 26 4YY -0.15071 0.26189 0.11684 -0.12159 0.40156 27 4ZZ 0.21239 -0.19035 -0.43796 -0.18307 -0.64648 28 4XY 0.28401 -0.54693 -0.35581 -0.53231 0.46094 29 4XZ -0.36002 0.23153 0.05010 -0.28354 0.12597 30 4YZ 0.21614 0.06992 -0.33035 -0.13237 0.25436 31 3 H 1S 0.03836 0.10941 0.44701 -0.26220 0.40370 32 2S 0.18503 0.16166 0.33861 -0.29696 0.33283 33 3PX 0.16667 -0.05552 -0.14111 0.00354 -0.09200 34 3PY -0.03300 -0.20537 0.02539 -0.11566 0.04969 35 3PZ -0.21034 -0.13332 -0.74438 0.51945 -0.52941 36 4 H 1S 0.10067 0.03472 0.25439 -0.40858 -0.55312 37 2S 0.10076 0.16265 0.22513 -0.38423 -0.46890 38 3PX 0.00679 0.21820 0.29032 -0.28455 -0.34025 39 3PY -0.22354 -0.10408 -0.38074 0.61937 0.71691 40 3PZ -0.01835 -0.14779 0.09146 -0.23379 -0.10723 41 5 H 1S 0.03834 -0.10942 0.44701 0.26219 0.40370 42 2S 0.18501 -0.16169 0.33861 0.29696 0.33284 43 3PX -0.16667 -0.05549 0.14111 0.00354 0.09200 44 3PY -0.03297 0.20537 0.02539 0.11566 0.04969 45 3PZ 0.21032 -0.13335 0.74439 0.51945 0.52941 46 6 H 1S 0.10066 -0.03474 0.25439 0.40858 -0.55313 47 2S 0.10073 -0.16267 0.22513 0.38423 -0.46891 48 3PX -0.00676 0.21820 -0.29032 -0.28454 0.34025 49 3PY -0.22352 0.10412 -0.38075 -0.61937 0.71692 50 3PZ 0.01833 -0.14779 -0.09146 -0.23379 0.10724 51 7 F 1S 0.03207 0.01918 -0.01535 0.00981 0.01160 52 2S -0.74969 -0.64187 0.08370 -0.03062 -0.08722 53 2PX -0.09966 -0.03689 -0.03009 0.02472 -0.03242 54 2PY -0.10463 -0.07751 -0.03794 0.02624 0.03049 55 2PZ -0.03227 -0.06730 -0.02628 -0.00171 -0.00631 56 3S 1.32546 1.28683 -0.12711 0.05248 0.09540 57 3PX 0.56337 0.42264 -0.11159 0.06043 0.19204 58 3PY 0.72662 0.65098 -0.17862 0.09399 0.00471 59 3PZ 0.27377 0.40770 -0.03413 0.08876 0.07881 60 4XX 0.11606 -0.05502 -0.06433 -0.01617 0.10363 61 4YY 0.40860 0.29887 -0.23292 0.12898 0.02363 62 4ZZ -0.15042 0.03150 -0.00310 0.08685 0.04157 63 4XY 0.46393 0.39898 -0.11600 0.05496 0.12471 64 4XZ 0.19198 0.29710 -0.04022 0.04496 -0.00724 65 4YZ 0.26665 0.33302 -0.11584 0.13951 0.02339 66 8 F 1S 0.03207 -0.01918 -0.01535 -0.00981 0.01160 67 2S -0.74959 0.64198 0.08370 0.03061 -0.08722 68 2PX 0.09965 -0.03691 0.03009 0.02472 0.03242 69 2PY -0.10462 0.07753 -0.03794 -0.02624 0.03049 70 2PZ 0.03226 -0.06730 0.02628 -0.00171 0.00631 71 3S 1.32526 -1.28703 -0.12711 -0.05248 0.09540 72 3PX -0.56331 0.42273 0.11159 0.06042 -0.19204 73 3PY 0.72653 -0.65109 -0.17862 -0.09398 0.00471 74 3PZ -0.27371 0.40775 0.03413 0.08876 -0.07881 75 4XX 0.11607 0.05501 -0.06433 0.01617 0.10363 76 4YY 0.40855 -0.29893 -0.23292 -0.12898 0.02363 77 4ZZ -0.15042 -0.03148 -0.00310 -0.08685 0.04157 78 4XY -0.46387 0.39905 0.11600 0.05496 -0.12471 79 4XZ 0.19194 -0.29713 -0.04022 -0.04496 -0.00724 80 4YZ -0.26660 0.33306 0.11584 0.13951 -0.02339 76 77 78 79 80 V V V V V Eigenvalues -- 3.48251 4.06566 4.22521 4.45105 4.56930 1 1 C 1S -0.00626 0.00186 -0.27903 0.19844 -0.34778 2 2S 0.04250 0.24156 1.78770 -0.82082 1.92028 3 2PX 0.17631 0.08806 0.26575 0.15220 0.03167 4 2PY -0.24913 0.18951 0.11985 0.16617 0.03357 5 2PZ 0.49583 0.08225 -0.01288 0.08268 0.00665 6 3S -0.03244 -1.84991 0.04920 -1.89891 2.21463 7 3PX 0.11651 0.34500 0.29730 0.33458 0.46604 8 3PY -0.33312 0.62061 0.48004 0.72129 0.03192 9 3PZ 0.44591 0.25697 0.29117 0.34099 -0.15436 10 4XX -0.19077 -0.10583 -1.04623 0.66687 -1.50736 11 4YY -0.61933 -0.13392 -1.33229 0.71014 -1.49975 12 4ZZ 0.78878 -0.05598 -1.20885 0.78099 -1.49635 13 4XY 0.27605 -0.14906 -0.07684 -0.14736 -0.00831 14 4XZ 0.05162 -0.04324 -0.16391 0.02149 0.00858 15 4YZ -0.00127 -0.05614 -0.02152 -0.07407 -0.00924 16 2 C 1S 0.00626 -0.00186 -0.27903 0.19844 0.34778 17 2S -0.04250 -0.24156 1.78770 -0.82082 -1.92028 18 2PX 0.17631 0.08806 -0.26575 -0.15220 0.03167 19 2PY 0.24913 -0.18951 0.11985 0.16617 -0.03357 20 2PZ 0.49582 0.08225 0.01288 -0.08268 0.00665 21 3S 0.03244 1.84991 0.04919 -1.89892 -2.21462 22 3PX 0.11651 0.34500 -0.29730 -0.33457 0.46604 23 3PY 0.33312 -0.62061 0.48004 0.72129 -0.03192 24 3PZ 0.44590 0.25697 -0.29117 -0.34099 -0.15436 25 4XX 0.19077 0.10583 -1.04623 0.66687 1.50736 26 4YY 0.61932 0.13392 -1.33229 0.71014 1.49975 27 4ZZ -0.78878 0.05598 -1.20885 0.78100 1.49635 28 4XY 0.27605 -0.14906 0.07684 0.14736 -0.00831 29 4XZ -0.05162 0.04324 -0.16392 0.02149 -0.00858 30 4YZ -0.00127 -0.05614 0.02152 0.07407 -0.00924 31 3 H 1S -0.55040 0.12919 0.24297 -0.01139 0.14510 32 2S -0.45827 0.13174 -0.18945 0.27020 -0.25695 33 3PX -0.01143 -0.07997 -0.02285 0.07341 -0.02105 34 3PY -0.02377 -0.05110 -0.04240 -0.10835 0.02673 35 3PZ 0.79202 -0.02932 -0.20370 0.07907 -0.24084 36 4 H 1S 0.43269 0.09471 0.25396 -0.04352 0.14926 37 2S 0.36284 0.24488 -0.26926 0.04142 -0.23229 38 3PX 0.29607 0.01674 0.00399 -0.12878 0.11796 39 3PY -0.47748 -0.05745 -0.19710 0.10067 -0.20750 40 3PZ 0.16282 -0.04317 0.02845 -0.09291 0.05801 41 5 H 1S 0.55039 -0.12919 0.24297 -0.01139 -0.14510 42 2S 0.45826 -0.13174 -0.18945 0.27020 0.25695 43 3PX -0.01143 -0.07997 0.02285 -0.07341 -0.02105 44 3PY 0.02377 0.05110 -0.04240 -0.10835 -0.02673 45 3PZ 0.79202 -0.02932 0.20370 -0.07907 -0.24084 46 6 H 1S -0.43269 -0.09471 0.25396 -0.04352 -0.14926 47 2S -0.36283 -0.24488 -0.26926 0.04142 0.23229 48 3PX 0.29607 0.01674 -0.00399 0.12878 0.11796 49 3PY 0.47748 0.05745 -0.19710 0.10067 0.20750 50 3PZ 0.16282 -0.04317 -0.02845 0.09291 0.05801 51 7 F 1S -0.00647 -0.47017 -0.24801 -0.44642 0.02823 52 2S -0.06061 -1.44859 -0.92508 -1.58867 -0.00959 53 2PX -0.00861 -0.09386 -0.06282 -0.17297 -0.00272 54 2PY -0.00383 -0.16457 -0.09049 -0.16903 0.00735 55 2PZ 0.02165 -0.09147 -0.03443 -0.05804 0.00579 56 3S 0.15699 6.15004 3.49498 6.27361 -0.34204 57 3PX 0.07171 0.44642 0.43114 0.62591 0.11658 58 3PY 0.07658 0.73778 0.60558 0.63471 0.16871 59 3PZ -0.05051 0.37333 0.26000 0.24048 0.07611 60 4XX 0.05886 -1.91311 -0.94921 -1.71277 0.16874 61 4YY -0.04562 -1.69332 -0.78345 -1.77809 0.24468 62 4ZZ -0.06562 -1.89977 -1.05443 -1.87161 0.06196 63 4XY 0.02954 0.20747 0.26837 0.12197 0.18536 64 4XZ 0.04463 0.11610 0.13424 0.03039 0.05455 65 4YZ 0.04207 0.14607 0.16630 0.05937 0.13333 66 8 F 1S 0.00647 0.47016 -0.24801 -0.44643 -0.02823 67 2S 0.06061 1.44858 -0.92508 -1.58867 0.00959 68 2PX -0.00861 -0.09386 0.06282 0.17297 -0.00272 69 2PY 0.00383 0.16457 -0.09049 -0.16903 -0.00735 70 2PZ 0.02165 -0.09147 0.03443 0.05804 0.00579 71 3S -0.15699 -6.15002 3.49501 6.27362 0.34202 72 3PX 0.07171 0.44642 -0.43114 -0.62591 0.11659 73 3PY -0.07658 -0.73778 0.60558 0.63471 -0.16872 74 3PZ -0.05051 0.37333 -0.26000 -0.24048 0.07611 75 4XX -0.05886 1.91311 -0.94922 -1.71277 -0.16873 76 4YY 0.04562 1.69332 -0.78345 -1.77809 -0.24468 77 4ZZ 0.06562 1.89977 -1.05444 -1.87161 -0.06195 78 4XY 0.02954 0.20747 -0.26837 -0.12197 0.18536 79 4XZ -0.04463 -0.11610 0.13424 0.03039 -0.05455 80 4YZ 0.04207 0.14607 -0.16630 -0.05937 0.13333 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05046 2 2S -0.06338 0.33578 3 2PX -0.01303 0.02933 0.39178 4 2PY -0.01710 0.02599 -0.06854 0.34097 5 2PZ -0.00894 0.01315 -0.02538 -0.04742 0.41933 6 3S -0.16421 0.27566 0.06001 0.04573 0.01920 7 3PX -0.01418 0.02316 0.11914 -0.02114 -0.01194 8 3PY -0.02019 0.03885 -0.01030 0.10150 -0.01315 9 3PZ -0.00323 0.00586 -0.02537 -0.01485 0.14606 10 4XX -0.01406 -0.00777 0.01077 -0.00344 -0.01120 11 4YY -0.01314 -0.00905 -0.01826 0.00237 -0.01167 12 4ZZ -0.01420 -0.00773 0.00282 -0.00455 0.02091 13 4XY 0.00088 -0.00079 -0.00205 -0.01966 -0.00305 14 4XZ 0.00068 -0.00079 -0.01295 -0.00279 0.00418 15 4YZ 0.00046 -0.00050 -0.00239 -0.01300 -0.00317 16 2 C 1S 0.01161 -0.02347 -0.06438 0.00805 0.02956 17 2S -0.02347 0.04236 0.13826 -0.01960 -0.06481 18 2PX 0.06438 -0.13826 -0.26690 0.01717 0.14940 19 2PY 0.00805 -0.01960 -0.01717 0.02984 0.00381 20 2PZ -0.02956 0.06481 0.14940 -0.00381 -0.04997 21 3S 0.00645 0.00568 0.13601 -0.03891 -0.07146 22 3PX 0.00488 -0.01960 -0.07791 -0.00334 0.06256 23 3PY 0.00405 -0.00959 -0.00325 0.01220 -0.02074 24 3PZ -0.00196 0.01084 0.06564 -0.01446 -0.01197 25 4XX -0.00605 0.01163 0.00560 0.00043 -0.00950 26 4YY 0.00307 -0.00751 -0.01267 0.00188 0.00418 27 4ZZ 0.00060 -0.00231 -0.00542 -0.00312 0.01209 28 4XY 0.00074 -0.00175 0.00189 -0.00922 0.00233 29 4XZ 0.00454 -0.00917 -0.01168 0.00214 -0.00265 30 4YZ -0.00041 0.00095 0.00247 0.00192 -0.00076 31 3 H 1S -0.05909 0.11933 0.01338 -0.04152 0.27335 32 2S -0.01303 0.03553 0.00035 -0.05054 0.23770 33 3PX 0.00048 -0.00051 0.00713 -0.00177 -0.00100 34 3PY -0.00053 0.00099 -0.00181 0.00564 0.00113 35 3PZ 0.00549 -0.01084 -0.00097 0.00159 -0.00783 36 4 H 1S -0.05777 0.11384 -0.14574 0.22509 -0.07515 37 2S -0.00885 0.02330 -0.16082 0.19911 -0.07421 38 3PX -0.00261 0.00536 0.00215 0.00541 -0.00314 39 3PY 0.00465 -0.00880 0.00588 -0.00444 0.00230 40 3PZ -0.00137 0.00248 -0.00262 0.00178 0.00691 41 5 H 1S 0.00724 -0.01961 -0.03280 -0.01155 0.02633 42 2S 0.01158 -0.02621 -0.05158 -0.01170 0.06899 43 3PX 0.00097 -0.00225 -0.00465 0.00050 0.00368 44 3PY 0.00037 -0.00080 -0.00112 0.00029 0.00066 45 3PZ -0.00013 0.00035 0.00207 -0.00044 -0.00169 46 6 H 1S 0.01328 -0.03286 -0.02732 0.00136 0.01632 47 2S 0.01943 -0.04431 -0.06963 0.00515 0.03324 48 3PX 0.00057 -0.00132 -0.00480 -0.00091 0.00191 49 3PY -0.00029 0.00063 -0.00034 -0.00035 -0.00002 50 3PZ -0.00070 0.00157 0.00310 0.00020 -0.00162 51 7 F 1S 0.00115 0.00322 0.00801 0.01321 0.00653 52 2S -0.00562 -0.00338 -0.03411 -0.05186 -0.02687 53 2PX -0.03516 0.07234 -0.10871 -0.14539 -0.07061 54 2PY -0.04898 0.10900 -0.14370 -0.21775 -0.09273 55 2PZ -0.02196 0.05098 -0.06657 -0.09171 -0.05530 56 3S 0.02861 -0.06513 0.03146 0.03614 0.01961 57 3PX -0.02076 0.04121 -0.07970 -0.08101 -0.03940 58 3PY -0.02896 0.06265 -0.07935 -0.14218 -0.05005 59 3PZ -0.01363 0.03090 -0.03532 -0.05005 -0.05378 60 4XX -0.00395 0.00615 -0.00222 -0.01426 -0.00780 61 4YY -0.00720 0.01143 -0.01625 -0.01033 -0.01087 62 4ZZ -0.00207 0.00307 -0.00687 -0.01026 0.00059 63 4XY -0.00539 0.00906 -0.00146 -0.00816 -0.00503 64 4XZ -0.00238 0.00409 -0.00134 -0.00481 0.00200 65 4YZ -0.00352 0.00576 -0.00467 -0.00490 0.00236 66 8 F 1S -0.00141 0.00474 0.00792 -0.00625 0.00375 67 2S 0.00378 -0.01157 -0.01906 0.01131 -0.00173 68 2PX -0.02202 0.05515 0.09609 -0.02345 -0.01855 69 2PY 0.00092 0.00124 -0.01848 0.00827 -0.01343 70 2PZ 0.01028 -0.02386 -0.03849 -0.00368 0.00053 71 3S 0.00275 -0.00827 -0.03360 0.03847 -0.03545 72 3PX -0.01719 0.04208 0.07908 -0.02091 -0.01263 73 3PY -0.00094 0.00412 -0.01241 0.01118 -0.01818 74 3PZ 0.00870 -0.02009 -0.03605 -0.00485 0.00632 75 4XX -0.00014 0.00009 0.00309 -0.00297 0.00143 76 4YY 0.00036 -0.00144 -0.00119 -0.00063 0.00222 77 4ZZ 0.00010 -0.00094 -0.00114 -0.00113 0.00472 78 4XY 0.00015 -0.00024 -0.00244 0.00020 0.00165 79 4XZ -0.00001 -0.00037 -0.00045 0.00056 -0.00102 80 4YZ -0.00015 0.00011 0.00063 -0.00014 -0.00032 6 7 8 9 10 6 3S 0.27095 7 3PX 0.03661 0.05452 8 3PY 0.05306 0.00056 0.05070 9 3PZ -0.00271 -0.00716 -0.01472 0.07311 10 4XX -0.00638 -0.00063 -0.00164 -0.00365 0.00203 11 4YY -0.00860 -0.00244 -0.00184 -0.00067 -0.00049 12 4ZZ -0.00380 0.00013 -0.00047 0.00375 -0.00045 13 4XY -0.00396 -0.00172 -0.00530 0.00017 0.00068 14 4XZ -0.00226 -0.00389 0.00076 0.00033 -0.00031 15 4YZ -0.00237 0.00039 -0.00228 -0.00282 -0.00019 16 2 C 1S 0.00645 -0.00488 0.00405 0.00196 -0.00605 17 2S 0.00568 0.01960 -0.00959 -0.01084 0.01163 18 2PX -0.13601 -0.07791 0.00325 0.06564 -0.00560 19 2PY -0.03891 0.00334 0.01220 0.01446 0.00043 20 2PZ 0.07146 0.06256 0.02074 -0.01197 0.00950 21 3S -0.02822 0.00630 -0.02329 -0.00743 0.01454 22 3PX -0.00631 -0.01899 0.01092 0.01314 -0.00358 23 3PY -0.02329 -0.01092 -0.00613 -0.00020 0.00384 24 3PZ 0.00743 0.01314 0.00020 -0.01510 0.00571 25 4XX 0.01454 0.00358 0.00384 -0.00571 -0.00011 26 4YY -0.00742 -0.00247 0.00050 0.00487 -0.00006 27 4ZZ -0.00391 -0.00352 -0.00338 0.00232 -0.00070 28 4XY -0.00588 0.00084 -0.00412 0.00177 -0.00012 29 4XZ -0.00901 -0.00401 -0.00092 -0.00174 -0.00002 30 4YZ 0.00253 0.00145 0.00245 0.00022 -0.00012 31 3 H 1S 0.10617 0.00573 0.00447 0.08504 -0.00967 32 2S 0.02900 -0.00487 -0.00351 0.05777 -0.00793 33 3PX -0.00008 0.00177 -0.00033 -0.00100 0.00032 34 3PY 0.00105 -0.00049 0.00183 0.00018 -0.00017 35 3PZ -0.00884 -0.00065 -0.00052 -0.00269 0.00038 36 4 H 1S 0.09608 -0.03170 0.06878 -0.01386 -0.00750 37 2S 0.00659 -0.03317 0.04010 -0.00113 -0.00724 38 3PX 0.00486 0.00109 0.00179 -0.00070 -0.00006 39 3PY -0.00661 0.00147 -0.00206 0.00047 0.00028 40 3PZ 0.00211 -0.00057 0.00070 0.00231 -0.00038 41 5 H 1S -0.04168 -0.03261 -0.02370 0.00459 -0.00204 42 2S -0.04388 -0.03581 -0.02137 0.00453 -0.00454 43 3PX -0.00250 -0.00149 -0.00007 0.00212 -0.00008 44 3PY -0.00152 -0.00029 -0.00018 0.00033 -0.00005 45 3PZ -0.00087 -0.00039 -0.00055 -0.00057 0.00021 46 6 H 1S -0.05947 -0.00551 0.00217 0.02832 0.00370 47 2S -0.06240 -0.00301 0.00502 0.03664 -0.00151 48 3PX -0.00085 -0.00148 -0.00053 0.00013 -0.00026 49 3PY 0.00166 0.00013 -0.00010 -0.00058 -0.00026 50 3PZ 0.00245 0.00139 0.00058 -0.00067 0.00011 51 7 F 1S 0.02823 0.00105 -0.00216 -0.00200 0.00054 52 2S -0.06425 -0.00661 -0.00144 0.00053 0.00010 53 2PX 0.04665 0.06965 -0.04181 -0.01127 -0.02446 54 2PY 0.05083 -0.09095 -0.02251 -0.06740 0.01106 55 2PZ 0.02298 -0.03545 -0.09113 0.07710 0.00772 56 3S -0.09857 0.01858 0.02785 0.01686 0.00003 57 3PX 0.02708 0.04777 -0.02311 -0.00397 -0.01744 58 3PY 0.02792 -0.05669 -0.01309 -0.04221 0.00797 59 3PZ 0.01559 -0.02071 -0.05861 0.04743 