Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7280. 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 11-May-2018 ****************************************** %chk=H:\2ndyearlab\PG_BOR_FREQ_2.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; -------------------- Borazine Frequency 2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.25651 -0.72545 0. H 2.29145 -1.32297 0. B 0. 1.4509 0. H 0. 2.64593 0. B -1.25651 -0.72545 0. H -2.29145 -1.32297 0. N -1.22042 0.70461 0. H -2.09487 1.20947 0. N 0. -1.40922 0. H 0. -2.41895 0. N 1.22042 0.70461 0. H 2.09487 1.20947 0. 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 5 0 1.256514 -0.725449 0.000000 2 1 0 2.291445 -1.322967 0.000000 3 5 0 0.000000 1.450897 0.000000 4 1 0 0.000000 2.645933 0.000000 5 5 0 -1.256514 -0.725449 0.000000 6 1 0 -2.291445 -1.322967 0.000000 7 7 0 -1.220417 0.704608 0.000000 8 1 0 -2.094870 1.209474 0.000000 9 7 0 0.000000 -1.409216 0.000000 10 1 0 0.000000 -2.418947 0.000000 11 7 0 1.220417 0.704608 0.000000 12 1 0 2.094870 1.209474 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195036 0.000000 3 B 2.513028 3.597922 0.000000 4 H 3.597922 4.582891 1.195036 0.000000 5 B 2.513028 3.597922 2.513028 3.597922 0.000000 6 H 3.597922 4.582891 3.597922 4.582891 1.195036 7 N 2.860113 4.055149 1.430512 2.293068 1.430512 8 H 3.869844 5.064880 2.108735 2.540058 2.108735 9 N 1.430512 2.293068 2.860113 4.055149 1.430512 10 H 2.108735 2.540058 3.869844 5.064880 2.108735 11 N 1.430512 2.293068 1.430512 2.293068 2.860113 12 H 2.108735 2.540058 2.108735 2.540058 3.869844 6 7 8 9 10 6 H 0.000000 7 N 2.293068 0.000000 8 H 2.540058 1.009731 0.000000 9 N 2.293068 2.440834 3.353508 0.000000 10 H 2.540058 3.353508 4.189739 1.009731 0.000000 11 N 4.055149 2.440834 3.353508 2.440834 3.353508 12 H 5.064880 3.353508 4.189739 3.353508 4.189739 11 12 11 N 0.000000 12 H 1.009731 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -1.450897 0.000000 2 1 0 0.000000 -2.645933 0.000000 3 5 0 -1.256514 0.725449 0.000000 4 1 0 -2.291445 1.322967 0.000000 5 5 0 1.256514 0.725449 0.000000 6 1 0 2.291445 1.322967 0.000000 7 7 0 0.000000 1.409216 0.000000 8 1 0 0.000000 2.418947 0.000000 9 7 0 1.220417 -0.704608 0.000000 10 1 0 2.094870 -1.209474 0.000000 11 7 0 -1.220417 -0.704608 0.000000 12 1 0 -2.094870 -1.209474 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2695420 5.2695420 2.6347710 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7622706666 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.684587905 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.68D+00 7.61D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.06D-01 6.83D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.06D-03 8.32D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 5.74D-06 5.11D-04. 13 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.75D-08 2.35D-05. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 6.01D-11 1.52D-06. 2 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 1.19D-13 7.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.63D-15 Solved reduced A of dimension 99 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74676 -6.74676 Alpha occ. eigenvalues -- -6.74676 -0.88858 -0.83515 -0.83515 -0.55134 Alpha occ. eigenvalues -- -0.52458 -0.52458 -0.43398 -0.43398 -0.43202 Alpha occ. eigenvalues -- -0.38646 -0.36135 -0.31996 -0.31996 -0.27592 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08955 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12503 0.16901 0.19642 0.19642 0.24249 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28705 0.34574 0.34574 Alpha virt. eigenvalues -- 0.42109 0.45501 0.45501 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50093 0.55310 0.55310 0.63694 0.67031 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79022 0.79022 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87416 0.88027 0.88507 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02087 1.07232 1.07232 1.09349 Alpha virt. eigenvalues -- 1.11072 1.12907 1.20958 1.20958 1.24718 Alpha virt. eigenvalues -- 1.24718 1.30866 1.30866 1.31038 1.42177 Alpha virt. eigenvalues -- 1.42177 1.49856 1.66293 1.74490 1.74490 Alpha virt. eigenvalues -- 1.80269 1.80269 1.84799 1.84799 1.91407 Alpha virt. eigenvalues -- 1.93288 1.93288 1.98913 2.14887 2.14887 Alpha virt. eigenvalues -- 2.29928 2.32511 2.33079 2.33079 2.34726 Alpha virt. eigenvalues -- 2.34726 2.35656 2.37704 2.37704 2.44111 Alpha virt. eigenvalues -- 2.47266 2.49634 2.49634 2.59839 2.59839 Alpha virt. eigenvalues -- 2.71135 2.71135 2.73533 2.90062 2.90062 Alpha virt. eigenvalues -- 2.90152 3.11316 3.14817 3.14817 3.15234 Alpha virt. eigenvalues -- 3.44240 3.44240 3.56561 3.62934 3.62934 Alpha virt. eigenvalues -- 4.02053 4.16625 4.16625 4.31361 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74676 -6.74676 1 1 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 2 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 3 2PX 0.00048 0.00000 0.00000 0.00000 0.00011 4 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 7 3PX -0.00036 0.00000 0.00000 0.00000 0.00094 8 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 11 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 12 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 13 4XY 0.00023 0.00000 0.00000 0.00000 -0.00044 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 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 17 2S 0.00000 0.00000 0.00006 0.00411 0.00000 18 3PX -0.00001 0.00000 0.00000 0.00000 -0.00009 19 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 22 2S -0.00010 0.00006 0.00022 0.03277 0.03997 23 2PX -0.00001 0.00028 0.00025 0.00139 0.00105 24 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 27 3PX 0.00002 -0.00022 -0.00007 0.00490 -0.00198 28 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00168 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 31 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 32 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 33 4XY 0.00000 0.00013 0.00009 -0.00022 0.00025 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00052 37 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 38 3PX 0.00001 -0.00001 -0.00002 -0.00001 0.00010 39 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 42 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 43 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00105 44 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 47 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00198 48 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00168 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 51 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 52 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 53 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00025 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00052 57 2S 0.00000 0.00000 0.00006 0.00411 0.00031 58 3PX 0.00001 0.00001 0.00002 0.00001 0.00010 59 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 62 2S 0.00000 0.02840 0.02017 0.00097 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00027 64 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 67 3PX -0.00003 0.00000 0.00000 0.00000 0.00318 68 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 71 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 72 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 73 4XY 0.00003 0.00000 0.00000 0.00000 0.00035 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00017 0.00014 -0.00022 0.00000 77 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 78 3PX -0.00001 0.00000 0.00000 0.00000 -0.00056 79 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.70187 -0.40522 0.57308 -0.00007 0.00025 82 2S 0.02460 -0.01420 0.02017 0.00097 0.00013 83 2PX 0.00028 -0.00016 0.00021 -0.00033 0.00003 84 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00318 -0.00184 0.00246 -0.00857 -0.00102 87 3PX -0.00009 0.00004 0.00009 0.00426 0.00020 88 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00172 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00594 0.00345 -0.00493 0.00015 0.00049 91 4YY -0.00607 0.00347 -0.00499 0.00033 0.00012 92 4ZZ -0.00600 0.00346 -0.00486 0.00066 -0.00004 93 4XY -0.00010 0.00007 -0.00005 0.00018 -0.00002 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00015 -0.00009 0.00014 -0.00022 -0.00002 97 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 98 3PX 0.00007 -0.00004 0.00003 -0.00021 0.00004 99 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00025 102 2S -0.02460 -0.01420 0.02017 0.00097 -0.00013 103 2PX 0.00028 0.00016 -0.00021 0.00033 0.00003 104 2PY 0.00016 0.00009 -0.00012 0.00019 0.00017 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00318 -0.00184 0.00246 -0.00857 0.00102 107 3PX -0.00009 -0.00004 -0.00009 -0.00426 0.00020 108 3PY -0.00004 -0.00005 -0.00005 -0.00246 -0.00172 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00594 0.00345 -0.00493 0.00015 -0.00049 111 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00012 112 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00004 113 4XY -0.00010 -0.00007 0.00005 -0.00018 -0.00002 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00015 -0.00009 0.00014 -0.00022 0.00002 117 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 118 3PX 0.00007 0.00004 -0.00003 0.00021 0.00004 119 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.74676 -0.88858 -0.83515 -0.83515 -0.55134 1 1 B 1S 0.81057 -0.06919 0.00000 0.05377 0.03778 2 2S 0.04616 0.09788 0.00000 -0.08078 -0.06505 3 2PX 0.00000 0.00000 0.13410 0.00000 0.00000 4 2PY 0.00136 0.06631 0.00000 -0.04245 -0.11192 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00974 0.01731 0.00000 -0.00118 -0.04678 7 3PX 0.00000 0.00000 -0.01111 0.00000 0.00000 8 3PY -0.00295 -0.01315 0.00000 0.01929 -0.02690 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00694 0.01381 0.00000 -0.01208 0.00991 11 4YY -0.00778 0.00354 0.00000 0.00118 -0.01676 12 4ZZ -0.00838 -0.00994 0.00000 0.00692 0.00478 13 4XY 0.00000 0.00000 0.02462 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 H 1S -0.00059 0.01312 0.00000 -0.01367 0.01444 17 2S -0.00036 -0.00098 0.00000 0.00202 0.00445 18 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 19 3PY 0.00017 0.00180 0.00000 -0.00212 0.00220 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.40529 -0.06919 0.04657 -0.02688 0.03778 22 2S -0.02308 0.09788 -0.06996 0.04039 -0.06505 23 2PX -0.00054 0.05742 0.00169 0.07645 -0.09693 24 2PY 0.00042 -0.03315 0.07645 0.08996 0.05596 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00487 0.01731 -0.00102 0.00059 -0.04678 27 3PX 0.00168 -0.01139 0.01169 -0.01316 -0.02329 28 3PY -0.00003 0.00658 -0.01316 -0.00351 0.01345 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00350 0.00611 0.00739 0.01706 -0.01009 31 4YY 0.00386 0.01124 -0.01683 -0.01161 0.00324 32 4ZZ 0.00419 -0.00994 0.00599 -0.00346 0.00478 33 4XY -0.00040 0.00514 0.00041 0.01398 0.01333 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00030 0.01312 -0.01184 0.00683 0.01444 37 2S 0.00018 -0.00098 0.00175 -0.00101 0.00445 38 3PX -0.00011 0.00156 -0.00117 0.00165 0.00190 39 3PY -0.00003 -0.00090 0.00165 0.00074 -0.00110 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.40529 -0.06919 -0.04657 -0.02688 0.03778 42 2S -0.02308 0.09788 0.06996 0.04039 -0.06505 43 2PX 0.00054 -0.05742 0.00169 -0.07645 0.09693 44 2PY 0.00042 -0.03315 -0.07645 0.08996 0.05596 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00487 0.01731 0.00102 0.00059 -0.04678 47 3PX -0.00168 0.01139 0.01169 0.01316 0.02329 48 3PY -0.00003 0.00658 0.01316 -0.00351 0.01345 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00350 0.00611 -0.00739 0.01706 -0.01009 51 4YY 0.00386 0.01124 0.01683 -0.01161 0.00324 52 4ZZ 0.00419 -0.00994 -0.00599 -0.00346 0.00478 53 4XY 0.00040 -0.00514 0.00041 -0.01398 -0.01333 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00030 0.01312 0.01184 0.00683 0.01444 57 2S 0.00018 -0.00098 -0.00175 -0.00101 0.00445 58 3PX 0.00011 -0.00156 -0.00117 -0.00165 -0.00190 59 3PY -0.00003 -0.00090 -0.00165 0.00074 -0.00110 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00028 -0.11422 0.00000 -0.17108 -0.01436 62 2S 0.00015 0.23216 0.00000 0.35096 0.02937 63 2PX 0.00000 0.00000 0.01844 0.00000 0.00000 64 2PY 0.00013 -0.01634 0.00000 0.03453 0.26458 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00118 0.23334 0.00000 0.35559 0.06460 67 3PX 0.00000 0.00000 0.01460 0.00000 0.00000 68 3PY -0.00079 -0.00786 0.00000 0.01227 0.10383 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00023 -0.00063 0.00000 -0.00328 -0.00527 71 4YY 0.00048 -0.00033 0.00000 -0.00504 0.00395 72 4ZZ -0.00005 -0.00791 0.00000 -0.01181 -0.00295 73 4XY 0.00000 0.00000 -0.00368 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00003 0.07130 0.00000 0.13497 0.15888 77 2S -0.00046 0.00670 0.00000 0.02810 0.08547 78 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 79 3PY 0.00024 -0.00944 0.00000 -0.01722 -0.00834 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.00014 -0.11422 -0.14816 0.08554 -0.01436 82 2S -0.00007 0.23216 0.30394 -0.17548 0.02937 83 2PX -0.00017 -0.01415 0.03051 -0.00697 0.22913 84 2PY -0.00017 0.00817 -0.00697 0.02247 -0.13229 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00059 0.23334 0.30795 -0.17780 0.06460 87 3PX 0.00172 -0.00681 0.01285 0.00101 0.08992 88 3PY 0.00219 0.00393 0.00101 0.01402 -0.05192 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00002 -0.00040 -0.00536 -0.00009 0.00165 91 4YY -0.00037 -0.00055 -0.00184 0.00425 -0.00296 92 4ZZ 0.00002 -0.00791 -0.01023 0.00591 -0.00295 93 4XY 0.00021 -0.00015 -0.00016 -0.00204 -0.00461 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00001 0.07130 0.11689 -0.06748 0.15888 97 2S 0.00023 0.00670 0.02434 -0.01405 0.08547 98 3PX -0.00034 -0.00817 -0.01291 0.00747 -0.00723 99 3PY -0.00036 0.00472 0.00747 -0.00428 0.00417 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.00014 -0.11422 0.14816 0.08554 -0.01436 102 2S -0.00007 0.23216 -0.30394 -0.17548 0.02937 103 2PX 0.00017 0.01415 0.03051 0.00697 -0.22913 104 2PY -0.00017 0.00817 0.00697 0.02247 -0.13229 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00059 0.23334 -0.30795 -0.17780 0.06460 107 3PX -0.00172 0.00681 0.01285 -0.00101 -0.08992 108 3PY 0.00219 0.00393 -0.00101 0.01402 -0.05192 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00002 -0.00040 0.00536 -0.00009 0.00165 111 4YY -0.00037 -0.00055 0.00184 0.00425 -0.00296 112 4ZZ 0.00002 -0.00791 0.01023 0.00591 -0.00295 113 4XY -0.00021 0.00015 -0.00016 0.00204 0.00461 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00001 0.07130 -0.11689 -0.06748 0.15888 117 2S 0.00023 0.00670 -0.02434 -0.01405 0.08547 118 3PX 0.00034 0.00817 -0.01291 -0.00747 0.00723 119 3PY -0.00036 0.00472 -0.00747 -0.00428 0.00417 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (E')--O (E')--O (E')--O (E')--O (A2')--O Eigenvalues -- -0.52458 -0.52458 -0.43398 -0.43398 -0.43202 1 1 B 1S -0.15184 0.00000 0.01306 0.00000 0.00000 2 2S 0.25621 0.00000 -0.01936 0.00000 0.00000 3 2PX 0.00000 -0.09608 0.00000 -0.17920 0.25241 4 2PY 0.02656 0.00000 0.15022 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.13884 0.00000 -0.00580 0.00000 0.00000 7 3PX 0.00000 -0.01390 0.00000 -0.00664 0.08681 8 3PY -0.06867 0.00000 0.06261 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01085 0.00000 -0.00333 0.00000 0.00000 11 4YY -0.00261 0.00000 0.00658 0.00000 0.00000 12 4ZZ -0.01441 0.00000 -0.00078 0.00000 0.00000 13 4XY 0.00000 -0.00237 0.00000 -0.03449 0.01672 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 H 1S 0.10360 0.00000 -0.08755 0.00000 0.00000 17 2S 0.03574 0.00000 -0.06228 0.00000 0.00000 18 3PX 0.00000 -0.00064 0.00000 -0.00199 0.00125 19 3PY 0.00745 0.00000 -0.00456 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.07592 0.13149 -0.00653 0.01131 0.00000 22 2S -0.12811 -0.22189 0.00968 -0.01677 0.00000 23 2PX 0.03010 -0.04394 -0.14264 0.06786 -0.12621 24 2PY 0.07870 -0.03010 -0.09685 -0.14264 -0.21860 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.06942 -0.12024 0.00290 -0.00503 0.00000 27 3PX 0.03575 0.04802 -0.02999 0.04530 -0.04341 28 3PY -0.00674 -0.03575 0.01067 -0.02999 -0.07518 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00116 -0.00154 -0.02445 -0.00938 -0.01254 31 4YY -0.00528 -0.00559 0.02283 0.01219 0.01254 32 4ZZ 0.00721 0.01248 0.00039 -0.00068 0.00000 33 4XY -0.00234 -0.00642 -0.01245 -0.01292 -0.00836 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.05180 -0.08972 0.04378 -0.07582 0.00000 37 2S -0.01787 -0.03095 0.03114 -0.05394 0.00000 38 3PX -0.00295 -0.00575 0.00111 -0.00392 -0.00063 39 3PY 0.00234 0.00295 -0.00263 0.00111 -0.00108 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.07592 -0.13149 -0.00653 -0.01131 0.00000 42 2S -0.12811 0.22189 0.00968 0.01677 0.00000 43 2PX -0.03010 -0.04394 0.14264 0.06786 -0.12621 44 2PY 0.07870 0.03010 -0.09685 0.14264 0.21860 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.06942 0.12024 0.00290 0.00503 0.00000 47 3PX -0.03575 0.04802 0.02999 0.04530 -0.04341 48 3PY -0.00674 0.03575 0.01067 0.02999 0.07518 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00116 0.00154 -0.02445 0.00938 0.01254 51 4YY -0.00528 0.00559 0.02283 -0.01219 -0.01254 52 4ZZ 0.00721 -0.01248 0.00039 0.00068 0.00000 53 4XY 0.00234 -0.00642 0.01245 -0.01292 -0.00836 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.05180 0.08972 0.04378 0.07582 0.00000 57 2S -0.01787 0.03095 0.03114 0.05394 0.00000 58 3PX 0.00295 -0.00575 -0.00111 -0.00392 -0.00063 59 3PY 0.00234 -0.00295 -0.00263 -0.00111 0.00108 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.01061 0.00000 0.03998 0.00000 0.00000 62 2S 0.02927 0.00000 -0.08957 0.00000 0.00000 63 2PX 0.00000 0.30826 0.00000 0.09108 0.30809 64 2PY 0.14588 0.00000 0.38019 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01005 0.00000 -0.11244 0.00000 0.00000 67 3PX 0.00000 0.13739 0.00000 0.05412 0.09441 68 3PY 0.08053 0.00000 0.16486 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00325 0.00000 -0.00280 0.00000 0.00000 71 4YY 0.00328 0.00000 0.01378 0.00000 0.00000 72 4ZZ -0.00066 0.00000 -0.00296 0.00000 0.00000 73 4XY 0.00000 -0.00639 0.00000 0.00390 0.00202 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.09475 0.00000 0.20850 0.00000 0.00000 77 2S 0.05109 0.00000 0.15816 0.00000 0.00000 78 3PX 0.00000 