0.00591 60 4XX 0.00274 0.00178 -0.00425 -0.00251 -0.00045 61 4YY 0.00487 -0.00717 -0.00127 -0.00482 0.00035 62 4ZZ 0.00024 -0.00309 -0.00436 0.00158 0.00006 63 4XY 0.00644 0.00164 -0.00079 -0.00223 -0.00042 64 4XZ 0.00281 0.00065 -0.00205 0.00250 -0.00024 65 4YZ 0.00354 -0.00213 -0.00215 0.00292 0.00007 66 8 F 1S -0.00505 -0.00319 0.00102 0.00403 -0.00059 67 2S 0.01019 0.00419 0.00145 -0.00842 0.00141 68 2PX 0.14772 0.04691 0.05376 -0.07205 -0.00497 69 2PY 0.02614 -0.02134 0.01500 -0.04945 0.00474 70 2PZ -0.11000 -0.03334 -0.07592 -0.02895 -0.00194 71 3S 0.00756 0.00615 -0.00366 -0.01237 -0.00123 72 3PX 0.10798 0.03542 0.03786 -0.05169 -0.00283 73 3PY 0.02101 -0.01363 0.01016 -0.03733 0.00262 74 3PZ -0.07978 -0.02622 -0.05372 -0.01876 -0.00188 75 4XX -0.00136 0.00013 -0.00137 0.00118 0.00048 76 4YY 0.00028 -0.00115 0.00170 -0.00169 0.00054 77 4ZZ 0.00185 -0.00085 0.00204 0.00079 0.00012 78 4XY 0.00198 0.00040 0.00146 -0.00028 -0.00053 79 4XZ -0.00012 -0.00028 0.00042 0.00087 0.00013 80 4YZ -0.00187 0.00022 -0.00169 -0.00043 -0.00011 11 12 13 14 15 11 4YY 0.00259 12 4ZZ -0.00098 0.00227 13 4XY 0.00020 -0.00052 0.00214 14 4XZ 0.00018 0.00021 0.00044 0.00108 15 4YZ 0.00016 0.00025 0.00072 0.00059 0.00112 16 2 C 1S 0.00307 0.00060 -0.00074 0.00454 0.00041 17 2S -0.00751 -0.00231 0.00175 -0.00917 -0.00095 18 2PX 0.01267 0.00542 0.00189 0.01168 0.00247 19 2PY 0.00188 -0.00312 0.00922 0.00214 -0.00192 20 2PZ -0.00418 -0.01209 0.00233 0.00265 -0.00076 21 3S -0.00742 -0.00391 0.00588 -0.00901 -0.00253 22 3PX 0.00247 0.00352 0.00084 0.00401 0.00145 23 3PY 0.00050 -0.00338 0.00412 -0.00092 -0.00245 24 3PZ -0.00487 -0.00232 0.00177 0.00174 0.00022 25 4XX -0.00006 -0.00070 0.00012 -0.00002 0.00012 26 4YY 0.00086 -0.00034 0.00009 0.00085 0.00012 27 4ZZ -0.00034 0.00120 -0.00020 0.00002 0.00001 28 4XY -0.00009 0.00020 0.00095 0.00015 0.00035 29 4XZ 0.00085 0.00002 -0.00015 0.00031 0.00015 30 4YZ -0.00012 -0.00001 0.00035 -0.00015 -0.00016 31 3 H 1S -0.01266 0.01376 -0.00215 0.00279 -0.00020 32 2S -0.01152 0.01666 -0.00205 0.00405 0.00227 33 3PX -0.00041 0.00008 0.00002 -0.00015 0.00002 34 3PY -0.00004 0.00007 -0.00038 0.00003 -0.00016 35 3PZ 0.00048 -0.00015 -0.00004 -0.00008 -0.00001 36 4 H 1S 0.00841 -0.00962 -0.01122 0.00061 -0.00638 37 2S 0.01395 -0.00933 -0.01057 0.00012 -0.00597 38 3PX -0.00002 -0.00036 -0.00026 -0.00023 -0.00026 39 3PY -0.00013 0.00040 0.00007 -0.00018 0.00002 40 3PZ -0.00012 0.00031 -0.00022 0.00012 -0.00008 41 5 H 1S -0.00172 0.00825 -0.00172 -0.00522 0.00002 42 2S -0.00294 0.01114 -0.00291 -0.00144 0.00117 43 3PX 0.00020 0.00009 0.00005 0.00016 -0.00003 44 3PY 0.00006 0.00004 0.00013 0.00004 0.00000 45 3PZ -0.00019 0.00016 -0.00005 -0.00034 0.00002 46 6 H 1S 0.00238 -0.00288 0.00725 0.00258 0.00015 47 2S 0.00584 -0.00182 0.00510 0.00538 0.00172 48 3PX 0.00020 0.00017 -0.00010 0.00019 0.00010 49 3PY -0.00003 0.00009 -0.00011 0.00005 0.00001 50 3PZ -0.00005 -0.00023 -0.00004 0.00000 -0.00004 51 7 F 1S -0.00219 0.00245 -0.00468 -0.00205 -0.00288 52 2S 0.00736 -0.00566 0.01328 0.00563 0.00808 53 2PX 0.02518 -0.00393 0.00069 0.00300 0.01553 54 2PY -0.01051 -0.00220 0.02303 0.01652 0.01533 55 2PZ 0.01730 -0.02448 0.01651 -0.01098 -0.01236 56 3S 0.00494 -0.00184 0.00618 0.00334 0.00390 57 3PX 0.01764 -0.00217 -0.00091 0.00211 0.00998 58 3PY -0.00835 -0.00037 0.01485 0.01085 0.00986 59 3PZ 0.01210 -0.01759 0.01069 -0.00830 -0.00912 60 4XX 0.00081 -0.00049 0.00084 0.00013 0.00093 61 4YY 0.00018 -0.00082 0.00156 0.00104 0.00096 62 4ZZ 0.00046 -0.00043 0.00105 0.00010 0.00018 63 4XY 0.00028 -0.00030 0.00053 0.00028 0.00074 64 4XZ 0.00040 -0.00034 0.00039 -0.00009 0.00001 65 4YZ 0.00022 -0.00050 0.00070 0.00002 -0.00011 66 8 F 1S -0.00074 0.00034 0.00030 0.00006 0.00019 67 2S 0.00113 -0.00008 -0.00099 0.00053 0.00005 68 2PX -0.00510 0.00461 0.00778 -0.00443 -0.00073 69 2PY 0.00178 -0.00024 -0.00616 -0.00006 0.00132 70 2PZ 0.00110 0.00211 -0.00083 0.00093 -0.00004 71 3S 0.00420 -0.00288 0.00058 -0.00093 -0.00230 72 3PX -0.00444 0.00343 0.00496 -0.00329 -0.00027 73 3PY 0.00153 -0.00046 -0.00434 -0.00050 0.00057 74 3PZ 0.00111 0.00226 -0.00103 0.00074 0.00034 75 4XX -0.00035 0.00005 -0.00035 0.00011 0.00023 76 4YY -0.00011 0.00015 -0.00023 0.00026 0.00025 77 4ZZ -0.00034 0.00047 -0.00019 0.00018 0.00017 78 4XY 0.00013 0.00021 0.00026 0.00013 0.00001 79 4XZ 0.00005 -0.00006 -0.00012 -0.00010 -0.00001 80 4YZ 0.00000 -0.00007 0.00004 0.00010 -0.00002 16 17 18 19 20 16 2 C 1S 2.05046 17 2S -0.06338 0.33578 18 2PX 0.01303 -0.02933 0.39178 19 2PY -0.01710 0.02599 0.06854 0.34097 20 2PZ 0.00894 -0.01315 -0.02538 0.04742 0.41933 21 3S -0.16421 0.27566 -0.06001 0.04573 -0.01920 22 3PX 0.01418 -0.02316 0.11914 0.02114 -0.01194 23 3PY -0.02019 0.03885 0.01030 0.10150 0.01315 24 3PZ 0.00323 -0.00586 -0.02537 0.01485 0.14606 25 4XX -0.01406 -0.00777 -0.01077 -0.00344 0.01120 26 4YY -0.01314 -0.00905 0.01826 0.00237 0.01167 27 4ZZ -0.01420 -0.00773 -0.00282 -0.00455 -0.02091 28 4XY -0.00088 0.00079 -0.00205 0.01966 -0.00305 29 4XZ 0.00068 -0.00079 0.01295 -0.00279 -0.00418 30 4YZ -0.00046 0.00050 -0.00239 0.01300 -0.00317 31 3 H 1S 0.00724 -0.01961 0.03280 -0.01155 -0.02633 32 2S 0.01158 -0.02621 0.05158 -0.01170 -0.06899 33 3PX -0.00097 0.00225 -0.00465 -0.00050 0.00368 34 3PY 0.00037 -0.00080 0.00112 0.00029 -0.00066 35 3PZ 0.00013 -0.00035 0.00207 0.00044 -0.00169 36 4 H 1S 0.01328 -0.03286 0.02732 0.00136 -0.01632 37 2S 0.01943 -0.04431 0.06963 0.00515 -0.03324 38 3PX -0.00057 0.00132 -0.00480 0.00091 0.00191 39 3PY -0.00029 0.00063 0.00034 -0.00035 0.00002 40 3PZ 0.00070 -0.00157 0.00310 -0.00020 -0.00162 41 5 H 1S -0.05909 0.11933 -0.01338 -0.04152 -0.27335 42 2S -0.01303 0.03553 -0.00035 -0.05054 -0.23770 43 3PX -0.00048 0.00051 0.00713 0.00177 -0.00100 44 3PY -0.00053 0.00099 0.00181 0.00564 -0.00113 45 3PZ -0.00549 0.01084 -0.00097 -0.00159 -0.00783 46 6 H 1S -0.05777 0.11384 0.14574 0.22509 0.07515 47 2S -0.00885 0.02330 0.16082 0.19911 0.07421 48 3PX 0.00261 -0.00536 0.00215 -0.00541 -0.00314 49 3PY 0.00465 -0.00880 -0.00588 -0.00444 -0.00230 50 3PZ 0.00137 -0.00248 -0.00262 -0.00178 0.00691 51 7 F 1S -0.00141 0.00474 -0.00792 -0.00625 -0.00375 52 2S 0.00378 -0.01157 0.01906 0.01131 0.00173 53 2PX 0.02202 -0.05515 0.09609 0.02345 -0.01855 54 2PY 0.00092 0.00124 0.01848 0.00827 0.01343 55 2PZ -0.01028 0.02386 -0.03849 0.00368 0.00053 56 3S 0.00275 -0.00827 0.03360 0.03847 0.03545 57 3PX 0.01719 -0.04208 0.07908 0.02091 -0.01263 58 3PY -0.00094 0.00412 0.01241 0.01118 0.01818 59 3PZ -0.00870 0.02009 -0.03605 0.00485 0.00632 60 4XX -0.00014 0.00009 -0.00309 -0.00297 -0.00143 61 4YY 0.00036 -0.00144 0.00119 -0.00063 -0.00222 62 4ZZ 0.00010 -0.00094 0.00114 -0.00113 -0.00472 63 4XY -0.00015 0.00024 -0.00244 -0.00020 0.00165 64 4XZ -0.00001 -0.00037 0.00045 0.00056 0.00102 65 4YZ 0.00015 -0.00011 0.00063 0.00014 -0.00032 66 8 F 1S 0.00115 0.00322 -0.00801 0.01321 -0.00653 67 2S -0.00562 -0.00338 0.03411 -0.05186 0.02687 68 2PX 0.03516 -0.07234 -0.10871 0.14539 -0.07060 69 2PY -0.04898 0.10900 0.14370 -0.21775 0.09273 70 2PZ 0.02196 -0.05098 -0.06657 0.09171 -0.05530 71 3S 0.02861 -0.06513 -0.03146 0.03614 -0.01961 72 3PX 0.02076 -0.04121 -0.07970 0.08101 -0.03940 73 3PY -0.02896 0.06265 0.07935 -0.14218 0.05005 74 3PZ 0.01363 -0.03090 -0.03532 0.05005 -0.05378 75 4XX -0.00395 0.00615 0.00222 -0.01426 0.00780 76 4YY -0.00720 0.01143 0.01625 -0.01033 0.01087 77 4ZZ -0.00207 0.00307 0.00687 -0.01026 -0.00059 78 4XY 0.00539 -0.00906 -0.00146 0.00816 -0.00503 79 4XZ -0.00238 0.00409 0.00134 -0.00481 -0.00200 80 4YZ 0.00352 -0.00576 -0.00467 0.00490 0.00236 21 22 23 24 25 21 3S 0.27095 22 3PX -0.03661 0.05452 23 3PY 0.05306 -0.00056 0.05070 24 3PZ 0.00271 -0.00716 0.01472 0.07311 25 4XX -0.00638 0.00063 -0.00164 0.00365 0.00203 26 4YY -0.00860 0.00244 -0.00184 0.00067 -0.00049 27 4ZZ -0.00380 -0.00013 -0.00047 -0.00375 -0.00045 28 4XY 0.00396 -0.00172 0.00530 0.00017 -0.00068 29 4XZ -0.00226 0.00389 0.00076 -0.00033 -0.00031 30 4YZ 0.00237 0.00039 0.00228 -0.00282 0.00019 31 3 H 1S -0.04168 0.03261 -0.02370 -0.00459 -0.00204 32 2S -0.04388 0.03581 -0.02137 -0.00453 -0.00454 33 3PX 0.00250 -0.00149 0.00007 0.00212 0.00008 34 3PY -0.00152 0.00029 -0.00018 -0.00033 -0.00005 35 3PZ 0.00087 -0.00039 0.00055 -0.00057 -0.00021 36 4 H 1S -0.05947 0.00551 0.00217 -0.02832 0.00370 37 2S -0.06240 0.00301 0.00502 -0.03664 -0.00151 38 3PX 0.00085 -0.00148 0.00053 0.00013 0.00026 39 3PY 0.00166 -0.00013 -0.00010 0.00058 -0.00026 40 3PZ -0.00245 0.00139 -0.00058 -0.00067 -0.00011 41 5 H 1S 0.10617 -0.00573 0.00447 -0.08504 -0.00967 42 2S 0.02900 0.00487 -0.00351 -0.05777 -0.00793 43 3PX 0.00008 0.00177 0.00033 -0.00100 -0.00032 44 3PY 0.00105 0.00049 0.00183 -0.00018 -0.00017 45 3PZ 0.00884 -0.00065 0.00052 -0.00269 -0.00038 46 6 H 1S 0.09608 0.03170 0.06878 0.01386 -0.00750 47 2S 0.00659 0.03317 0.04010 0.00113 -0.00724 48 3PX -0.00486 0.00109 -0.00179 -0.00070 0.00006 49 3PY -0.00661 -0.00147 -0.00206 -0.00047 0.00028 50 3PZ -0.00211 -0.00057 -0.00070 0.00231 0.00038 51 7 F 1S -0.00505 0.00319 0.00102 -0.00403 -0.00059 52 2S 0.01019 -0.00419 0.00145 0.00842 0.00141 53 2PX -0.14772 0.04691 -0.05376 -0.07205 0.00497 54 2PY 0.02614 0.02134 0.01500 0.04945 0.00474 55 2PZ 0.11000 -0.03334 0.07592 -0.02895 0.00194 56 3S 0.00756 -0.00615 -0.00366 0.01237 -0.00123 57 3PX -0.10798 0.03542 -0.03786 -0.05169 0.00283 58 3PY 0.02101 0.01363 0.01016 0.03733 0.00262 59 3PZ 0.07978 -0.02622 0.05372 -0.01876 0.00188 60 4XX -0.00136 -0.00013 -0.00137 -0.00118 0.00048 61 4YY 0.00028 0.00115 0.00170 0.00169 0.00054 62 4ZZ 0.00185 0.00085 0.00204 -0.00079 0.00012 63 4XY -0.00198 0.00040 -0.00146 -0.00028 0.00053 64 4XZ -0.00012 0.00028 0.00042 -0.00087 0.00013 65 4YZ 0.00187 0.00022 0.00169 -0.00043 0.00011 66 8 F 1S 0.02823 -0.00105 -0.00216 0.00200 0.00054 67 2S -0.06425 0.00661 -0.00144 -0.00053 0.00010 68 2PX -0.04665 0.06965 0.04181 -0.01127 0.02446 69 2PY 0.05083 0.09095 -0.02251 0.06740 0.01106 70 2PZ -0.02298 -0.03545 0.09113 0.07710 -0.00772 71 3S -0.09857 -0.01858 0.02785 -0.01686 0.00003 72 3PX -0.02708 0.04777 0.02311 -0.00397 0.01744 73 3PY 0.02792 0.05669 -0.01309 0.04221 0.00797 74 3PZ -0.01559 -0.02071 0.05861 0.04743 -0.00591 75 4XX 0.00274 -0.00178 -0.00425 0.00251 -0.00045 76 4YY 0.00487 0.00717 -0.00127 0.00482 0.00035 77 4ZZ 0.00024 0.00309 -0.00436 -0.00158 0.00006 78 4XY -0.00644 0.00164 0.00079 -0.00223 0.00042 79 4XZ 0.00281 -0.00065 -0.00205 -0.00250 -0.00024 80 4YZ -0.00354 -0.00213 0.00215 0.00292 -0.00007 26 27 28 29 30 26 4YY 0.00259 27 4ZZ -0.00098 0.00227 28 4XY -0.00020 0.00052 0.00214 29 4XZ 0.00018 0.00021 -0.00044 0.00108 30 4YZ -0.00016 -0.00025 0.00072 -0.00059 0.00112 31 3 H 1S -0.00172 0.00825 0.00172 -0.00522 -0.00002 32 2S -0.00294 0.01114 0.00291 -0.00144 -0.00117 33 3PX -0.00020 -0.00009 0.00005 -0.00016 -0.00003 34 3PY 0.00006 0.00004 -0.00013 0.00004 0.00000 35 3PZ 0.00019 -0.00016 -0.00005 0.00034 0.00002 36 4 H 1S 0.00238 -0.00288 -0.00725 0.00258 -0.00015 37 2S 0.00584 -0.00182 -0.00510 0.00538 -0.00172 38 3PX -0.00020 -0.00017 -0.00010 -0.00019 0.00010 39 3PY -0.00003 0.00009 0.00011 0.00005 -0.00001 40 3PZ 0.00005 0.00023 -0.00004 0.00000 -0.00004 41 5 H 1S -0.01266 0.01376 0.00215 0.00279 0.00020 42 2S -0.01152 0.01666 0.00205 0.00405 -0.00227 43 3PX 0.00041 -0.00008 0.00002 0.00015 0.00002 44 3PY -0.00004 0.00007 0.00038 0.00003 0.00016 45 3PZ -0.00048 0.00015 -0.00004 0.00008 -0.00001 46 6 H 1S 0.00841 -0.00962 0.01122 0.00061 0.00638 47 2S 0.01395 -0.00933 0.01057 0.00012 0.00597 48 3PX 0.00002 0.00036 -0.00026 0.00023 -0.00026 49 3PY -0.00013 0.00040 -0.00007 -0.00018 -0.00002 50 3PZ 0.00012 -0.00031 -0.00022 -0.00012 -0.00008 51 7 F 1S -0.00074 0.00034 -0.00030 0.00006 -0.00019 52 2S 0.00113 -0.00008 0.00099 0.00053 -0.00005 53 2PX 0.00510 -0.00461 0.00778 0.00443 -0.00073 54 2PY 0.00178 -0.00024 0.00616 -0.00006 -0.00132 55 2PZ -0.00110 -0.00211 -0.00083 -0.00093 -0.00004 56 3S 0.00420 -0.00288 -0.00058 -0.00093 0.00230 57 3PX 0.00444 -0.00343 0.00496 0.00329 -0.00027 58 3PY 0.00153 -0.00046 0.00434 -0.00050 -0.00057 59 3PZ -0.00111 -0.00226 -0.00103 -0.00074 0.00034 60 4XX -0.00035 0.00005 0.00035 0.00011 -0.00023 61 4YY -0.00011 0.00015 0.00023 0.00026 -0.00025 62 4ZZ -0.00034 0.00047 0.00019 0.00018 -0.00017 63 4XY -0.00013 -0.00021 0.00026 -0.00013 0.00001 64 4XZ 0.00005 -0.00006 0.00012 -0.00010 0.00001 65 4YZ 0.00000 0.00007 0.00004 -0.00010 -0.00002 66 8 F 1S -0.00219 0.00245 0.00468 -0.00205 0.00288 67 2S 0.00736 -0.00566 -0.01328 0.00563 -0.00808 68 2PX -0.02518 0.00393 0.00069 -0.00300 0.01553 69 2PY -0.01051 -0.00220 -0.02303 0.01652 -0.01533 70 2PZ -0.01730 0.02448 0.01651 0.01098 -0.01236 71 3S 0.00494 -0.00184 -0.00618 0.00334 -0.00390 72 3PX -0.01764 0.00217 -0.00091 -0.00211 0.00998 73 3PY -0.00835 -0.00037 -0.01485 0.01085 -0.00986 74 3PZ -0.01210 0.01759 0.01069 0.00830 -0.00912 75 4XX 0.00081 -0.00049 -0.00084 0.00013 -0.00093 76 4YY 0.00018 -0.00082 -0.00156 0.00104 -0.00096 77 4ZZ 0.00046 -0.00043 -0.00105 0.00010 -0.00018 78 4XY -0.00028 0.00030 0.00053 -0.00028 0.00074 79 4XZ 0.00040 -0.00034 -0.00039 -0.00009 -0.00001 80 4YZ -0.00022 0.00050 0.00070 -0.00002 -0.00011 31 32 33 34 35 31 3 H 1S 0.22438 32 2S 0.18239 0.17999 33 3PX -0.00029 0.00010 0.00016 34 3PY 0.00093 0.00081 -0.00004 0.00011 35 3PZ -0.00877 -0.00561 0.00002 -0.00003 0.00050 36 4 H 1S -0.03040 -0.05854 -0.00348 0.00379 -0.00127 37 2S -0.06490 -0.07521 -0.00370 0.00319 0.00150 38 3PX -0.00065 -0.00218 0.00000 0.00007 -0.00010 39 3PY -0.00108 0.00079 0.00013 -0.00009 0.00023 40 3PZ 0.00519 0.00426 -0.00007 0.00008 -0.00019 41 5 H 1S 0.02510 0.05279 -0.00114 0.00015 0.00029 42 2S 0.05279 0.08908 -0.00097 0.00059 -0.00045 43 3PX 0.00114 0.00097 -0.00009 0.00002 0.00002 44 3PY 0.00015 0.00059 -0.00002 0.00001 0.00001 45 3PZ -0.00029 0.00045 0.00002 -0.00001 0.00002 46 6 H 1S -0.00916 -0.01372 -0.00050 -0.00004 0.00065 47 2S -0.00251 -0.00788 -0.00138 0.00033 0.00084 48 3PX 0.00080 0.00147 -0.00008 0.00000 0.00001 49 3PY 0.00042 0.00051 0.00000 0.00000 -0.00002 50 3PZ -0.00080 -0.00171 0.00007 -0.00001 -0.00002 51 7 F 1S 0.00532 -0.00045 0.00006 0.00017 0.00061 52 2S -0.01776 -0.00376 -0.00022 -0.00061 -0.00104 53 2PX -0.01341 -0.02451 -0.00408 -0.00182 -0.00145 54 2PY 0.00503 0.02406 -0.00006 -0.00313 -0.00299 55 2PZ -0.08320 -0.16710 -0.00307 -0.00424 -0.00065 56 3S -0.01036 0.00782 0.00081 0.00097 0.00050 57 3PX -0.00736 -0.01462 -0.00294 -0.00088 -0.00078 58 3PY 0.00859 0.02257 0.00032 -0.00200 -0.00187 59 3PZ -0.06938 -0.12622 -0.00195 -0.00282 0.00002 60 4XX -0.00219 -0.00231 -0.00007 -0.00024 -0.00015 61 4YY -0.00243 -0.00196 -0.00018 -0.00016 -0.00027 62 4ZZ 0.00053 -0.00054 -0.00014 -0.00021 -0.00017 63 4XY 0.00079 -0.00025 -0.00005 -0.00011 -0.00025 64 4XZ 0.00174 -0.00072 -0.00009 -0.00010 -0.00019 65 4YZ 0.00212 -0.00084 -0.00012 -0.00011 -0.00025 66 8 F 1S 0.00449 0.00071 0.00017 -0.00015 -0.00005 67 2S -0.00549 0.00239 -0.00020 0.00022 0.00012 68 2PX 0.02468 0.02943 0.00059 -0.00121 -0.00142 69 2PY -0.01141 0.00613 0.00039 -0.00005 0.00002 70 2PZ -0.00333 0.06500 0.00095 0.00063 -0.00064 71 3S -0.03037 -0.02062 -0.00081 0.00041 0.00063 72 3PX 0.01968 0.02197 0.00069 -0.00091 -0.00113 73 3PY -0.01227 0.00075 0.00020 0.00001 0.00009 74 3PZ 0.00121 0.05049 0.00046 0.00047 -0.00042 75 4XX 0.00117 0.00070 0.00012 -0.00001 -0.00005 76 4YY 0.00099 0.00186 0.00005 0.00000 -0.00001 77 4ZZ 0.00332 0.00283 -0.00002 0.00001 -0.00003 78 4XY 0.00126 0.00135 -0.00009 0.00000 -0.00001 79 4XZ -0.00087 -0.00168 -0.00003 0.00000 0.00006 80 4YZ -0.00021 0.00079 0.00006 0.00001 -0.00003 36 37 38 39 40 36 4 H 1S 0.22548 37 2S 0.19384 0.20346 38 3PX 0.00478 0.00333 0.00022 39 3PY -0.00743 -0.00495 -0.00017 0.00039 40 3PZ 0.00172 0.00113 0.00000 -0.00008 0.00017 41 5 H 1S -0.00916 -0.00251 -0.00080 0.00042 0.00080 42 2S -0.01372 -0.00788 -0.00147 0.00051 0.00171 43 3PX 0.00050 0.00138 -0.00008 0.00000 0.00007 44 3PY -0.00004 0.00033 0.00000 0.00000 0.00001 45 3PZ -0.00065 -0.00084 0.00001 0.00002 -0.00002 46 6 H 1S -0.01018 0.00399 -0.00050 0.00012 -0.00009 47 2S 0.00399 0.02762 -0.00095 -0.00017 0.00046 48 3PX 0.00050 0.00095 -0.00009 -0.00001 0.00005 49 3PY 0.00012 -0.00017 0.00001 -0.00001 0.00000 50 3PZ 0.00009 -0.00046 0.00005 0.00000 -0.00004 51 7 F 1S 0.00509 -0.00139 -0.00022 0.00060 0.00003 52 2S -0.01559 -0.00158 0.00015 -0.00121 -0.00025 53 2PX 0.03682 0.08010 -0.00060 -0.00244 0.00068 54 2PY -0.07396 -0.14423 -0.00434 -0.00538 -0.00215 55 2PZ 0.02106 0.05826 0.00213 -0.00132 -0.00232 56 3S -0.01299 0.01258 0.00085 0.00118 0.00035 57 3PX 0.03380 0.06546 -0.00033 -0.00159 0.00072 58 3PY -0.05893 -0.10492 -0.00301 -0.00302 -0.00139 59 3PZ 0.01960 0.04507 0.00179 -0.00080 -0.00187 60 4XX -0.00265 -0.00190 -0.00006 -0.00015 -0.00011 61 4YY 0.00266 -0.00160 -0.00010 -0.00064 -0.00011 62 4ZZ -0.00242 -0.00197 -0.00010 -0.00011 -0.00002 63 4XY 0.00011 -0.00155 0.00002 -0.00026 -0.00003 64 4XZ -0.00020 0.00035 0.00003 -0.00007 0.00003 65 4YZ 0.00047 -0.00015 0.00002 -0.00018 0.00003 66 8 F 1S -0.00511 -0.00660 -0.00002 0.00007 -0.00005 67 2S 0.00890 0.00981 -0.00028 -0.00010 0.00020 68 2PX -0.04057 -0.11425 0.00164 0.00113 -0.00052 69 2PY 0.02443 0.00496 -0.00122 0.00051 0.00074 70 2PZ 0.00462 0.04631 0.00010 -0.00012 0.00102 71 3S 0.03356 0.04068 0.00111 -0.00087 -0.00023 72 3PX -0.03302 -0.08633 0.00109 0.00092 -0.00040 73 3PY 0.02202 0.00827 -0.00053 0.00018 0.00042 74 3PZ 0.00362 0.03384 -0.00017 -0.00005 0.00088 75 4XX -0.00226 -0.00137 -0.00011 0.00005 0.00000 76 4YY -0.00057 -0.00183 -0.00018 0.00007 0.00007 77 4ZZ -0.00167 -0.00322 -0.00016 0.00005 0.00007 78 4XY -0.00001 -0.00100 0.00001 -0.00001 0.00003 79 4XZ 0.00066 0.00083 -0.00001 -0.00001 -0.00003 80 4YZ -0.00018 0.00085 0.00004 -0.00001 0.00000 41 42 43 44 45 41 5 H 1S 0.22438 42 2S 0.18239 0.17999 43 3PX 0.00029 -0.00010 0.00016 44 3PY 0.00093 0.00081 0.00004 0.00011 45 3PZ 0.00877 0.00561 0.00002 0.00003 0.00050 46 6 H 1S -0.03040 -0.05854 0.00348 0.00379 0.00127 47 2S -0.06490 -0.07521 0.00370 0.00319 -0.00150 48 3PX 0.00065 0.00218 0.00000 -0.00007 -0.00010 49 3PY -0.00108 0.00079 -0.00013 -0.00009 -0.00023 50 3PZ -0.00519 -0.00426 -0.00007 -0.00008 -0.00019 51 7 F 1S 0.00449 0.00071 -0.00017 -0.00015 0.00005 52 2S -0.00549 0.00239 0.00020 0.00022 -0.00012 53 2PX -0.02468 -0.02943 0.00059 0.00121 -0.00142 54 2PY -0.01141 0.00613 -0.00039 -0.00005 -0.00002 55 2PZ 0.00333 -0.06500 0.00095 -0.00063 -0.00064 56 3S -0.03037 -0.02062 0.00081 0.00041 -0.00063 57 3PX -0.01968 -0.02197 0.00069 0.00091 -0.00113 58 3PY -0.01227 0.00075 -0.00020 0.00001 -0.00009 59 3PZ -0.00121 -0.05049 0.00046 -0.00047 -0.00042 60 4XX 0.00117 0.00070 -0.00012 -0.00001 0.00005 61 4YY 0.00099 0.00186 -0.00005 0.00000 0.00001 62 4ZZ 0.00332 0.00283 0.00002 0.00001 0.00003 63 4XY -0.00126 -0.00135 -0.00009 0.00000 -0.00001 64 4XZ -0.00087 -0.00168 0.00003 0.00000 -0.00006 65 4YZ 0.00021 -0.00079 0.00006 -0.00001 -0.00003 66 8 F 1S 0.00532 -0.00045 -0.00006 0.00017 -0.00061 67 2S -0.01776 -0.00376 0.00022 -0.00061 0.00104 68 2PX 0.01341 0.02451 -0.00408 0.00182 -0.00145 69 2PY 0.00503 0.02406 0.00006 -0.00313 0.00299 70 2PZ 0.08320 0.16710 -0.00307 0.00424 -0.00065 71 3S -0.01036 0.00782 -0.00081 0.00097 -0.00050 72 3PX 0.00736 0.01462 -0.00294 0.00088 -0.00078 73 3PY 0.00859 0.02257 -0.00032 -0.00200 0.00187 74 3PZ 0.06938 0.12622 -0.00195 0.00282 0.00002 75 4XX -0.00219 -0.00231 0.00007 -0.00024 0.00015 76 4YY -0.00243 -0.00196 0.00018 -0.00016 0.00027 77 4ZZ 0.00053 -0.00054 0.00014 -0.00021 0.00017 78 4XY -0.00079 0.00025 -0.00005 0.00011 -0.00025 79 4XZ 0.00174 -0.00072 0.00009 -0.00010 0.00019 80 4YZ -0.00212 0.00084 -0.00012 0.00011 -0.00025 46 47 48 49 50 46 6 H 1S 0.22548 47 2S 0.19384 0.20346 48 3PX -0.00478 -0.00333 0.00022 49 3PY -0.00743 -0.00495 0.00017 0.00039 50 3PZ -0.00172 -0.00113 0.00000 0.00008 0.00017 51 7 F 1S -0.00511 -0.00660 0.00002 0.00007 0.00005 52 2S 0.00890 0.00981 0.00028 -0.00010 -0.00020 53 2PX 0.04057 0.11425 0.00164 -0.00113 -0.00052 54 2PY 0.02443 0.00496 0.00122 0.00051 -0.00074 55 2PZ -0.00462 -0.04631 0.00010 0.00012 0.00102 56 3S 0.03356 0.04068 -0.00111 -0.00087 0.00023 57 3PX 0.03302 0.08633 0.00109 -0.00092 -0.00040 58 3PY 0.02202 0.00827 0.00053 0.00018 -0.00042 59 3PZ -0.00362 -0.03384 -0.00017 0.00005 0.00088 60 4XX -0.00226 -0.00137 0.00011 0.00005 0.00000 61 4YY -0.00057 -0.00183 0.00018 0.00007 -0.00007 62 4ZZ -0.00167 -0.00322 0.00016 0.00005 -0.00007 63 4XY 0.00001 0.00100 0.00001 0.00001 0.00003 64 4XZ 0.00066 0.00083 0.00001 -0.00001 0.00003 65 4YZ 0.00018 -0.00085 0.00004 0.00001 0.00000 66 8 F 1S 0.00509 -0.00139 0.00022 0.00060 -0.00003 67 2S -0.01559 -0.00158 -0.00015 -0.00121 0.00025 68 2PX -0.03682 -0.08010 -0.00060 0.00244 0.00068 69 2PY -0.07396 -0.14423 0.00434 -0.00538 0.00215 70 2PZ -0.02106 -0.05826 0.00213 0.00132 -0.00232 71 3S -0.01299 0.01258 -0.00085 0.00118 -0.00035 72 3PX -0.03380 -0.06546 -0.00033 0.00159 0.00072 73 3PY -0.05893 -0.10492 0.00301 -0.00302 0.00139 74 3PZ -0.01960 -0.04507 0.00179 0.00080 -0.00187 75 4XX -0.00265 -0.00190 0.00006 -0.00015 0.00011 76 4YY 0.00266 -0.00160 0.00010 -0.00064 0.00011 77 4ZZ -0.00242 -0.00197 0.00010 -0.00011 0.00002 78 4XY -0.00011 0.00155 0.00002 0.00026 -0.00003 79 4XZ -0.00020 0.00035 -0.00003 -0.00007 -0.00003 80 4YZ -0.00047 0.00015 0.00002 0.00018 0.00003 51 52 53 54 55 51 7 F 1S 2.08567 52 2S -0.20879 0.54597 53 2PX 0.01774 -0.02479 0.81099 54 2PY 0.02802 -0.02278 -0.10146 0.73814 55 2PZ 0.01315 -0.00481 -0.04444 -0.06814 0.85263 56 3S -0.23665 0.56891 -0.09525 -0.20088 -0.10967 57 3PX 0.01103 -0.01880 0.55479 -0.09479 -0.04526 58 3PY 0.01769 -0.01820 -0.08643 0.48051 -0.06565 59 3PZ 0.00857 -0.00482 -0.03777 -0.06330 0.58649 60 4XX -0.01904 0.00796 0.02641 0.00835 0.00682 61 4YY -0.02027 0.01113 -0.00025 0.04221 0.00573 62 4ZZ -0.01815 0.00632 0.00171 0.01019 0.02213 63 4XY -0.00233 0.00503 0.01889 0.01058 -0.00244 64 4XZ -0.00101 0.00219 0.00839 -0.00196 0.01354 65 4YZ -0.00136 0.00327 -0.00181 0.00637 0.02008 66 8 F 1S 0.00004 -0.00035 0.00032 0.00135 -0.00281 67 2S -0.00035 0.00019 -0.00491 0.00557 -0.00978 68 2PX -0.00032 0.00491 0.00478 -0.00395 0.00798 69 2PY 0.00135 0.00557 0.00395 -0.01439 0.00193 70 2PZ 0.00281 0.00978 0.00798 -0.00193 0.00044 71 3S 0.00076 0.00057 0.00556 -0.02653 0.05518 72 3PX -0.00032 0.00291 -0.00237 -0.00056 -0.00234 73 3PY 0.00165 0.00267 0.00452 -0.01581 0.00824 74 3PZ 0.00222 0.00645 0.01435 -0.00239 -0.00564 75 4XX 0.00013 -0.00061 -0.00272 0.00370 -0.00565 76 4YY -0.00007 0.00009 -0.00024 0.00365 -0.00733 77 4ZZ 0.00012 -0.00072 -0.00426 0.00451 -0.00733 78 4XY -0.00027 0.00058 0.00314 -0.00027 -0.00091 79 4XZ 0.00005 -0.00035 -0.00076 -0.00029 0.00069 80 4YZ 0.00006 0.00015 0.00047 -0.00009 -0.00022 56 57 58 59 60 56 3S 0.67911 57 3PX -0.05613 0.38159 58 3PY -0.12597 -0.07507 0.31480 59 3PZ -0.07099 -0.03553 -0.05569 0.40502 60 4XX 0.00030 0.01700 0.00433 0.00419 0.00169 61 4YY -0.00220 -0.00187 0.02650 0.00296 0.00117 62 4ZZ -0.00094 0.00017 0.00577 0.01459 0.00083 63 4XY -0.00012 0.01225 0.00628 -0.00207 0.00102 64 4XZ -0.00024 0.00545 -0.00178 0.00905 0.00046 65 4YZ -0.00131 -0.00184 0.00358 0.01338 0.00030 66 8 F 1S 0.00076 0.00032 0.00165 -0.00222 0.00013 67 2S 0.00057 -0.00291 0.00267 -0.00645 -0.00061 68 2PX -0.00556 -0.00237 -0.00452 0.01435 0.00272 69 2PY -0.02653 0.00056 -0.01581 0.00239 0.00370 70 2PZ -0.05518 -0.00234 -0.00824 -0.00564 0.00565 71 3S -0.00406 0.00373 -0.02130 0.04035 -0.00028 72 3PX -0.00373 -0.00591 -0.00129 0.00459 0.00193 73 3PY -0.02130 0.00129 -0.01550 0.00691 0.00275 74 3PZ -0.04035 0.00459 -0.00691 -0.00861 0.00420 75 4XX -0.00028 -0.00193 0.00275 -0.00420 -0.00005 76 4YY 0.00000 -0.00002 0.00254 -0.00513 0.00000 77 4ZZ 0.00050 -0.00272 0.00327 -0.00522 -0.00025 78 4XY 0.00089 0.00226 -0.00023 -0.00056 0.00001 79 4XZ 0.00043 -0.00040 -0.00017 0.00051 -0.00010 80 4YZ -0.00075 0.00016 -0.00008 -0.00024 0.00010 61 62 63 64 65 61 4YY 0.00334 62 4ZZ 0.00124 0.00123 63 4XY 0.00093 0.00029 0.00087 64 4XZ 0.00013 0.00045 0.00024 0.00039 65 4YZ 0.00071 0.00076 0.00013 0.00039 0.00068 66 8 F 1S -0.00007 0.00012 0.00027 0.00005 -0.00006 67 2S 0.00009 -0.00072 -0.00058 -0.00035 -0.00015 68 2PX 0.00024 0.00426 0.00314 0.00076 0.00047 69 2PY 0.00365 0.00451 0.00027 -0.00029 0.00009 70 2PZ 0.00733 0.00733 -0.00091 -0.00069 -0.00022 71 3S 0.00000 0.00050 -0.00089 0.00043 0.00075 72 3PX 0.00002 0.00272 0.00226 0.00040 0.00016 73 3PY 0.00254 0.00327 0.00023 -0.00017 0.00008 74 3PZ 0.00513 0.00522 -0.00056 -0.00051 -0.00024 75 4XX 0.00000 -0.00025 -0.00001 -0.00010 -0.00010 76 4YY 0.00018 -0.00002 0.00002 -0.00011 -0.00011 77 4ZZ -0.00002 -0.00020 -0.00005 -0.00013 -0.00008 78 4XY -0.00002 0.00005 0.00008 0.00004 0.00000 79 4XZ -0.00011 -0.00013 -0.00004 -0.00001 0.00000 80 4YZ 0.00011 0.00008 0.00000 0.00000 -0.00002 66 67 68 69 70 66 8 F 1S 2.08567 67 2S -0.20879 0.54597 68 2PX -0.01774 0.02479 0.81099 69 2PY 0.02802 -0.02278 0.10146 0.73814 70 2PZ -0.01315 0.00481 -0.04444 0.06814 0.85263 71 3S -0.23665 0.56891 0.09525 -0.20088 0.10967 72 3PX -0.01103 0.01880 0.55479 0.09479 -0.04526 73 3PY 0.01769 -0.01820 0.08643 0.48051 0.06565 74 3PZ -0.00857 0.00482 -0.03777 0.06330 0.58649 75 4XX -0.01904 0.00796 -0.02641 0.00835 -0.00682 76 4YY -0.02027 0.01113 0.00025 0.04221 -0.00573 77 4ZZ -0.01815 0.00632 -0.00171 0.01019 -0.02213 78 4XY 0.00233 -0.00503 0.01889 -0.01058 -0.00244 79 4XZ -0.00101 0.00219 -0.00839 -0.00196 -0.01354 80 4YZ 0.00136 -0.00327 -0.00181 -0.00637 0.02008 71 72 73 74 75 71 3S 0.67911 72 3PX 0.05613 0.38159 73 3PY -0.12597 0.07507 0.31480 74 3PZ 0.07099 -0.03553 0.05569 0.40502 75 4XX 0.00030 -0.01700 0.00433 -0.00419 0.00169 76 4YY -0.00220 0.00187 0.02650 -0.00296 0.00117 77 4ZZ -0.00094 -0.00017 0.00577 -0.01459 0.00083 78 4XY 0.00012 0.01225 -0.00628 -0.00207 -0.00102 79 4XZ -0.00024 -0.00545 -0.00178 -0.00905 0.00046 80 4YZ 0.00131 -0.00184 -0.00358 0.01338 -0.00030 76 77 78 79 80 76 4YY 0.00334 77 4ZZ 0.00124 0.00123 78 4XY -0.00093 -0.00029 0.00087 79 4XZ 0.00013 0.00045 -0.00024 0.00039 80 4YZ -0.00071 -0.00076 0.00013 -0.00039 0.00068 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05046 2 2S -0.01388 0.33578 3 2PX 0.00000 0.00000 0.39178 4 2PY 0.00000 0.00000 0.00000 0.34097 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41933 6 3S -0.03026 0.22391 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06788 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05783 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08322 10 4XX -0.00111 -0.00552 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00643 0.00000 0.00000 0.00000 12 4ZZ -0.00112 -0.00549 