0.00910 0.00000 0.00400 0.01126 79 3PY -0.00562 0.00000 -0.00586 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00531 0.00919 -0.01999 0.03463 0.00000 82 2S -0.01464 -0.02535 0.04479 -0.07757 0.00000 83 2PX -0.19665 -0.03235 -0.12519 0.30791 -0.15404 84 2PY -0.19472 0.19665 0.16336 -0.12519 -0.26681 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00502 0.00870 0.05622 -0.09738 0.00000 87 3PX -0.09436 -0.02605 -0.04795 0.13717 -0.04720 88 3PY -0.08291 0.09436 0.08180 -0.04795 -0.08176 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00333 -0.00382 -0.00228 0.00981 -0.00152 91 4YY -0.00334 0.00379 -0.00321 -0.00030 0.00152 92 4ZZ 0.00033 0.00057 0.00148 -0.00256 0.00000 93 4XY 0.00440 0.00123 0.00583 -0.00620 -0.00101 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.04737 -0.08205 -0.10425 0.18056 0.00000 97 2S -0.02554 -0.04424 -0.07908 0.13697 0.00000 98 3PX -0.00151 0.00649 0.00427 -0.00340 -0.00563 99 3PY -0.00823 0.00151 0.00153 0.00427 -0.00975 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00531 -0.00919 -0.01999 -0.03463 0.00000 102 2S -0.01464 0.02535 0.04479 0.07757 0.00000 103 2PX 0.19665 -0.03235 0.12519 0.30791 -0.15404 104 2PY -0.19472 -0.19665 0.16336 0.12519 0.26681 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00502 -0.00870 0.05622 0.09738 0.00000 107 3PX 0.09436 -0.02605 0.04795 0.13717 -0.04720 108 3PY -0.08291 -0.09436 0.08180 0.04795 0.08176 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00333 0.00382 -0.00228 -0.00981 0.00152 111 4YY -0.00334 -0.00379 -0.00321 0.00030 -0.00152 112 4ZZ 0.00033 -0.00057 0.00148 0.00256 0.00000 113 4XY -0.00440 0.00123 -0.00583 -0.00620 -0.00101 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.04737 0.08205 -0.10425 -0.18056 0.00000 117 2S -0.02554 0.04424 -0.07908 -0.13697 0.00000 118 3PX 0.00151 0.00649 -0.00427 -0.00340 -0.00563 119 3PY -0.00823 -0.00151 0.00153 -0.00427 0.00975 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (A1')--O (A2")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.38646 -0.36135 -0.31996 -0.31996 -0.27592 1 1 B 1S -0.07273 0.00000 -0.01321 0.00000 0.00000 2 2S 0.11754 0.00000 0.00290 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.16343 0.00000 4 2PY -0.17970 0.00000 -0.29397 0.00000 0.00000 5 2PZ 0.00000 0.15867 0.00000 0.00000 0.00000 6 3S 0.12208 0.00000 0.03606 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.04212 0.00000 8 3PY -0.04529 0.00000 -0.01165 0.00000 0.00000 9 3PZ 0.00000 0.08323 0.00000 0.00000 0.00000 10 4XX -0.01048 0.00000 -0.02554 0.00000 0.00000 11 4YY 0.00989 0.00000 0.02972 0.00000 0.00000 12 4ZZ -0.00227 0.00000 0.00363 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01089 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02926 15 4YZ 0.00000 0.01567 0.00000 0.00000 0.00000 16 2 H 1S 0.18148 0.00000 0.23170 0.00000 0.00000 17 2S 0.17621 0.00000 0.31308 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00154 0.00000 19 3PY 0.00790 0.00000 0.00675 0.00000 0.00000 20 3PZ 0.00000 0.00260 0.00000 0.00000 0.00000 21 3 B 1S -0.07273 0.00000 0.00661 -0.01144 0.00000 22 2S 0.11754 0.00000 -0.00145 0.00251 0.00000 23 2PX -0.15563 0.00000 0.05652 -0.26134 0.00000 24 2PY 0.08985 0.00000 -0.19607 0.05652 0.00000 25 2PZ 0.00000 0.15867 0.00000 0.00000 -0.14943 26 3S 0.12208 0.00000 -0.01803 0.03123 0.00000 27 3PX -0.03922 0.00000 -0.01320 -0.01926 0.00000 28 3PY 0.02264 0.00000 -0.03450 -0.01320 0.00000 29 3PZ 0.00000 0.08323 0.00000 0.00000 -0.08577 30 4XX 0.00480 0.00000 -0.01502 0.00969 0.00000 31 4YY -0.00539 0.00000 0.01294 -0.00607 0.00000 32 4ZZ -0.00227 0.00000 -0.00182 0.00315 0.00000 33 4XY -0.01019 0.00000 0.00910 -0.02665 0.00000 34 4XZ 0.00000 0.01357 0.00000 0.00000 0.00036 35 4YZ 0.00000 -0.00783 0.00000 0.00000 0.01668 36 4 H 1S 0.18148 0.00000 -0.11585 0.20066 0.00000 37 2S 0.17621 0.00000 -0.15654 0.27114 0.00000 38 3PX 0.00684 0.00000 -0.00359 0.00468 0.00000 39 3PY -0.00395 0.00000 0.00054 -0.00359 0.00000 40 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00281 41 5 B 1S -0.07273 0.00000 0.00661 0.01144 0.00000 42 2S 0.11754 0.00000 -0.00145 -0.00251 0.00000 43 2PX 0.15563 0.00000 -0.05652 -0.26134 0.00000 44 2PY 0.08985 0.00000 -0.19607 -0.05652 0.00000 45 2PZ 0.00000 0.15867 0.00000 0.00000 0.14943 46 3S 0.12208 0.00000 -0.01803 -0.03123 0.00000 47 3PX 0.03922 0.00000 0.01320 -0.01926 0.00000 48 3PY 0.02264 0.00000 -0.03450 0.01320 0.00000 49 3PZ 0.00000 0.08323 0.00000 0.00000 0.08577 50 4XX 0.00480 0.00000 -0.01502 -0.00969 0.00000 51 4YY -0.00539 0.00000 0.01294 0.00607 0.00000 52 4ZZ -0.00227 0.00000 -0.00182 -0.00315 0.00000 53 4XY 0.01019 0.00000 -0.00910 -0.02665 0.00000 54 4XZ 0.00000 -0.01357 0.00000 0.00000 0.00036 55 4YZ 0.00000 -0.00783 0.00000 0.00000 -0.01668 56 6 H 1S 0.18148 0.00000 -0.11585 -0.20066 0.00000 57 2S 0.17621 0.00000 -0.15654 -0.27114 0.00000 58 3PX -0.00684 0.00000 0.00359 0.00468 0.00000 59 3PY -0.00395 0.00000 0.00054 0.00359 0.00000 60 3PZ 0.00000 0.00260 0.00000 0.00000 0.00281 61 7 N 1S 0.02550 0.00000 -0.00276 0.00000 0.00000 62 2S -0.05830 0.00000 0.00447 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.27992 0.00000 64 2PY -0.02469 0.00000 0.08573 0.00000 0.00000 65 2PZ 0.00000 0.27555 0.00000 0.00000 0.00000 66 3S -0.08090 0.00000 0.04173 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.13254 0.00000 68 3PY -0.02476 0.00000 0.04895 0.00000 0.00000 69 3PZ 0.00000 0.18251 0.00000 0.00000 0.00000 70 4XX 0.01135 0.00000 -0.01059 0.00000 0.00000 71 4YY -0.00691 0.00000 0.01015 0.00000 0.00000 72 4ZZ 0.00182 0.00000 -0.00167 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00712 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00754 75 4YZ 0.00000 -0.00512 0.00000 0.00000 0.00000 76 8 H 1S -0.04572 0.00000 0.07182 0.00000 0.00000 77 2S -0.01742 0.00000 0.05355 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00742 0.00000 79 3PY 0.00209 0.00000 -0.00075 0.00000 0.00000 80 3PZ 0.00000 0.00847 0.00000 0.00000 0.00000 81 9 N 1S 0.02550 0.00000 0.00138 -0.00239 0.00000 82 2S -0.05830 0.00000 -0.00224 0.00387 0.00000 83 2PX -0.02139 0.00000 0.08409 0.13427 0.00000 84 2PY 0.01235 0.00000 0.23137 0.08409 0.00000 85 2PZ 0.00000 0.27555 0.00000 0.00000 0.39706 86 3S -0.08090 0.00000 -0.02086 0.03614 0.00000 87 3PX -0.02144 0.00000 0.03620 0.06984 0.00000 88 3PY 0.01238 0.00000 0.11164 0.03620 0.00000 89 3PZ 0.00000 0.18251 0.00000 0.00000 0.31337 90 4XX -0.00234 0.00000 -0.00711 0.00163 0.00000 91 4YY 0.00679 0.00000 0.00733 -0.00201 0.00000 92 4ZZ 0.00182 0.00000 0.00083 -0.00145 0.00000 93 4XY 0.00913 0.00000 0.00210 -0.01076 0.00000 94 4XZ 0.00000 -0.00444 0.00000 0.00000 0.00181 95 4YZ 0.00000 0.00256 0.00000 0.00000 0.00331 96 10 H 1S -0.04572 0.00000 -0.03591 0.06219 0.00000 97 2S -0.01742 0.00000 -0.02677 0.04638 0.00000 98 3PX 0.00181 0.00000 0.00354 0.00129 0.00000 99 3PY -0.00105 0.00000 0.00538 0.00354 0.00000 100 3PZ 0.00000 0.00847 0.00000 0.00000 0.01274 101 11 N 1S 0.02550 0.00000 0.00138 0.00239 0.00000 102 2S -0.05830 0.00000 -0.00224 -0.00387 0.00000 103 2PX 0.02139 0.00000 -0.08409 0.13427 0.00000 104 2PY 0.01235 0.00000 0.23137 -0.08409 0.00000 105 2PZ 0.00000 0.27555 0.00000 0.00000 -0.39706 106 3S -0.08090 0.00000 -0.02086 -0.03614 0.00000 107 3PX 0.02144 0.00000 -0.03620 0.06984 0.00000 108 3PY 0.01238 0.00000 0.11164 -0.03620 0.00000 109 3PZ 0.00000 0.18251 0.00000 0.00000 -0.31337 110 4XX -0.00234 0.00000 -0.00711 -0.00163 0.00000 111 4YY 0.00679 0.00000 0.00733 0.00201 0.00000 112 4ZZ 0.00182 0.00000 0.00083 0.00145 0.00000 113 4XY -0.00913 0.00000 -0.00210 -0.01076 0.00000 114 4XZ 0.00000 0.00444 0.00000 0.00000 0.00181 115 4YZ 0.00000 0.00256 0.00000 0.00000 -0.00331 116 12 H 1S -0.04572 0.00000 -0.03591 -0.06219 0.00000 117 2S -0.01742 0.00000 -0.02677 -0.04638 0.00000 118 3PX -0.00181 0.00000 -0.00354 0.00129 0.00000 119 3PY -0.00105 0.00000 0.00538 -0.00354 0.00000 120 3PZ 0.00000 0.00847 0.00000 0.00000 -0.01274 21 22 23 24 25 (E")--O (E")--V (E")--V (A1')--V (E')--V Eigenvalues -- -0.27592 0.02424 0.02424 0.08955 0.11825 1 1 B 1S 0.00000 0.00000 0.00000 0.00648 0.00000 2 2S 0.00000 0.00000 0.00000 -0.06740 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.05919 4 2PY 0.00000 0.00000 0.00000 0.11111 0.00000 5 2PZ -0.17255 0.41798 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.09059 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.52608 8 3PY 0.00000 0.00000 0.00000 0.08009 0.00000 9 3PZ -0.09903 0.58367 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.01683 0.00000 11 4YY 0.00000 0.00000 0.00000 0.01019 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00044 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00715 14 4XZ 0.00000 0.00000 0.02128 0.00000 0.00000 15 4YZ -0.00927 -0.01061 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 -0.00055 0.00000 17 2S 0.00000 0.00000 0.00000 0.21392 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.00747 19 3PY 0.00000 0.00000 0.00000 -0.00295 0.00000 20 3PZ -0.00324 0.01511 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00000 0.00648 -0.02038 22 2S 0.00000 0.00000 0.00000 -0.06740 0.02353 23 2PX 0.00000 0.00000 0.00000 0.09623 0.07122 24 2PY 0.00000 0.00000 0.00000 -0.05556 -0.07529 25 2PZ 0.08627 -0.20899 0.36198 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 -0.09059 0.02353 27 3PX 0.00000 0.00000 0.00000 0.06936 -0.17617 28 3PY 0.00000 0.00000 0.00000 -0.04005 -0.20202 29 3PZ 0.04952 -0.29183 0.50547 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00344 -0.00110 31 4YY 0.00000 0.00000 0.00000 -0.01007 -0.01181 32 4ZZ 0.00000 0.00000 0.00000 0.00044 0.00652 33 4XY 0.00000 0.00000 0.00000 -0.01351 -0.00356 34 4XZ 0.01668 0.01381 -0.00264 0.00000 0.00000 35 4YZ 0.01963 0.01331 0.01381 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 -0.00055 -0.01419 37 2S 0.00000 0.00000 0.00000 0.21392 -0.01276 38 3PX 0.00000 0.00000 0.00000 -0.00256 -0.00254 39 3PY 0.00000 0.00000 0.00000 0.00148 -0.00285 40 3PZ 0.00162 -0.00755 0.01308 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00000 0.00648 0.02038 42 2S 0.00000 0.00000 0.00000 -0.06740 -0.02353 43 2PX 0.00000 0.00000 0.00000 -0.09623 0.07122 44 2PY 0.00000 0.00000 0.00000 -0.05556 0.07529 45 2PZ 0.08627 -0.20899 -0.36198 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.09059 -0.02353 47 3PX 0.00000 0.00000 0.00000 -0.06936 -0.17617 48 3PY 0.00000 0.00000 0.00000 -0.04005 0.20202 49 3PZ 0.04952 -0.29183 -0.50547 0.00000 0.00000 50 4XX 0.00000 0.00000 0.00000 0.00344 0.00110 51 4YY 0.00000 0.00000 0.00000 -0.01007 0.01181 52 4ZZ 0.00000 0.00000 0.00000 0.00044 -0.00652 53 4XY 0.00000 0.00000 0.00000 0.01351 -0.00356 54 4XZ -0.01668 -0.01381 -0.00264 0.00000 0.00000 55 4YZ 0.01963 0.01331 -0.01381 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 -0.00055 0.01419 57 2S 0.00000 0.00000 0.00000 0.21392 0.01276 58 3PX 0.00000 0.00000 0.00000 0.00256 -0.00254 59 3PY 0.00000 0.00000 0.00000 0.00148 0.00285 60 3PZ 0.00162 -0.00755 -0.01308 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 0.05879 0.00000 62 2S 0.00000 0.00000 0.00000 -0.10664 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.01952 64 2PY 0.00000 0.00000 0.00000 -0.11336 0.00000 65 2PZ 0.45848 0.23628 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.69385 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.05936 68 3PY 0.00000 0.00000 0.00000 -0.35512 0.00000 69 3PZ 0.36185 0.32886 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.00110 0.00000 71 4YY 0.00000 0.00000 0.00000 0.02779 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00876 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.01318 74 4XZ 0.00000 0.00000 -0.03134 0.00000 0.00000 75 4YZ -0.00010 0.00915 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.10134 0.00000 77 2S 0.00000 0.00000 0.00000 0.94654 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00611 79 3PY 0.00000 0.00000 0.00000 0.00724 0.00000 80 3PZ 0.01471 0.00814 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.05879 -0.07458 82 2S 0.00000 0.00000 0.00000 -0.10664 0.08941 83 2PX 0.00000 0.00000 0.00000 -0.09817 0.18144 84 2PY 0.00000 0.00000 0.00000 0.05668 -0.09349 85 2PZ -0.22924 -0.11814 0.20462 0.00000 0.00000 86 3S 0.00000 0.00000 0.00000 -0.69385 1.21638 87 3PX 0.00000 0.00000 0.00000 -0.30754 0.43003 88 3PY 0.00000 0.00000 0.00000 0.17756 -0.28255 89 3PZ -0.18093 -0.16443 0.28480 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.02057 -0.01549 91 4YY 0.00000 0.00000 0.00000 0.00612 -0.02841 92 4ZZ 0.00000 0.00000 0.00000 0.00876 -0.02631 93 4XY 0.00000 0.00000 0.00000 -0.01445 0.00026 94 4XZ 0.00331 -0.01753 -0.00097 0.00000 0.00000 95 4YZ 0.00563 -0.02121 -0.01753 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.10134 -0.05339 97 2S 0.00000 0.00000 0.00000 0.94654 -1.10809 98 3PX 0.00000 0.00000 0.00000 0.00627 -0.00316 99 3PY 0.00000 0.00000 0.00000 -0.00362 0.00535 100 3PZ -0.00735 -0.00407 0.00705 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.05879 0.07458 102 2S 0.00000 0.00000 0.00000 -0.10664 -0.08941 103 2PX 0.00000 0.00000 0.00000 0.09817 0.18144 104 2PY 0.00000 0.00000 0.00000 0.05668 0.09349 105 2PZ -0.22924 -0.11814 -0.20462 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 -0.69385 -1.21638 107 3PX 0.00000 0.00000 0.00000 0.30754 0.43003 108 3PY 0.00000 0.00000 0.00000 0.17756 0.28255 109 3PZ -0.18093 -0.16443 -0.28480 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.02057 0.01549 111 4YY 0.00000 0.00000 0.00000 0.00612 0.02841 112 4ZZ 0.00000 0.00000 0.00000 0.00876 0.02631 113 4XY 0.00000 0.00000 0.00000 0.01445 0.00026 114 4XZ -0.00331 0.01753 -0.00097 0.00000 0.00000 115 4YZ 0.00563 -0.02121 0.01753 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.10134 0.05339 117 2S 0.00000 0.00000 0.00000 0.94654 1.10809 118 3PX 0.00000 0.00000 0.00000 -0.00627 -0.00316 119 3PY 0.00000 0.00000 0.00000 -0.00362 -0.00535 120 3PZ -0.00735 -0.00407 -0.00705 0.00000 0.00000 26 27 28 29 30 (E')--V (A2")--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.11825 0.12503 0.16901 0.19642 0.19642 1 1 B 1S -0.02353 0.00000 -0.07365 -0.08703 0.00000 2 2S 0.02717 0.00000 -0.03059 0.09247 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.17484 4 2PY 0.11469 0.00000 -0.08264 -0.20532 0.00000 5 2PZ 0.00000 0.20589 0.00000 0.00000 0.00000 6 3S 0.02717 0.00000 1.60979 1.41326 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.90646 8 3PY -0.05953 0.00000 0.08674 -0.34607 0.00000 9 3PZ 0.00000 0.52704 0.00000 0.00000 0.00000 10 4XX -0.01363 0.00000 0.00733 0.01567 0.00000 11 4YY -0.00127 0.00000 -0.00476 0.00023 0.00000 12 4ZZ 0.00753 0.00000 0.01933 0.02060 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02484 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.01400 0.00000 0.00000 0.00000 16 2 H 1S -0.01639 0.00000 -0.07670 -0.05931 0.00000 17 2S -0.01473 0.00000 -0.82849 -1.22049 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.01359 19 3PY -0.00090 0.00000 0.00319 0.00686 0.00000 20 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 21 3 B 1S 0.01177 0.00000 -0.07365 0.04351 -0.07537 22 2S -0.01359 0.00000 -0.03059 -0.04624 0.08008 23 2PX -0.07529 0.00000 -0.07157 0.01320 -0.19770 24 2PY -0.01572 0.00000 0.04132 -0.18246 0.01320 25 2PZ 0.00000 0.20589 0.00000 0.00000 0.00000 26 3S -0.01358 0.00000 1.60979 -0.70663 1.22392 27 3PX -0.20202 0.00000 0.07512 -0.24266 -0.48617 28 3PY -0.40944 0.00000 -0.04337 -0.76636 -0.24266 29 3PZ 0.00000 0.52704 0.00000 0.00000 0.00000 30 4XX 0.00683 0.00000 -0.00174 0.01409 0.01286 31 4YY 0.00063 0.00000 0.00431 -0.02204 0.00091 32 4ZZ -0.00377 0.00000 0.01933 -0.01030 0.01784 33 4XY 0.00619 0.00000 0.00605 0.00690 0.01289 34 4XZ 0.00000 -0.01213 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00700 0.00000 0.00000 0.00000 36 4 H 1S 0.00819 0.00000 -0.07670 0.02965 -0.05136 37 2S 0.00736 0.00000 -0.82849 0.61024 -1.05697 38 3PX -0.00285 0.00000 0.00276 -0.00886 0.00175 39 3PY -0.00583 0.00000 -0.00160 -0.00848 -0.00886 40 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 41 5 B 1S 0.01177 0.00000 -0.07365 0.04351 0.07537 42 2S -0.01359 0.00000 -0.03059 -0.04624 -0.08008 43 2PX 0.07529 0.00000 0.07157 -0.01320 -0.19770 44 2PY -0.01572 0.00000 0.04132 -0.18246 -0.01320 45 2PZ 0.00000 0.20589 0.00000 0.00000 0.00000 46 3S -0.01358 0.00000 1.60979 -0.70663 -1.22392 47 3PX 0.20202 0.00000 -0.07512 0.24266 -0.48617 48 3PY -0.40944 0.00000 -0.04337 -0.76636 0.24266 49 3PZ 0.00000 0.52704 0.00000 0.00000 0.00000 50 4XX 0.00683 0.00000 -0.00174 0.01409 -0.01286 51 4YY 0.00063 0.00000 0.00431 -0.02204 -0.00091 52 4ZZ -0.00377 0.00000 0.01933 -0.01030 -0.01784 53 4XY -0.00619 0.00000 -0.00605 -0.00690 0.01289 54 4XZ 0.00000 0.01213 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00700 0.00000 0.00000 0.00000 56 6 H 1S 0.00819 0.00000 -0.07670 0.02965 0.05136 57 2S 0.00736 0.00000 -0.82849 0.61024 1.05697 58 3PX 0.00285 0.00000 -0.00276 0.00886 0.00175 59 3PY -0.00583 0.00000 -0.00160 -0.00848 0.00886 60 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 61 7 N 1S -0.08612 0.00000 0.06420 -0.05459 0.00000 62 2S 0.10324 0.00000 -0.06506 0.06828 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.02046 64 2PY 0.23542 0.00000 0.03324 -0.14836 0.00000 65 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 66 3S 1.40455 0.00000 -1.08029 0.93672 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.06949 68 3PY 0.59317 0.00000 0.36580 -0.37684 0.00000 69 3PZ 0.00000 -0.42579 0.00000 0.00000 0.00000 70 4XX -0.02885 0.00000 0.01688 -0.03602 0.00000 71 4YY -0.02185 0.00000 0.00505 0.01212 0.00000 72 4ZZ -0.03038 0.00000 0.04145 -0.02289 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.00313 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.01148 0.00000 0.00000 0.00000 76 8 H 1S -0.06165 0.00000 -0.02425 0.09332 0.00000 77 2S -1.27951 0.00000 -0.05263 0.64306 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00547 79 3PY -0.00625 0.00000 0.00546 0.00352 0.00000 80 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 81 9 N 1S 0.04306 0.00000 0.06420 0.02730 -0.04728 82 2S -0.05162 0.00000 -0.06506 -0.03414 0.05913 83 2PX -0.09349 0.00000 0.02879 0.07310 -0.10615 84 2PY 0.07349 0.00000 -0.01662 -0.02175 0.07310 85 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 86 3S -0.70227 0.00000 -1.08029 -0.46836 0.81122 87 3PX -0.28255 0.00000 0.31679 0.19327 -0.26526 88 3PY 0.10377 0.00000 -0.18290 -0.04210 0.19327 89 3PZ 0.00000 -0.42579 0.00000 0.00000 0.00000 90 4XX 0.02036 0.00000 0.00801 -0.00208 -0.00110 91 4YY 0.00499 0.00000 0.01392 0.01403 -0.01960 92 4ZZ 0.01519 0.00000 0.04145 0.01145 -0.01982 93 4XY 0.00746 0.00000 0.00591 0.01068 -0.02163 94 4XZ 0.00000 -0.00994 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00574 0.00000 0.00000 0.00000 96 10 H 1S 0.03082 0.00000 -0.02425 -0.04666 0.08082 97 2S 0.63976 0.00000 -0.05263 -0.32153 0.55690 98 3PX 0.00535 0.00000 0.00473 0.00084 0.00401 99 3PY 0.00302 0.00000 -0.00273 0.00498 0.00084 100 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 101 11 N 1S 0.04306 0.00000 0.06420 0.02730 0.04728 102 2S -0.05162 0.00000 -0.06506 -0.03414 -0.05913 103 2PX 0.09349 0.00000 -0.02879 -0.07310 -0.10615 104 2PY 0.07349 0.00000 -0.01662 -0.02175 -0.07310 105 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 106 3S -0.70227 0.00000 -1.08029 -0.46836 -0.81122 107 3PX 0.28255 0.00000 -0.31679 -0.19327 -0.26526 108 3PY 0.10377 0.00000 -0.18290 -0.04210 -0.19327 109 3PZ 0.00000 -0.42579 0.00000 0.00000 0.00000 110 4XX 0.02036 0.00000 0.00801 -0.00208 0.00110 111 4YY 0.00499 0.00000 0.01392 0.01403 0.01960 112 4ZZ 0.01519 0.00000 0.04145 0.01145 0.01982 113 4XY -0.00746 0.00000 -0.00591 -0.01068 -0.02163 114 4XZ 0.00000 0.00994 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00574 0.00000 0.00000 0.00000 116 12 H 1S 0.03082 0.00000 -0.02425 -0.04666 -0.08082 117 2S 0.63976 0.00000 -0.05263 -0.32153 -0.55690 118 3PX -0.00535 0.00000 -0.00473 -0.00084 0.00401 119 3PY 0.00302 0.00000 -0.00273 0.00498 -0.00084 120 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 31 32 33 34 35 (A2')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 0.24249 0.27181 0.27181 0.28705 0.34574 1 1 B 1S 0.00000 -0.04734 0.00000 0.04005 -0.09424 2 2S 0.00000 -0.04845 0.00000 -0.27237 0.00714 3 2PX -0.03634 0.00000 0.09978 0.00000 0.00000 4 2PY 0.00000 -0.25248 0.00000 0.17096 0.36576 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.64900 0.00000 0.46681 2.33368 7 3PX 1.62490 0.00000 1.33445 0.00000 0.00000 8 3PY 0.00000 -0.79827 0.00000 1.30332 2.34707 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00356 0.00000 -0.01165 -0.00967 11 4YY 0.00000 0.01609 0.00000 0.01019 0.02782 12 4ZZ 0.00000 0.01354 0.00000 0.00636 0.04024 13 4XY -0.00105 0.00000 -0.02252 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 H 1S 0.00000 -0.02953 0.00000 0.01421 0.01563 17 2S 0.00000 -1.53771 0.00000 1.09651 1.16211 18 3PX 0.01071 0.00000 0.01644 0.00000 0.00000 19 3PY 0.00000 0.00492 0.00000 -0.00954 -0.00689 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.02367 -0.04100 0.04005 0.04712 22 2S 0.00000 0.02423 -0.04196 -0.27237 -0.00357 23 2PX 0.01817 0.15253 -0.16441 0.14806 -0.05416 24 2PY 0.03147 0.01172 0.15253 -0.08548 0.27196 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 -0.82450 1.42808 0.46681 -1.16684 27 3PX -0.81245 0.92349 -0.26509 1.12871 -0.84658 28 3PY -1.40720 0.80127 0.92349 -0.65166 0.88075 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00079 -0.02111 0.00278 0.00473 -0.01728 31 4YY -0.00079 0.01128 0.01424 -0.00619 0.00820 32 4ZZ 0.00000 -0.00677 0.01173 0.00636 -0.02012 33 4XY 0.00053 -0.00662 -0.01106 -0.01092 0.00400 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.01476 -0.02557 0.01421 -0.00781 37 2S 0.00000 0.76885 -1.33169 1.09651 -0.58106 38 3PX -0.00535 0.00499 0.00780 -0.00827 0.00571 39 3PY -0.00927 0.01356 0.00499 0.00477 0.00301 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.02367 0.04100 0.04005 0.04712 42 2S 0.00000 0.02423 0.04196 -0.27237 -0.00357 43 2PX 0.01817 -0.15253 -0.16441 -0.14806 0.05416 44 2PY -0.03147 0.01172 -0.15253 -0.08548 0.27196 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.82450 -1.42808 0.46681 -1.16684 47 3PX -0.81245 -0.92349 -0.26509 -1.12871 0.84658 48 3PY 1.40720 0.80127 -0.92349 -0.65166 0.88075 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00079 -0.02111 -0.00278 0.00473 -0.01728 51 4YY 0.00079 0.01128 -0.01424 -0.00619 0.00820 52 4ZZ 0.00000 -0.00677 -0.01173 0.00636 -0.02012 53 4XY 0.00053 0.00662 -0.01106 0.01092 -0.00400 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.01476 0.02557 0.01421 -0.00781 57 2S 0.00000 0.76885 1.33169 1.09651 -0.58106 58 3PX -0.00535 -0.00499 0.00780 0.00827 -0.00571 59 3PY 0.00927 0.01356 -0.00499 0.00477 0.00301 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.02418 0.00000 0.03215 -0.03511 62 2S 0.00000 0.01306 0.00000 0.01529 0.03720 63 2PX -0.15568 0.00000 0.21713 0.00000 0.00000 64 2PY 0.00000 0.13414 0.00000 0.12412 -0.12104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.77310 0.00000 -0.97269 0.79966 67 3PX -0.78531 0.00000 0.66183 0.00000 0.00000 68 3PY 0.00000 0.39182 0.00000 0.90261 -0.63426 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.02714 0.00000 -0.01788 0.03160 71 4YY 0.00000 0.00570 0.00000 0.03686 -0.03764 72 4ZZ 0.00000 0.01380 0.00000 0.03857 -0.02057 73 4XY 0.02597 0.00000 -0.02178 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 -0.07555 0.00000 0.02465 -0.08009 77 2S 0.00000 -0.75369 0.00000 -0.60853 0.32909 78 3PX 0.01886 0.00000 -0.00920 0.00000 0.00000 79 3PY 0.00000 -0.00563 0.00000 0.00783 -0.01035 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 -0.01209 0.02094 0.03215 0.01755 82 2S 0.00000 -0.00653 0.01131 0.01529 -0.01860 83 2PX 0.07784 0.03593 0.15489 0.10749 0.15736 84 2PY 0.13482 0.19638 0.03593 -0.06206 0.15151 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.38655 -0.66952 -0.97269 -0.39983 87 3PX 0.39266 0.11692 0.45932 0.78168 0.77189 88 3PY 0.68010 0.59432 0.11692 -0.45130 0.70270 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.01948 -0.01967 0.00141 0.02317 0.04201 91 4YY 0.01948 0.00325 0.02703 -0.00420 -0.03899 92 4ZZ 0.00000 -0.00690 0.01195 0.03857 0.01028 93 4XY -0.01299 -0.01479 0.00384 -0.02737 0.00392 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.03778 -0.06543 0.02465 0.04004 97 2S 0.00000 0.37685 -0.65272 -0.60853 -0.16455 98 3PX -0.00943 -0.00155 -0.00652 0.00678 0.01516 99 3PY -0.01634 -0.00831 -0.00155 -0.00391 0.01592 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 -0.01209 -0.02094 0.03215 0.01755 102 2S 0.00000 -0.00653 -0.01131 0.01529 -0.01860 103 2PX 0.07784 -0.03593 0.15489 -0.10749 -0.15736 104 2PY -0.13482 0.19638 -0.03593 -0.06206 0.15151 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.38655 0.66952 -0.97269 -0.39983 107 3PX 0.39266 -0.11692 0.45932 -0.78168 -0.77189 108 3PY -0.68010 0.59432 -0.11692 -0.45130 0.70270 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.01948 -0.01967 -0.00141 0.02317 0.04201 111 4YY -0.01948 0.00325 -0.02703 -0.00420 -0.03899 112 4ZZ 0.00000 -0.00690 -0.01195 0.03857 0.01028 113 4XY -0.01299 0.01479 0.00384 0.02737 -0.00392 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.03778 0.06543 0.02465 0.04004 117 2S 0.00000 0.37685 0.65272 -0.60853 -0.16455 118 3PX -0.00943 0.00155 -0.00652 -0.00678 -0.01516 119 3PY 0.01634 -0.00831 0.00155 -0.00391 0.01592 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (E')--V (A2")--V (E')--V (E')--V (E")--V Eigenvalues -- 0.34574 0.42109 0.45501 0.45501 0.47911 1 1 B 1S 0.00000 0.00000 0.00860 0.00000 0.00000 2 2S 0.00000 0.00000 0.77156 0.00000 0.00000 3 2PX 0.24069 0.00000 0.00000 0.17546 0.00000 4 2PY 0.00000 0.00000 -0.52941 0.00000 0.00000 5 2PZ 0.00000 0.67327 0.00000 0.00000 -0.93483 6 3S 0.00000 0.00000 -1.38707 0.00000 0.00000 7 3PX 0.39198 0.00000 0.00000 -0.19740 0.00000 8 3PY 0.00000 0.00000 1.67791 0.00000 0.00000 9 3PZ 0.00000 -0.59879 0.00000 0.00000 1.14268 10 4XX 0.00000 0.00000 0.04273 0.00000 0.00000 11 4YY 0.00000 0.00000 0.09956 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.01797 0.00000 0.00000 13 4XY -0.01240 0.00000 0.00000 -0.03702 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00793 0.00000 0.00000 -0.04871 16 2 H 1S 0.00000 0.00000 0.31148 0.00000 0.00000 17 2S 0.00000 0.00000 0.92884 0.00000 0.00000 18 3PX 0.00631 0.00000 0.00000 0.00405 0.00000 19 3PY 0.00000 0.00000 0.02107 0.00000 0.00000 20 3PZ 0.00000 0.01140 0.00000 0.00000 0.00331 21 3 B 1S -0.08161 0.00000 -0.00430 0.00744 0.00000 22 2S 0.00619 0.00000 -0.38578 0.66819 0.00000 23 2PX 0.33449 0.00000 0.30522 -0.35319 0.00000 24 2PY -0.05416 0.00000 -0.00075 0.30522 0.00000 25 2PZ 0.00000 0.67327 0.00000 0.00000 0.46742 26 3S 2.02103 0.00000 0.69353 -1.20124 0.00000 27 3PX 1.85830 0.00000 -0.81203 1.20908 0.00000 28 3PY -0.84658 0.00000 0.27143 -0.81203 0.00000 29 3PZ 0.00000 -0.59879 0.00000 0.00000 -0.57134 30 4XX 0.01133 0.00000 -0.06672 0.06004 0.00000 31 4YY 0.00440 0.00000 -0.00443 0.06319 0.00000 32 4ZZ 0.03485 0.00000 0.00898 -0.01556 0.00000 33 4XY -0.01933 0.00000 -0.00182 -0.03386 0.00000 34 4XZ 0.00000 -0.00687 0.00000 0.00000 0.01711 35 4YZ 0.00000 0.00396 0.00000 0.00000 -0.01908 36 4 H 1S 0.01353 0.00000 -0.15574 0.26975 0.00000 37 2S 1.00642 0.00000 -0.46442 0.80440 0.00000 38 3PX -0.00359 0.00000 -0.00737 0.01682 0.00000 39 3PY 0.00571 0.00000 0.00830 -0.00737 0.00000 40 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00165 41 5 B 1S 0.08161 0.00000 -0.00430 -0.00744 0.00000 42 2S -0.00619 0.00000 -0.38578 -0.66819 0.00000 43 2PX 0.33449 0.00000 -0.30522 -0.35319 0.00000 44 2PY 0.05416 0.00000 -0.00075 -0.30522 0.00000 45 2PZ 0.00000 0.67327 0.00000 0.00000 0.46742 46 3S -2.02103 0.00000 0.69353 1.20124 0.00000 47 3PX 1.85830 0.00000 0.81203 1.20908 0.00000 48 3PY 0.84658 0.00000 0.27143 0.81203 0.00000 49 3PZ 0.00000 -0.59879 0.00000 0.00000 -0.57134 50 4XX -0.01133 0.00000 -0.06672 -0.06004 0.00000 51 4YY -0.00440 0.00000 -0.00443 -0.06319 0.00000 52 4ZZ -0.03485 0.00000 0.00898 0.01556 0.00000 53 4XY -0.01933 0.00000 0.00182 -0.03386 0.00000 54 4XZ 0.00000 0.00687 0.00000 0.00000 -0.01711 55 4YZ 0.00000 0.00396 0.00000 0.00000 -0.01908 56 6 H 1S -0.01353 0.00000 -0.15574 -0.26975 0.00000 57 2S -1.00642 0.00000 -0.46442 -0.80440 0.00000 58 3PX -0.00359 0.00000 0.00737 0.01682 0.00000 59 3PY -0.00571 0.00000 0.00830 0.00737 0.00000 60 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00165 61 7 N 1S 0.00000 0.00000 0.00493 0.00000 0.00000 62 2S 0.00000 0.00000 -0.09794 0.00000 0.00000 63 2PX 0.24236 0.00000 0.00000 -0.05372 0.00000 64 2PY 0.00000 0.00000 0.09556 0.00000 0.00000 65 2PZ 0.00000 -0.01351 0.00000 0.00000 0.05135 66 3S 0.00000 0.00000 0.34972 0.00000 0.00000 67 3PX 1.14835 0.00000 0.00000 -0.12666 0.00000 68 3PY 0.00000 0.00000 -0.09666 0.00000 0.00000 69 3PZ 0.00000 0.11940 0.00000 0.00000 0.09157 70 4XX 0.00000 0.00000 0.02285 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.03369 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.01392 0.00000 0.00000 73 4XY 0.04902 0.00000 0.00000 0.00064 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.02694 0.00000 0.00000 -0.03148 76 8 H 1S 0.00000 0.00000 -0.07185 0.00000 0.00000 77 2S 0.00000 0.00000 -0.10255 0.00000 0.00000 78 3PX 0.02467 0.00000 0.00000 0.03313 0.00000 79 3PY 0.00000 0.00000 -0.01502 0.00000 0.00000 80 3PZ 0.00000 -0.01311 0.00000 0.00000 -0.01051 81 9 N 1S -0.03040 0.00000 -0.00247 0.00427 0.00000 82 2S 0.03221 0.00000 0.04897 -0.08482 0.00000 83 2PX -0.03019 0.00000 -0.06464 0.05824 0.00000 84 2PY 0.15736 0.00000 -0.01640 -0.06464 0.00000 85 2PZ 0.00000 -0.01351 0.00000 0.00000 -0.02567 86 3S 0.69252 0.00000 -0.17486 0.30287 0.00000 87 3PX -0.18861 0.00000 -0.01299 -0.10416 0.00000 88 3PY 0.77189 0.00000 -0.11916 -0.01299 0.00000 89 3PZ 0.00000 0.11940 0.00000 0.00000 -0.04578 90 4XX 0.00078 0.00000 0.01019 -0.01670 0.00000 91 4YY -0.00601 0.00000 -0.00477 0.00731 0.00000 92 4ZZ -0.01781 0.00000 0.00696 -0.01205 0.00000 93 4XY 0.04224 0.00000 -0.01386 0.02464 0.00000 94 4XZ 0.00000 -0.02333 0.00000 0.00000 0.03435 95 4YZ 0.00000 0.01347 0.00000 0.00000 0.02802 96 10 H 1S -0.06936 0.00000 0.03592 -0.06222 0.00000 97 2S 0.28500 0.00000 0.05127 -0.08881 0.00000 98 3PX -0.00159 0.00000 0.02085 -0.00298 0.00000 99 3PY 0.01516 0.00000 0.02109 0.02085 0.00000 100 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00525 101 11 N 1S 0.03040 0.00000 -0.00247 -0.00427 0.00000 102 2S -0.03221 0.00000 0.04897 0.08482 0.00000 103 2PX -0.03019 0.00000 0.06464 0.05824 0.00000 104 2PY -0.15736 0.00000 -0.01640 0.06464 0.00000 105 2PZ 0.00000 -0.01351 0.00000 0.00000 -0.02567 106 3S -0.69252 0.00000 -0.17486 -0.30287 0.00000 107 3PX -0.18861 0.00000 0.01299 -0.10416 0.00000 108 3PY -0.77189 0.00000 -0.11916 0.01299 0.00000 109 3PZ 0.00000 0.11940 0.00000 0.00000 -0.04578 110 4XX -0.00078 0.00000 0.01019 0.01670 0.00000 111 4YY 0.00601 0.00000 -0.00477 -0.00731 0.00000 112 4ZZ 0.01781 0.00000 0.00696 0.01205 0.00000 113 4XY 0.04224 0.00000 0.01386 0.02464 0.00000 114 4XZ 0.00000 0.02333 0.00000 0.00000 -0.03435 115 4YZ 0.00000 0.01347 0.00000 0.00000 0.02802 116 12 H 1S 0.06936 0.00000 0.03592 0.06222 0.00000 117 2S -0.28500 0.00000 0.05127 0.08881 0.00000 118 3PX -0.00159 0.00000 -0.02085 -0.00298 0.00000 119 3PY -0.01516 0.00000 0.02109 -0.02085 0.00000 120 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00525 41 42 43 44 45 (E")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.47911 0.50093 0.55310 0.55310 0.63694 1 1 B 1S 0.00000 -0.00506 -0.02221 0.00000 0.08314 2 2S 0.00000 -0.50134 0.73562 0.00000 -0.48437 3 2PX 0.00000 0.00000 0.00000 -0.82087 0.00000 4 2PY 0.00000 0.33167 0.24453 0.00000 -0.39769 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.92033 -0.66680 0.00000 0.39617 7 3PX 0.00000 0.00000 0.00000 1.09380 0.00000 8 3PY 0.00000 -0.71574 0.04284 0.00000 0.54337 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.02219 -0.00030 0.00000 0.05224 11 4YY 0.00000 -0.11033 0.03767 0.00000 0.03354 12 4ZZ 0.00000 0.00386 0.02082 0.00000 -0.07309 13 4XY 0.00000 0.00000 0.00000 0.12902 0.00000 14 4XZ -0.00921 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.25295 0.01466 0.00000 0.15057 17 2S 0.00000 -0.28070 0.20512 0.00000 0.01783 18 3PX 0.00000 0.00000 0.00000 -0.01434 0.00000 19 3PY 0.00000 -0.00797 -0.00588 0.00000 0.00180 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 -0.00506 0.01110 -0.01923 0.08314 22 2S 0.00000 -0.50134 -0.36781 0.63706 -0.48437 23 2PX 0.00000 0.28723 -0.46133 -0.02182 -0.34441 24 2PY 0.00000 -0.16583 -0.55452 -0.46133 0.19885 25 2PZ -0.80959 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.92033 0.33340 -0.57747 0.39617 27 3PX 0.00000 -0.61985 0.45508 0.30558 0.47057 28 3PY 0.00000 0.35787 0.83106 0.45508 -0.27168 29 3PZ 0.98959 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.07720 0.06971 0.07278 0.03822 31 4YY 0.00000 -0.01094 -0.08840 -0.04042 0.04757 32 4ZZ 0.00000 0.00386 -0.01041 0.01803 -0.07309 33 4XY 0.00000 0.06626 0.06536 0.01581 0.00935 34 4XZ -0.03883 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.01711 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.25295 -0.00733 0.01269 0.15057 37 2S 0.00000 -0.28070 -0.10256 0.17764 0.01783 38 3PX 0.00000 -0.00690 -0.00366 -0.00799 0.00156 39 3PY 0.00000 0.00399 -0.01222 -0.00366 -0.00090 40 3PZ 0.00286 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 -0.00506 0.01110 0.01923 0.08314 42 2S 0.00000 -0.50134 -0.36781 -0.63706 -0.48437 43 2PX 0.00000 -0.28723 0.46133 -0.02182 0.34441 44 2PY 0.00000 -0.16583 -0.55452 0.46133 0.19885 45 2PZ 0.80959 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.92033 0.33340 0.57747 0.39617 47 3PX 0.00000 0.61985 -0.45508 0.30558 -0.47057 48 3PY 0.00000 0.35787 0.83106 -0.45508 -0.27168 49 3PZ -0.98959 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.07720 0.06971 -0.07278 0.03822 51 4YY 0.00000 -0.01094 -0.08840 0.04042 0.04757 52 4ZZ 0.00000 0.00386 -0.01041 -0.01803 -0.07309 53 4XY 0.00000 -0.06626 -0.06536 0.01581 -0.00935 54 4XZ -0.03883 0.00000 0.00000 0.00000 0.00000 55 4YZ -0.01711 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 -0.25295 -0.00733 -0.01269 0.15057 57 2S 0.00000 -0.28070 -0.10256 -0.17764 0.01783 58 3PX 0.00000 0.00690 0.00366 -0.00799 -0.00156 59 3PY 0.00000 0.00399 -0.01222 0.00366 -0.00090 60 3PZ -0.00286 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 -0.01481 -0.05581 0.00000 -0.03834 62 2S 0.00000 0.06852 0.19350 0.00000 0.27926 63 2PX 0.00000 0.00000 0.00000 -0.00972 0.00000 64 2PY 0.00000 -0.05099 -0.10785 0.00000 -0.31090 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.01312 -0.36282 0.00000 -0.50626 67 3PX 0.00000 0.00000 0.00000 0.14460 0.00000 68 3PY 0.00000 -0.03961 -0.14082 0.00000 0.32855 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.03281 -0.11896 0.00000 -0.02091 71 4YY 0.00000 -0.04471 -0.02841 0.00000 -0.02985 72 4ZZ 0.00000 0.03478 0.09236 0.00000 0.09802 73 4XY 0.00000 0.00000 0.00000 0.01050 0.00000 74 4XZ 0.04785 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 -0.21795 -0.13704 0.00000 -0.19173 77 2S 0.00000 -0.02049 -0.30468 0.00000 0.13957 78 3PX 0.00000 0.00000 0.00000 0.00195 0.00000 79 3PY 0.00000 -0.02125 -0.02419 0.00000 -0.00043 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 -0.01481 0.02791 -0.04833 -0.03834 82 2S 0.00000 0.06852 -0.09675 0.16758 0.27926 83 2PX 0.00000 -0.04416 0.04249 -0.08332 -0.26924 84 2PY 0.00000 0.02550 -0.03425 0.04249 0.15545 85 2PZ 0.04447 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.01312 0.18141 -0.31421 -0.50626 87 3PX 0.00000 -0.03431 0.12359 -0.06947 0.28453 88 3PY 0.00000 0.01981 0.07325 0.12359 -0.16427 89 3PZ 0.07930 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 -0.02533 0.03234 -0.04027 -0.02762 91 4YY 0.00000 0.01343 0.04134 -0.08736 -0.02314 92 4ZZ 0.00000 0.03478 -0.04618 0.07999 0.09802 93 4XY 0.00000 0.03876 0.02718 -0.03659 0.00447 94 4XZ -0.01165 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.03435 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 -0.21795 0.06852 -0.11868 -0.19173 97 2S 0.00000 -0.02049 0.15234 -0.26386 0.13957 98 3PX 0.00000 -0.01840 0.01132 -0.01765 -0.00037 99 3PY 0.00000 0.01062 -0.00458 0.01132 0.00022 100 3PZ -0.00910 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 -0.01481 0.02791 0.04833 -0.03834 102 2S 0.00000 0.06852 -0.09675 -0.16758 0.27926 103 2PX 0.00000 0.04416 -0.04249 -0.08332 0.26924 104 2PY 0.00000 0.02550 -0.03425 -0.04249 0.15545 105 2PZ -0.04447 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.01312 0.18141 0.31421 -0.50626 107 3PX 0.00000 0.03431 -0.12359 -0.06947 -0.28453 108 3PY 0.00000 0.01981 0.07325 -0.12359 -0.16427 109 3PZ -0.07930 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.02533 0.03234 0.04027 -0.02762 111 4YY 0.00000 0.01343 0.04134 0.08736 -0.02314 112 