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00020 -0.00125 0.00000 -0.00026 17 2S -0.00020 0.00562 0.02528 0.00000 0.00533 18 2PX -0.00125 0.02528 0.05615 0.00000 0.01889 19 2PY 0.00000 0.00000 0.00000 0.00211 0.00000 20 2PZ -0.00026 0.00533 0.01889 0.00000 -0.00069 21 3S 0.00032 0.00166 0.02833 0.00000 0.00670 22 3PX -0.00049 0.00914 0.01184 0.00000 0.00977 23 3PY 0.00000 0.00000 0.00000 0.00238 0.00000 24 3PZ -0.00009 0.00227 0.01025 0.00000 -0.00149 25 4XX -0.00011 0.00241 0.00137 0.00000 0.00156 26 4YY 0.00000 -0.00041 -0.00106 0.00000 -0.00016 27 4ZZ 0.00000 -0.00020 -0.00076 0.00000 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00097 0.00000 29 4XZ -0.00006 0.00110 0.00202 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 31 3 H 1S -0.00188 0.03218 0.00034 0.00120 0.09930 32 2S -0.00119 0.01681 0.00001 0.00106 0.06279 33 3PX 0.00000 0.00001 0.00105 0.00000 0.00004 34 3PY 0.00000 0.00002 -0.00001 0.00082 0.00005 35 3PZ -0.00024 0.00312 0.00003 0.00006 0.00278 36 4 H 1S -0.00182 0.03058 0.02494 0.06993 0.00622 37 2S -0.00081 0.01101 0.02007 0.04510 0.00448 38 3PX -0.00005 0.00073 0.00008 0.00110 0.00017 39 3PY -0.00017 0.00217 0.00120 0.00098 0.00023 40 3PZ -0.00001 0.00016 0.00014 0.00018 0.00084 41 5 H 1S 0.00000 -0.00014 -0.00031 0.00001 -0.00033 42 2S 0.00016 -0.00279 -0.00345 0.00005 -0.00608 43 3PX 0.00000 0.00001 0.00003 0.00000 0.00003 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00002 0.00000 0.00002 46 6 H 1S 0.00000 -0.00025 -0.00039 0.00001 -0.00005 47 2S 0.00027 -0.00476 -0.00686 0.00025 -0.00064 48 3PX 0.00000 0.00001 0.00007 0.00001 0.00001 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 7 F 1S 0.00000 0.00002 -0.00008 -0.00018 -0.00004 52 2S 0.00000 -0.00025 0.00251 0.00544 0.00127 53 2PX -0.00003 0.00362 0.00225 0.01113 0.00244 54 2PY -0.00007 0.00778 0.01100 0.01658 0.00456 55 2PZ -0.00001 0.00164 0.00230 0.00451 -0.00060 56 3S 0.00089 -0.01532 -0.00476 -0.00779 -0.00191 57 3PX -0.00101 0.00959 -0.00146 0.01856 0.00407 58 3PY -0.00202 0.02080 0.01818 0.02102 0.00737 59 3PZ -0.00043 0.00462 0.00365 0.00737 -0.00606 60 4XX -0.00005 0.00091 0.00008 0.00285 0.00070 61 4YY -0.00018 0.00247 0.00348 0.00165 0.00149 62 4ZZ -0.00001 0.00033 0.00068 0.00144 0.00000 63 4XY -0.00016 0.00148 0.00007 0.00133 0.00057 64 4XZ -0.00003 0.00030 0.00003 0.00054 0.00007 65 4YZ -0.00007 0.00060 0.00053 0.00051 0.00013 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 68 2PX 0.00000 -0.00004 -0.00019 -0.00003 0.00000 69 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 70 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 71 3S 0.00000 -0.00011 -0.00075 -0.00043 0.00005 72 3PX 0.00003 -0.00167 -0.00445 -0.00069 -0.00005 73 3PY 0.00000 0.00008 -0.00041 -0.00008 0.00004 74 3PZ 0.00000 -0.00005 -0.00015 0.00001 0.00006 75 4XX 0.00000 0.00000 0.00005 0.00003 0.00000 76 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27095 7 3PX 0.00000 0.05452 8 3PY 0.00000 0.00000 0.05070 9 3PZ 0.00000 0.00000 0.00000 0.07311 10 4XX -0.00402 0.00000 0.00000 0.00000 0.00203 11 4YY -0.00542 0.00000 0.00000 0.00000 -0.00016 12 4ZZ -0.00240 0.00000 0.00000 0.00000 -0.00015 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00032 -0.00049 0.00000 -0.00009 -0.00011 17 2S 0.00166 0.00914 0.00000 0.00227 0.00241 18 2PX 0.02833 0.01184 0.00000 0.01025 0.00137 19 2PY 0.00000 0.00000 0.00238 0.00000 0.00000 20 2PZ 0.00670 0.00977 0.00000 -0.00149 0.00156 21 3S -0.01422 0.00339 0.00000 0.00180 0.00412 22 3PX 0.00339 0.00134 0.00000 0.00340 0.00125 23 3PY 0.00000 0.00000 -0.00309 0.00000 0.00000 24 3PZ 0.00180 0.00340 0.00000 -0.00585 0.00129 25 4XX 0.00412 0.00125 0.00000 0.00129 -0.00003 26 4YY -0.00151 -0.00088 0.00000 -0.00078 -0.00001 27 4ZZ -0.00086 -0.00136 0.00000 -0.00025 -0.00012 28 4XY 0.00000 0.00000 0.00054 0.00000 0.00000 29 4XZ 0.00057 0.00021 0.00000 0.00014 0.00001 30 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 31 3 H 1S 0.03976 0.00021 -0.00018 0.04351 -0.00113 32 2S 0.02035 -0.00020 0.00016 0.03353 -0.00277 33 3PX 0.00000 0.00036 0.00000 0.00002 0.00000 34 3PY 0.00001 0.00000 0.00037 0.00000 0.00000 35 3PZ 0.00152 0.00001 -0.00001 0.00013 -0.00005 36 4 H 1S 0.03591 0.00766 0.03018 0.00162 -0.00142 37 2S 0.00462 0.00910 0.01997 0.00015 -0.00265 38 3PX 0.00039 0.00016 0.00018 0.00002 0.00000 39 3PY 0.00097 0.00015 -0.00003 0.00002 -0.00006 40 3PZ 0.00008 0.00002 0.00003 0.00044 -0.00002 41 5 H 1S -0.00298 -0.00378 0.00018 -0.00070 -0.00001 42 2S -0.01127 -0.00906 0.00036 -0.00151 -0.00041 43 3PX 0.00009 0.00004 0.00000 0.00017 0.00000 44 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 45 3PZ -0.00004 -0.00003 0.00000 0.00004 0.00000 46 6 H 1S -0.00430 -0.00094 0.00018 -0.00094 0.00005 47 2S -0.01613 -0.00112 0.00092 -0.00266 -0.00018 48 3PX 0.00004 0.00014 0.00003 0.00000 0.00000 49 3PY -0.00004 -0.00001 0.00000 -0.00001 0.00000 50 3PZ 0.00002 0.00004 0.00001 -0.00002 0.00000 51 7 F 1S 0.00090 -0.00004 0.00011 0.00005 0.00000 52 2S -0.01210 0.00127 0.00040 -0.00007 0.00001 53 2PX 0.00244 0.00250 0.00325 0.00039 -0.00032 54 2PY 0.00380 0.00706 0.00046 0.00336 0.00087 55 2PZ 0.00077 0.00124 0.00455 0.00523 0.00027 56 3S -0.04041 -0.00600 -0.01284 -0.00350 0.00001 57 3PX 0.00601 0.00992 0.00576 0.00045 -0.00144 58 3PY 0.00883 0.01414 -0.00035 0.00677 0.00248 59 3PZ 0.00222 0.00233 0.00939 0.01472 0.00083 60 4XX 0.00074 -0.00029 0.00157 0.00042 -0.00002 61 4YY 0.00146 0.00206 0.00034 0.00089 0.00008 62 4ZZ 0.00006 0.00075 0.00151 -0.00015 0.00001 63 4XY 0.00045 0.00009 0.00001 0.00010 -0.00002 64 4XZ 0.00009 0.00002 0.00009 0.00016 -0.00001 65 4YZ 0.00016 0.00009 0.00002 0.00027 0.00001 66 8 F 1S -0.00002 -0.00004 -0.00001 0.00000 0.00000 67 2S 0.00026 0.00031 -0.00005 0.00004 0.00000 68 2PX -0.00293 -0.00218 0.00158 -0.00028 0.00001 69 2PY 0.00026 -0.00063 -0.00004 0.00009 0.00000 70 2PZ -0.00014 -0.00013 0.00015 -0.00034 0.00000 71 3S 0.00067 0.00122 0.00036 0.00016 -0.00003 72 3PX -0.01473 -0.00789 0.00581 -0.00103 0.00016 73 3PY 0.00144 -0.00209 0.00006 0.00037 0.00009 74 3PZ -0.00071 -0.00052 0.00054 -0.00153 -0.00001 75 4XX -0.00010 0.00002 0.00014 -0.00002 0.00001 76 4YY 0.00001 -0.00015 -0.00007 0.00001 0.00000 77 4ZZ 0.00007 -0.00009 -0.00011 0.00000 0.00000 78 4XY -0.00006 -0.00003 0.00001 0.00000 0.00001 79 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 80 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 11 12 13 14 15 11 4YY 0.00259 12 4ZZ -0.00033 0.00227 13 4XY 0.00000 0.00000 0.00214 14 4XZ 0.00000 0.00000 0.00000 0.00108 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 16 2 C 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 17 2S -0.00041 -0.00020 0.00000 0.00110 0.00000 18 2PX -0.00106 -0.00076 0.00000 0.00202 0.00000 19 2PY 0.00000 0.00000 0.00097 0.00000 0.00009 20 2PZ -0.00016 -0.00011 0.00000 0.00002 0.00000 21 3S -0.00151 -0.00086 0.00000 0.00057 0.00000 22 3PX -0.00088 -0.00136 0.00000 0.00021 0.00000 23 3PY 0.00000 0.00000 0.00054 0.00000 0.00014 24 3PZ -0.00078 -0.00025 0.00000 0.00014 0.00000 25 4XX -0.00001 -0.00012 0.00000 0.00001 0.00000 26 4YY 0.00003 -0.00001 0.00000 -0.00005 0.00000 27 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00016 0.00000 0.00003 29 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 31 3 H 1S -0.00149 0.00616 0.00001 0.00011 0.00001 32 2S -0.00403 0.00715 0.00000 0.00004 -0.00002 33 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 34 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00005 35 3PZ -0.00006 0.00007 0.00000 0.00000 0.00000 36 4 H 1S 0.00301 -0.00127 0.00261 0.00004 0.00072 37 2S 0.00568 -0.00329 0.00060 0.00000 0.00016 38 3PX -0.00001 -0.00003 -0.00001 0.00000 0.00003 39 3PY 0.00003 -0.00005 0.00002 0.00002 0.00000 40 3PZ -0.00002 -0.00001 0.00002 -0.00001 -0.00001 41 5 H 1S 0.00000 0.00008 0.00000 0.00006 0.00000 42 2S -0.00020 0.00118 0.00001 0.00007 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00001 -0.00001 0.00007 -0.00001 0.00000 47 2S 0.00047 -0.00013 0.00021 -0.00009 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 F 1S -0.00003 0.00001 -0.00007 -0.00001 -0.00003 52 2S 0.00081 -0.00019 0.00154 0.00029 0.00060 53 2PX 0.00251 -0.00012 0.00004 0.00007 0.00107 54 2PY -0.00086 -0.00009 0.00267 0.00113 0.00114 55 2PZ 0.00111 0.00019 0.00113 0.00006 0.00010 56 3S 0.00121 -0.00028 0.00087 0.00021 0.00035 57 3PX 0.00506 -0.00039 0.00000 0.00000 0.00106 58 3PY -0.00180 -0.00009 0.00175 0.00115 0.00075 59 3PZ 0.00223 -0.00049 0.00113 0.00058 0.00090 60 4XX 0.00019 -0.00005 0.00004 0.00000 0.00013 61 4YY 0.00003 -0.00012 0.00029 0.00017 0.00012 62 4ZZ 0.00007 -0.00002 0.00015 0.00000 0.00000 63 4XY 0.00005 -0.00004 0.00005 0.00002 0.00011 64 4XZ 0.00006 0.00000 0.00002 0.00000 0.00000 65 4YZ 0.00003 0.00001 0.00010 0.00000 0.00001 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00004 -0.00001 -0.00001 0.00000 0.00000 72 3PX 0.00013 -0.00006 0.00021 -0.00002 0.00000 73 3PY 0.00001 0.00000 0.00005 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05046 17 2S -0.01388 0.33578 18 2PX 0.00000 0.00000 0.39178 19 2PY 0.00000 0.00000 0.00000 0.34097 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41933 21 3S -0.03026 0.22391 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06788 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05783 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08322 25 4XX -0.00111 -0.00552 0.00000 0.00000 0.00000 26 4YY -0.00104 -0.00643 0.00000 0.00000 0.00000 27 4ZZ -0.00112 -0.00549 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00014 -0.00031 0.00001 -0.00033 32 2S 0.00016 -0.00279 -0.00345 0.00005 -0.00608 33 3PX 0.00000 0.00001 0.00003 0.00000 0.00003 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00002 0.00000 0.00002 36 4 H 1S 0.00000 -0.00025 -0.00039 0.00001 -0.00005 37 2S 0.00027 -0.00476 -0.00686 0.00025 -0.00064 38 3PX 0.00000 0.00001 0.00007 0.00001 0.00001 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 41 5 H 1S -0.00188 0.03218 0.00034 0.00120 0.09930 42 2S -0.00119 0.01681 0.00001 0.00106 0.06279 43 3PX 0.00000 0.00001 0.00105 0.00000 0.00004 44 3PY 0.00000 0.00002 -0.00001 0.00082 0.00005 45 3PZ -0.00024 0.00312 0.00003 0.00006 0.00278 46 6 H 1S -0.00182 0.03058 0.02494 0.06993 0.00622 47 2S -0.00081 0.01101 0.02007 0.04510 0.00448 48 3PX -0.00005 0.00073 0.00008 0.00110 0.00017 49 3PY -0.00017 0.00217 0.00120 0.00098 0.00023 50 3PZ -0.00001 0.00016 0.00014 0.00018 0.00084 51 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 53 2PX 0.00000 -0.00004 -0.00019 -0.00003 0.00000 54 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 55 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 56 3S 0.00000 -0.00011 -0.00075 -0.00043 0.00005 57 3PX 0.00003 -0.00167 -0.00445 -0.00069 -0.00005 58 3PY 0.00000 0.00008 -0.00041 -0.00008 0.00004 59 3PZ 0.00000 -0.00005 -0.00015 0.00001 0.00006 60 4XX 0.00000 0.00000 0.00005 0.00003 0.00000 61 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 0.00002 -0.00008 -0.00018 -0.00004 67 2S 0.00000 -0.00025 0.00251 0.00544 0.00127 68 2PX -0.00003 0.00362 0.00225 0.01113 0.00244 69 2PY -0.00007 0.00778 0.01100 0.01658 0.00456 70 2PZ -0.00001 0.00164 0.00230 0.00451 -0.00060 71 3S 0.00089 -0.01532 -0.00476 -0.00779 -0.00191 72 3PX -0.00101 0.00959 -0.00146 0.01856 0.00407 73 3PY -0.00202 0.02080 0.01818 0.02102 0.00737 74 3PZ -0.00043 0.00462 0.00365 0.00737 -0.00606 75 4XX -0.00005 0.00091 0.00008 0.00285 0.00070 76 4YY -0.00018 0.00247 0.00348 0.00165 0.00149 77 4ZZ -0.00001 0.00033 0.00068 0.00144 0.00000 78 4XY -0.00016 0.00148 0.00007 0.00133 0.00057 79 4XZ -0.00003 0.00030 0.00003 0.00054 0.00007 80 4YZ -0.00007 0.00060 0.00053 0.00051 0.00013 21 22 23 24 25 21 3S 0.27095 22 3PX 0.00000 0.05452 23 3PY 0.00000 0.00000 0.05070 24 3PZ 0.00000 0.00000 0.00000 0.07311 25 4XX -0.00402 0.00000 0.00000 0.00000 0.00203 26 4YY -0.00542 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00240 0.00000 0.00000 0.00000 -0.00015 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00298 -0.00378 0.00018 -0.00070 -0.00001 32 2S -0.01127 -0.00906 0.00036 -0.00151 -0.00041 33 3PX 0.00009 0.00004 0.00000 0.00017 0.00000 34 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 35 3PZ -0.00004 -0.00003 0.00000 0.00004 0.00000 36 4 H 1S -0.00430 -0.00094 0.00018 -0.00094 0.00005 37 2S -0.01613 -0.00112 0.00092 -0.00266 -0.00018 38 3PX 0.00004 0.00014 0.00003 0.00000 0.00000 39 3PY -0.00004 -0.00001 0.00000 -0.00001 0.00000 40 3PZ 0.00002 0.00004 0.00001 -0.00002 0.00000 41 5 H 1S 0.03976 0.00021 -0.00018 0.04351 -0.00113 42 2S 0.02035 -0.00020 0.00016 0.03353 -0.00277 43 3PX 0.00000 0.00036 0.00000 0.00002 0.00000 44 3PY 0.00001 0.00000 0.00037 0.00000 0.00000 45 3PZ 0.00152 0.00001 -0.00001 0.00013 -0.00005 46 6 H 1S 0.03591 0.00766 0.03018 0.00162 -0.00142 47 2S 0.00462 0.00910 0.01997 0.00015 -0.00265 48 3PX 0.00039 0.00016 0.00018 0.00002 0.00000 49 3PY 0.00097 0.00015 -0.00003 0.00002 -0.00006 50 3PZ 0.00008 0.00002 0.00003 0.00044 -0.00002 51 7 F 1S -0.00002 -0.00004 -0.00001 0.00000 0.00000 52 2S 0.00026 0.00031 -0.00005 0.00004 0.00000 53 2PX -0.00293 -0.00218 0.00158 -0.00028 0.00001 54 2PY 0.00026 -0.00063 -0.00004 0.00009 0.00000 55 2PZ -0.00014 -0.00013 0.00015 -0.00034 0.00000 56 3S 0.00067 0.00122 0.00036 0.00016 -0.00003 57 3PX -0.01473 -0.00789 0.00581 -0.00103 0.00016 58 3PY 0.00144 -0.00209 0.00006 0.00037 0.00009 59 3PZ -0.00071 -0.00052 0.00054 -0.00153 -0.00001 60 4XX -0.00010 0.00002 0.00014 -0.00002 0.00001 61 4YY 0.00001 -0.00015 -0.00007 0.00001 0.00000 62 4ZZ 0.00007 -0.00009 -0.00011 0.00000 0.00000 63 4XY -0.00006 -0.00003 0.00001 0.00000 0.00001 64 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 65 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 8 F 1S 0.00090 -0.00004 0.00011 0.00005 0.00000 67 2S -0.01210 0.00127 0.00040 -0.00007 0.00001 68 2PX 0.00244 0.00250 0.00325 0.00039 -0.00032 69 2PY 0.00380 0.00706 0.00046 0.00336 0.00087 70 2PZ 0.00077 0.00124 0.00455 0.00523 0.00027 71 3S -0.04041 -0.00600 -0.01284 -0.00350 0.00001 72 3PX 0.00601 0.00992 0.00576 0.00045 -0.00144 73 3PY 0.00883 0.01414 -0.00035 0.00677 0.00248 74 3PZ 0.00222 0.00233 0.00939 0.01472 0.00083 75 4XX 0.00074 -0.00029 0.00157 0.00042 -0.00002 76 4YY 0.00146 0.00206 0.00034 0.00089 0.00008 77 4ZZ 0.00006 0.00075 0.00151 -0.00015 0.00001 78 4XY 0.00045 0.00009 0.00001 0.00010 -0.00002 79 4XZ 0.00009 0.00002 0.00009 0.00016 -0.00001 80 4YZ 0.00016 0.00009 0.00002 0.00027 0.00001 26 27 28 29 30 26 4YY 0.00259 27 4ZZ -0.00033 0.00227 28 4XY 0.00000 0.00000 0.00214 29 4XZ 0.00000 0.00000 0.00000 0.00108 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 31 3 H 1S 0.00000 0.00008 0.00000 0.00006 0.00000 32 2S -0.00020 0.00118 0.00001 0.00007 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00001 -0.00001 0.00007 -0.00001 0.00000 37 2S 0.00047 -0.00013 0.00021 -0.00009 -0.00001 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00149 0.00616 0.00001 0.00011 0.00001 42 2S -0.00403 0.00715 0.00000 0.00004 -0.00002 43 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 44 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00005 45 3PZ -0.00006 0.00007 0.00000 0.00000 0.00000 46 6 H 1S 0.00301 -0.00127 0.00261 0.00004 0.00072 47 2S 0.00568 -0.00329 0.00060 0.00000 0.00016 48 3PX -0.00001 -0.00003 -0.00001 0.00000 0.00003 49 3PY 0.00003 -0.00005 0.00002 0.00002 0.00000 50 3PZ -0.00002 -0.00001 0.00002 -0.00001 -0.00001 51 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 54 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00004 -0.00001 -0.00001 0.00000 0.00000 57 3PX 0.00013 -0.00006 0.00021 -0.00002 0.00000 58 3PY 0.00001 0.00000 0.00005 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S -0.00003 0.00001 -0.00007 -0.00001 -0.00003 67 2S 0.00081 -0.00019 0.00154 0.00029 0.00060 68 2PX 0.00251 -0.00012 0.00004 0.00007 0.00107 69 2PY -0.00086 -0.00009 0.00267 0.00113 0.00114 70 2PZ 0.00111 0.00019 0.00113 0.00006 0.00010 71 3S 0.00121 -0.00028 0.00087 0.00021 0.00035 72 3PX 0.00506 -0.00039 0.00000 0.00000 0.00106 73 3PY -0.00180 -0.00009 0.00175 0.00115 0.00075 74 3PZ 0.00223 -0.00049 0.00113 0.00058 0.00090 75 4XX 0.00019 -0.00005 0.00004 0.00000 0.00013 76 4YY 0.00003 -0.00012 0.00029 0.00017 0.00012 77 4ZZ 0.00007 -0.00002 0.00015 0.00000 0.00000 78 4XY 0.00005 -0.00004 0.00005 0.00002 0.00011 79 4XZ 0.00006 0.00000 0.00002 0.00000 0.00000 80 4YZ 0.00003 0.00001 0.00010 0.00000 0.00001 31 32 33 34 35 31 3 H 1S 0.22438 32 2S 0.12007 0.17999 33 3PX 0.00000 0.00000 0.00016 34 3PY 0.00000 0.00000 0.00000 0.00011 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 36 4 H 1S -0.00054 -0.00863 0.00002 0.00004 0.00002 37 2S -0.00957 -0.02998 0.00012 0.00018 -0.00011 38 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 39 3PY 0.00001 -0.00004 0.00000 0.00000 0.00000 40 3PZ 0.00008 0.00032 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00045 0.00000 0.00000 0.00000 42 2S 0.00045 0.00607 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00044 0.00000 0.00000 0.00000 47 2S -0.00008 -0.00122 -0.00003 0.00000 -0.00001 48 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00003 -0.00024 0.00000 0.00000 0.00000 53 2PX -0.00001 -0.00045 0.00000 0.00000 0.00000 54 2PY 0.00001 0.00052 0.00000 0.00000 0.00000 55 2PZ -0.00018 -0.00579 0.00000 0.00000 0.00000 56 3S -0.00029 0.00136 -0.00001 -0.00001 -0.00001 57 3PX -0.00025 -0.00148 0.00001 0.00002 0.00003 58 3PY 0.00034 0.00271 -0.00001 0.00002 0.00007 59 3PZ -0.00443 -0.02429 0.00006 0.00011 0.00000 60 4XX -0.00001 -0.00023 0.00000 0.00000 0.00000 61 4YY -0.00002 -0.00020 0.00000 0.00000 0.00000 62 4ZZ 0.00001 -0.00007 0.00000 0.00000 0.00000 63 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 64 4XZ 0.00002 -0.00003 0.00000 0.00000 0.00000 65 4YZ 0.00003 -0.00004 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00004 0.00000 0.00000 0.00000 68 2PX 0.00000 -0.00035 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00047 0.00000 0.00000 0.00000 71 3S -0.00010 -0.00131 0.00000 0.00000 0.00000 72 3PX -0.00020 -0.00200 -0.00001 0.00000 -0.00001 73 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 74 3PZ 0.00001 0.00276 0.00000 0.00000 0.00000 75 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00009 0.00000 0.00000 0.00000 78 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.22548 37 2S 0.12761 0.20346 38 3PX 0.00000 0.00000 0.00022 39 3PY 0.00000 0.00000 0.00000 0.00039 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 41 5 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 42 2S -0.00044 -0.00122 -0.00003 -0.00001 -0.00003 43 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 0.00017 0.00000 0.00000 0.00000 47 2S 0.00017 0.00518 -0.00003 0.00000 0.00000 48 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 52 2S -0.00002 -0.00010 0.00000 0.00000 0.00000 53 2PX 0.00001 0.00041 0.00000 0.00000 0.00000 54 2PY -0.00020 -0.00633 0.00000 0.00001 0.00000 55 2PZ 0.00001 0.00029 0.00000 0.00000 0.00000 56 3S -0.00035 0.00218 0.00000 -0.00003 0.00000 57 3PX 0.00031 0.00184 0.00000 0.00002 0.00000 58 3PY -0.00475 -0.02563 0.00003 0.00026 0.00002 59 3PZ 0.00018 0.00127 0.00000 0.00001 -0.00002 60 4XX -0.00001 -0.00017 0.00000 0.00000 0.00000 61 4YY 0.00007 -0.00024 0.00000 0.00002 0.00000 62 4ZZ -0.00001 -0.00017 0.00000 0.00000 0.00000 63 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00002 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00046 0.00000 0.00000 0.00000 72 3PX 0.00001 0.00182 0.00000 0.00000 0.00000 73 3PY 0.00001 0.00013 0.00000 0.00000 0.00000 74 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 75 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 76 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 77 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.22438 42 2S 0.12007 0.17999 43 3PX 0.00000 0.00000 0.00016 44 3PY 0.00000 0.00000 0.00000 0.00011 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 46 6 H 1S -0.00054 -0.00863 0.00002 0.00004 0.00002 47 2S -0.00957 -0.02998 0.00012 0.00018 -0.00011 48 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 49 3PY 0.00001 -0.00004 0.00000 0.00000 0.00000 50 3PZ 0.00008 0.00032 0.00000 0.00000 0.00000 51 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00004 0.00000 0.00000 0.00000 53 2PX 0.00000 -0.00035 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00047 0.00000 0.00000 0.00000 56 3S -0.00010 -0.00131 0.00000 0.00000 0.00000 57 3PX -0.00020 -0.00200 -0.00001 0.00000 -0.00001 58 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 59 3PZ 0.00001 0.00276 0.00000 0.00000 0.00000 60 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 61 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00009 0.00000 0.00000 0.00000 63 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S -0.00003 -0.00024 0.00000 0.00000 0.00000 68 2PX -0.00001 -0.00045 0.00000 0.00000 0.00000 69 2PY 0.00001 0.00052 0.00000 0.00000 0.00000 70 2PZ -0.00018 -0.00579 0.00000 0.00000 0.00000 71 3S -0.00029 0.00136 -0.00001 -0.00001 -0.00001 72 3PX -0.00025 -0.00148 0.00001 0.00002 0.00003 73 3PY 0.00034 0.00271 -0.00001 0.00002 0.00007 74 3PZ -0.00443 -0.02429 0.00006 0.00011 0.00000 75 4XX -0.00001 -0.00023 0.00000 0.00000 0.00000 76 4YY -0.00002 -0.00020 0.00000 0.00000 0.00000 77 4ZZ 0.00001 -0.00007 0.00000 0.00000 0.00000 78 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 79 4XZ 0.00002 -0.00003 0.00000 0.00000 0.00000 80 4YZ 0.00003 -0.00004 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.22548 47 2S 0.12761 0.20346 48 3PX 0.00000 0.00000 0.00022 49 3PY 0.00000 0.00000 0.00000 0.00039 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 51 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00002 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00000 0.00046 0.00000 0.00000 0.00000 57 3PX 0.00001 0.00182 0.00000 0.00000 0.00000 58 3PY 0.00001 0.00013 0.00000 0.00000 0.00000 59 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 60 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 67 2S -0.00002 -0.00010 0.00000 0.00000 0.00000 68 2PX 0.00001 0.00041 0.00000 0.00000 0.00000 69 2PY -0.00020 -0.00633 0.00000 0.00001 0.00000 70 2PZ 0.00001 0.00029 0.00000 0.00000 0.00000 71 3S -0.00035 0.00218 0.00000 -0.00003 0.00000 72 3PX 0.00031 0.00184 0.00000 0.00002 0.00000 73 3PY -0.00475 -0.02563 0.00003 0.00026 0.00002 74 3PZ 0.00018 0.00127 0.00000 0.00001 -0.00002 75 4XX -0.00001 -0.00017 0.00000 0.00000 0.00000 76 4YY 0.00007 -0.00024 0.00000 0.00002 0.00000 77 4ZZ -0.00001 -0.00017 0.00000 0.00000 0.00000 78 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 F 1S 2.08567 52 2S -0.05101 0.54597 53 2PX 0.00000 0.00000 0.81099 54 2PY 0.00000 0.00000 0.00000 0.73814 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.85263 56 3S -0.04062 0.43437 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.27713 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.24002 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.29296 60 4XX -0.00044 0.00356 0.00000 0.00000 0.00000 61 4YY -0.00047 0.00498 0.00000 0.00000 0.00000 62 4ZZ -0.00042 0.00283 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.67911 57 3PX 0.00000 0.38159 58 3PY 0.00000 0.00000 0.31480 59 3PZ 0.00000 0.00000 0.00000 0.40502 60 4XX 0.00021 0.00000 0.00000 0.00000 0.00169 61 4YY -0.00156 0.00000 0.00000 0.00000 0.00039 62 4ZZ -0.00066 0.00000 0.00000 0.00000 0.00028 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00002 0.00006 0.00000 0.00007 0.00000 72 3PX 0.00006 0.00027 0.00000 -0.00003 -0.00003 73 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 74 3PZ 0.00007 -0.00003 0.00000 -0.00004 -0.00001 75 4XX 0.00000 -0.00003 0.00000 -0.00001 0.00000 76 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 77 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4YY 0.00334 62 4ZZ 0.00041 0.00123 63 4XY 0.00000 0.00000 0.00087 64 4XZ 0.00000 0.00000 0.00000 0.00039 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 F 1S 2.08567 67 2S -0.05101 0.54597 68 2PX 0.00000 0.00000 0.81099 69 2PY 0.00000 0.00000 0.00000 0.73814 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.85263 71 3S -0.04062 0.43437 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.27713 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.24002 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.29296 75 4XX -0.00044 0.00356 0.00000 0.00000 0.00000 76 4YY -0.00047 0.00498 0.00000 0.00000 0.00000 77 4ZZ -0.00042 0.00283 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.67911 72 3PX 0.00000 0.38159 73 3PY 0.00000 0.00000 0.31480 74 3PZ 0.00000 0.00000 0.00000 0.40502 75 4XX 0.00021 0.00000 0.00000 0.00000 0.00169 76 4YY -0.00156 0.00000 0.00000 0.00000 0.00039 77 4ZZ -0.00066 0.00000 0.00000 0.00000 0.00028 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4YY 0.00334 77 4ZZ 0.00041 0.00123 78 4XY 0.00000 0.00000 0.00087 79 4XZ 0.00000 0.00000 0.00000 0.00039 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70607 3 2PX 0.68019 4 2PY 0.60889 5 2PZ 0.72612 6 3S 0.51152 7 3PX 0.18571 8 3PY 0.18349 9 3PZ 0.26735 10 4XX -0.00282 11 4YY -0.00134 12 4ZZ -0.00273 13 4XY 0.01705 14 4XZ 0.00890 15 4YZ 0.00851 16 2 C 1S 1.99197 17 2S 0.70607 18 2PX 0.68019 19 2PY 0.60889 20 2PZ 0.72612 21 3S 0.51152 22 3PX 0.18571 23 3PY 0.18349 24 3PZ 0.26735 25 4XX -0.00282 26 4YY -0.00134 27 4ZZ -0.00273 28 4XY 0.01705 29 4XZ 0.00890 30 4YZ 0.00851 31 3 H 1S 0.53982 32 2S 0.33885 33 3PX 0.00212 34 3PY 0.00169 35 3PZ 0.00789 36 4 H 1S 0.54134 37 2S 0.35531 38 3PX 0.00318 39 3PY 0.00606 40 3PZ 0.00241 41 5 H 1S 0.53982 42 2S 0.33885 43 3PX 0.00212 44 3PY 0.00169 45 3PZ 0.00789 46 6 H 1S 0.54134 47 2S 0.35531 48 3PX 0.00318 49 3PY 0.00606 50 3PZ 0.00241 51 7 F 1S 1.99326 52 2S 0.94244 53 2PX 1.11510 54 2PY 1.03129 55 2PZ 1.16243 56 3S 0.98477 57 3PX 0.69106 58 3PY 0.62650 59 3PZ 0.71426 60 4XX 0.01263 61 4YY 0.02078 62 4ZZ 0.00820 63 4XY 0.00489 64 4XZ 0.00176 65 4YZ 0.00307 66 8 F 1S 1.99326 67 2S 0.94244 68 2PX 1.11510 69 2PY 1.03129 70 2PZ 1.16243 71 3S 0.98477 72 3PX 0.69106 73 3PY 0.62650 74 3PZ 0.71426 75 4XX 0.01263 76 4YY 0.02078 77 4ZZ 0.00820 78 4XY 0.00489 79 4XZ 0.00176 80 4YZ 0.00307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.709875 0.333432 0.361784 0.333171 -0.040489 -0.036704 2 C 0.333432 4.709874 -0.040489 -0.036704 0.361784 0.333171 3 H 0.361784 -0.040489 0.645280 -0.048155 0.006960 -0.001843 4 H 0.333171 -0.036704 -0.048155 0.684926 -0.001843 0.005448 5 H -0.040489 0.361784 0.006960 -0.001843 0.645280 -0.048155 6 H -0.036704 0.333171 -0.001843 0.005448 -0.048155 0.684926 7 F 0.258318 -0.030499 -0.032693 -0.031117 -0.000478 0.002585 8 F -0.030500 0.258318 -0.000478 0.002585 -0.032693 -0.031117 7 