4ZZ 0.00000 0.03478 -0.04618 -0.07999 0.09802 113 4XY 0.00000 -0.03876 -0.02718 -0.03659 -0.00447 114 4XZ -0.01165 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.03435 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.21795 0.06852 0.11868 -0.19173 117 2S 0.00000 -0.02049 0.15234 0.26386 0.13957 118 3PX 0.00000 0.01840 -0.01132 -0.01765 0.00037 119 3PY 0.00000 0.01062 -0.00458 -0.01132 0.00022 120 3PZ 0.00910 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A2')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 0.67031 0.76392 0.76392 0.79022 0.79022 1 1 B 1S 0.00000 -0.02382 0.00000 0.00000 0.00000 2 2S 0.00000 -1.02347 0.00000 0.00000 0.00000 3 2PX 0.71437 0.00000 -0.44614 0.00000 0.00000 4 2PY 0.00000 -0.52787 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06864 6 3S 0.00000 2.54484 0.00000 0.00000 0.00000 7 3PX -0.27412 0.00000 1.01500 0.00000 0.00000 8 3PY 0.00000 4.49905 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.42559 10 4XX 0.00000 0.16254 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.15478 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00259 0.00000 0.00000 0.00000 13 4XY -0.09892 0.00000 0.00674 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03128 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00843 16 2 H 1S 0.00000 -0.09947 0.00000 0.00000 0.00000 17 2S 0.00000 2.52109 0.00000 0.00000 0.00000 18 3PX 0.03212 0.00000 0.00306 0.00000 0.00000 19 3PY 0.00000 0.02322 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01790 21 3 B 1S 0.00000 0.01191 -0.02063 0.00000 0.00000 22 2S 0.00000 0.51173 -0.88635 0.00000 0.00000 23 2PX -0.35718 0.03539 -0.50744 0.00000 0.00000 24 2PY -0.61866 -0.46657 0.03539 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 -0.05944 0.03432 26 3S 0.00000 -1.27242 2.20390 0.00000 0.00000 27 3PX 0.13706 -1.50864 3.62804 0.00000 0.00000 28 3PY 0.23740 1.88601 -1.50864 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.36857 -0.21280 30 4XX 0.07419 0.04210 -0.06281 0.00000 0.00000 31 4YY -0.07419 -0.04598 0.06953 0.00000 0.00000 32 4ZZ 0.00000 -0.00130 0.00225 0.00000 0.00000 33 4XY 0.04946 -0.07641 0.13909 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.00150 -0.01720 35 4YZ 0.00000 0.00000 0.00000 -0.01720 -0.02135 36 4 H 1S 0.00000 0.04973 -0.08614 0.00000 0.00000 37 2S 0.00000 -1.26055 2.18333 0.00000 0.00000 38 3PX -0.01606 -0.00873 0.01818 0.00000 0.00000 39 3PY -0.02782 0.00810 -0.00873 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.01550 -0.00895 41 5 B 1S 0.00000 0.01191 0.02063 0.00000 0.00000 42 2S 0.00000 0.51173 0.88635 0.00000 0.00000 43 2PX -0.35718 -0.03539 -0.50744 0.00000 0.00000 44 2PY 0.61866 -0.46657 -0.03539 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.05944 0.03432 46 3S 0.00000 -1.27242 -2.20390 0.00000 0.00000 47 3PX 0.13706 1.50864 3.62804 0.00000 0.00000 48 3PY -0.23740 1.88601 1.50864 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.36857 -0.21280 50 4XX -0.07419 0.04210 0.06281 0.00000 0.00000 51 4YY 0.07419 -0.04598 -0.06953 0.00000 0.00000 52 4ZZ 0.00000 -0.00130 -0.00225 0.00000 0.00000 53 4XY 0.04946 0.07641 0.13909 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00150 0.01720 55 4YZ 0.00000 0.00000 0.00000 0.01720 -0.02135 56 6 H 1S 0.00000 0.04973 0.08614 0.00000 0.00000 57 2S 0.00000 -1.26055 -2.18333 0.00000 0.00000 58 3PX -0.01606 0.00873 0.01818 0.00000 0.00000 59 3PY 0.02782 0.00810 0.00873 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.01550 -0.00895 61 7 N 1S 0.00000 -0.02501 0.00000 0.00000 0.00000 62 2S 0.00000 0.14103 0.00000 0.00000 0.00000 63 2PX -0.33955 0.00000 -0.33368 0.00000 0.00000 64 2PY 0.00000 0.15810 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.82503 66 3S 0.00000 0.86620 0.00000 0.00000 0.00000 67 3PX -0.22692 0.00000 0.73319 0.00000 0.00000 68 3PY 0.00000 -0.89964 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 1.07550 70 4XX 0.00000 0.01894 0.00000 0.00000 0.00000 71 4YY 0.00000 0.06079 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.02967 0.00000 0.00000 0.00000 73 4XY -0.07972 0.00000 -0.12513 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.01249 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.04038 76 8 H 1S 0.00000 0.01781 0.00000 0.00000 0.00000 77 2S 0.00000 -0.05929 0.00000 0.00000 0.00000 78 3PX -0.04822 0.00000 -0.02757 0.00000 0.00000 79 3PY 0.00000 -0.02970 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 81 9 N 1S 0.00000 0.01250 -0.02166 0.00000 0.00000 82 2S 0.00000 -0.07051 0.12213 0.00000 0.00000 83 2PX 0.16977 -0.21295 0.03515 0.00000 0.00000 84 2PY 0.29405 -0.21074 -0.21295 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.71449 0.41251 86 3S 0.00000 -0.43310 0.75015 0.00000 0.00000 87 3PX 0.11346 0.70703 -0.49143 0.00000 0.00000 88 3PY 0.19652 0.32498 0.70703 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.93141 -0.53775 90 4XX 0.05979 -0.10644 -0.00334 0.00000 0.00000 91 4YY -0.05979 0.06658 0.07239 0.00000 0.00000 92 4ZZ 0.00000 0.01484 -0.02570 0.00000 0.00000 93 4XY 0.03986 -0.04372 -0.04941 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.02716 -0.02289 95 4YZ 0.00000 0.00000 0.00000 -0.02289 0.00073 96 10 H 1S 0.00000 -0.00890 0.01542 0.00000 0.00000 97 2S 0.00000 0.02964 -0.05134 0.00000 0.00000 98 3PX 0.02411 0.00092 -0.02917 0.00000 0.00000 99 3PY 0.04176 -0.02810 0.00092 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.01033 -0.00596 101 11 N 1S 0.00000 0.01250 0.02166 0.00000 0.00000 102 2S 0.00000 -0.07051 -0.12213 0.00000 0.00000 103 2PX 0.16977 0.21295 0.03515 0.00000 0.00000 104 2PY -0.29405 -0.21074 0.21295 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.71449 0.41251 106 3S 0.00000 -0.43310 -0.75015 0.00000 0.00000 107 3PX 0.11346 -0.70703 -0.49143 0.00000 0.00000 108 3PY -0.19652 0.32498 -0.70703 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.93141 -0.53775 110 4XX -0.05979 -0.10644 0.00334 0.00000 0.00000 111 4YY 0.05979 0.06658 -0.07239 0.00000 0.00000 112 4ZZ 0.00000 0.01484 0.02570 0.00000 0.00000 113 4XY 0.03986 0.04372 -0.04941 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.02716 0.02289 115 4YZ 0.00000 0.00000 0.00000 0.02289 0.00073 116 12 H 1S 0.00000 -0.00890 -0.01542 0.00000 0.00000 117 2S 0.00000 0.02964 0.05134 0.00000 0.00000 118 3PX 0.02411 -0.00092 -0.02917 0.00000 0.00000 119 3PY -0.04176 -0.02810 -0.00092 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.01033 -0.00596 51 52 53 54 55 (E')--V (E')--V (A1')--V (A2")--V (A1')--V Eigenvalues -- 0.83800 0.83800 0.87416 0.88027 0.88507 1 1 B 1S 0.04526 0.00000 0.01541 0.00000 0.02363 2 2S -0.33009 0.00000 0.65744 0.00000 0.49778 3 2PX 0.00000 -0.00301 0.00000 0.00000 0.00000 4 2PY 0.27548 0.00000 -0.27035 0.00000 0.08707 5 2PZ 0.00000 0.00000 0.00000 -0.02516 0.00000 6 3S 1.29957 0.00000 -1.64489 0.00000 -0.28999 7 3PX 0.00000 -0.45355 0.00000 0.00000 0.00000 8 3PY -1.12108 0.00000 1.43893 0.00000 1.13175 9 3PZ 0.00000 0.00000 0.00000 -0.54119 0.00000 10 4XX -0.03458 0.00000 0.14002 0.00000 0.07348 11 4YY 0.20313 0.00000 -0.18751 0.00000 -0.06582 12 4ZZ -0.09940 0.00000 0.06538 0.00000 0.01821 13 4XY 0.00000 -0.04118 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 0.06302 0.00000 16 2 H 1S 0.30584 0.00000 -0.27010 0.00000 -0.19423 17 2S -1.40240 0.00000 1.68881 0.00000 1.08245 18 3PX 0.00000 -0.02734 0.00000 0.00000 0.00000 19 3PY -0.04761 0.00000 0.04052 0.00000 0.00386 20 3PZ 0.00000 0.00000 0.00000 -0.04354 0.00000 21 3 B 1S -0.02263 0.03920 0.01541 0.00000 0.02363 22 2S 0.16505 -0.28587 0.65744 0.00000 0.49778 23 2PX -0.12059 0.20586 -0.23413 0.00000 0.07541 24 2PY 0.06661 -0.12059 0.13518 0.00000 -0.04354 25 2PZ 0.00000 0.00000 0.00000 -0.02516 0.00000 26 3S -0.64979 1.12546 -1.64489 0.00000 -0.28999 27 3PX 0.28905 -0.95420 1.24615 0.00000 0.98013 28 3PY -0.62043 0.28905 -0.71946 0.00000 -0.56588 29 3PZ 0.00000 0.00000 0.00000 -0.54119 0.00000 30 4XX -0.09860 0.10901 -0.10563 0.00000 -0.03099 31 4YY 0.01432 0.03696 0.05814 0.00000 0.03866 32 4ZZ 0.04970 -0.08608 0.06538 0.00000 0.01821 33 4XY 0.04160 -0.11323 0.16377 0.00000 0.06965 34 4XZ 0.00000 0.00000 0.00000 0.05458 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.03151 0.00000 36 4 H 1S -0.15292 0.26487 -0.27010 0.00000 -0.19423 37 2S 0.70120 -1.21451 1.68881 0.00000 1.08245 38 3PX 0.00877 -0.04254 0.03509 0.00000 0.00334 39 3PY -0.03241 0.00877 -0.02026 0.00000 -0.00193 40 3PZ 0.00000 0.00000 0.00000 -0.04354 0.00000 41 5 B 1S -0.02263 -0.03920 0.01541 0.00000 0.02363 42 2S 0.16505 0.28587 0.65744 0.00000 0.49778 43 2PX 0.12059 0.20586 0.23413 0.00000 -0.07541 44 2PY 0.06661 0.12059 0.13518 0.00000 -0.04354 45 2PZ 0.00000 0.00000 0.00000 -0.02516 0.00000 46 3S -0.64979 -1.12546 -1.64489 0.00000 -0.28999 47 3PX -0.28905 -0.95420 -1.24615 0.00000 -0.98013 48 3PY -0.62043 -0.28905 -0.71946 0.00000 -0.56588 49 3PZ 0.00000 0.00000 0.00000 -0.54119 0.00000 50 4XX -0.09860 -0.10901 -0.10563 0.00000 -0.03099 51 4YY 0.01432 -0.03696 0.05814 0.00000 0.03866 52 4ZZ 0.04970 0.08608 0.06538 0.00000 0.01821 53 4XY -0.04160 -0.11323 -0.16377 0.00000 -0.06965 54 4XZ 0.00000 0.00000 0.00000 -0.05458 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.03151 0.00000 56 6 H 1S -0.15292 -0.26487 -0.27010 0.00000 -0.19423 57 2S 0.70120 1.21451 1.68881 0.00000 1.08245 58 3PX -0.00877 -0.04254 -0.03509 0.00000 -0.00334 59 3PY -0.03241 -0.00877 -0.02026 0.00000 -0.00193 60 3PZ 0.00000 0.00000 0.00000 -0.04354 0.00000 61 7 N 1S -0.03121 0.00000 0.00435 0.00000 0.02587 62 2S 0.19816 0.00000 0.02772 0.00000 -0.09801 63 2PX 0.00000 -0.18573 0.00000 0.00000 0.00000 64 2PY 0.46058 0.00000 0.13228 0.00000 -0.49044 65 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 66 3S -0.23903 0.00000 -0.44564 0.00000 -0.31228 67 3PX 0.00000 0.26451 0.00000 0.00000 0.00000 68 3PY -0.85241 0.00000 0.26767 0.00000 1.31351 69 3PZ 0.00000 0.00000 0.00000 0.96254 0.00000 70 4XX 0.11178 0.00000 0.05530 0.00000 0.00305 71 4YY -0.21289 0.00000 -0.12762 0.00000 0.02793 72 4ZZ 0.08193 0.00000 0.04907 0.00000 -0.02742 73 4XY 0.00000 -0.01206 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00704 0.00000 76 8 H 1S -0.55531 0.00000 -0.38284 0.00000 0.21182 77 2S 1.45336 0.00000 0.58304 0.00000 -0.84775 78 3PX 0.00000 -0.01456 0.00000 0.00000 0.00000 79 3PY -0.13878 0.00000 -0.04424 0.00000 0.09932 80 3PZ 0.00000 0.00000 0.00000 0.01184 0.00000 81 9 N 1S 0.01560 -0.02703 0.00435 0.00000 0.02587 82 2S -0.09908 0.17161 0.02772 0.00000 -0.09801 83 2PX -0.27986 0.29900 0.11456 0.00000 -0.42473 84 2PY -0.02415 -0.27986 -0.06614 0.00000 0.24522 85 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 86 3S 0.11952 -0.20701 -0.44564 0.00000 -0.31228 87 3PX 0.48364 -0.57318 0.23181 0.00000 1.13754 88 3PY -0.01472 0.48364 -0.13384 0.00000 -0.65676 89 3PZ 0.00000 0.00000 0.00000 0.96254 0.00000 90 4XX 0.05803 -0.11860 -0.08189 0.00000 0.02171 91 4YY -0.00747 0.03104 0.00957 0.00000 0.00927 92 4ZZ -0.04097 0.07096 0.04907 0.00000 -0.02742 93 4XY -0.08639 0.13757 0.09146 0.00000 -0.01244 94 4XZ 0.00000 0.00000 0.00000 -0.00609 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00352 0.00000 96 10 H 1S 0.27765 -0.48091 -0.38284 0.00000 0.21182 97 2S -0.72668 1.25865 0.58304 0.00000 -0.84775 98 3PX 0.05379 -0.10772 -0.03831 0.00000 0.08601 99 3PY -0.04561 0.05379 0.02212 0.00000 -0.04966 100 3PZ 0.00000 0.00000 0.00000 0.01184 0.00000 101 11 N 1S 0.01560 0.02703 0.00435 0.00000 0.02587 102 2S -0.09908 -0.17161 0.02772 0.00000 -0.09801 103 2PX 0.27986 0.29900 -0.11456 0.00000 0.42473 104 2PY -0.02415 0.27986 -0.06614 0.00000 0.24522 105 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 106 3S 0.11952 0.20701 -0.44564 0.00000 -0.31228 107 3PX -0.48364 -0.57318 -0.23181 0.00000 -1.13754 108 3PY -0.01472 -0.48364 -0.13384 0.00000 -0.65676 109 3PZ 0.00000 0.00000 0.00000 0.96254 0.00000 110 4XX 0.05803 0.11860 -0.08189 0.00000 0.02171 111 4YY -0.00747 -0.03104 0.00957 0.00000 0.00927 112 4ZZ -0.04097 -0.07096 0.04907 0.00000 -0.02742 113 4XY 0.08639 0.13757 -0.09146 0.00000 0.01244 114 4XZ 0.00000 0.00000 0.00000 0.00609 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00352 0.00000 116 12 H 1S 0.27765 0.48091 -0.38284 0.00000 0.21182 117 2S -0.72668 -1.25865 0.58304 0.00000 -0.84775 118 3PX -0.05379 -0.10772 0.03831 0.00000 -0.08601 119 3PY -0.04561 -0.05379 0.02212 0.00000 -0.04966 120 3PZ 0.00000 0.00000 0.00000 0.01184 0.00000 56 57 58 59 60 (E')--V (E')--V (A2')--V (E')--V (E')--V Eigenvalues -- 0.88907 0.88907 1.02087 1.07232 1.07232 1 1 B 1S 0.06924 0.00000 0.00000 0.06365 0.00000 2 2S -0.37035 0.00000 0.00000 0.74465 0.00000 3 2PX 0.00000 0.01291 -0.38033 0.00000 0.29396 4 2PY 0.27936 0.00000 0.00000 0.03657 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.61389 0.00000 0.00000 1.39311 0.00000 7 3PX 0.00000 0.87949 -1.62950 0.00000 0.50720 8 3PY -0.77228 0.00000 0.00000 -0.46559 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.09095 0.00000 0.00000 0.27373 0.00000 11 4YY 0.13242 0.00000 0.00000 -0.15225 0.00000 12 4ZZ -0.13555 0.00000 0.00000 -0.03104 0.00000 13 4XY 0.00000 0.12310 -0.24840 0.00000 0.04527 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 H 1S 0.58480 0.00000 0.00000 -0.55837 0.00000 17 2S -1.72311 0.00000 0.00000 -0.12493 0.00000 18 3PX 0.00000 0.00358 -0.00852 0.00000 0.00618 19 3PY -0.05116 0.00000 0.00000 0.03521 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.03462 0.05996 0.00000 -0.03182 0.05512 22 2S 0.18518 -0.32073 0.00000 -0.37233 0.64489 23 2PX -0.11538 0.21275 0.19016 0.11145 0.10092 24 2PY 0.07953 -0.11538 0.32937 0.22962 0.11145 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -1.30694 2.26369 0.00000 -0.69655 1.20647 27 3PX 0.71524 -0.35934 0.81475 0.42123 -0.22239 28 3PY 0.46654 0.71524 1.41119 0.26400 0.42123 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.01893 0.15187 0.18630 0.05228 -0.02265 31 4YY -0.13062 0.04158 -0.18630 -0.11302 0.12785 32 4ZZ 0.06778 -0.11739 0.00000 0.01552 -0.02688 33 4XY 0.06367 0.01282 0.12420 -0.08689 0.19578 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.29240 0.50645 0.00000 0.27919 -0.48356 37 2S 0.86156 -1.49226 0.00000 0.06246 -0.10819 38 3PX 0.02370 -0.03748 0.00426 -0.01257 0.02795 39 3PY -0.01011 0.02370 0.00738 0.01344 -0.01257 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.03462 -0.05996 0.00000 -0.03182 -0.05512 42 2S 0.18518 0.32073 0.00000 -0.37233 -0.64489 43 2PX 0.11538 0.21275 0.19016 -0.11145 0.10092 44 2PY 0.07953 0.11538 -0.32937 0.22962 -0.11145 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -1.30694 -2.26369 0.00000 -0.69655 -1.20647 47 3PX -0.71524 -0.35934 0.81475 -0.42123 -0.22239 48 3PY 0.46654 -0.71524 -1.41119 0.26400 -0.42123 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.01893 -0.15187 -0.18630 0.05228 0.02265 51 4YY -0.13062 -0.04158 0.18630 -0.11302 -0.12785 52 4ZZ 0.06778 0.11739 0.00000 0.01552 0.02688 53 4XY -0.06367 0.01282 0.12420 0.08689 0.19578 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.29240 -0.50645 0.00000 0.27919 0.48356 57 2S 0.86156 1.49226 0.00000 0.06246 0.10819 58 3PX -0.02370 -0.03748 0.00426 0.01257 0.02795 59 3PY -0.01011 -0.02370 -0.00738 0.01344 0.01257 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.01512 0.00000 0.00000 0.00006 0.00000 62 2S -0.23353 0.00000 0.00000 -0.34086 0.00000 63 2PX 0.00000 -0.46520 -0.38389 0.00000 -0.45943 64 2PY -0.27618 0.00000 0.00000 0.20346 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.28998 0.00000 0.00000 0.30757 0.00000 67 3PX 0.00000 1.53756 1.97857 0.00000 1.95931 68 3PY 0.59861 0.00000 0.00000 -0.19502 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.05741 0.00000 0.00000 -0.06053 0.00000 71 4YY 0.07053 0.00000 0.00000 -0.07282 0.00000 72 4ZZ -0.06855 0.00000 0.00000 -0.00039 0.00000 73 4XY 0.00000 -0.00212 0.08715 0.00000 0.04337 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.26793 0.00000 0.00000 -0.08086 0.00000 77 2S -0.94903 0.00000 0.00000 0.00108 0.00000 78 3PX 0.00000 0.00317 0.05829 0.00000 0.10878 79 3PY 0.07842 0.00000 0.00000 -0.02732 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.00756 0.01309 0.00000 -0.00003 0.00005 82 2S 0.11676 -0.20224 0.00000 0.17043 -0.29520 83 2PX -0.08185 -0.32344 0.19194 -0.28704 0.03774 84 2PY -0.41795 -0.08185 0.33246 -0.29371 -0.28704 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.14499 0.25113 0.00000 -0.15378 0.26636 87 3PX 0.40658 0.83334 -0.98929 0.93285 0.34356 88 3PY 1.30282 0.40658 -1.71350 1.42073 0.93285 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.02065 0.03259 -0.06536 0.06304 -0.04414 91 4YY 0.01409 -0.02122 0.06536 0.00363 -0.07134 92 4ZZ 0.03428 -0.05937 0.00000 0.00019 -0.00033 93 4XY 0.03107 -0.05593 -0.04357 0.01571 0.01617 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.13396 0.23203 0.00000 0.04043 -0.07003 97 2S 0.47452 -0.82189 0.00000 -0.00054 0.00094 98 3PX -0.03258 0.05961 -0.02915 0.05893 0.00671 99 3PY 0.02198 -0.03258 -0.05048 0.07476 0.05893 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.00756 -0.01309 0.00000 -0.00003 -0.00005 102 2S 0.11676 0.20224 0.00000 0.17043 0.29520 103 2PX 0.08185 -0.32344 0.19194 0.28704 0.03774 104 2PY -0.41795 0.08185 -0.33246 -0.29371 0.28704 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.14499 -0.25113 0.00000 -0.15378 -0.26636 107 3PX -0.40658 0.83334 -0.98929 -0.93285 0.34356 108 3PY 1.30282 -0.40658 1.71350 1.42073 -0.93285 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.02065 -0.03259 0.06536 0.06304 0.04414 111 4YY 0.01409 0.02122 -0.06536 0.00363 0.07134 112 4ZZ 0.03428 0.05937 0.00000 0.00019 0.00033 113 4XY -0.03107 -0.05593 -0.04357 -0.01571 0.01617 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.13396 -0.23203 0.00000 0.04043 0.07003 117 2S 0.47452 0.82189 0.00000 -0.00054 -0.00094 118 3PX 0.03258 0.05961 -0.02915 -0.05893 0.00671 119 3PY 0.02198 0.03258 0.05048 0.07476 -0.05893 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (A1")--V (A1')--V (A2")--V (E")--V (E")--V Eigenvalues -- 1.09349 1.11072 1.12907 1.20958 1.20958 1 1 B 1S 0.00000 0.03120 0.00000 0.00000 0.00000 2 2S 0.00000 0.45675 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.58204 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.01873 -0.18312 0.00000 6 3S 0.00000 0.41499 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.66291 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.19110 0.22109 0.00000 10 4XX 0.00000 0.09133 0.00000 0.00000 0.00000 11 4YY 0.00000 0.04415 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.07163 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.42906 0.00000 0.00000 0.00000 0.20608 15 4YZ 0.00000 0.00000 0.42486 0.64201 0.00000 16 2 H 1S 0.00000 0.54675 0.00000 0.00000 0.00000 17 2S 0.00000 -0.07505 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.06366 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.07768 -0.16539 0.00000 21 3 B 1S 0.00000 0.03120 0.00000 0.00000 0.00000 22 2S 0.00000 0.45675 0.00000 0.00000 0.00000 23 2PX 0.00000 0.50406 0.00000 0.00000 0.00000 24 2PY 0.00000 -0.29102 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 -0.01873 0.09156 -0.15859 26 3S 0.00000 0.41499 0.00000 0.00000 0.00000 27 3PX 0.00000 0.57410 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.33146 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.19110 -0.11055 0.19147 30 4XX 0.00000 0.05595 0.00000 0.00000 0.00000 31 4YY 0.00000 0.07953 0.00000 0.00000 0.00000 32 4ZZ 0.00000 -0.07163 0.00000 0.00000 0.00000 33 4XY 0.00000 0.02359 0.00000 0.00000 0.00000 34 4XZ -0.21453 0.00000 0.36794 -0.18876 0.53303 35 4YZ -0.37158 0.00000 -0.21243 0.31506 -0.18876 36 4 H 1S 0.00000 0.54675 0.00000 0.00000 0.00000 37 2S 0.00000 -0.07505 0.00000 0.00000 0.00000 38 3PX 0.00000 -0.05513 0.00000 0.00000 0.00000 39 3PY 0.00000 0.03183 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 -0.07768 0.08269 -0.14323 41 5 B 1S 0.00000 0.03120 0.00000 0.00000 0.00000 42 2S 0.00000 0.45675 0.00000 0.00000 0.00000 43 2PX 0.00000 -0.50406 0.00000 0.00000 0.00000 44 2PY 0.00000 -0.29102 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 -0.01873 0.09156 0.15859 46 3S 0.00000 0.41499 0.00000 0.00000 0.00000 47 3PX 0.00000 -0.57410 0.00000 0.00000 0.00000 48 3PY 0.00000 -0.33146 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.19110 -0.11055 -0.19147 50 4XX 0.00000 0.05595 0.00000 0.00000 0.00000 51 4YY 0.00000 0.07953 0.00000 0.00000 0.00000 52 4ZZ 0.00000 -0.07163 0.00000 0.00000 0.00000 53 4XY 0.00000 -0.02359 0.00000 0.00000 0.00000 54 4XZ -0.21453 0.00000 -0.36794 0.18876 0.53303 55 4YZ 0.37158 0.00000 -0.21243 0.31506 0.18876 56 6 H 1S 0.00000 0.54675 0.00000 0.00000 0.00000 57 2S 0.00000 -0.07505 0.00000 0.00000 0.00000 58 3PX 0.00000 0.05513 0.00000 0.00000 0.00000 59 3PY 0.00000 0.03183 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 -0.07768 0.08269 0.14323 61 7 N 1S 0.00000 0.03121 0.00000 0.00000 0.00000 62 2S 0.00000 0.01853 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.03276 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.07495 0.01232 0.00000 66 3S 0.00000 -0.96177 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 1.06777 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.31910 0.00871 0.00000 70 4XX 0.00000 0.07833 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.09098 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.03997 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.22654 0.00000 0.00000 0.00000 -0.17542 75 4YZ 0.00000 0.00000 -0.23017 0.13871 0.00000 76 8 H 1S 0.00000 -0.32794 0.00000 0.00000 0.00000 77 2S 0.00000 -0.09477 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00687 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 -0.09805 0.03743 0.00000 81 9 N 1S 0.00000 0.03121 0.00000 0.00000 0.00000 82 2S 0.00000 0.01853 0.00000 0.00000 0.00000 83 2PX 0.00000 -0.02837 0.00000 0.00000 0.00000 84 2PY 0.00000 0.01638 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.07495 -0.00616 0.01067 86 3S 0.00000 -0.96177 0.00000 0.00000 0.00000 87 3PX 0.00000 0.92472 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.53389 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 -0.31910 -0.00435 0.00754 90 4XX 0.00000 -0.04865 0.00000 0.00000 0.00000 91 4YY 0.00000 0.03600 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.03997 0.00000 0.00000 0.00000 93 4XY 0.00000 0.08466 0.00000 0.00000 0.00000 94 4XZ -0.11327 0.00000 -0.19933 -0.13602 0.06017 95 4YZ -0.19619 0.00000 0.11509 -0.09689 -0.13602 96 10 H 1S 0.00000 -0.32794 0.00000 0.00000 0.00000 97 2S 0.00000 -0.09477 0.00000 0.00000 0.00000 98 3PX 0.00000 -0.00595 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00344 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 -0.09805 -0.01872 0.03242 101 11 N 1S 0.00000 0.03121 0.00000 0.00000 0.00000 102 2S 0.00000 0.01853 0.00000 0.00000 0.00000 103 2PX 0.00000 0.02837 0.00000 0.00000 0.00000 104 2PY 0.00000 0.01638 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.07495 -0.00616 -0.01067 106 3S 0.00000 -0.96177 0.00000 0.00000 0.00000 107 3PX 0.00000 -0.92472 0.00000 0.00000 0.00000 108 3PY 0.00000 -0.53389 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 -0.31910 -0.00435 -0.00754 110 4XX 0.00000 -0.04865 0.00000 0.00000 0.00000 111 4YY 0.00000 0.03600 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.03997 0.00000 0.00000 0.00000 113 4XY 0.00000 -0.08466 0.00000 0.00000 0.00000 114 4XZ -0.11327 0.00000 0.19933 0.13602 0.06017 115 4YZ 0.19619 0.00000 0.11509 -0.09689 0.13602 116 12 H 1S 0.00000 -0.32794 0.00000 0.00000 0.00000 117 2S 0.00000 -0.09477 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00595 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00344 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 -0.09805 -0.01872 -0.03242 66 67 68 69 70 (E')--V (E')--V (E")--V (E")--V (A1')--V Eigenvalues -- 1.24718 1.24718 1.30866 1.30866 1.31038 1 1 B 1S 0.00000 -0.03124 0.00000 0.00000 -0.01645 2 2S 0.00000 -0.48517 0.00000 0.00000 -0.25707 3 2PX -0.22848 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21512 0.00000 0.00000 -0.15599 5 2PZ 0.00000 0.00000 -0.01107 0.00000 0.00000 6 3S 0.00000 0.56260 0.00000 0.00000 -1.41002 7 3PX -1.22453 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.57541 0.00000 0.00000 -0.77188 9 3PZ 0.00000 0.00000 -0.14986 0.00000 0.00000 10 4XX 0.00000 -0.04614 0.00000 0.00000 -0.15803 11 4YY 0.00000 -0.04195 0.00000 0.00000 0.12266 12 4ZZ 0.00000 0.10892 0.00000 0.00000 0.06507 13 4XY -0.08406 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.57070 0.00000 15 4YZ 0.00000 0.00000 -0.14333 0.00000 0.00000 16 2 H 1S 0.00000 -0.07409 0.00000 0.00000 -0.01640 17 2S 0.00000 0.29042 0.00000 0.00000 -0.14100 18 3PX -0.07960 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.01217 0.00000 0.00000 0.00178 20 3PZ 0.00000 0.00000 0.01033 0.00000 0.00000 21 3 B 1S -0.02705 0.01562 0.00000 0.00000 -0.01645 22 2S -0.42017 0.24259 0.00000 0.00000 -0.25707 23 2PX -0.21846 -0.00579 0.00000 0.00000 -0.13509 24 2PY -0.00579 -0.22514 0.00000 0.00000 0.07800 25 2PZ 0.00000 0.00000 0.00554 -0.00959 0.00000 26 3S 0.48722 -0.28130 0.00000 0.00000 -1.41002 27 3PX 0.12542 -0.77940 0.00000 0.00000 -0.66846 28 3PY -0.77940 -0.77455 0.00000 0.00000 0.38594 29 3PZ 0.00000 0.00000 0.07493 -0.12978 0.00000 30 4XX -0.06876 -0.03310 0.00000 0.00000 0.05249 31 4YY -0.00753 0.07714 0.00000 0.00000 -0.08785 32 4ZZ 0.09433 -0.05446 0.00000 0.00000 0.06507 33 4XY -0.02283 -0.03535 0.00000 0.00000 -0.14034 34 4XZ 0.00000 0.00000 0.30918 0.03518 0.00000 35 4YZ 0.00000 0.00000 0.39219 0.30918 0.00000 36 4 H 1S -0.06417 0.03705 0.00000 0.00000 -0.01640 37 2S 0.25151 -0.14521 0.00000 0.00000 -0.14100 38 3PX -0.01077 -0.03974 0.00000 0.00000 0.00154 39 3PY -0.03974 -0.05665 0.00000 0.00000 -0.00089 40 3PZ 0.00000 0.00000 -0.00516 0.00894 0.00000 41 5 B 1S 0.02705 0.01562 0.00000 0.00000 -0.01645 42 2S 0.42017 0.24259 0.00000 0.00000 -0.25707 43 2PX -0.21846 0.00579 0.00000 0.00000 0.13509 44 2PY 0.00579 -0.22514 0.00000 0.00000 0.07800 45 2PZ 0.00000 0.00000 0.00554 0.00959 0.00000 46 3S -0.48722 -0.28130 0.00000 0.00000 -1.41002 47 3PX 0.12542 0.77940 0.00000 0.00000 0.66846 48 3PY 0.77940 -0.77455 0.00000 0.00000 0.38594 49 3PZ 0.00000 0.00000 0.07493 0.12978 0.00000 50 4XX 0.06876 -0.03310 0.00000 0.00000 0.05249 51 4YY 0.00753 0.07714 0.00000 0.00000 -0.08785 52 4ZZ -0.09433 -0.05446 0.00000 0.00000 0.06507 53 4XY -0.02283 0.03535 0.00000 0.00000 0.14034 54 4XZ 0.00000 0.00000 -0.30918 0.03518 0.00000 55 4YZ 0.00000 0.00000 0.39219 -0.30918 0.00000 56 6 H 1S 0.06417 0.03705 0.00000 0.00000 -0.01640 57 2S -0.25151 -0.14521 0.00000 0.00000 -0.14100 58 3PX -0.01077 0.03974 0.00000 0.00000 -0.00154 59 3PY 0.03974 -0.05665 0.00000 0.00000 -0.00089 60 3PZ 0.00000 0.00000 -0.00516 -0.00894 0.00000 61 7 N 1S 0.00000 -0.06907 0.00000 0.00000 -0.07080 62 2S 0.00000 -0.96317 0.00000 0.00000 -1.03985 63 2PX -0.03537 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.33681 0.00000 0.00000 -0.02303 65 2PZ 0.00000 0.00000 -0.07523 0.00000 0.00000 66 3S 0.00000 3.43181 0.00000 0.00000 3.49535 67 3PX -0.45532 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 1.13246 0.00000 0.00000 -0.32511 69 3PZ 0.00000 0.00000 -0.20381 0.00000 0.00000 70 4XX 0.00000 -0.12721 0.00000 0.00000 -0.24116 71 4YY 0.00000 -0.32979 0.00000 0.00000 -0.15119 72 4ZZ 0.00000 -0.02512 0.00000 0.00000 -0.05765 73 4XY -0.07951 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.19262 0.00000 75 4YZ 0.00000 0.00000 -0.33986 0.00000 0.00000 76 8 H 1S 0.00000 -0.60925 0.00000 0.00000 -0.23845 77 2S 0.00000 -0.47315 0.00000 0.00000 -0.38256 78 3PX -0.03023 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.03891 0.00000 0.00000 0.01034 80 3PZ 0.00000 0.00000 -0.20084 0.00000 0.00000 81 9 N 1S -0.05982 0.03454 0.00000 0.00000 -0.07080 82 2S -0.83413 0.48158 0.00000 0.00000 -1.03985 83 2PX -0.26145 0.13053 0.00000 0.00000 -0.01995 84 2PY 0.13053 -0.11073 0.00000 0.00000 0.01152 85 2PZ 0.00000 0.00000 0.03761 -0.06515 0.00000 86 3S 2.97204 -1.71591 0.00000 0.00000 3.49535 87 3PX 0.73551 -0.68753 0.00000 0.00000 -0.28155 88 3PY -0.68753 -0.05837 0.00000 0.00000 0.16255 89 3PZ 0.00000 0.00000 0.10191 -0.17651 0.00000 90 4XX -0.27157 0.08793 0.00000 0.00000 -0.17368 91 4YY -0.12422 0.14057 0.00000 0.00000 -0.21867 92 4ZZ -0.02176 0.01256 0.00000 0.00000 -0.05765 93 4XY 0.06784 -0.08507 0.00000 0.00000 -0.04498 94 4XZ 0.00000 0.00000 0.06375 -0.30305 0.00000 95 4YZ 0.00000 0.00000 -0.22943 0.06375 0.00000 96 10 H 1S -0.52762 0.30462 0.00000 0.00000 -0.23845 97 2S -0.40976 0.23657 0.00000 0.00000 -0.38256 98 3PX 0.02162 -0.02994 0.00000 0.00000 0.00896 99 3PY -0.02994 -0.01295 0.00000 0.00000 -0.00517 100 3PZ 0.00000 0.00000 0.10042 -0.17394 0.00000 101 11 N 1S 0.05982 0.03454 0.00000 0.00000 -0.07080 102 2S 0.83413 0.48158 0.00000 0.00000 -1.03985 103 2PX -0.26145 -0.13053 0.00000 0.00000 0.01995 104 2PY -0.13053 -0.11073 0.00000 0.00000 0.01152 105 2PZ 0.00000 0.00000 0.03761 0.06515 0.00000 106 3S -2.97204 -1.71591 0.00000 0.00000 3.49535 107 3PX 0.73551 0.68753 0.00000 0.00000 0.28155 108 3PY 0.68753 -0.05837 0.00000 0.00000 0.16255 109 3PZ 0.00000 0.00000 0.10191 0.17651 0.00000 110 4XX 0.27157 0.08793 0.00000 0.00000 -0.17368 111 4YY 0.12422 0.14057 0.00000 0.00000 -0.21867 112 4ZZ 0.02176 0.01256 0.00000 0.00000 -0.05765 113 4XY 0.06784 0.08507 0.00000 0.00000 0.04498 114 4XZ 0.00000 0.00000 -0.06375 -0.30305 0.00000 115 4YZ 0.00000 0.00000 -0.22943 -0.06375 0.00000 116 12 H 1S 0.52762 0.30462 0.00000 0.00000 -0.23845 117 2S 0.40976 0.23657 0.00000 0.00000 -0.38256 118 3PX 0.02162 0.02994 0.00000 0.00000 -0.00896 119 3PY 0.02994 -0.01295 0.00000 0.00000 -0.00517 120 3PZ 0.00000 0.00000 0.10042 0.17394 0.00000 71 72 73 74 75 (E')--V (E')--V (A1')--V (A2')--V (E')--V Eigenvalues -- 1.42177 1.42177 1.49856 1.66293 1.74490 1 1 B 1S -0.00787 0.00000 0.03263 0.00000 -0.04958 2 2S -0.16076 0.00000 0.08774 0.00000 -0.04249 3 2PX 0.00000 -0.23630 0.00000 -0.07013 0.00000 4 2PY 0.31513 0.00000 0.01765 0.00000 0.07775 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.81768 0.00000 -0.41944 0.00000 1.00800 7 3PX 0.00000 -0.36972 0.00000 -0.05518 0.00000 8 3PY 2.15303 0.00000 -0.12186 0.00000 0.52352 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.22558 0.00000 -0.26234 0.00000 0.35144 11 4YY -0.12154 0.00000 -0.22600 0.00000 0.15269 12 4ZZ -0.01980 0.00000 0.57088 0.00000 -0.55990 13 4XY 0.00000 -0.25639 0.00000 0.45658 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 H 1S 0.35598 0.00000 0.21081 0.00000 -0.15274 17 2S 0.70954 0.00000 -0.04310 0.00000 0.17247 18 3PX 0.00000 0.03067 0.00000 -0.20342 0.00000 19 3PY -0.07759 0.00000 -0.01859 0.00000 0.02378 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00393 -0.00681 0.03263 0.00000 0.02479 22 2S 0.08038 -0.13922 0.08774 0.00000 0.02125 23 2PX -0.23878 0.17727 0.01529 0.03506 -0.08799 24 2PY -0.09844 -0.23878 -0.00883 0.06073 -0.07465 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.90884 1.57416 -0.41944 0.00000 -0.50400 27 3PX -1.09238 1.52234 -0.10553 0.02759 -0.39549 28 3PY 0.26097 -1.09238 0.06093 0.04779 -0.16149 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.14915 -0.12625 -0.23509 -0.34243 -0.48680 31 4YY 0.09713 0.21635 -0.25326 0.34243 0.23474 32 4ZZ 0.00990 -0.01715 0.57088 0.00000 0.27995 33 4XY -0.19780 0.08621 -0.01817 -0.22829 -0.30677 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.17799 0.30828 0.21081 0.00000 0.07637 37 2S -0.35477 0.61448 -0.04310 0.00000 -0.08623 38 3PX 0.04688 -0.05052 -0.01610 0.10171 0.10999 39 3PY 0.00361 0.04688 0.00930 0.17617 0.21430 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00393 0.00681 0.03263 0.00000 0.02479 42 2S 0.08038 0.13922 0.08774 0.00000 0.02125 43 2PX 0.23878 0.17727 -0.01529 0.03506 0.08799 44 2PY -0.09844 0.23878 -0.00883 -0.06073 -0.07465 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.90884 -1.57416 -0.41944 0.00000 -0.50400 47 3PX 1.09238 1.52234 0.10553 0.02759 0.39549 48 3PY 0.26097 1.09238 0.06093 -0.04779 -0.16149 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.14915 0.12625 -0.23509 0.34243 -0.48680 51 4YY 0.09713 -0.21635 -0.25326 -0.34243 0.23474 52 4ZZ 0.00990 0.01715 0.57088 0.00000 0.27995 53 4XY 0.19780 0.08621 0.01817 -0.22829 0.30677 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.17799 -0.30828 0.21081 0.00000 0.07637 57 2S -0.35477 -0.61448 -0.04310 0.00000 -0.08623 58 3PX -0.04688 -0.05052 0.01610 0.10171 -0.10999 59 3PY 0.00361 -0.04688 0.00930 -0.17617 0.21430 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.05304 0.00000 -0.00171 0.00000 -0.03442 62 2S -0.91301 0.00000 0.22260 0.00000 0.39820 63 2PX 0.00000 0.25472 0.00000 -0.46385 0.00000 64 2PY 0.39577 0.00000 -0.08363 0.00000 -0.35849 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 2.94102 0.00000 -0.02532 0.00000 0.64481 67 3PX 0.00000 -0.05725 0.00000 0.59538 0.00000 68 3PY -2.10777 0.00000 -0.23389 0.00000 0.03785 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.29991 0.00000 -0.02743 0.00000 0.01112 71 4YY -0.06742 0.00000 -0.05886 0.00000 -0.02543 72 4ZZ 0.03698 0.00000 0.25513 0.00000 0.19446 73 4XY 0.00000 -0.03600 0.00000 -0.11525 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.33030 0.00000 0.09504 0.00000 -0.03890 77 2S 0.50410 0.00000 0.21223 0.00000 0.11341 78 3PX 0.00000 0.02966 0.00000 0.03462 0.00000 79 3PY -0.01181 0.00000 0.00853 0.00000 0.03393 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.02652 -0.04594 -0.00171 0.00000 0.01721 82 2S 0.45650 -0.79069 0.22260 0.00000 -0.19910 83 2PX -0.06107 0.36051 -0.07242 0.23193 0.14585 84 2PY 0.28998 -0.06107 0.04181 0.40171 -0.10588 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -1.47051 2.54700 -0.02532 0.00000 -0.32241 87 3PX 0.88790 -1.59514 -0.20256 -0.29769 0.13439 88 3PY -0.56988 0.88790 0.11695 -0.51562 0.27063 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.03939 -0.12222 -0.05100 0.08643 -0.05100 91 4YY 0.14427 -0.19589 -0.03528 -0.08643 0.05816 92 4ZZ -0.01849 0.03202 0.25513 0.00000 -0.09723 93 4XY 0.04253 -0.10967 0.01572 0.05762 -0.04857 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.16515 0.28605 0.09504 0.00000 0.01945 97 2S -0.25205 0.43657 0.21223 0.00000 -0.05670 98 3PX 0.01795 -0.00144 0.00739 -0.01731 0.01042 99 3PY 0.01929 0.01795 -0.00427 -0.02999 0.05198 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.02652 0.04594 -0.00171 0.00000 0.01721 102 2S 0.45650 0.79069 0.22260 0.00000 -0.19910 103 2PX 0.06107 0.36051 0.07242 0.23193 -0.14585 104 2PY 0.28998 0.06107 0.04181 -0.40171 -0.10588 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -1.47051 -2.54700 -0.02532 0.00000 -0.32241 107 3PX -0.88790 -1.59514 0.20256 -0.29769 -0.13439 108 3PY -0.56988 -0.88790 0.11695 0.51562 0.27063 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.03939 0.12222 -0.05100 -0.08643 -0.05100 111 4YY 0.14427 0.19589 -0.03528 0.08643 0.05816 112 4ZZ -0.01849 -0.03202 0.25513 0.00000 -0.09723 113 4XY -0.04253 -0.10967 -0.01572 0.05762 0.04857 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.16515 -0.28605 0.09504 0.00000 0.01945 117 2S -0.25205 -0.43657 0.21223 0.00000 -0.05670 118 3PX -0.01795 -0.00144 -0.00739 -0.01731 -0.01042 119 3PY 0.01929 -0.01795 -0.00427 0.02999 0.05198 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 (E')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 1.74490 1.80269 1.80269 1.84799 1.84799 1 1 B 1S 0.00000 -0.08934 0.00000 0.00000 0.00000 2 2S 0.00000 -0.63823 0.00000 0.00000 0.00000 3 2PX -0.12545 0.00000 -0.01566 0.00000 0.00000 4 2PY 0.00000 -0.26892 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13901 6 3S 0.00000 1.74400 0.00000 0.00000 0.00000 7 3PX -0.38982 0.00000 0.46046 0.00000 0.00000 8 3PY 0.00000 2.53201 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.29127 10 4XX 0.00000 0.16519 0.00000 0.00000 0.00000 11 4YY 0.00000 0.41872 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.72158 0.00000 0.00000 0.00000 13 4XY -0.59369 0.00000 0.41482 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.49808 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.34360 16 2 H 1S 0.00000 -0.38924 0.00000 0.00000 0.00000 17 2S 0.00000 1.39251 0.00000 0.00000 0.00000 18 3PX 0.27780 0.00000 -0.17722 0.00000 0.00000 19 3PY 0.00000 0.07732 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.18301 21 3 B 1S -0.04294 0.04467 -0.07737 0.00000 0.00000 22 2S -0.03680 0.31912 -0.55272 0.00000 0.00000 23 2PX 0.02695 0.10967 -0.20561 0.00000 0.00000 24 2PY -0.08799 -0.07897 0.10967 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 -0.12038 -0.06950 26 3S 0.87295 -0.87200 1.51035 0.00000 0.00000 27 3PX 0.29518 -0.89700 2.01412 0.00000 0.00000 28 3PY -0.39549 0.97835 -0.89700 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.25225 -0.14564 30 4XX -0.04737 0.09176 0.46329 0.00000 0.00000 31 4YY 0.48396 -0.38372 0.04239 0.00000 0.00000 32 4ZZ -0.48489 0.36079 -0.62491 0.00000 0.00000 33 4XY -0.06236 0.24300 -0.00607 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.13318 -0.36446 35 4YZ 0.00000 0.00000 0.00000 0.36446 -0.28766 36 4 H 1S -0.13227 0.19462 -0.33709 0.00000 0.00000 37 2S 0.14936 -0.69626 1.20595 0.00000 0.00000 38 3PX 0.08729 -0.11022 0.01369 0.00000 0.00000 39 3PY 0.10999 -0.11358 -0.11022 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.15849 0.09151 41 5 B 1S 0.04294 0.04467 0.07737 0.00000 0.00000 42 2S 0.03680 0.31912 0.55272 0.00000 0.00000 43 2PX 0.02695 -0.10967 -0.20561 0.00000 0.00000 44 2PY 0.08799 -0.07897 -0.10967 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.12038 -0.06950 46 3S -0.87295 -0.87200 -1.51035 0.00000 0.00000 47 3PX 0.29518 0.89700 2.01412 0.00000 0.00000 48 3PY 0.39549 0.97835 0.89700 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.25225 -0.14564 50 4XX 0.04737 0.09176 -0.46329 0.00000 0.00000 51 4YY -0.48396 -0.38372 -0.04239 0.00000 0.00000 52 4ZZ 0.48489 0.36079 0.62491 0.00000 0.00000 53 4XY -0.06236 -0.24300 -0.00607 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.13318 0.36446 55 4YZ 0.00000 0.00000 0.00000 -0.36446 -0.28766 56 6 H 1S 0.13227 0.19462 0.33709 0.00000 0.00000 57 2S -0.14936 -0.69626 -1.20595 0.00000 0.00000 58 3PX 0.08729 0.11022 0.01369 0.00000 0.00000 59 3PY -0.10999 -0.11358 0.11022 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.15849 0.09151 61 7 N 1S 0.00000 -0.00056 0.00000 0.00000 0.00000 62 2S 0.00000 -0.34627 0.00000 0.00000 0.00000 63 2PX -0.02167 0.00000 0.33967 0.00000 0.00000 64 2PY 0.00000 0.12726 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02545 66 3S 0.00000 0.99688 0.00000 0.00000 0.00000 67 3PX 0.34822 0.00000 0.04701 0.00000 0.00000 68 3PY 0.00000 -0.60947 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.57495 70 4XX 0.00000 -0.07305 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.16551 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.13013 0.00000 0.00000 0.00000 73 4XY -0.09107 0.00000 0.06145 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.18558 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.51036 76 8 H 1S 0.00000 0.22590 0.00000 0.00000 0.00000 77 2S 0.00000 -0.10886 0.00000 0.00000 0.00000 78 3PX 0.05800 0.00000 0.03143 0.00000 0.00000 79 3PY 0.00000 0.00212 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.32241 81 9 N 1S -0.02981 0.00028 -0.00049 0.00000 0.00000 82 2S 0.34486 0.17314 -0.29988 0.00000 0.00000 83 2PX -0.27428 0.09197 0.18036 0.00000 0.00000 84 2PY 0.14585 0.28657 0.09197 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.02204 0.01273 86 3S 0.55842 -0.49844 0.86332 0.00000 0.00000 87 3PX 0.11544 0.28426 -0.44535 0.00000 0.00000 88 3PY 0.13439 -0.11711 0.28426 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.49792 -0.28748 90 4XX -0.04826 0.11111 -0.10027 0.00000 0.00000 91 4YY 0.03587 0.00817 -0.10632 0.00000 0.00000 92 4ZZ 0.16841 -0.06506 0.11269 0.00000 0.00000 93 4XY -0.00694 0.00349 0.05540 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.33637 0.30135 95 4YZ 0.00000 0.00000 0.00000 -0.30135 0.01160 96 10 H 1S -0.03369 -0.11295 0.19564 0.00000 0.00000 97 2S 0.09821 0.05443 -0.09427 0.00000 0.00000 98 3PX 0.03995 0.01269 0.00945 0.00000 0.00000 99 3PY 0.01042 0.02411 0.01269 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.27921 0.16120 101 11 N 1S 0.02981 0.00028 0.00049 0.00000 0.00000 102 2S -0.34486 0.17314 0.29988 0.00000 0.00000 103 2PX -0.27428 -0.09197 0.18036 0.00000 0.00000 104 2PY -0.14585 0.28657 -0.09197 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.02204 0.01273 106 3S -0.55842 -0.49844 -0.86332 0.00000 0.00000 107 3PX 0.11544 -0.28426 -0.44535 0.00000 0.00000 108 3PY -0.13439 -0.11711 -0.28426 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.49792 -0.28748 110 4XX 0.04826 0.11111 0.10027 0.00000 0.00000 111 4YY -0.03587 0.00817 0.10632 0.00000 0.00000 112 4ZZ -0.16841 -0.06506 -0.11269 0.00000 0.00000 113 4XY -0.00694 -0.00349 0.05540 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.33637 -0.30135 115 4YZ 0.00000 0.00000 0.00000 0.30135 0.01160 116 12 H 1S 0.03369 -0.11295 -0.19564 0.00000 0.00000 117 2S -0.09821 0.05443 0.09427 0.00000 0.00000 118 3PX 0.03995 -0.01269 0.00945 0.00000 0.00000 119 3PY -0.01042 0.02411 -0.01269 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.27921 0.16120 81 82 83 84 85 (A2")--V (E')--V (E')--V (A1')--V (E")--V Eigenvalues -- 1.91407 1.93288 1.93288 1.98913 2.14887 1 1 B 1S 0.00000 0.00000 -0.02622 0.02990 0.00000 2 2S 0.00000 0.00000 -0.04808 0.88998 0.00000 3 2PX 0.00000 0.32220 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.05745 0.31295 0.00000 5 2PZ -0.17268 0.00000 0.00000 0.00000 0.21002 6 3S 0.00000 0.00000 -0.08768 0.11303 0.00000 7 3PX 0.00000 -0.03113 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.20561 1.20917 0.00000 9 3PZ -0.32642 0.00000 0.00000 0.00000 0.04462 10 4XX 0.00000 0.00000 0.72805 -0.42733 0.00000 11 4YY 0.00000 0.00000 -0.52832 0.35664 0.00000 12 4ZZ 0.00000 0.00000 -0.21531 -0.08909 0.00000 13 4XY 0.00000 0.24327 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.32235 0.00000 0.00000 0.00000 0.14761 16 2 H 1S 0.00000 0.00000 0.38557 -0.28814 0.00000 17 2S 0.00000 0.00000 -0.97516 0.93519 0.00000 18 3PX 0.00000 -0.14314 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.10571 0.10973 0.00000 20 3PZ 0.21266 0.00000 0.00000 0.00000 -0.12376 21 3 B 1S 0.00000 -0.02271 0.01311 0.02990 0.00000 22 2S 0.00000 -0.04164 0.02404 0.88998 0.00000 23 2PX 0.00000 0.12364 0.11464 0.27102 0.00000 24 2PY 0.00000 0.11464 0.25601 -0.15648 0.00000 25 2PZ -0.17268 0.00000 0.00000 0.00000 -0.10501 26 3S 0.00000 -0.07593 0.04384 0.11303 0.00000 27 3PX 0.00000 -0.91199 0.50857 1.04717 0.00000 28 3PY 0.00000 0.50857 -0.32475 -0.60459 0.00000 29 3PZ -0.32642 0.00000 0.00000 0.00000 -0.02231 30 4XX 0.00000 -0.09430 0.26513 0.16065 0.00000 31 4YY 0.00000 0.26727 -0.36499 -0.23134 0.00000 32 4ZZ 0.00000 -0.18647 0.10766 -0.08909 0.00000 33 4XY 0.00000 0.60485 -0.20875 -0.39199 0.00000 34 4XZ -0.27916 0.00000 0.00000 0.00000 0.17052 35 4YZ 0.16117 0.00000 0.00000 0.00000 0.44295 36 4 H 1S 0.00000 0.33391 -0.19278 -0.28814 0.00000 37 2S 0.00000 -0.84452 0.48758 0.93519 0.00000 38 3PX 0.00000 -0.11507 -0.01621 0.09503 0.00000 39 3PY 0.00000 -0.01621 -0.13378 -0.05487 0.00000 40 3PZ 0.21266 0.00000 0.00000 0.00000 0.06188 41 5 B 1S 0.00000 0.02271 0.01311 0.02990 0.00000 42 2S 0.00000 0.04164 0.02404 0.88998 0.00000 43 2PX 0.00000 0.12364 -0.11464 -0.27102 0.00000 44 2PY 0.00000 -0.11464 0.25601 -0.15648 0.00000 45 2PZ -0.17268 0.00000 0.00000 0.00000 -0.10501 46 3S 0.00000 0.07593 0.04384 0.11303 0.00000 47 3PX 0.00000 -0.91199 -0.50857 -1.04717 0.00000 48 3PY 0.00000 -0.50857 -0.32475 -0.60459 0.00000 49 3PZ -0.32642 0.00000 0.00000 0.00000 -0.02231 50 4XX 0.00000 0.09430 0.26513 0.16065 0.00000 51 4YY 0.00000 -0.26727 -0.36499 -0.23134 0.00000 52 4ZZ 0.00000 0.18647 0.10766 -0.08909 0.00000 53 4XY 0.00000 0.60485 0.20875 0.39199 0.00000 54 4XZ 0.27916 0.00000 0.00000 0.00000 -0.17052 55 4YZ 0.16117 0.00000 0.00000 0.00000 0.44295 56 6 H 1S 0.00000 -0.33391 -0.19278 -0.28814 0.00000 57 2S 0.00000 0.84452 0.48758 0.93519 0.00000 58 3PX 0.00000 -0.11507 0.01621 -0.09503 0.00000 59 3PY 0.00000 0.01621 -0.13378 -0.05487 0.00000 60 3PZ 0.21266 0.00000 0.00000 0.00000 0.06188 61 7 N 1S 0.00000 0.00000 0.00278 0.01373 0.00000 62 2S 0.00000 0.00000 0.27264 0.46619 0.00000 63 2PX 0.00000 0.35640 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.21797 -0.16792 0.00000 65 2PZ -0.07362 0.00000 0.00000 0.00000 -0.04486 66 3S 0.00000 0.00000 -0.60955 -1.46760 0.00000 67 3PX 0.00000 0.13037 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 1.54764 1.50311 0.00000 69 3PZ 0.55947 0.00000 0.00000 0.00000 -0.11649 70 4XX 0.00000 0.00000 -0.03573 -0.11642 0.00000 71 4YY 0.00000 0.00000 0.20242 0.15486 0.00000 72 4ZZ 0.00000 0.00000 -0.14285 0.01034 0.00000 73 4XY 0.00000 -0.03099 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.35208 0.00000 0.00000 0.00000 0.12105 76 8 H 1S 0.00000 0.00000 -0.59201 -0.44684 0.00000 77 2S 0.00000 0.00000 -0.35354 -0.20904 0.00000 78 3PX 0.00000 0.15919 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 -0.08962 -0.09287 0.00000 80 3PZ -0.28549 0.00000 0.00000 0.00000 -0.01455 81 9 N 1S 0.00000 0.00240 -0.00139 0.01373 0.00000 82 2S 0.00000 0.23612 -0.13632 0.46619 0.00000 83 2PX 0.00000 -0.07437 0.24871 -0.14542 0.00000 84 2PY 0.00000 0.24871 0.21281 0.08396 0.00000 85 2PZ -0.07362 0.00000 0.00000 0.00000 0.02243 86 3S 0.00000 -0.52789 0.30478 -1.46760 0.00000 87 3PX 0.00000 1.19332 -0.61369 1.30173 0.00000 88 3PY 0.00000 -0.61369 0.48469 -0.75156 0.00000 89 3PZ 0.55947 0.00000 0.00000 0.00000 0.05824 90 4XX 0.00000 0.11212 -0.09157 0.08704 0.00000 91 4YY 0.00000 0.03224 0.00822 -0.04860 0.00000 92 4ZZ 0.00000 -0.12371 0.07143 0.01034 0.00000 93 4XY 0.00000 -0.11087 0.04612 -0.13564 0.00000 94 4XZ -0.30491 0.00000 0.00000 0.00000 0.30662 95 4YZ 0.17604 0.00000 0.00000 0.00000 0.65213 96 10 H 1S 0.00000 -0.51270 0.29600 -0.44684 0.00000 97 2S 0.00000 -0.30617 0.17677 -0.20904 0.00000 98 3PX 0.00000 -0.02742 0.10774 -0.08043 0.00000 99 3PY 0.00000 0.10774 0.09699 0.04644 0.00000 100 3PZ -0.28549 0.00000 0.00000 0.00000 0.00728 101 11 N 1S 0.00000 -0.00240 -0.00139 0.01373 0.00000 102 2S 0.00000 -0.23612 -0.13632 0.46619 0.00000 103 2PX 0.00000 -0.07437 -0.24871 0.14542 0.00000 104 2PY 0.00000 -0.24871 0.21281 0.08396 0.00000 105 2PZ -0.07362 0.00000 0.00000 0.00000 0.02243 106 3S 0.00000 0.52789 0.30478 -1.46760 0.00000 107 3PX 0.00000 1.19332 0.61369 -1.30173 0.00000 108 3PY 0.00000 0.61369 0.48469 -0.75156 0.00000 109 3PZ 0.55947 0.00000 0.00000 0.00000 0.05824 110 4XX 0.00000 -0.11212 -0.09157 0.08704 0.00000 111 4YY 0.00000 -0.03224 0.00822 -0.04860 0.00000 112 4ZZ 0.00000 0.12371 0.07143 0.01034 0.00000 113 4XY 0.00000 -0.11087 -0.04612 0.13564 0.00000 114 4XZ 0.30491 0.00000 0.00000 0.00000 -0.30662 115 4YZ 0.17604 0.00000 0.00000 0.00000 0.65213 116 12 H 1S 0.00000 0.51270 0.29600 -0.44684 0.00000 117 2S 0.00000 0.30617 0.17677 -0.20904 0.00000 118 3PX 0.00000 -0.02742 -0.10774 0.08043 0.00000 119 3PY 0.00000 -0.10774 0.09699 0.04644 0.00000 120 3PZ -0.28549 0.00000 0.00000 0.00000 0.00728 86 87 88 89 90 (E")--V (A2')--V (A2")--V (E')--V (E')--V Eigenvalues -- 2.14887 2.29928 2.32511 2.33079 2.33079 1 1 B 1S 0.00000 0.00000 0.00000 -0.04175 0.00000 2 2S 0.00000 0.00000 0.00000 0.31858 0.00000 3 2PX 0.00000 -0.76545 0.00000 0.00000 0.02156 4 2PY 0.00000 0.00000 0.00000 0.19755 0.00000 5 2PZ 0.00000 0.00000 -0.03427 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.87244 0.00000 7 3PX 0.00000 -0.87393 0.00000 0.00000 -0.48893 8 3PY 0.00000 0.00000 0.00000 0.56427 0.00000 9 3PZ 0.00000 0.00000 0.00215 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.20146 0.00000 11 4YY 0.00000 0.00000 0.00000 0.09435 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.32817 0.00000 13 4XY 0.00000 -0.25630 0.00000 0.00000 -0.09396 14 4XZ 0.54140 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.26605 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 -0.15799 0.00000 17 2S 0.00000 0.00000 0.00000 0.34333 0.00000 18 3PX 0.00000 0.07018 0.00000 0.00000 0.10987 19 3PY 0.00000 0.00000 0.00000 0.19244 0.00000 20 3PZ 0.00000 0.00000 0.51122 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00000 0.02087 -0.03615 22 2S 0.00000 0.00000 0.00000 -0.15929 0.27590 23 2PX 0.00000 0.38272 0.00000 -0.07621 0.15355 24 2PY 0.00000 0.66290 0.00000 0.06556 -0.07621 25 2PZ 0.18188 0.00000 -0.03427 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 -0.43622 0.75555 27 3PX 0.00000 0.43696 0.00000 -0.45605 0.30097 28 3PY 0.00000 0.75684 0.00000 -0.22563 -0.45605 29 3PZ 0.03864 0.00000 0.00215 0.00000 0.00000 30 4XX 0.00000 0.19223 0.00000 -0.07123 -0.01757 31 4YY 0.00000 -0.19223 0.00000 0.12479 -0.07519 32 4ZZ 0.00000 0.00000 0.00000 0.16408 -0.28420 33 4XY 0.00000 0.12815 0.00000 0.03327 -0.15158 34 4XZ 0.24606 0.00000 0.23041 0.00000 0.00000 35 4YZ 0.17052 0.00000 -0.13303 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 0.07900 -0.13683 37 2S 0.00000 0.00000 0.00000 -0.17167 0.29734 38 3PX 0.00000 -0.03509 0.00000 -0.03576 0.17180 39 3PY 0.00000 -0.06077 0.00000 0.13051 -0.03576 40 3PZ -0.10718 0.00000 0.51122 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00000 0.02087 0.03615 42 2S 0.00000 0.00000 0.00000 -0.15929 -0.27590 43 2PX 0.00000 0.38272 0.00000 0.07621 0.15355 44 2PY 0.00000 -0.66290 0.00000 0.06556 0.07621 45 2PZ -0.18188 0.00000 -0.03427 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.43622 -0.75555 47 3PX 0.00000 0.43696 0.00000 0.45605 0.30097 48 3PY 0.00000 -0.75684 0.00000 -0.22563 0.45605 49 3PZ -0.03864 0.00000 0.00215 0.00000 0.00000 50 4XX 0.00000 -0.19223 0.00000 -0.07123 0.01757 51 4YY 0.00000 0.19223 0.00000 0.12479 0.07519 52 4ZZ 0.00000 0.00000 0.00000 0.16408 0.28420 53 4XY 0.00000 0.12815 0.00000 -0.03327 -0.15158 54 4XZ 0.24606 0.00000 -0.23041 0.00000 0.00000 55 4YZ -0.17052 0.00000 -0.13303 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.07900 0.13683 57 2S 0.00000 0.00000 0.00000 -0.17167 -0.29734 58 3PX 0.00000 -0.03509 0.00000 0.03576 0.17180 59 3PY 0.00000 0.06077 0.00000 0.13051 0.03576 60 3PZ 0.10718 0.00000 0.51122 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 -0.02606 0.00000 62 2S 0.00000 0.00000 0.00000 -0.55494 0.00000 63 2PX 0.00000 -0.00972 0.00000 0.00000 -0.00934 64 2PY 0.00000 0.00000 0.00000 -0.06649 0.00000 65 2PZ 0.00000 0.00000 -0.03622 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 1.59729 0.00000 67 3PX 0.00000 1.61308 0.00000 0.00000 0.32199 68 3PY 0.00000 0.00000 0.00000 -0.15063 0.00000 69 3PZ 0.00000 0.00000 -0.11280 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.26532 0.00000 71 4YY 0.00000 0.00000 0.00000 0.58110 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.40145 0.00000 73 4XY 0.00000 -0.34423 0.00000 0.00000 -0.00678 74 4XZ 0.82916 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.09007 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 -0.54075 0.00000 77 2S 0.00000 0.00000 0.00000 0.32277 0.00000 78 3PX 0.00000 -0.48766 0.00000 0.00000 -0.37560 79 3PY 0.00000 0.00000 0.00000 -0.26259 0.00000 80 3PZ 0.00000 0.00000 0.31459 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.01303 -0.02257 82 2S 0.00000 0.00000 0.00000 0.27747 -0.48059 83 2PX 0.00000 0.00486 0.00000 0.02475 -0.05220 84 2PY 0.00000 0.00842 0.00000 -0.02363 0.02475 85 2PZ -0.03885 0.00000 -0.03622 0.00000 0.00000 86 3S 0.00000 0.00000 0.00000 -0.79864 1.38329 87 3PX 0.00000 -0.80654 0.00000 0.20465 -0.03248 88 3PY 0.00000 -1.39697 0.00000 0.20383 0.20465 89 3PZ -0.10088 0.00000 -0.11280 0.00000 0.00000 90 4XX 0.00000 0.25818 0.00000 -0.18915 0.31745 91 4YY 0.00000 -0.25818 0.00000 0.03126 -0.04398 92 4ZZ 0.00000 0.00000 0.00000 0.20073 -0.34767 93 4XY 0.00000 0.17212 0.00000 0.20867 -0.36821 94 4XZ 0.29808 0.00000 -0.07800 0.00000 0.00000 95 4YZ 0.30662 0.00000 0.04503 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.27037 -0.46830 97 2S 0.00000 0.00000 0.00000 -0.16138 0.27953 98 3PX 0.00000 0.24383 0.00000 -0.04893 -0.29084 99 3PY 0.00000 0.42232 0.00000 -0.34735 -0.04893 100 3PZ -0.01260 0.00000 0.31459 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.01303 0.02257 102 2S 0.00000 0.00000 0.00000 0.27747 0.48059 103 2PX 0.00000 0.00486 0.00000 -0.02475 -0.05220 104 2PY 0.00000 -0.00842 0.00000 -0.02363 -0.02475 105 2PZ 0.03885 0.00000 -0.03622 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 -0.79864 -1.38329 107 3PX 0.00000 -0.80654 0.00000 -0.20465 -0.03248 108 3PY 0.00000 1.39697 0.00000 0.20383 -0.20465 109 3PZ 0.10088 0.00000 -0.11280 0.00000 0.00000 110 4XX 0.00000 -0.25818 0.00000 -0.18915 -0.31745 111 4YY 0.00000 0.25818 0.00000 0.03126 0.04398 112 4ZZ 0.00000 0.00000 0.00000 0.20073 0.34767 113 4XY 0.00000 0.17212 0.00000 -0.20867 -0.36821 114 4XZ 0.29808 0.00000 0.07800 0.00000 0.00000 115 4YZ -0.30662 0.00000 0.04503 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.27037 0.46830 117 2S 0.00000 0.00000 0.00000 -0.16138 -0.27953 118 3PX 0.00000 0.24383 0.00000 0.04893 -0.29084 119 3PY 0.00000 -0.42232 0.00000 -0.34735 0.04893 120 3PZ 0.01260 0.00000 0.31459 0.00000 0.00000 91 92 93 94 95 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.34726 2.34726 2.35656 2.37704 2.37704 1 1 B 1S 0.00000 0.00000 0.02464 0.02639 0.00000 2 2S 0.00000 0.00000 -0.43882 0.85274 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.91073 4 2PY 0.00000 0.00000 -0.36959 0.22384 0.00000 5 2PZ 0.00000 -0.04231 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57404 1.17840 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.94790 8 3PY 0.00000 0.00000 -0.12661 -0.24714 0.00000 9 3PZ 0.00000 -0.05818 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.05518 0.28624 0.00000 11 4YY 0.00000 0.00000 -0.07129 -0.16889 0.00000 12 4ZZ 0.00000 0.00000 0.37562 -0.14428 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.49376 14 4XZ 0.01642 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.41760 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.10175 -0.00288 0.00000 17 2S 0.00000 0.00000 -0.09627 -0.39528 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.03451 19 3PY 0.00000 0.00000 -0.20085 -0.09111 0.00000 20 3PZ 0.00000 0.77690 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.02464 -0.01320 0.02286 22 2S 0.00000 0.00000 -0.43882 -0.42637 0.73850 23 2PX 0.00000 0.00000 -0.32008 0.29743 0.39556 24 2PY 0.00000 0.00000 0.18480 0.73901 0.29743 25 2PZ -0.03664 0.02115 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 -0.57404 -0.58920 1.02053 27 3PX 0.00000 0.00000 -0.10965 0.51747 0.05162 28 3PY 0.00000 0.00000 0.06331 0.64914 0.51747 29 3PZ -0.05039 0.02909 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 -0.06727 0.34826 0.13743 31 4YY 0.00000 0.00000 -0.05921 -0.40693 -0.03581 32 4ZZ 0.00000 0.00000 0.37562 0.07214 -0.12495 33 4XY 0.00000 0.00000 0.00805 0.10002 0.32052 34 4XZ 0.31731 -0.17372 0.00000 0.00000 0.00000 35 4YZ -0.17372 0.11672 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.10175 0.00144 -0.00250 37 2S 0.00000 0.00000 -0.09627 0.19764 -0.34232 38 3PX 0.00000 0.00000 -0.17394 0.02451 -0.07696 39 3PY 0.00000 0.00000 0.10043 -0.04866 0.02451 40 3PZ 0.67281 -0.38845 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.02464 -0.01320 -0.02286 42 2S 0.00000 0.00000 -0.43882 -0.42637 -0.73850 43 2PX 0.00000 0.00000 0.32008 -0.29743 0.39556 44 2PY 0.00000 0.00000 0.18480 0.73901 -0.29743 45 2PZ 0.03664 0.02115 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 -0.57404 -0.58920 -1.02053 47 3PX 0.00000 0.00000 0.10965 -0.51747 0.05162 48 3PY 0.00000 0.00000 0.06331 0.64914 -0.51747 49 3PZ 0.05039 0.02909 0.00000 0.00000 0.00000 50 4XX 0.00000 0.00000 -0.06727 0.34826 -0.13743 51 4YY 0.00000 0.00000 -0.05921 -0.40693 0.03581 52 4ZZ 0.00000 0.00000 0.37562 0.07214 0.12495 53 4XY 0.00000 0.00000 -0.00805 -0.10002 0.32052 54 4XZ 0.31731 0.17372 0.00000 0.00000 0.00000 55 4YZ 0.17372 0.11672 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.10175 0.00144 0.00250 57 2S 0.00000 0.00000 -0.09627 0.19764 0.34232 58 3PX 0.00000 0.00000 0.17394 -0.02451 -0.07696 59 3PY 0.00000 0.00000 0.10043 -0.04866 -0.02451 60 3PZ -0.67281 -0.38845 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 -0.05540 0.04029 0.00000 62 2S 0.00000 0.00000 -0.22067 0.31907 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.04394 64 2PY 0.00000 0.00000 -0.18426 0.03714 0.00000 65 2PZ 0.00000 0.04019 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 1.26872 -1.54149 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 2.04064 68 3PY 0.00000 0.00000 -0.16070 0.47577 0.00000 69 3PZ 0.00000 0.07517 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.06603 -0.23178 0.00000 71 4YY 0.00000 0.00000 0.23065 -0.17403 0.00000 72 4ZZ 0.00000 0.00000 -0.57895 0.45175 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.55171 74 4XZ 0.11730 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.11901 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 -0.28159 0.19963 0.00000 77 2S 0.00000 0.00000 0.09301 -0.35013 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 -0.52239 79 3PY 0.00000 0.00000 -0.21046 0.02969 0.00000 80 3PZ 0.00000 -0.31405 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 -0.05540 -0.02015 0.03489 82 2S 0.00000 0.00000 -0.22067 -0.15953 0.27632 83 2PX 0.00000 0.00000 -0.15957 0.00294 0.03884 84 2PY 0.00000 0.00000 0.09213 0.04224 0.00294 85 2PZ 0.03481 -0.02009 0.00000 0.00000 0.00000 86 3S 0.00000 0.00000 1.26872 0.77075 -1.33497 87 3PX 0.00000 0.00000 -0.13917 0.67761 0.86699 88 3PY 0.00000 0.00000 0.08035 1.64942 0.67761 89 3PZ 0.06510 -0.03758 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.18949 -0.26411 -0.37011 91 4YY 0.00000 0.00000 0.10718 0.46702 0.01866 92 4ZZ 0.00000 0.00000 -0.57895 -0.22588 0.39123 93 4XY 0.00000 0.00000 -0.08231 -0.22446 -0.16294 94 4XZ 0.11858 -0.00074 0.00000 0.00000 0.00000 95 4YZ -0.00074 0.11772 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 -0.28159 -0.09982 0.17289 97 2S 0.00000 0.00000 0.09301 0.17506 -0.30322 98 3PX 0.00000 0.00000 -0.18226 -0.23906 -0.10833 99 3PY 0.00000 0.00000 0.10523 -0.38437 -0.23906 100 3PZ -0.27197 0.15702 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 -0.05540 -0.02015 -0.03489 102 2S 0.00000 0.00000 -0.22067 -0.15953 -0.27632 103 2PX 0.00000 0.00000 0.15957 -0.00294 0.03884 104 2PY 0.00000 0.00000 0.09213 0.04224 -0.00294 105 2PZ -0.03481 -0.02009 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 1.26872 0.77075 1.33497 107 3PX 0.00000 0.00000 0.13917 -0.67761 0.86699 108 3PY 0.00000 0.00000 0.08035 1.64942 -0.67761 109 3PZ -0.06510 -0.03758 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.18949 -0.26411 0.37011 111 4YY 0.00000 0.00000 0.10718 0.46702 -0.01866 112 4ZZ 0.00000 0.00000 -0.57895 -0.22588 -0.39123 113 4XY 0.00000 0.00000 0.08231 0.22446 -0.16294 114 4XZ 0.11858 0.00074 0.00000 0.00000 0.00000 115 4YZ 0.00074 0.11772 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 -0.28159 -0.09982 -0.17289 117 2S 0.00000 0.00000 0.09301 0.17506 0.30322 118 3PX 0.00000 0.00000 0.18226 0.23906 -0.10833 119 3PY 0.00000 0.00000 0.10523 -0.38437 0.23906 120 3PZ 0.27197 0.15702 0.00000 0.00000 0.00000 96 97 98 99 100 (A2')--V (A1")--V (E')--V (E')--V (E")--V Eigenvalues -- 2.44111 2.47266 2.49634 2.49634 2.59839 1 1 B 1S 0.00000 0.00000 0.01560 0.00000 0.00000 2 2S 0.00000 0.00000 0.83874 0.00000 0.00000 3 2PX -0.31068 0.00000 0.00000 -0.35762 0.00000 4 2PY 0.00000 0.00000 0.60629 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.03874 6 3S 0.00000 0.00000 1.67682 0.00000 0.00000 7 3PX -0.75432 0.00000 0.00000 0.67184 0.00000 8 3PY 0.00000 0.00000 1.00978 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05964 10 4XX 0.00000 0.00000 0.27560 0.00000 0.00000 11 4YY 0.00000 0.00000 0.11568 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.29578 0.00000 0.00000 13 4XY 0.10283 0.00000 0.00000 -0.50847 0.00000 14 4XZ 0.00000 -0.52341 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.25878 16 2 H 1S 0.00000 0.00000 -0.07761 0.00000 0.00000 17 2S 0.00000 0.00000 0.35867 0.00000 0.00000 18 3PX 0.52409 0.00000 0.00000 -0.56823 0.00000 19 3PY 0.00000 0.00000 0.07525 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.26535 21 3 B 1S 0.00000 0.00000 -0.00780 0.01351 0.00000 22 2S 0.00000 0.00000 -0.41937 0.72637 0.00000 23 2PX 0.15534 0.00000 -0.41738 0.36531 0.00000 24 2PY 0.26906 0.00000 -0.11664 -0.41738 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01937 26 3S 0.00000 0.00000 -0.83841 1.45217 0.00000 27 3PX 0.37716 0.00000 -0.14633 0.92529 0.00000 28 3PY 0.65326 0.00000 0.75632 -0.14633 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 30 4XX -0.07712 0.00000 -0.40809 -0.05587 0.00000 31 4YY 0.07712 0.00000 0.21245 0.39473 0.00000 32 4ZZ 0.00000 0.00000 0.14789 -0.25616 0.00000 33 4XY -0.05141 0.00000 -0.26015 -0.05787 0.00000 34 4XZ 0.00000 0.26170 0.00000 0.00000 -0.11063 35 4YZ 0.00000 0.45328 0.00000 0.00000 0.06716 36 4 H 1S 0.00000 0.00000 0.03880 -0.06721 0.00000 37 2S 0.00000 0.00000 -0.17933 0.31061 0.00000 38 3PX -0.26205 0.00000 -0.27864 -0.08562 0.00000 39 3PY -0.45388 0.00000 -0.40736 -0.27864 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13268 41 5 B 1S 0.00000 0.00000 -0.00780 -0.01351 0.00000 42 2S 0.00000 0.00000 -0.41937 -0.72637 0.00000 43 2PX 0.15534 0.00000 0.41738 0.36531 0.00000 44 2PY -0.26906 0.00000 -0.11664 0.41738 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01937 46 3S 0.00000 0.00000 -0.83841 -1.45217 0.00000 47 3PX 0.37716 0.00000 0.14633 0.92529 0.00000 48 3PY -0.65326 0.00000 0.75632 0.14633 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 50 4XX 0.07712 0.00000 -0.40809 0.05587 0.00000 51 4YY -0.07712 0.00000 0.21245 -0.39473 0.00000 52 4ZZ 0.00000 0.00000 0.14789 0.25616 0.00000 53 4XY -0.05141 0.00000 0.26015 -0.05787 0.00000 54 4XZ 0.00000 0.26170 0.00000 0.00000 0.11063 55 4YZ 0.00000 -0.45328 0.00000 0.00000 0.06716 56 6 H 1S 0.00000 0.00000 0.03880 0.06721 0.00000 57 2S 0.00000 0.00000 -0.17933 -0.31061 0.00000 58 3PX -0.26205 0.00000 0.27864 -0.08562 0.00000 59 3PY 0.45388 0.00000 -0.40736 0.27864 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13268 61 7 N 1S 0.00000 0.00000 -0.05397 0.00000 0.00000 62 2S 0.00000 0.00000 -0.06742 0.00000 0.00000 63 2PX -0.14866 0.00000 0.00000 -0.06009 0.00000 64 2PY 0.00000 0.00000 -0.03804 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02791 66 3S 0.00000 0.00000 1.06273 0.00000 0.00000 67 3PX 0.83433 0.00000 0.00000 1.23396 0.00000 68 3PY 0.00000 0.00000 -1.41198 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16087 70 4XX 0.00000 0.00000 0.44715 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.07656 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.47490 0.00000 0.00000 73 4XY -0.27989 0.00000 0.00000 -0.50077 0.00000 74 4XZ 0.00000 0.63521 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.62632 76 8 H 1S 0.00000 0.00000 0.31763 0.00000 0.00000 77 2S 0.00000 0.00000 0.17238 0.00000 0.00000 78 3PX 0.24141 0.00000 0.00000 0.07291 0.00000 79 3PY 0.00000 0.00000 -0.01465 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.76339 81 9 N 1S 0.00000 0.00000 0.02698 -0.04674 0.00000 82 2S 0.00000 0.00000 0.03371 -0.05839 0.00000 83 2PX 0.07433 0.00000 -0.00955 -0.04355 0.00000 84 2PY 0.12874 0.00000 -0.05458 -0.00955 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01395 86 3S 0.00000 0.00000 -0.53137 0.92035 0.00000 87 3PX -0.41717 0.00000 1.14572 -0.75049 0.00000 88 3PY -0.72255 0.00000 0.57248 1.14572 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.08043 90 4XX 0.20992 0.00000 -0.35244 -0.14070 0.00000 91 4YY -0.20992 0.00000 0.16715 0.46165 0.00000 92 4ZZ 0.00000 0.00000 0.23745 -0.41128 0.00000 93 4XY 0.13995 0.00000 -0.34777 0.10158 0.00000 94 4XZ 0.00000 -0.31761 0.00000 0.00000 0.31697 95 4YZ 0.00000 -0.55011 0.00000 0.00000 -0.07731 96 10 H 1S 0.00000 0.00000 -0.15881 0.27507 0.00000 97 2S 0.00000 0.00000 -0.08619 0.14928 0.00000 98 3PX -0.12070 0.00000 0.03791 0.00724 0.00000 99 3PY -0.20907 0.00000 0.05102 0.03791 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 101 11 N 1S 0.00000 0.00000 0.02698 0.04674 0.00000 102 2S 0.00000 0.00000 0.03371 0.05839 0.00000 103 2PX 0.07433 0.00000 0.00955 -0.04355 0.00000 104 2PY -0.12874 0.00000 -0.05458 0.00955 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01395 106 3S 0.00000 0.00000 -0.53137 -0.92035 0.00000 107 3PX -0.41717 0.00000 -1.14572 -0.75049 0.00000 108 3PY 0.72255 0.00000 0.57248 -1.14572 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.08043 110 4XX -0.20992 0.00000 -0.35244 0.14070 0.00000 111 4YY 0.20992 0.00000 0.16715 -0.46165 0.00000 112 4ZZ 0.00000 0.00000 0.23745 0.41128 0.00000 113 4XY 0.13995 0.00000 0.34777 0.10158 0.00000 114 4XZ 0.00000 -0.31761 0.00000 0.00000 -0.31697 115 4YZ 0.00000 0.55011 0.00000 0.00000 -0.07731 116 12 H 1S 0.00000 0.00000 -0.15881 -0.27507 0.00000 117 2S 0.00000 0.00000 -0.08619 -0.14928 0.00000 118 3PX -0.12070 0.00000 -0.03791 0.00724 0.00000 119 3PY 0.20907 0.00000 0.05102 -0.03791 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 101 102 103 104 105 (E")--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 2.59839 2.71135 2.71135 2.73533 2.90062 1 1 B 1S 0.00000 -0.02894 0.00000 0.00000 0.00000 2 2S 0.00000 0.73221 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.58947 0.00000 -0.33966 4 2PY 0.00000 0.28179 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.04614 0.00000 6 3S 0.00000 1.27314 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.18882 0.00000 0.11265 8 3PY 0.00000 0.69897 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.05855 0.00000 10 4XX 0.00000 0.38219 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.16037 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.37953 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.16478 0.00000 -0.52093 14 4XZ 0.00328 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.28799 0.00000 16 2 H 1S 0.00000 -0.00215 0.00000 0.00000 0.00000 17 2S 0.00000 0.10931 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.48401 0.00000 -0.28686 19 3PY 0.00000 -0.10727 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.24885 0.00000 21 3 B 1S 0.00000 0.01447 -0.02506 0.00000 -0.10807 22 2S 0.00000 -0.36611 0.63411 0.00000 0.72373 23 2PX 0.00000 -0.37727 0.06397 0.00000 -0.41038 24 2PY 0.00000 -0.37166 -0.37727 0.00000 0.04083 25 2PZ 0.03355 0.00000 0.00000 0.04614 0.00000 26 3S 0.00000 -0.63657 1.10257 0.00000 0.62795 27 3PX 0.00000 -0.38442 0.47702 0.00000 0.36336 28 3PY 0.00000 0.03313 -0.38442 0.00000 -0.14475 29 3PZ -0.05165 0.00000 0.00000 -0.05855 0.00000 30 4XX 0.00000 0.11940 0.04038 0.00000 -0.64003 31 4YY 0.00000 -0.23030 0.15172 0.00000 -0.20258 32 4ZZ 0.00000 0.18977 -0.32869 0.00000 -0.45986 33 4XY 0.00000 -0.06429 0.27613 0.00000 -0.08348 34 4XZ 0.19491 0.00000 0.00000 0.24941 0.00000 35 4YZ -0.11063 0.00000 0.00000 -0.14400 0.00000 36 4 H 1S 0.00000 0.00108 -0.00186 0.00000 -0.03087 37 2S 0.00000 -0.05465 0.09466 0.00000 -0.02141 38 3PX 0.00000 0.25603 0.04055 0.00000 -0.28355 39 3PY 0.00000 0.33619 0.25603 0.00000 -0.00191 40 3PZ 0.22980 0.00000 0.00000 0.24885 0.00000 41 5 B 1S 0.00000 0.01447 0.02506 0.00000 0.10807 42 2S 0.00000 -0.36611 -0.63411 0.00000 -0.72373 43 2PX 0.00000 0.37727 0.06397 0.00000 -0.41038 44 2PY 0.00000 -0.37166 0.37727 0.00000 -0.04083 45 2PZ -0.03355 0.00000 0.00000 0.04614 0.00000 46 3S 0.00000 -0.63657 -1.10257 0.00000 -0.62795 47 3PX 0.00000 0.38442 0.47702 0.00000 0.36336 48 3PY 0.00000 0.03313 0.38442 0.00000 0.14475 49 3PZ 0.05165 0.00000 0.00000 -0.05855 0.00000 50 4XX 0.00000 0.11940 -0.04038 0.00000 0.64003 51 4YY 0.00000 -0.23030 -0.15172 0.00000 0.20258 52 4ZZ 0.00000 0.18977 0.32869 0.00000 0.45986 53 4XY 0.00000 0.06429 0.27613 0.00000 -0.08348 54 4XZ 0.19491 0.00000 0.00000 -0.24941 0.00000 55 4YZ 0.11063 0.00000 0.00000 -0.14400 0.00000 56 6 H 1S 0.00000 0.00108 0.00186 0.00000 0.03087 57 2S 0.00000 -0.05465 -0.09466 0.00000 0.02141 58 3PX 0.00000 -0.25603 0.04055 0.00000 -0.28355 59 3PY 0.00000 0.33619 -0.25603 0.00000 0.00191 60 3PZ -0.22980 0.00000 0.00000 0.24885 0.00000 61 7 N 1S 0.00000 -0.05479 0.00000 0.00000 0.00000 62 2S 0.00000 -0.59361 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.18984 0.00000 -0.19738 64 2PY 0.00000 0.16345 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.01521 0.00000 66 3S 0.00000 2.22735 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.53399 0.00000 0.12307 68 3PY 0.00000 -0.65012 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.08819 0.00000 70 4XX 0.00000 0.71395 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.21524 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.54589 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.16419 0.00000 0.78858 74 4XZ 0.10569 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.49901 0.00000 76 8 H 1S 0.00000 -0.03131 0.00000 0.00000 0.00000 77 2S 0.00000 -0.02388 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 -0.15308 0.00000 -0.54544 79 3PY 0.00000 0.18214 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.47898 0.00000 81 9 N 1S 0.00000 0.02739 -0.04745 0.00000 -0.02710 82 2S 0.00000 0.29681 -0.51409 0.00000 0.16343 83 2PX 0.00000 0.01143 0.17004 0.00000 -0.02122 84 2PY 0.00000 0.18324 0.01143 0.00000 -0.10170 85 2PZ -0.02417 0.00000 0.00000 -0.01521 0.00000 86 3S 0.00000 -1.11368 1.92895 0.00000 0.44916 87 3PX 0.00000 0.51274 -0.35410 0.00000 -0.13732 88 3PY 0.00000 0.23796 0.51274 0.00000 0.15034 89 3PZ -0.13931 0.00000 0.00000 0.08819 0.00000 90 4XX 0.00000 -0.11517 -0.04680 0.00000 0.30995 91 4YY 0.00000 -0.13418 0.47869 0.00000 -0.24471 92 4ZZ 0.00000 0.27295 -0.47276 0.00000 -0.11768 93 4XY 0.00000 -0.30339 0.36130 0.00000 0.23391 94 4XZ -0.44331 0.00000 0.00000 0.43216 0.00000 95 4YZ 0.31697 0.00000 0.00000 -0.24951 0.00000 96 10 H 1S 0.00000 0.01566 -0.02712 0.00000 -0.02013 97 2S 0.00000 0.01194 -0.02068 0.00000 -0.06709 98 3PX 0.00000 -0.14515 0.09833 0.00000 0.03085 99 3PY 0.00000 -0.06928 -0.14515 0.00000 -0.33272 100 3PZ 0.66111 0.00000 0.00000 -0.47898 0.00000 101 11 N 1S 0.00000 0.02739 0.04745 0.00000 0.02710 102 2S 0.00000 0.29681 0.51409 0.00000 -0.16343 103 2PX 0.00000 -0.01143 0.17004 0.00000 -0.02122 104 2PY 0.00000 0.18324 -0.01143 0.00000 0.10170 105 2PZ 0.02417 0.00000 0.00000 -0.01521 0.00000 106 3S 0.00000 -1.11368 -1.92895 0.00000 -0.44916 107 3PX 0.00000 -0.51274 -0.35410 0.00000 -0.13732 108 3PY 0.00000 0.23796 -0.51274 0.00000 -0.15034 109 3PZ 0.13931 0.00000 0.00000 0.08819 0.00000 110 4XX 0.00000 -0.11517 0.04680 0.00000 -0.30995 111 4YY 0.00000 -0.13418 -0.47869 0.00000 0.24471 112 4ZZ 0.00000 0.27295 0.47276 0.00000 0.11768 113 4XY 0.00000 0.30339 0.36130 0.00000 0.23391 114 4XZ -0.44331 0.00000 0.00000 -0.43216 0.00000 115 4YZ -0.31697 0.00000 0.00000 -0.24951 0.00000 116 12 H 1S 0.00000 0.01566 0.02712 0.00000 0.02013 117 2S 0.00000 0.01194 0.02068 0.00000 0.06709 118 3PX 0.00000 0.14515 0.09833 0.00000 0.03085 119 3PY 0.00000 -0.06928 0.14515 0.00000 0.33272 120 3PZ -0.66111 0.00000 0.00000 -0.47898 0.00000 106 107 108 109 110 (E')--V (A1')--V (A2')--V (E')--V (E')--V Eigenvalues -- 2.90062 2.90152 3.11316 3.14817 3.14817 1 1 B 1S -0.12478 0.05980 0.00000 0.00329 0.00000 2 2S 0.83570 -1.01678 0.00000 -0.26329 0.00000 3 2PX 0.00000 0.00000 0.37024 0.00000 0.04510 4 2PY -0.43396 -0.05679 0.00000 0.41850 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.72510 -0.64884 0.00000 -0.26961 0.00000 7 3PX 0.00000 0.00000 0.07561 0.00000 0.03128 8 3PY 0.44693 -0.16991 0.00000 0.26166 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.43250 -0.25681 0.00000 0.23892 0.00000 11 4YY -0.54046 0.25531 0.00000 -0.73611 0.00000 12 4ZZ -0.53100 0.51266 0.00000 0.13997 0.00000 13 4XY 0.00000 0.00000 0.64703 0.00000 0.03171 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 H 1S -0.03565 0.03600 0.00000 0.45643 0.00000 17 2S -0.02472 0.20155 0.00000 0.49946 0.00000 18 3PX 0.00000 0.00000 0.28844 0.00000 -0.02015 19 3PY -0.28244 0.32317 0.00000 0.90345 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.06239 0.05980 0.00000 -0.00164 0.00285 22 2S -0.41785 -1.01678 0.00000 0.13164 -0.22802 23 2PX 0.04083 -0.04918 -0.18512 -0.16169 0.32515 24 2PY -0.36323 0.02839 -0.32063 0.13845 -0.16169 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.36255 -0.64884 0.00000 0.13480 -0.23349 27 3PX -0.14475 -0.14715 -0.03781 -0.09976 0.20407 28 3PY 0.19622 0.08495 -0.06548 0.08888 -0.09976 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.08162 0.12728 -0.48527 0.26677 -0.41450 31 4YY 0.56810 -0.12878 0.48527 -0.01818 -0.01608 32 4ZZ 0.26550 0.51266 0.00000 -0.06999 0.12122 33 4XY -0.25256 -0.25606 -0.32351 -0.23003 0.43013 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.01783 0.03600 0.00000 -0.22822 0.39528 37 2S 0.01236 0.20155 0.00000 -0.24973 0.43255 38 3PX -0.00191 0.27987 -0.14422 -0.39993 0.67255 39 3PY -0.28576 -0.16159 -0.24980 0.21075 -0.39993 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.06239 0.05980 0.00000 -0.00164 -0.00285 42 2S -0.41785 -1.01678 0.00000 0.13164 0.22802 43 2PX -0.04083 0.04918 -0.18512 0.16169 0.32515 44 2PY -0.36323 0.02839 0.32063 0.13845 0.16169 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.36255 -0.64884 0.00000 0.13480 0.23349 47 3PX 0.14475 0.14715 -0.03781 0.09976 0.20407 48 3PY 0.19622 0.08495 0.06548 0.08888 0.09976 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.08162 0.12728 0.48527 0.26677 0.41450 51 4YY 0.56810 -0.12878 -0.48527 -0.01818 0.01608 52 4ZZ 0.26550 0.51266 0.00000 -0.06999 -0.12122 53 4XY 0.25256 0.25606 -0.32351 0.23003 0.43013 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.01783 0.03600 0.00000 -0.22822 -0.39528 57 2S 0.01236 0.20155 0.00000 -0.24973 -0.43255 58 3PX 0.00191 -0.27987 -0.14422 