8 1 C 0.258318 -0.030500 2 C -0.030499 0.258318 3 H -0.032693 -0.000478 4 H -0.031117 0.002585 5 H -0.000478 -0.032693 6 H 0.002585 -0.031117 7 F 9.146056 0.000267 8 F 0.000267 9.146056 Mulliken charges: 1 1 C 0.111114 2 C 0.111114 3 H 0.109635 4 H 0.091690 5 H 0.109635 6 H 0.091690 7 F -0.312439 8 F -0.312439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312439 2 C 0.312439 7 F -0.312439 8 F -0.312439 APT charges: 1 1 C 0.562226 2 C 0.562227 3 H -0.041550 4 H -0.050815 5 H -0.041550 6 H -0.050815 7 F -0.469861 8 F -0.469861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.469861 2 C 0.469862 7 F -0.469861 8 F -0.469861 Electronic spatial extent (au): = 283.9383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.4394 Z= 0.0000 Tot= 2.4394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5788 YY= -21.9075 ZZ= -21.2456 XY= 0.0000 XZ= -1.1351 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6682 YY= 1.0031 ZZ= 1.6650 XY= 0.0000 XZ= -1.1351 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.8419 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.8874 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.5203 YYZ= 0.0000 XYZ= 0.1196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.0973 YYYY= -68.6554 ZZZZ= -39.3360 XXXY= 0.0000 XXXZ= 2.9548 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6980 ZZZY= 0.0000 XXYY= -40.4770 XXZZ= -36.9530 YYZZ= -19.2034 XXYZ= 0.0000 YYXZ= 1.7013 ZZXY= 0.0000 N-N= 1.275450764304D+02 E-N=-9.136353413868D+02 KE= 2.762793787325D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.676521 37.083645 2 O -24.676519 37.083262 3 O -10.269181 15.884049 4 O -10.268932 15.890374 5 O -1.189583 3.541830 6 O -1.178396 3.688573 7 O -0.769884 1.823626 8 O -0.637124 1.900797 9 O -0.517165 1.711548 10 O -0.516256 1.892364 11 O -0.486822 2.308394 12 O -0.458701 2.291379 13 O -0.452725 2.093474 14 O -0.385540 3.149840 15 O -0.342663 2.735206 16 O -0.341599 2.394765 17 O -0.323356 2.666562 18 V 0.094495 1.356478 19 V 0.110788 1.967528 20 V 0.114821 1.321135 21 V 0.149895 1.381523 22 V 0.170481 1.221638 23 V 0.175614 1.789867 24 V 0.229605 1.746881 25 V 0.503712 2.195834 26 V 0.521975 2.592387 27 V 0.536024 2.089547 28 V 0.577834 2.451541 29 V 0.630031 2.118756 30 V 0.650897 2.230675 31 V 0.760231 2.318970 32 V 0.811704 2.407566 33 V 0.835825 2.352839 34 V 0.883392 2.613681 35 V 0.920370 2.125979 36 V 1.059183 2.929558 37 V 1.143587 3.431651 38 V 1.173850 3.727468 39 V 1.181940 3.628256 40 V 1.315021 2.885019 41 V 1.359552 4.138381 42 V 1.378132 4.068683 43 V 1.388463 3.227992 44 V 1.415850 3.326701 45 V 1.606498 2.851538 46 V 1.617042 2.793161 47 V 1.735051 3.113064 48 V 1.756271 2.967956 49 V 1.794462 2.851815 50 V 1.828255 2.875857 51 V 1.843630 3.127511 52 V 1.951336 3.812257 53 V 1.960401 3.417739 54 V 1.984105 3.088113 55 V 1.989241 3.097442 56 V 2.013601 3.161988 57 V 2.035998 3.336576 58 V 2.078552 3.212832 59 V 2.091230 3.240402 60 V 2.176624 3.530226 61 V 2.287875 3.491734 62 V 2.304394 3.404703 63 V 2.436733 3.658137 64 V 2.445832 3.626616 65 V 2.643782 3.738663 66 V 2.719732 4.089633 67 V 2.730922 3.961756 68 V 2.766802 4.000390 69 V 2.873303 4.282252 70 V 2.879975 4.107643 71 V 3.040103 5.668877 72 V 3.041534 5.255205 73 V 3.226611 4.929259 74 V 3.251923 4.925648 75 V 3.379534 5.055159 76 V 3.482515 5.149593 77 V 4.065661 11.469244 78 V 4.225206 10.150438 79 V 4.451051 11.845752 80 V 4.569296 10.111856 Total kinetic energy from orbitals= 2.762793787325D+02 Exact polarizability: 24.352 0.000 23.923 -0.284 0.000 23.537 Approx polarizability: 30.397 0.000 33.129 1.212 0.000 30.606 ******************************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: C2H4F2 frequencies and MOs Storage needed: 19604 in NPA, 25919 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.16288 2 C 1 S Val( 2S) 1.05250 -0.28872 3 C 1 S Ryd( 3S) 0.00263 1.10888 4 C 1 S Ryd( 4S) 0.00008 4.26316 5 C 1 px Val( 2p) 0.95164 -0.09904 6 C 1 px Ryd( 3p) 0.00459 0.55740 7 C 1 py Val( 2p) 0.88015 -0.09375 8 C 1 py Ryd( 3p) 0.00443 0.63936 9 C 1 pz Val( 2p) 1.13083 -0.10510 10 C 1 pz Ryd( 3p) 0.00223 0.63271 11 C 1 dxy Ryd( 3d) 0.00155 2.27328 12 C 1 dxz Ryd( 3d) 0.00097 2.14369 13 C 1 dyz Ryd( 3d) 0.00106 2.10795 14 C 1 dx2y2 Ryd( 3d) 0.00171 2.21709 15 C 1 dz2 Ryd( 3d) 0.00154 2.45905 16 C 2 S Cor( 1S) 1.99911 -10.16288 17 C 2 S Val( 2S) 1.05250 -0.28872 18 C 2 S Ryd( 3S) 0.00263 1.10888 19 C 2 S Ryd( 4S) 0.00008 4.26316 20 C 2 px Val( 2p) 0.95164 -0.09904 21 C 2 px Ryd( 3p) 0.00459 0.55740 22 C 2 py Val( 2p) 0.88015 -0.09375 23 C 2 py Ryd( 3p) 0.00443 0.63936 24 C 2 pz Val( 2p) 1.13083 -0.10510 25 C 2 pz Ryd( 3p) 0.00223 0.63271 26 C 2 dxy Ryd( 3d) 0.00155 2.27328 27 C 2 dxz Ryd( 3d) 0.00097 2.14369 28 C 2 dyz Ryd( 3d) 0.00106 2.10795 29 C 2 dx2y2 Ryd( 3d) 0.00171 2.21709 30 C 2 dz2 Ryd( 3d) 0.00154 2.45905 31 H 3 S Val( 1S) 0.78734 0.05136 32 H 3 S Ryd( 2S) 0.00233 0.61979 33 H 3 px Ryd( 2p) 0.00014 2.30363 34 H 3 py Ryd( 2p) 0.00012 2.32592 35 H 3 pz Ryd( 2p) 0.00043 2.97371 36 H 4 S Val( 1S) 0.79391 0.03886 37 H 4 S Ryd( 2S) 0.00194 0.61529 38 H 4 px Ryd( 2p) 0.00027 2.42737 39 H 4 py Ryd( 2p) 0.00032 2.79378 40 H 4 pz Ryd( 2p) 0.00013 2.35123 41 H 5 S Val( 1S) 0.78734 0.05136 42 H 5 S Ryd( 2S) 0.00233 0.61979 43 H 5 px Ryd( 2p) 0.00014 2.30363 44 H 5 py Ryd( 2p) 0.00012 2.32592 45 H 5 pz Ryd( 2p) 0.00043 2.97371 46 H 6 S Val( 1S) 0.79391 0.03886 47 H 6 S Ryd( 2S) 0.00194 0.61529 48 H 6 px Ryd( 2p) 0.00027 2.42737 49 H 6 py Ryd( 2p) 0.00032 2.79378 50 H 6 pz Ryd( 2p) 0.00013 2.35123 51 F 7 S Cor( 1S) 1.99996 -24.43049 52 F 7 S Val( 2S) 1.84723 -1.23708 53 F 7 S Ryd( 3S) 0.00093 2.16326 54 F 7 S Ryd( 4S) 0.00003 3.95851 55 F 7 px Val( 2p) 1.86015 -0.38075 56 F 7 px Ryd( 3p) 0.00058 1.34177 57 F 7 py Val( 2p) 1.74392 -0.38160 58 F 7 py Ryd( 3p) 0.00037 1.32481 59 F 7 pz Val( 2p) 1.92022 -0.37865 60 F 7 pz Ryd( 3p) 0.00080 1.33529 61 F 7 dxy Ryd( 3d) 0.00102 2.26105 62 F 7 dxz Ryd( 3d) 0.00047 2.00978 63 F 7 dyz Ryd( 3d) 0.00081 2.11128 64 F 7 dx2y2 Ryd( 3d) 0.00103 2.08720 65 F 7 dz2 Ryd( 3d) 0.00052 2.00528 66 F 8 S Cor( 1S) 1.99996 -24.43049 67 F 8 S Val( 2S) 1.84723 -1.23708 68 F 8 S Ryd( 3S) 0.00093 2.16326 69 F 8 S Ryd( 4S) 0.00003 3.95851 70 F 8 px Val( 2p) 1.86015 -0.38075 71 F 8 px Ryd( 3p) 0.00058 1.34177 72 F 8 py Val( 2p) 1.74392 -0.38160 73 F 8 py Ryd( 3p) 0.00037 1.32481 74 F 8 pz Val( 2p) 1.92022 -0.37865 75 F 8 pz Ryd( 3p) 0.00080 1.33529 76 F 8 dxy Ryd( 3d) 0.00102 2.26105 77 F 8 dxz Ryd( 3d) 0.00047 2.00978 78 F 8 dyz Ryd( 3d) 0.00081 2.11128 79 F 8 dx2y2 Ryd( 3d) 0.00103 2.08720 80 F 8 dz2 Ryd( 3d) 0.00052 2.00528 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.03503 1.99911 4.01512 0.02080 6.03503 C 2 -0.03503 1.99911 4.01512 0.02080 6.03503 H 3 0.20963 0.00000 0.78734 0.00302 0.79037 H 4 0.20342 0.00000 0.79391 0.00267 0.79658 H 5 0.20963 0.00000 0.78734 0.00302 0.79037 H 6 0.20342 0.00000 0.79391 0.00267 0.79658 F 7 -0.37803 1.99996 7.37152 0.00655 9.37803 F 8 -0.37803 1.99996 7.37152 0.00655 9.37803 ======================================================================= * Total * 0.00000 7.99814 25.93579 0.06608 34.00000 Natural Population -------------------------------------------------------- Core 7.99814 ( 99.9767% of 8) Valence 25.93579 ( 99.7530% of 26) Natural Minimal Basis 33.93392 ( 99.8057% of 34) Natural Rydberg Basis 0.06608 ( 0.1943% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.96)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.05)2p( 2.96)3p( 0.01)3d( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) F 7 [core]2S( 1.85)2p( 5.52) F 8 [core]2S( 1.85)2p( 5.52) 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 33.78404 0.21596 4 7 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99814 ( 99.977% of 8) Valence Lewis 25.78590 ( 99.177% of 26) ================== ============================ Total Lewis 33.78404 ( 99.365% of 34) ----------------------------------------------------- Valence non-Lewis 0.17286 ( 0.508% of 34) Rydberg non-Lewis 0.04310 ( 0.127% of 34) ================== ============================ Total non-Lewis 0.21596 ( 0.635% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99638) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) 0.0002 0.5411 -0.0089 0.0029 0.7595 0.0082 -0.0275 -0.0049 -0.3591 -0.0010 -0.0027 -0.0157 -0.0019 0.0175 -0.0047 ( 50.00%) 0.7071* C 2 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) 0.0002 0.5411 -0.0089 0.0029 -0.7595 -0.0082 -0.0275 -0.0049 0.3591 0.0010 0.0027 -0.0157 0.0019 0.0175 -0.0047 2. (1.98594) BD ( 1) C 1 - H 3 ( 61.08%) 0.7815* C 1 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.06%) 0.0000 0.5101 0.0142 0.0002 0.0375 -0.0146 -0.0917 -0.0013 0.8537 -0.0108 -0.0037 0.0036 -0.0033 0.0017 0.0240 ( 38.92%) 0.6239* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 -0.0008 0.0024 -0.0222 3. (1.98299) BD ( 1) C 1 - H 4 ( 60.65%) 0.7788* C 1 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.07%) -0.0001 0.5065 0.0133 0.0000 -0.4324 -0.0093 0.7158 -0.0131 -0.2069 0.0097 -0.0174 0.0027 -0.0113 -0.0121 -0.0084 ( 39.35%) 0.6273* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0047 0.0121 -0.0190 0.0043 4. (1.99674) BD ( 1) C 1 - F 7 ( 27.85%) 0.5277* C 1 s( 19.12%)p 4.22( 80.63%)d 0.01( 0.25%) 0.0000 -0.4353 0.0416 0.0068 0.4822 0.0290 0.6888 0.0292 0.3122 0.0102 -0.0355 -0.0172 -0.0230 0.0130 0.0161 ( 72.15%) 0.8494* F 7 s( 26.76%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0000 -0.5169 0.0193 -0.0015 -0.4511 -0.0001 -0.6599 0.0013 -0.3040 0.0010 -0.0228 -0.0103 -0.0142 0.0084 0.0103 5. (1.98594) BD ( 1) C 2 - H 5 ( 61.08%) 0.7815* C 2 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.06%) 0.0000 -0.5101 -0.0142 -0.0002 0.0375 -0.0146 0.0917 0.0013 0.8537 -0.0108 -0.0037 -0.0036 -0.0033 -0.0017 -0.0240 ( 38.92%) 0.6239* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0008 -0.0024 -0.0222 6. (1.98299) BD ( 1) C 2 - H 6 ( 60.65%) 0.7788* C 2 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.07%) -0.0001 0.5065 0.0133 0.0000 0.4324 0.0093 0.7158 -0.0131 0.2069 -0.0097 0.0174 0.0027 0.0113 -0.0121 -0.0084 ( 39.35%) 0.6273* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0047 -0.0121 -0.0190 -0.0043 7. (1.99674) BD ( 1) C 2 - F 8 ( 27.85%) 0.5277* C 2 s( 19.12%)p 4.22( 80.63%)d 0.01( 0.25%) 0.0000 -0.4353 0.0416 0.0068 -0.4822 -0.0290 0.6888 0.0292 -0.3122 -0.0102 0.0355 -0.0172 0.0230 0.0130 0.0161 ( 72.15%) 0.8494* F 8 s( 26.76%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0000 -0.5169 0.0193 -0.0015 0.4511 0.0001 -0.6599 0.0013 0.3040 -0.0010 0.0228 -0.0103 0.0142 0.0084 0.0103 8. (1.99912) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99912) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 1) F 7 s(100.00%) 1.0000 0.0001 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 11. (1.99996) CR ( 1) F 8 s(100.00%) 1.0000 0.0001 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. (1.99351) LP ( 1) F 7 s( 73.19%)p 0.37( 26.80%)d 0.00( 0.00%) -0.0001 0.8555 0.0083 -0.0007 -0.2453 0.0023 -0.4172 0.0034 -0.1838 0.0014 -0.0032 -0.0014 -0.0024 0.0023 0.0017 13. (1.97033) LP ( 2) F 7 s( 0.02%)p99.99( 99.93%)d 2.43( 0.05%) 0.0000 0.0148 0.0006 -0.0002 -0.2693 0.0002 0.5398 0.0005 -0.7971 -0.0015 0.0023 -0.0122 -0.0102 -0.0128 -0.0104 14. (1.96524) LP ( 3) F 7 s( 0.06%)p99.99( 99.89%)d 0.92( 0.05%) 0.0000 0.0240 -0.0046 -0.0010 -0.8143 -0.0013 0.3131 0.0004 0.4876 0.0007 -0.0104 -0.0003 0.0119 -0.0160 0.0067 15. (1.99351) LP ( 1) F 8 s( 73.19%)p 0.37( 26.80%)d 0.00( 0.00%) -0.0001 0.8555 0.0083 -0.0007 0.2453 -0.0023 -0.4172 0.0034 0.1838 -0.0014 0.0032 -0.0014 0.0024 0.0023 0.0017 16. (1.97033) LP ( 2) F 8 s( 0.02%)p99.99( 99.93%)d 2.43( 0.05%) 0.0000 0.0148 0.0006 -0.0002 0.2693 -0.0002 0.5398 0.0005 0.7971 0.0015 -0.0023 -0.0122 0.0102 -0.0128 -0.0104 17. (1.96524) LP ( 3) F 8 s( 0.06%)p99.99( 99.89%)d 0.92( 0.05%) 0.0000 0.0240 -0.0046 -0.0010 0.8143 0.0013 0.3131 0.0004 -0.4876 -0.0007 0.0104 -0.0003 -0.0119 -0.0160 0.0067 18. (0.00544) RY*( 1) C 1 s( 7.50%)p11.35( 85.08%)d 0.99( 7.43%) 0.0000 0.0304 0.2662 -0.0565 -0.0321 0.7273 -0.0274 0.5553 -0.0075 0.1077 0.0990 -0.0034 -0.1382 0.1940 -0.0878 19. (0.00376) RY*( 2) C 1 s( 6.77%)p10.19( 68.99%)d 3.58( 24.23%) 0.0000 0.0074 0.2554 -0.0494 0.0059 -0.4668 -0.0133 0.6784 -0.0167 -0.1059 -0.0993 -0.1421 0.0094 -0.4596 -0.0313 20. (0.00315) RY*( 3) C 1 s( 13.41%)p 3.70( 49.67%)d 2.75( 36.92%) 0.0000 0.0049 0.3655 -0.0221 0.0032 -0.0644 -0.0196 -0.0427 -0.0133 0.7001 -0.2090 0.2699 0.3827 -0.0048 0.3259 21. (0.00092) RY*( 4) C 1 s( 11.19%)p 2.14( 23.93%)d 5.80( 64.89%) 0.0000 0.0039 0.3300 0.0545 -0.0148 0.3190 -0.0384 -0.3275 -0.0128 -0.1686 -0.5455 -0.4461 -0.1026 -0.3460 0.1483 22. (0.00073) RY*( 5) C 1 s( 1.67%)p14.26( 23.86%)d44.50( 74.46%) 0.0000 -0.0032 0.1249 0.0334 0.0191 0.0490 0.0003 -0.2395 0.0257 0.4217 0.3041 -0.0850 -0.1182 -0.4318 -0.6667 23. (0.00027) RY*( 6) C 1 s( 17.36%)p 0.20( 3.50%)d 4.56( 79.14%) 0.0000 -0.0025 0.4155 0.0312 -0.0041 -0.1023 0.0067 -0.1478 -0.0150 -0.0493 0.6861 -0.3584 -0.0752 0.0568 0.4283 24. (0.00011) RY*( 7) C 1 s( 29.84%)p 0.93( 27.82%)d 1.42( 42.34%) 0.0000 -0.0026 0.5134 0.1864 0.0134 0.0441 0.0036 -0.1468 -0.0079 -0.5045 0.0711 0.5454 0.2703 -0.0435 -0.2143 25. (0.00009) RY*( 8) C 1 s( 18.30%)p 0.75( 13.76%)d 3.71( 67.94%) 26. (0.00001) RY*( 9) C 1 s( 93.57%)p 0.03( 3.19%)d 0.03( 3.23%) 27. (0.00000) RY*(10) C 1 s( 0.28%)p 2.68( 0.75%)d99.99( 98.97%) 28. (0.00544) RY*( 1) C 2 s( 7.50%)p11.35( 85.08%)d 0.99( 7.43%) 0.0000 0.0304 0.2662 -0.0565 0.0321 -0.7273 -0.0274 0.5553 0.0075 -0.1077 -0.0990 -0.0034 0.1382 0.1940 -0.0878 29. (0.00376) RY*( 2) C 2 s( 6.77%)p10.19( 68.99%)d 3.58( 24.23%) 0.0000 0.0074 0.2554 -0.0494 -0.0059 0.4668 -0.0133 0.6784 0.0167 0.1059 0.0993 -0.1421 -0.0094 -0.4596 -0.0313 30. (0.00315) RY*( 3) C 2 s( 13.41%)p 3.70( 49.67%)d 2.75( 36.92%) 0.0000 0.0049 0.3655 -0.0221 -0.0032 0.0644 -0.0196 -0.0427 0.0133 -0.7001 0.2090 0.2699 -0.3827 -0.0048 0.3259 31. (0.00092) RY*( 4) C 2 s( 11.19%)p 2.14( 23.93%)d 5.80( 64.89%) 0.0000 0.0039 0.3300 0.0545 0.0148 -0.3190 -0.0384 -0.3275 0.0128 0.1686 0.5455 -0.4461 0.1026 -0.3460 0.1483 32. (0.00073) RY*( 5) C 2 s( 1.67%)p14.26( 23.86%)d44.50( 74.46%) 0.0000 -0.0032 0.1249 0.0334 -0.0191 -0.0490 0.0003 -0.2395 -0.0257 -0.4217 -0.3041 -0.0850 0.1182 -0.4318 -0.6667 33. (0.00027) RY*( 6) C 2 s( 17.36%)p 0.20( 3.50%)d 4.56( 79.14%) 0.0000 -0.0025 0.4155 0.0312 0.0041 0.1023 0.0067 -0.1478 0.0150 0.0493 -0.6861 -0.3584 0.0752 0.0568 0.4283 34. (0.00011) RY*( 7) C 2 s( 29.84%)p 0.93( 27.82%)d 1.42( 42.34%) 0.0000 -0.0026 0.5134 0.1864 -0.0134 -0.0441 0.0036 -0.1468 0.0079 0.5045 -0.0711 0.5454 -0.2703 -0.0435 -0.2143 35. (0.00009) RY*( 8) C 2 s( 18.30%)p 0.75( 13.76%)d 3.71( 67.94%) 36. (0.00001) RY*( 9) C 2 s( 93.57%)p 0.03( 3.19%)d 0.03( 3.23%) 37. (0.00000) RY*(10) C 2 s( 0.28%)p 2.68( 0.75%)d99.99( 98.97%) 38. (0.00238) RY*( 1) H 3 s( 99.10%)p 0.01( 0.90%) -0.0045 0.9955 0.0088 -0.0867 0.0371 39. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) -0.0036 0.0058 0.9786 0.0849 -0.1873 40. (0.00009) RY*( 3) H 3 s( 0.71%)p99.99( 99.29%) 41. (0.00002) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 42. (0.00198) RY*( 1) H 4 s( 99.06%)p 0.01( 0.94%) -0.0032 0.9953 -0.0679 0.0155 -0.0678 43. (0.00015) RY*( 2) H 4 s( 0.04%)p99.99( 99.96%) -0.0048 0.0201 0.8430 0.1774 -0.5075 44. (0.00010) RY*( 3) H 4 s( 0.57%)p99.99( 99.43%) 45. (0.00002) RY*( 4) H 4 s( 0.38%)p99.99( 99.62%) 46. (0.00238) RY*( 1) H 5 s( 99.10%)p 0.01( 0.90%) -0.0045 0.9955 -0.0088 -0.0867 -0.0371 47. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) -0.0036 0.0058 -0.9786 0.0849 0.1873 48. (0.00009) RY*( 3) H 5 s( 0.71%)p99.99( 99.29%) 49. (0.00002) RY*( 4) H 5 s( 0.24%)p99.99( 99.76%) 50. (0.00198) RY*( 1) H 6 s( 99.06%)p 0.01( 0.94%) -0.0032 0.9953 0.0679 0.0155 0.0678 51. (0.00015) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) -0.0048 0.0201 -0.8430 0.1774 0.5075 52. (0.00010) RY*( 3) H 6 s( 0.57%)p99.99( 99.43%) 53. (0.00002) RY*( 4) H 6 s( 0.38%)p99.99( 99.62%) 54. (0.00097) RY*( 1) F 7 s( 0.67%)p99.99( 92.43%)d10.33( 6.90%) 0.0000 0.0001 0.0817 0.0020 0.0016 0.1459 0.0029 0.3279 -0.0029 -0.8919 -0.0534 0.1042 0.1214 0.0249 0.1998 55. (0.00086) RY*( 2) F 7 s( 1.43%)p60.72( 86.63%)d 8.37( 11.95%) 0.0000 0.0002 0.1173 0.0223 0.0060 0.7903 -0.0018 -0.4899 0.0012 -0.0399 -0.1663 0.0039 0.0286 -0.3006 -0.0257 56. (0.00027) RY*( 3) F 7 s( 89.15%)p 0.12( 10.31%)d 0.01( 0.53%) 0.0000 0.0022 0.9213 0.2068 0.0071 0.0223 0.0175 0.2582 0.0090 0.1885 -0.0506 0.0443 0.0064 0.0188 -0.0207 57. (0.00004) RY*( 4) F 7 s( 5.79%)p 9.54( 55.23%)d 6.74( 38.99%) 58. (0.00002) RY*( 5) F 7 s( 15.92%)p 0.63( 10.00%)d 4.65( 74.08%) 59. (0.00002) RY*( 6) F 7 s( 9.11%)p 2.34( 21.31%)d 7.64( 69.58%) 60. (0.00000) RY*( 7) F 7 s( 1.73%)p 4.46( 7.71%)d52.42( 90.56%) 61. (0.00000) RY*( 8) F 7 s( 0.82%)p 1.73( 1.41%)d99.99( 97.77%) 62. (0.00000) RY*( 9) F 7 s( 74.76%)p 0.15( 11.02%)d 0.19( 14.22%) 63. (0.00000) RY*(10) F 7 s( 0.59%)p 7.08( 4.19%)d99.99( 95.22%) 64. (0.00097) RY*( 1) F 8 s( 0.67%)p99.99( 92.43%)d10.33( 6.90%) 0.0000 0.0001 0.0817 0.0020 -0.0016 -0.1459 0.0029 0.3279 0.0029 0.8919 0.0534 0.1042 -0.1214 0.0249 0.1998 65. (0.00086) RY*( 2) F 8 s( 1.43%)p60.71( 86.63%)d 8.37( 11.95%) 0.0000 0.0002 0.1173 0.0223 -0.0060 -0.7903 -0.0018 -0.4899 -0.0012 0.0399 0.1663 0.0039 -0.0286 -0.3006 -0.0257 66. (0.00027) RY*( 3) F 8 s( 89.15%)p 0.12( 10.31%)d 0.01( 0.53%) 0.0000 0.0022 0.9213 0.2068 -0.0071 -0.0223 0.0175 0.2582 -0.0090 -0.1885 0.0506 0.0443 -0.0064 0.0188 -0.0207 67. (0.00004) RY*( 4) F 8 s( 5.79%)p 9.54( 55.22%)d 6.74( 38.99%) 68. (0.00002) RY*( 5) F 8 s( 15.92%)p 0.63( 10.00%)d 4.65( 74.08%) 69. (0.00002) RY*( 6) F 8 s( 9.11%)p 2.34( 21.31%)d 7.64( 69.58%) 70. (0.00000) RY*( 7) F 8 s( 1.73%)p 4.46( 7.71%)d52.42( 90.56%) 71. (0.00000) RY*( 8) F 8 s( 0.82%)p 1.73( 1.41%)d99.99( 97.77%) 72. (0.00000) RY*( 9) F 8 s( 74.76%)p 0.15( 11.02%)d 0.19( 14.22%) 73. (0.00000) RY*(10) F 8 s( 0.59%)p 7.08( 4.19%)d99.99( 95.22%) 74. (0.03464) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) -0.0002 -0.5411 0.0089 -0.0029 -0.7595 -0.0082 0.0275 0.0049 0.3591 0.0010 0.0027 0.0157 0.0019 -0.0175 0.0047 ( 50.00%) -0.7071* C 2 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) -0.0002 -0.5411 0.0089 -0.0029 0.7595 0.0082 0.0275 0.0049 -0.3591 -0.0010 -0.0027 0.0157 -0.0019 -0.0175 0.0047 75. (0.02415) BD*( 1) C 1 - H 3 ( 38.92%) 0.6239* C 1 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.06%) 0.0000 -0.5101 -0.0142 -0.0002 -0.0375 0.0146 0.0917 0.0013 -0.8537 0.0108 0.0037 -0.0036 0.0033 -0.0017 -0.0240 ( 61.08%) -0.7815* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 0.0008 -0.0024 0.0222 76. (0.02318) BD*( 1) C 1 - H 4 ( 39.35%) 0.6273* C 1 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.07%) 0.0001 -0.5065 -0.0133 0.0000 0.4324 0.0093 -0.7158 0.0131 0.2069 -0.0097 0.0174 -0.0027 0.0113 0.0121 0.0084 ( 60.65%) -0.7788* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0047 -0.0121 0.0190 -0.0043 77. (0.02177) BD*( 1) C 1 - F 7 ( 72.15%) 0.8494* C 1 s( 19.12%)p 4.22( 80.63%)d 0.01( 0.25%) 0.0000 -0.4353 0.0416 0.0068 0.4822 0.0290 0.6888 0.0292 0.3122 0.0102 -0.0355 -0.0172 -0.0230 0.0130 0.0161 ( 27.85%) -0.5277* F 7 s( 26.76%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0000 -0.5169 0.0193 -0.0015 -0.4511 -0.0001 -0.6599 0.0013 -0.3040 0.0010 -0.0228 -0.0103 -0.0142 0.0084 0.0103 78. (0.02415) BD*( 1) C 2 - H 5 ( 38.92%) 0.6239* C 2 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.06%) 0.0000 0.5101 0.0142 0.0002 -0.0375 0.0146 -0.0917 -0.0013 -0.8537 0.0108 0.0037 0.0036 0.0033 0.0017 0.0240 ( 61.08%) -0.7815* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0008 0.0024 0.0222 79. (0.02318) BD*( 1) C 2 - H 6 ( 39.35%) 0.6273* C 2 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.07%) 0.0001 -0.5065 -0.0133 0.0000 -0.4324 -0.0093 -0.7158 0.0131 -0.2069 0.0097 -0.0174 -0.0027 -0.0113 0.0121 0.0084 ( 60.65%) -0.7788* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0047 0.0121 0.0190 0.0043 80. (0.02177) BD*( 1) C 2 - F 8 ( 72.15%) 0.8494* C 2 s( 19.12%)p 4.22( 80.63%)d 0.01( 0.25%) 0.0000 -0.4353 0.0416 0.0068 -0.4822 -0.0290 0.6888 0.0292 -0.3122 -0.0102 0.0355 -0.0172 0.0230 0.0130 0.0161 ( 27.85%) -0.5277* F 8 s( 26.76%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0000 -0.5169 0.0193 -0.0015 0.4511 0.0001 -0.6599 0.0013 0.3040 -0.0010 0.0228 -0.0103 0.0142 0.0084 0.0103 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 114.2 0.0 115.1 357.6 2.4 64.9 182.4 2.4 2. BD ( 1) C 1 - H 3 6.1 311.7 6.5 283.8 3.0 -- -- -- 3. BD ( 1) C 1 - H 4 103.1 118.9 103.4 122.1 3.2 -- -- -- 5. BD ( 1) C 2 - H 5 173.9 228.3 173.5 256.2 3.0 -- -- -- 6. BD ( 1) C 2 - H 6 76.9 61.1 76.6 57.9 3.2 -- -- -- 12. LP ( 1) F 7 -- -- 110.8 239.6 -- -- -- -- 13. LP ( 2) F 7 -- -- 142.9 116.5 -- -- -- -- 14. LP ( 3) F 7 -- -- 60.8 159.0 -- -- -- -- 15. LP ( 1) F 8 -- -- 69.2 300.4 -- -- -- -- 16. LP ( 2) F 8 -- -- 37.1 63.5 -- -- -- -- 17. LP ( 3) F 8 -- -- 119.2 21.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 3 / 54. RY*( 1) F 7 0.56 1.88 0.029 2. BD ( 1) C 1 - H 3 / 77. BD*( 1) C 1 - F 7 0.90 0.76 0.023 2. BD ( 1) C 1 - H 3 / 78. BD*( 1) C 2 - H 5 2.59 0.97 0.045 2. BD ( 1) C 1 - H 3 / 80. BD*( 1) C 2 - F 8 1.26 0.76 0.028 3. BD ( 1) C 1 - H 4 / 77. BD*( 1) C 1 - F 7 0.97 0.76 0.024 3. BD ( 1) C 1 - H 4 / 80. BD*( 1) C 2 - F 8 4.83 0.76 0.054 4. BD ( 1) C 1 - F 7 / 18. RY*( 1) C 1 0.51 1.62 0.026 4. BD ( 1) C 1 - F 7 / 79. BD*( 1) C 2 - H 6 1.07 1.35 0.034 5. BD ( 1) C 2 - H 5 / 64. RY*( 1) F 8 0.56 1.88 0.029 5. BD ( 1) C 2 - H 5 / 75. BD*( 1) C 1 - H 3 2.59 0.97 0.045 5. BD ( 1) C 2 - H 5 / 77. BD*( 1) C 1 - F 7 1.26 0.76 0.028 5. BD ( 1) C 2 - H 5 / 80. BD*( 1) C 2 - F 8 0.90 0.76 0.023 6. BD ( 1) C 2 - H 6 / 77. BD*( 1) C 1 - F 7 4.83 0.76 0.054 6. BD ( 1) C 2 - H 6 / 80. BD*( 1) C 2 - F 8 0.97 0.76 0.024 7. BD ( 1) C 2 - F 8 / 28. RY*( 1) C 2 0.51 1.62 0.026 7. BD ( 1) C 2 - F 8 / 76. BD*( 1) C 1 - H 4 1.07 1.35 0.034 8. CR ( 1) C 1 / 77. BD*( 1) C 1 - F 7 2.83 10.39 0.154 9. CR ( 1) C 2 / 80. BD*( 1) C 2 - F 8 2.83 10.39 0.154 10. CR ( 1) F 7 / 18. RY*( 1) C 1 1.54 25.13 0.176 11. CR ( 1) F 8 / 28. RY*( 1) C 2 1.54 25.13 0.176 12. LP ( 1) F 7 / 18. RY*( 1) C 1 4.16 1.72 0.075 12. LP ( 1) F 7 / 19. RY*( 2) C 1 0.59 2.07 0.031 12. LP ( 1) F 7 / 20. RY*( 3) C 1 0.51 2.26 0.030 13. LP ( 2) F 7 / 19. RY*( 2) C 1 0.69 1.42 0.028 13. LP ( 2) F 7 / 20. RY*( 3) C 1 1.00 1.62 0.036 13. LP ( 2) F 7 / 75. BD*( 1) C 1 - H 3 5.73 0.81 0.061 13. LP ( 2) F 7 / 76. BD*( 1) C 1 - H 4 4.79 0.80 0.055 14. LP ( 3) F 7 / 18. RY*( 1) C 1 0.96 1.07 0.029 14. LP ( 3) F 7 / 74. BD*( 1) C 1 - C 2 6.91 0.76 0.065 14. LP ( 3) F 7 / 75. BD*( 1) C 1 - H 3 1.18 0.81 0.028 14. LP ( 3) F 7 / 76. BD*( 1) C 1 - H 4 2.19 0.80 0.038 14. LP ( 3) F 7 / 79. BD*( 1) C 2 - H 6 0.79 0.80 0.023 15. LP ( 1) F 8 / 28. RY*( 1) C 2 4.16 1.72 0.075 15. LP ( 1) F 8 / 29. RY*( 2) C 2 0.59 2.07 0.031 15. LP ( 1) F 8 / 30. RY*( 3) C 2 0.51 2.26 0.030 16. LP ( 2) F 8 / 29. RY*( 2) C 2 0.69 1.42 0.028 16. LP ( 2) F 8 / 30. RY*( 3) C 2 1.00 1.62 0.036 16. LP ( 2) F 8 / 78. BD*( 1) C 2 - H 5 5.73 0.81 0.061 16. LP ( 2) F 8 / 79. BD*( 1) C 2 - H 6 4.79 0.80 0.055 17. LP ( 3) F 8 / 28. RY*( 1) C 2 0.96 1.07 0.029 17. LP ( 3) F 8 / 74. BD*( 1) C 1 - C 2 6.91 0.76 0.065 17. LP ( 3) F 8 / 76. BD*( 1) C 1 - H 4 0.79 0.80 0.023 17. LP ( 3) F 8 / 78. BD*( 1) C 2 - H 5 1.18 0.81 0.028 17. LP ( 3) F 8 / 79. BD*( 1) C 2 - H 6 2.19 0.80 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4F2) 1. BD ( 1) C 1 - C 2 1.99638 -0.65176 2. BD ( 1) C 1 - H 3 1.98594 -0.53388 78(v),80(v),77(g),54(v) 3. BD ( 1) C 1 - H 4 1.98299 -0.53691 80(v),77(g) 4. BD ( 1) C 1 - F 7 1.99674 -0.92182 79(v),18(g) 5. BD ( 1) C 2 - H 5 1.98594 -0.53387 75(v),77(v),80(g),64(v) 6. BD ( 1) C 2 - H 6 1.98299 -0.53691 77(v),80(g) 7. BD ( 1) C 2 - F 8 1.99674 -0.92182 76(v),28(g) 8. CR ( 1) C 1 1.99912 -10.16282 77(g) 9. CR ( 1) C 2 1.99912 -10.16282 80(g) 10. CR ( 1) F 7 1.99996 -24.43088 18(v) 11. CR ( 1) F 8 1.99996 -24.43088 28(v) 12. LP ( 1) F 7 1.99351 -1.02535 18(v),19(v),20(v) 13. LP ( 2) F 7 1.97033 -0.37892 75(v),76(v),20(v),19(v) 14. LP ( 3) F 7 1.96524 -0.37902 74(v),76(v),75(v),18(v) 79(r) 15. LP ( 1) F 8 1.99351 -1.02535 28(v),29(v),30(v) 16. LP ( 2) F 8 1.97033 -0.37892 78(v),79(v),30(v),29(v) 17. LP ( 3) F 8 1.96524 -0.37902 74(v),79(v),78(v),28(v) 76(r) 18. RY*( 1) C 1 0.00544 0.69525 19. RY*( 2) C 1 0.00376 1.03974 20. RY*( 3) C 1 0.00315 1.23770 21. RY*( 4) C 1 0.00092 1.70923 22. RY*( 5) C 1 0.00073 1.94286 23. RY*( 6) C 1 0.00027 2.05634 24. RY*( 7) C 1 0.00011 1.47737 25. RY*( 8) C 1 0.00009 1.89008 26. RY*( 9) C 1 0.00001 4.09905 27. RY*( 10) C 1 0.00000 2.22292 28. RY*( 1) C 2 0.00544 0.69525 29. RY*( 2) C 2 0.00376 1.03975 30. RY*( 3) C 2 0.00315 1.23771 31. RY*( 4) C 2 0.00092 1.70923 32. RY*( 5) C 2 0.00073 1.94286 33. RY*( 6) C 2 0.00027 2.05634 34. RY*( 7) C 2 0.00011 1.47737 35. RY*( 8) C 2 0.00009 1.89008 36. RY*( 9) C 2 0.00001 4.09905 37. RY*( 10) C 2 0.00000 2.22292 38. RY*( 1) H 3 0.00238 0.62396 39. RY*( 2) H 3 0.00014 2.30551 40. RY*( 3) H 3 0.00009 2.31494 41. RY*( 4) H 3 0.00002 2.97108 42. RY*( 1) H 4 0.00198 0.61778 43. RY*( 2) H 4 0.00015 2.29885 44. RY*( 3) H 4 0.00010 2.30049 45. RY*( 4) H 4 0.00002 2.96337 46. RY*( 1) H 5 0.00238 0.62396 47. RY*( 2) H 5 0.00014 2.30551 48. RY*( 3) H 5 0.00009 2.31494 49. RY*( 4) H 5 0.00002 2.97108 50. RY*( 1) H 6 0.00198 0.61778 51. RY*( 2) H 6 0.00015 2.29885 52. RY*( 3) H 6 0.00010 2.30049 53. RY*( 4) H 6 0.00002 2.96337 54. RY*( 1) F 7 0.00097 1.34964 55. RY*( 2) F 7 0.00086 1.38258 56. RY*( 3) F 7 0.00027 2.10194 57. RY*( 4) F 7 0.00004 1.57106 58. RY*( 5) F 7 0.00002 2.24269 59. RY*( 6) F 7 0.00002 1.93223 60. RY*( 7) F 7 0.00000 1.96970 61. RY*( 8) F 7 0.00000 2.07231 62. RY*( 9) F 7 0.00000 3.61729 63. RY*( 10) F 7 0.00000 2.35785 64. RY*( 1) F 8 0.00097 1.34964 65. RY*( 2) F 8 0.00086 1.38258 66. RY*( 3) F 8 0.00027 2.10195 67. RY*( 4) F 8 0.00004 1.57106 68. RY*( 5) F 8 0.00002 2.24269 69. RY*( 6) F 8 0.00002 1.93223 70. RY*( 7) F 8 0.00000 1.96970 71. RY*( 8) F 8 0.00000 2.07231 72. RY*( 9) F 8 0.00000 3.61729 73. RY*( 10) F 8 0.00000 2.35785 74. BD*( 1) C 1 - C 2 0.03464 0.37716 75. BD*( 1) C 1 - H 3 0.02415 0.43584 76. BD*( 1) C 1 - H 4 0.02318 0.42538 77. BD*( 1) C 1 - F 7 0.02177 0.22553 78. BD*( 1) C 2 - H 5 0.02415 0.43584 79. BD*( 1) C 2 - H 6 0.02318 0.42538 80. BD*( 1) C 2 - F 8 0.02177 0.22553 ------------------------------- Total Lewis 33.78404 ( 99.3648%) Valence non-Lewis 0.17286 ( 0.5084%) Rydberg non-Lewis 0.04310 ( 0.1268%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0011 0.0015 0.0017 3.4676 3.5401 14.6889 Low frequencies --- 148.2794 323.4431 494.6026 Diagonal vibrational polarizability: 3.3396544 6.6988867 0.8858391 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 A A A Frequencies -- 148.2793 323.4431 494.6019 Red. masses -- 4.9497 2.5124 2.3850 Frc consts -- 0.0641 0.1549 0.3438 IR Inten -- 2.9834 0.3415 14.8802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.08 0.08 -0.01 0.13 0.13 -0.12 -0.09 2 6 0.03 0.15 0.08 -0.08 -0.01 -0.13 0.13 0.12 -0.09 3 1 -0.17 0.43 -0.05 0.32 -0.32 0.09 0.49 -0.33 -0.14 4 1 -0.15 0.01 -0.38 -0.06 0.00 0.48 0.01 -0.08 0.27 5 1 0.17 0.43 0.05 -0.32 -0.32 -0.09 0.49 0.33 -0.14 6 1 0.15 0.01 0.38 0.06 0.00 -0.48 0.01 0.08 0.27 7 9 0.26 -0.12 0.09 0.15 0.03 -0.07 -0.11 -0.03 0.05 8 9 -0.26 -0.12 -0.09 -0.15 0.03 0.07 -0.11 0.03 0.05 4 5 6 A A A Frequencies -- 883.1739 916.9338 1106.5383 Red. masses -- 2.5411 2.0257 3.8100 Frc consts -- 1.1678 1.0035 2.7486 IR Inten -- 21.8640 36.1494 40.5431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.15 0.06 0.14 -0.05 0.07 0.05 0.28 0.06 2 6 0.16 0.15 -0.06 0.14 0.05 0.07 0.05 -0.28 0.06 3 1 -0.03 -0.15 0.03 -0.38 0.18 0.12 0.32 -0.04 0.01 4 1 -0.52 0.02 0.38 0.32 -0.08 -0.40 0.13 0.38 0.35 5 1 0.03 -0.15 -0.03 -0.38 -0.18 0.12 0.32 0.04 0.01 6 1 0.52 0.02 -0.38 0.32 0.08 -0.40 0.13 -0.38 0.35 7 9 -0.06 -0.09 -0.02 -0.08 -0.06 -0.03 -0.06 -0.14 -0.06 8 9 0.06 -0.09 0.02 -0.08 0.06 -0.03 -0.06 0.14 -0.06 7 8 9 A A A Frequencies -- 1124.1823 1146.0316 1267.1690 Red. masses -- 3.3610 2.2014 1.1128 Frc consts -- 2.5026 1.7035 1.0527 IR Inten -- 67.5022 15.9419 4.4137 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.08 0.04 0.02 0.21 0.01 -0.01 0.05 2 6 -0.21 0.16 0.08 -0.04 0.02 -0.21 0.01 0.01 0.05 3 1 0.52 0.02 -0.13 -0.12 0.51 0.25 0.39 0.41 0.07 4 1 0.25 0.21 0.09 0.09 -0.08 -0.31 -0.32 -0.24 -0.10 5 1 -0.52 0.02 0.13 0.12 0.51 -0.25 0.39 -0.41 0.07 6 1 -0.25 0.21 -0.09 -0.09 -0.08 0.31 -0.32 0.24 -0.10 7 9 -0.07 -0.11 -0.04 -0.03 -0.04 -0.06 -0.01 0.01 -0.03 8 9 0.07 -0.11 0.04 0.03 -0.04 0.06 -0.01 -0.01 -0.03 10 11 12 A A A Frequencies -- 1309.6024 1425.8303 1456.5728 Red. masses -- 1.0755 1.2601 1.4751 Frc consts -- 1.0867 1.5094 1.8439 IR Inten -- 1.4751 13.6815 17.6418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.09 0.06 -0.02 -0.14 -0.02 0.02 2 6 0.02 0.03 -0.03 0.09 -0.06 -0.02 0.14 -0.02 -0.02 3 1 -0.37 -0.19 0.03 -0.38 -0.11 0.00 0.56 0.11 -0.01 4 1 0.45 0.33 0.12 -0.50 -0.22 0.17 0.31 0.20 -0.13 5 1 0.37 -0.19 -0.03 -0.38 0.11 0.00 -0.56 0.11 0.01 6 1 -0.45 0.33 -0.12 -0.50 0.22 0.17 -0.31 0.20 0.13 7 9 0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 8 9 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 1510.6049 1513.9741 3031.0574 Red. masses -- 1.0927 1.0970 1.0587 Frc consts -- 1.4692 1.4814 5.7306 IR Inten -- 6.8396 0.7832 15.2137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.04 0.00 -0.05 -0.04 0.02 -0.04 -0.02 2 6 -0.01 -0.05 0.04 0.00 -0.05 0.04 0.02 0.04 -0.02 3 1 0.17 -0.47 -0.03 -0.06 0.50 0.02 0.03 -0.04 0.34 4 1 -0.09 -0.15 -0.47 0.02 0.11 0.48 -0.29 0.52 -0.15 5 1 0.17 0.47 -0.03 0.06 0.50 -0.02 0.03 0.04 0.34 6 1 -0.09 0.15 -0.47 -0.02 0.11 -0.48 -0.29 -0.52 -0.15 7 9 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 9 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3042.9316 3085.5774 3099.2590 Red. masses -- 1.0587 1.1076 1.1065 Frc consts -- 5.7759 6.2132 6.2620 IR Inten -- 42.6658 21.5613 57.1492 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.02 0.04 -0.05 -0.02 0.03 -0.06 2 6 -0.02 -0.03 0.03 0.02 0.04 0.05 -0.02 -0.03 -0.06 3 1 0.04 -0.05 0.45 0.03 -0.05 0.54 0.03 -0.06 0.61 4 1 -0.26 0.46 -0.13 0.22 -0.38 0.10 0.17 -0.28 0.07 5 1 -0.04 -0.05 -0.45 -0.03 -0.05 -0.54 0.03 0.06 0.61 6 1 0.26 0.46 0.13 -0.22 -0.38 -0.10 0.17 0.28 0.07 7 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 9 and mass 18.99840 Atom 8 has atomic number 9 and mass 18.99840 Molecular mass: 66.02811 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 105.16846 359.33576 412.37525 X 0.99963 0.00000 -0.02708 Y 0.00000 1.00000 0.00000 Z 0.02708 0.00000 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.82357 0.24104 0.21004 Rotational constants (GHZ): 17.16048 5.02244 4.37645 Zero-point vibrational energy 160812.6 (Joules/Mol) 38.43513 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 213.34 465.36 711.62 1270.69 1319.26 (Kelvin) 1592.06 1617.45 1648.88 1823.17 1884.22 2051.45 2095.68 2173.42 2178.27 4361.01 4378.09 4439.45 4459.14 Zero-point correction= 0.061250 (Hartree/Particle) Thermal correction to Energy= 0.065570 Thermal correction to Enthalpy= 0.066515 Thermal correction to Gibbs Free Energy= 0.034226 Sum of electronic and zero-point Energies= -278.223200 Sum of electronic and thermal Energies= -278.218880 Sum of electronic and thermal Enthalpies= -278.217935 Sum of electronic and thermal Free Energies= -278.250224 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.146 13.171 67.957 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.481 Rotational 0.889 2.981 24.259 Vibrational 39.369 7.210 5.217 Vibration 1 0.618 1.905 2.694 Vibration 2 0.708 1.629 1.293 Vibration 3 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.180784D-15 -15.742840 -36.249229 Total V=0 0.269321D+13 12.430271 28.621756 Vib (Bot) 0.191834D-27 -27.717074 -63.820922 Vib (Bot) 1 0.136816D+01 0.136135 0.313463 Vib (Bot) 2 0.579991D+00 -0.236578 -0.544742 Vib (Bot) 3 0.333882D+00 -0.476406 -1.096966 Vib (V=0) 0.285783D+01 0.456037 1.050063 Vib (V=0) 1 0.195666D+01 0.291515 0.671237 Vib (V=0) 2 0.126576D+01 0.102352 0.235674 Vib (V=0) 3 0.110123D+01 0.041878 0.096428 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210886D+08 7.324048 16.864245 Rotational 0.446875D+05 4.650186 10.707448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085426 -0.000077480 0.000024724 2 6 0.000084938 -0.000077548 -0.000024812 3 1 0.000012238 0.000026703 -0.000007619 4 1 0.000015083 -0.000000282 0.000017289 5 1 -0.000012060 0.000026824 0.000007729 6 1 -0.000015073 -0.000000293 -0.000017389 7 9 0.000054499 0.000051156 0.000008316 8 9 -0.000054199 0.000050920 -0.000008237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085426 RMS 0.000041789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00428 0.02424 0.02491 0.06311 0.07751 Eigenvalues --- 0.08450 0.11022 0.11565 0.16338 0.16691 Eigenvalues --- 0.18145 0.28955 0.51504 0.73238 0.73972 Eigenvalues --- 0.79301 0.81027 0.89576 Angle between quadratic step and forces= 64.44 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000010 0.000000 0.000000 -0.000059 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.29989 -0.00009 0.00000 -0.00003 -0.00007 -1.29996 Y1 0.97140 -0.00008 0.00000 -0.00014 -0.00013 0.97127 Z1 0.58479 0.00002 0.00000 0.00010 0.00003 0.58482 X2 1.29989 0.00008 0.00000 0.00003 0.00006 1.29996 Y2 0.97140 -0.00008 0.00000 -0.00014 -0.00013 0.97127 Z2 -0.58479 -0.00002 0.00000 -0.00010 -0.00003 -0.58482 X3 -1.15448 0.00001 0.00000 0.00028 0.00012 -1.15436 Y3 0.80801 0.00003 0.00000 -0.00006 -0.00005 0.80796 Z3 2.64510 -0.00001 0.00000 0.00007 0.00000 2.64509 X4 -2.27501 0.00002 0.00000 0.00013 0.00012 -2.27488 Y4 2.74139 0.00000 0.00000 0.00004 0.00005 2.74144 Z4 0.11326 0.00002 0.00000 0.00052 0.00038 0.11364 X5 1.15448 -0.00001 0.00000 -0.00027 -0.00012 1.15436 Y5 0.80800 0.00003 0.00000 -0.00006 -0.00005 0.80796 Z5 -2.64510 0.00001 0.00000 -0.00007 0.00000 -2.64509 X6 2.27501 -0.00002 0.00000 -0.00013 -0.00012 2.27489 Y6 2.74139 0.00000 0.00000 0.00004 0.00005 2.74144 Z6 -0.11326 -0.00002 0.00000 -0.00052 -0.00038 -0.11364 X7 -2.71156 0.00005 0.00000 0.00025 0.00027 -2.71129 Y7 -1.04198 0.00005 0.00000 0.00012 0.00013 -1.04185 Z7 -0.32258 0.00001 0.00000 -0.00025 -0.00041 -0.32299 X8 2.71156 -0.00005 0.00000 -0.00025 -0.00027 2.71129 Y8 -1.04198 0.00005 0.00000 0.00012 0.00013 -1.04185 Z8 0.32258 -0.00001 0.00000 0.00025 0.00041 0.32299 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-3.982744D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RB3LYP|6-31G(d,p)|C2H4F2|WL4015|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |C2H4F2 frequencies and MOs||0,1|C,-0.687873,0.514043,0.309457|C,0.687 874,0.514043,-0.309457|H,-0.610925,0.427578,1.399724|H,-1.203881,1.450 683,0.059935|H,0.610924,0.427577,-1.399724|H,1.203882,1.450683,-0.0599 35|F,-1.434896,-0.551391,-0.170704|F,1.434896,-0.551391,0.170704||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-278.2844499|RMSD=1.490e-009|RMSF=4. 179e-005|ZeroPoint=0.0612503|Thermal=0.0655703|Dipole=0.0000009,0.9597 506,0.0000002|DipoleDeriv=0.5487606,0.2943194,0.1057205,0.2029077,0.71 28475,0.1232925,0.1499606,0.0796749,0.425071,0.5487611,-0.2943194,0.10 57208,-0.2029081,0.7128478,-0.1232927,0.1499607,-0.0796751,0.4250712,0 .0022979,-0.024304,-0.0133278,-0.0358656,0.015972,0.033868,-0.0091266, -0.0087375,-0.1429205,-0.0431928,0.0586346,-0.0248401,0.0451053,-0.133 6003,0.0181343,-0.0428688,0.0527782,0.024348,0.0022979,0.0243039,-0.01 33282,0.0358655,0.0159719,-0.0338682,-0.0091267,0.0087375,-0.1429204,- 0.0431927,-0.0586345,-0.02484,-0.0451052,-0.1336,-0.0181341,-0.0428688 ,-0.0527782,0.0243481,-0.5078661,-0.2781513,-0.0675525,-0.291597,-0.59 52192,-0.1235365,-0.097965,-0.1540222,-0.3064987,-0.507866,0.2781513,- 0.0675526,0.2915974,-0.5952196,0.1235368,-0.0979653,0.1540223,-0.30649 86|Polar=24.3521667,0.0000032,23.9234465,-0.2837603,0.0000032,23.53671 66|PG=C01 [X(C2H4F2)]|NImag=0||0.50395588,-0.04379088,0.55309123,0.016 63691,-0.03392617,0.59721532,-0.17679355,-0.00940763,0.05756039,0.5039 5611,0.00940756,-0.07126228,-0.00230532,0.04379050,0.55309201,0.057560 38,0.00230530,-0.12086238,0.01663756,0.03392607,0.59721478,-0.05317004 ,0.00333843,-0.01187476,0.00183411,-0.00306385,0.03510234,0.05601116,0 .00404847,-0.05710004,0.03665006,0.00316700,0.00214473,0.00078710,0.00 522535,0.06091623,-0.01237064,0.02950895,-0.30481401,-0.00142691,0.004 51903,-0.01513591,0.01866140,-0.02486344,0.33152795,-0.11914379,0.1084 6115,-0.02914582,-0.00833899,0.02576001,-0.01271655,0.00160446,0.00060 762,0.00118467,0.12285757,0.10421794,-0.22056229,0.05221326,0.00155622 ,0.00010612,0.00164607,0.00386591,-0.00015903,0.00194793,-0.10854112,0 .25423631,-0.03134493,0.05606590,-0.07314452,0.00680028,-0.01154497,0. 00409726,-0.01670303,0.02588755,-0.00512927,0.03489247,-0.05229232,0.0 6728937,0.00183409,0.00306387,0.03510237,-0.05317011,-0.00333849,-0.01 187517,-0.00617766,-0.00076846,0.00229001,0.00111366,0.00004824,-0.001 01336,0.05601128,-0.00316699,0.00214474,-0.00078712,-0.00404852,-0.057 10017,-0.03665025,0.00076845,0.00093217,0.00053930,-0.00083676,-0.0002 1934,-0.00004887,-0.00522532,0.06091632,-0.00142688,-0.00451905,-0.015 13602,-0.01237103,-0.02950912,-0.30481344,0.00229002,-0.00053930,0.000 23754,0.00101922,0.00001483,0.00017219,0.01866177,0.02486358,0.3315274 4,-0.00833900,-0.02576001,-0.01271653,-0.11914381,-0.10846117,-0.02914 583,0.00111366,0.00083676,0.00101923,0.00031483,0.00080694,-0.00063634 ,0.00160444,-0.00060761,0.00118468,0.12285757,-0.00155622,0.00010612,- 0.00164606,-0.10421795,-0.22056233,-0.05221325,-0.00004824,-0.00021934 ,-0.00001483,-0.00080694,0.00071666,0.00059851,-0.00386590,-0.00015902 ,-0.00194791,0.10854113,0.25423636,0.00680029,0.01154498,0.00409726,-0 .03134494,-0.05606588,-0.07314453,-0.00101336,0.00004887,0.00017219,-0 .00063634,-0.00059851,0.00028356,-0.01670301,-0.02588751,-0.00512920,0 .03489246,0.05229226,0.06728931,-0.12027199,-0.08144493,-0.03895004,-0 .02807153,-0.04553990,-0.01661249,-0.00471037,-0.01183244,-0.00829024, 0.00997136,-0.00113886,0.00409946,0.00349468,0.00128429,-0.00106753,-0 .00837908,0.00081527,0.00390544,0.14351437,-0.08274866,-0.18787654,-0. 05435587,-0.01358871,-0.01854089,-0.00415719,-0.00900610,-0.00705325,- 0.01079333,-0.02679463,-0.03596257,-0.01760900,0.00107997,0.00053853,0 .00084360,-0.00215066,0.00184415,0.00105679,0.13553267,0.24029649,-0.0 3968312,-0.05448546,-0.09535010,0.00382799,0.00649445,0.00799441,-0.02 374797,-0.03690420,-0.00955752,0.00195618,-0.00299410,0.00576671,-0.00 271464,0.00106664,0.00269904,0.00344616,-0.00006282,0.00066471,0.05712 157,0.08595025,0.08754489,-0.02807161,0.04553999,-0.01661252,-0.120272 22,0.08144533,-0.03895024,0.00349468,-0.00128430,-0.00106752,-0.008379 10,-0.00081526,0.00390545,-0.00471037,0.01183246,-0.00829025,0.0099713 9,0.00113884,0.00409947,0.00445258,-0.00232389,-0.00020617,0.14351465, 0.01358879,-0.01854095,0.00415722,0.08274909,-0.18787718,0.05435615,-0 .00107997,0.00053854,-0.00084361,0.00215066,0.00184415,-0.00105680,0.0 0900609,-0.00705323,0.01079336,0.02679461,-0.03596259,0.01760900,0.002 32389,0.00675408,0.00093524,-0.13553317,0.24029718,0.00382799,-0.00649 445,0.00799444,-0.03968333,0.05448574,-0.09535018,-0.00271464,-0.00106 664,0.00269903,0.00344617,0.00006282,0.00066471,-0.02374797,0.03690422 ,-0.00955754,0.00195617,0.00299411,0.00576671,-0.00020617,-0.00093524, 0.00023787,0.05712178,-0.08595056,0.08754495||0.00008543,0.00007748,-0 .00002472,-0.00008494,0.00007755,0.00002481,-0.00001224,-0.00002670,0. 00000762,-0.00001508,0.00000028,-0.00001729,0.00001206,-0.00002682,-0. 00000773,0.00001507,0.00000029,0.00001739,-0.00005450,-0.00005116,-0.0 0000832,0.00005420,-0.00005092,0.00000824|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 12:49:33 2018.