0.39993 0.67255 59 3PY -0.28576 -0.16159 0.24980 0.21075 0.39993 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.03129 -0.07300 0.00000 -0.04295 0.00000 62 2S 0.18871 -0.07029 0.00000 0.33356 0.00000 63 2PX 0.00000 0.00000 -0.29626 0.00000 0.07800 64 2PY 0.03750 0.05414 0.00000 0.31962 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.51865 1.56057 0.00000 0.30920 0.00000 67 3PX 0.00000 0.00000 -0.15064 0.00000 -0.03800 68 3PY -0.22411 -0.14448 0.00000 0.54092 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.08012 0.47158 0.00000 -0.21951 0.00000 71 4YY -0.00479 -0.24269 0.00000 0.21490 0.00000 72 4ZZ -0.13588 -0.47119 0.00000 -0.16477 0.00000 73 4XY 0.00000 0.00000 0.70056 0.00000 0.15122 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.02325 -0.08289 0.00000 -0.42752 0.00000 77 2S -0.07747 -0.24076 0.00000 -0.45313 0.00000 78 3PX 0.00000 0.00000 -0.37301 0.00000 -0.11434 79 3PY 0.22295 0.25397 0.00000 0.65706 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.01564 -0.07300 0.00000 0.02147 -0.03719 82 2S -0.09436 -0.07029 0.00000 -0.16678 0.28887 83 2PX -0.10170 0.04689 0.14813 -0.10462 0.25922 84 2PY -0.13866 -0.02707 0.25656 0.13841 -0.10462 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.25932 1.56057 0.00000 -0.15460 0.26777 87 3PX 0.15034 -0.12512 0.07532 -0.25068 0.39619 88 3PY 0.03628 0.07224 0.13046 0.10673 -0.25068 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.50398 -0.06412 -0.52542 0.04507 0.14877 91 4YY -0.54164 0.29302 0.52542 -0.04277 -0.15275 92 4ZZ 0.06794 -0.47119 0.00000 0.08238 -0.14269 93 4XY 0.32024 0.35714 -0.35028 0.17408 -0.15030 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.01162 -0.08289 0.00000 0.21376 -0.37024 97 2S 0.03873 -0.24076 0.00000 0.22657 -0.39242 98 3PX -0.33272 0.21994 0.18651 -0.33402 0.46421 99 3PY -0.35335 -0.12698 0.32304 0.07851 -0.33402 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.01564 -0.07300 0.00000 0.02147 0.03719 102 2S -0.09436 -0.07029 0.00000 -0.16678 -0.28887 103 2PX 0.10170 -0.04689 0.14813 0.10462 0.25922 104 2PY -0.13866 -0.02707 -0.25656 0.13841 0.10462 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.25932 1.56057 0.00000 -0.15460 -0.26777 107 3PX -0.15034 0.12512 0.07532 0.25068 0.39619 108 3PY 0.03628 0.07224 -0.13046 0.10673 0.25068 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.50398 -0.06412 0.52542 0.04507 -0.14877 111 4YY -0.54164 0.29302 -0.52542 -0.04277 0.15275 112 4ZZ 0.06794 -0.47119 0.00000 0.08238 0.14269 113 4XY -0.32024 -0.35714 -0.35028 -0.17408 -0.15030 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.01162 -0.08289 0.00000 0.21376 0.37024 117 2S 0.03873 -0.24076 0.00000 0.22657 0.39242 118 3PX 0.33272 -0.21994 0.18651 0.33402 0.46421 119 3PY -0.35335 -0.12698 -0.32304 0.07851 0.33402 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A1')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 3.15234 3.44240 3.44240 3.56561 3.62934 1 1 B 1S -0.01555 0.00000 -0.15238 0.22263 -0.35591 2 2S 0.26840 0.00000 1.09683 -1.46730 2.75655 3 2PX 0.00000 0.28260 0.00000 0.00000 0.00000 4 2PY -0.22869 0.00000 -0.27618 0.38032 0.03231 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.16628 0.00000 -0.07251 -0.10746 -0.65013 7 3PX 0.00000 -0.24563 0.00000 0.00000 0.00000 8 3PY 0.04632 0.00000 -0.35150 0.58398 -0.24119 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.24031 0.00000 -0.99913 1.52345 -1.67027 11 4YY 0.40935 0.00000 -0.01957 0.66026 -1.90355 12 4ZZ -0.12340 0.00000 -0.65044 0.81103 -1.31681 13 4XY 0.00000 0.21885 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 H 1S -0.27663 0.00000 -0.24466 0.08293 0.38102 17 2S -0.15455 0.00000 -0.34504 0.46151 0.01105 18 3PX 0.00000 0.03914 0.00000 0.00000 0.00000 19 3PY -0.53125 0.00000 -0.42289 0.15739 0.39418 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.01555 -0.13196 0.07619 0.22263 0.17796 22 2S 0.26840 0.94988 -0.54841 -1.46730 -1.37827 23 2PX -0.19805 -0.13649 0.24196 0.32936 -0.00996 24 2PY 0.11434 0.24196 0.14290 -0.19016 0.01505 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.16628 -0.06279 0.03625 -0.10746 0.32506 27 3PX 0.04011 -0.32503 0.04584 0.50575 0.08938 28 3PY -0.02316 0.04584 -0.27210 -0.29199 -0.08638 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.24694 -0.14696 0.27437 0.87606 0.97637 31 4YY -0.07789 -0.73526 0.23497 1.30765 0.81055 32 4ZZ -0.12340 -0.56330 0.32522 0.81103 0.65841 33 4XY -0.32483 -0.36945 0.33965 0.43159 -0.02249 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.27664 -0.21189 0.12233 0.08293 -0.19051 37 2S -0.15455 -0.29882 0.17252 0.46151 -0.00553 38 3PX -0.46007 -0.30738 0.20006 0.13630 -0.15650 39 3PY 0.26562 0.20006 -0.07637 -0.07869 0.12312 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.01555 0.13196 0.07619 0.22263 0.17796 42 2S 0.26840 -0.94988 -0.54841 -1.46730 -1.37827 43 2PX 0.19805 -0.13649 -0.24196 -0.32936 0.00996 44 2PY 0.11434 -0.24196 0.14290 -0.19016 0.01505 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.16628 0.06279 0.03625 -0.10746 0.32506 47 3PX -0.04011 -0.32503 -0.04584 -0.50575 -0.08938 48 3PY -0.02316 -0.04584 -0.27210 -0.29199 -0.08638 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.24694 0.14696 0.27437 0.87606 0.97637 51 4YY -0.07789 0.73526 0.23497 1.30765 0.81055 52 4ZZ -0.12340 0.56330 0.32522 0.81103 0.65841 53 4XY 0.32483 -0.36945 -0.33965 -0.43159 0.02249 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.27664 0.21189 0.12233 0.08293 -0.19051 57 2S -0.15455 0.29882 0.17252 0.46151 -0.00553 58 3PX 0.46007 -0.30738 -0.20006 -0.13630 0.15650 59 3PY 0.26562 -0.20006 -0.07637 -0.07869 0.12312 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.06399 0.00000 -0.06560 -0.01437 0.12754 62 2S 0.34738 0.00000 0.18985 0.22107 -0.15474 63 2PX 0.00000 -0.07800 0.00000 0.00000 0.00000 64 2PY 0.26097 0.00000 0.47020 0.23112 -0.12807 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.40925 0.00000 0.62269 -0.65449 -1.39956 67 3PX 0.00000 -0.34108 0.00000 0.00000 0.00000 68 3PY 0.46310 0.00000 0.79138 0.64825 0.24489 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.19319 0.00000 -0.73187 -0.79842 0.27187 71 4YY 0.09430 0.00000 0.66707 0.37267 -0.02124 72 4ZZ -0.25973 0.00000 -0.33823 -0.02534 0.55865 73 4XY 0.00000 -0.29242 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.36261 0.00000 -0.80162 -0.34122 0.23173 77 2S -0.40275 0.00000 -0.44528 -0.12121 0.18006 78 3PX 0.00000 0.29434 0.00000 0.00000 0.00000 79 3PY 0.56087 0.00000 0.82238 0.26432 -0.31305 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.06399 -0.05681 0.03280 -0.01437 -0.06377 82 2S 0.34738 0.16442 -0.09493 0.22107 0.07737 83 2PX 0.22601 0.33315 -0.23738 0.20015 -0.00805 84 2PY -0.13049 -0.23738 0.05905 -0.11556 -0.14201 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.40925 0.53926 -0.31134 -0.65449 0.69978 87 3PX 0.40106 0.50827 -0.49037 0.56140 -0.41296 88 3PY -0.23155 -0.49037 -0.05796 -0.32412 -0.47038 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.02243 0.16516 -0.34860 0.07989 0.03854 91 4YY -0.12132 -0.22128 0.38100 -0.50565 -0.16385 92 4ZZ -0.25973 -0.29291 0.16911 -0.02534 -0.27933 93 4XY -0.14374 -0.67886 0.22312 -0.58555 -0.03024 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.36261 -0.69422 0.40081 -0.34122 -0.11586 97 2S -0.40275 -0.38563 0.22264 -0.12121 -0.09003 98 3PX 0.48573 0.69037 -0.22865 0.22891 0.22327 99 3PY -0.28044 -0.22865 0.42635 -0.13216 0.07368 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.06399 0.05681 0.03280 -0.01437 -0.06377 102 2S 0.34738 -0.16442 -0.09493 0.22107 0.07737 103 2PX -0.22601 0.33315 0.23738 -0.20015 0.00805 104 2PY -0.13049 0.23738 0.05905 -0.11556 -0.14201 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.40925 -0.53926 -0.31134 -0.65449 0.69978 107 3PX -0.40106 0.50827 0.49037 -0.56140 0.41296 108 3PY -0.23155 0.49037 -0.05796 -0.32412 -0.47038 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.02243 -0.16516 -0.34860 0.07989 0.03854 111 4YY -0.12132 0.22128 0.38100 -0.50565 -0.16385 112 4ZZ -0.25973 0.29291 0.16911 -0.02534 -0.27933 113 4XY 0.14374 -0.67886 -0.22312 0.58555 0.03024 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.36261 0.69422 0.40081 -0.34122 -0.11586 117 2S -0.40275 0.38563 0.22264 -0.12121 -0.09003 118 3PX -0.48573 0.69037 0.22865 -0.22891 -0.22327 119 3PY -0.28044 0.22865 0.42635 -0.13216 0.07368 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 3.62934 4.02053 4.16625 4.16625 4.31361 1 1 B 1S 0.00000 -0.19173 0.00000 -0.06632 0.02314 2 2S 0.00000 1.28664 0.00000 0.48082 -0.59761 3 2PX 0.00930 0.00000 0.13519 0.00000 0.00000 4 2PY 0.00000 0.11488 0.00000 -0.08898 0.09434 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.57823 0.00000 0.90347 -0.54299 7 3PX -0.03477 0.00000 -0.66516 0.00000 0.00000 8 3PY 0.00000 -0.57132 0.00000 0.95698 -0.38393 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.43354 0.00000 -0.54456 0.44321 11 4YY 0.00000 -1.44192 0.00000 -0.39106 0.56045 12 4ZZ 0.00000 -0.63587 0.00000 -0.27147 0.14143 13 4XY 0.08275 0.00000 0.32125 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 H 1S 0.00000 0.43355 0.00000 0.02585 -0.10164 17 2S 0.00000 -0.17183 0.00000 0.41429 -0.14986 18 3PX 0.03277 0.00000 0.13687 0.00000 0.00000 19 3PY 0.00000 0.45359 0.00000 0.07541 -0.14902 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.30823 -0.19173 -0.05743 0.03316 0.02314 22 2S 2.38724 1.28664 0.41641 -0.24041 -0.59761 23 2PX 0.02656 0.09949 -0.03294 0.09706 0.08170 24 2PY -0.00996 -0.05744 0.09706 0.07915 -0.04717 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.56302 -0.57823 0.78243 -0.45174 -0.54299 27 3PX -0.18958 -0.49478 0.55145 -0.70241 -0.33249 28 3PY 0.08938 0.28566 -0.70241 -0.25962 0.19196 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -1.56698 -1.18982 -0.25143 0.42338 0.53114 31 4YY -1.52804 -0.68564 -0.55884 0.04443 0.47252 32 4ZZ -1.14039 -0.63587 -0.23510 0.13573 0.14143 33 4XY 0.12170 0.50419 0.01385 0.17748 -0.05862 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.32997 0.43355 0.02238 -0.01292 -0.10164 37 2S 0.00957 -0.17183 0.35878 -0.20714 -0.14986 38 3PX 0.30383 0.39282 0.09077 0.02661 -0.12905 39 3PY -0.15650 -0.22679 0.02661 0.12150 0.07451 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.30823 -0.19173 0.05743 0.03316 0.02314 42 2S -2.38724 1.28664 -0.41641 -0.24041 -0.59761 43 2PX 0.02656 -0.09949 -0.03294 -0.09706 -0.08170 44 2PY 0.00996 -0.05744 -0.09706 0.07915 -0.04717 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.56302 -0.57823 -0.78243 -0.45174 -0.54299 47 3PX -0.18958 0.49478 0.55145 0.70241 0.33249 48 3PY -0.08938 0.28566 0.70241 -0.25962 0.19196 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 1.56698 -1.18982 0.25143 0.42338 0.53114 51 4YY 1.52804 -0.68564 0.55884 0.04443 0.47252 52 4ZZ 1.14039 -0.63587 0.23510 0.13573 0.14143 53 4XY 0.12170 -0.50419 0.01385 -0.17748 0.05862 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.32997 0.43355 -0.02238 -0.01292 -0.10164 57 2S -0.00957 -0.17183 -0.35878 -0.20714 -0.14986 58 3PX 0.30383 -0.39282 0.09077 -0.02661 0.12905 59 3PY 0.15650 -0.22679 -0.02661 0.12150 0.07451 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 -0.16789 0.00000 -0.41387 -0.23297 62 2S 0.00000 0.10081 0.00000 0.49172 0.45157 63 2PX -0.14665 0.00000 0.03199 0.00000 0.00000 64 2PY 0.00000 0.10635 0.00000 -0.09614 -0.18471 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 2.07688 0.00000 3.47534 1.60311 67 3PX -0.70880 0.00000 -0.27483 0.00000 0.00000 68 3PY 0.00000 -0.50596 0.00000 -0.62974 -0.35278 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.67243 0.00000 -1.32960 -0.73960 71 4YY 0.00000 0.00611 0.00000 -1.74657 -1.40088 72 4ZZ 0.00000 -0.59827 0.00000 -1.23292 -0.54755 73 4XY 0.09939 0.00000 0.00727 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 -0.20245 0.00000 0.51239 0.59209 77 2S 0.00000 -0.15149 0.00000 0.03261 -0.05672 78 3PX 0.20259 0.00000 0.03334 0.00000 0.00000 79 3PY 0.00000 0.25289 0.00000 -0.55942 -0.54541 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.11045 -0.16789 -0.35842 0.20693 -0.23297 82 2S -0.13401 0.10081 0.42584 -0.24586 0.45157 83 2PX -0.13271 0.09210 -0.06411 0.05548 -0.15996 84 2PY -0.00805 -0.05317 0.05548 -0.00004 0.09235 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -1.21205 2.07688 3.00973 -1.73767 1.60311 87 3PX 0.00647 -0.43817 -0.54101 0.15368 -0.30552 88 3PY -0.41296 0.25298 0.15368 -0.36355 0.17639 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.08233 -0.16353 -1.41957 0.82589 -1.23556 91 4YY 0.13472 -0.50280 -1.24447 0.71220 -0.90492 92 4ZZ 0.48381 -0.59827 -1.06774 0.61646 -0.54755 93 4XY 0.15177 -0.33927 0.18237 -0.10110 0.33064 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.20068 -0.20245 0.44374 -0.25619 0.59209 97 2S 0.15594 -0.15149 0.02824 -0.01630 -0.05672 98 3PX -0.18414 0.21901 -0.41123 0.25667 -0.47234 99 3PY 0.22327 -0.12645 0.25667 -0.11485 0.27271 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.11045 -0.16789 0.35842 0.20693 -0.23297 102 2S 0.13401 0.10081 -0.42584 -0.24586 0.45157 103 2PX -0.13271 -0.09210 -0.06411 -0.05548 0.15996 104 2PY 0.00805 -0.05317 -0.05548 -0.00004 0.09235 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 1.21205 2.07688 -3.00973 -1.73767 1.60311 107 3PX 0.00647 0.43817 -0.54101 -0.15368 0.30552 108 3PY 0.41296 0.25298 -0.15368 -0.36355 0.17639 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.08233 -0.16353 1.41957 0.82589 -1.23556 111 4YY -0.13472 -0.50280 1.24447 0.71220 -0.90492 112 4ZZ -0.48381 -0.59827 1.06774 0.61646 -0.54755 113 4XY 0.15177 0.33927 0.18237 0.10110 -0.33064 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.20068 -0.20245 -0.44374 -0.25619 0.59209 117 2S -0.15594 -0.15149 -0.02824 -0.01630 -0.05672 118 3PX -0.18414 -0.21901 -0.41123 -0.25667 0.47234 119 3PY -0.22327 -0.12645 -0.25667 -0.11485 0.27271 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04689 2 2S -0.01024 0.20677 3 2PX 0.00000 0.00000 0.29950 4 2PY 0.01162 -0.00153 0.00000 0.32142 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 6 3S -0.08815 0.10875 0.00000 -0.04662 0.00000 7 3PX 0.00000 0.00000 0.05967 0.00000 0.00000 8 3PY 0.03295 -0.05042 0.00000 0.04093 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 10 4XX -0.02050 0.00548 0.00000 0.01896 0.00000 11 4YY -0.02061 0.00258 0.00000 -0.01510 0.00000 12 4ZZ -0.01325 -0.01271 0.00000 -0.00534 0.00000 13 4XY 0.00000 0.00000 0.03142 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 0.00817 16 2 H 1S -0.07013 0.10329 0.00000 -0.22259 0.00000 17 2S -0.04156 0.06311 0.00000 -0.26550 0.00000 18 3PX 0.00000 0.00000 0.00243 0.00000 0.00000 19 3PY -0.00377 0.00632 0.00000 -0.00785 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 21 3 B 1S -0.00307 0.00814 -0.01294 0.00971 0.00000 22 2S 0.00814 -0.01728 0.02907 -0.02113 0.00000 23 2PX 0.00194 -0.00377 0.00628 0.00427 0.00000 24 2PY -0.01606 0.03574 -0.05142 0.03350 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 26 3S 0.00063 0.00244 0.01442 -0.02338 0.00000 27 3PX 0.00116 0.01359 -0.03794 0.01959 0.00000 28 3PY -0.00363 0.00117 -0.01955 0.01315 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00932 30 4XX -0.00063 0.00236 -0.00386 0.00144 0.00000 31 4YY 0.00086 -0.00108 0.00050 0.00266 0.00000 32 4ZZ -0.00038 0.00113 -0.00158 0.00028 0.00000 33 4XY 0.00253 -0.00610 0.01046 -0.00905 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00145 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00926 36 4 H 1S -0.00667 0.01332 -0.02435 0.01122 0.00000 37 2S -0.00990 0.02983 -0.06288 0.03608 0.00000 38 3PX -0.00007 -0.00019 0.00035 -0.00053 0.00000 39 3PY -0.00013 0.00022 0.00010 0.00050 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 41 5 B 1S -0.00307 0.00814 0.01294 0.00971 0.00000 42 2S 0.00814 -0.01728 -0.02907 -0.02113 0.00000 43 2PX -0.00194 0.00377 0.00628 -0.00427 0.00000 44 2PY -0.01606 0.03574 0.05142 0.03350 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 46 3S 0.00063 0.00244 -0.01442 -0.02338 0.00000 47 3PX -0.00116 -0.01359 -0.03794 -0.01959 0.00000 48 3PY -0.00363 0.00117 0.01955 0.01315 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00932 50 4XX -0.00063 0.00236 0.00386 0.00144 0.00000 51 4YY 0.00086 -0.00108 -0.00050 0.00266 0.00000 52 4ZZ -0.00038 0.00113 0.00158 0.00028 0.00000 53 4XY -0.00253 0.00610 0.01046 0.00905 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00145 55 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00926 56 6 H 1S -0.00667 0.01332 0.02435 0.01122 0.00000 57 2S -0.00990 0.02983 0.06288 0.03608 0.00000 58 3PX 0.00007 0.00019 0.00035 0.00053 0.00000 59 3PY -0.00013 0.00022 -0.00010 0.00050 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 7 N 1S -0.00266 0.00622 0.00000 0.00656 0.00000 62 2S 0.00632 -0.01020 0.00000 -0.01261 0.00000 63 2PX 0.00000 0.00000 -0.02289 0.00000 0.00000 64 2PY -0.00730 0.01151 0.00000 0.01612 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07078 66 3S 0.00987 -0.04042 0.00000 -0.04351 0.00000 67 3PX 0.00000 0.00000 -0.03754 0.00000 0.00000 68 3PY -0.00322 0.01256 0.00000 0.00862 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06696 70 4XX -0.00026 0.00219 0.00000 0.00251 0.00000 71 4YY 0.00074 -0.00013 0.00000 0.00033 0.00000 72 4ZZ 0.00018 0.00098 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00219 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00159 76 8 H 1S -0.00222 0.00161 0.00000 0.00431 0.00000 77 2S -0.00216 0.00189 0.00000 0.00438 0.00000 78 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 79 3PY 0.00020 -0.00014 0.00000 -0.00029 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 81 9 N 1S 0.01774 -0.02449 -0.05245 -0.03442 0.00000 82 2S -0.03363 0.04709 0.11295 0.07408 0.00000 83 2PX 0.07521 -0.13195 -0.21761 -0.14238 0.00000 84 2PY 0.04672 -0.08668 -0.15697 -0.07294 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 86 3S -0.04313 0.04675 0.10401 0.09005 0.00000 87 3PX 0.04508 -0.06409 -0.08737 -0.05409 0.00000 88 3PY 0.02033 -0.03680 -0.05378 -0.03896 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 90 4XX -0.00017 0.00093 -0.00552 0.00409 0.00000 91 4YY -0.00017 -0.00038 0.00030 -0.00767 0.00000 92 4ZZ 0.00196 -0.00153 -0.00147 -0.00158 0.00000 93 4XY -0.00257 0.00512 0.00495 -0.00134 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00255 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 96 10 H 1S 0.01391 -0.02702 -0.03793 -0.01667 0.00000 97 2S 0.01362 -0.02178 -0.04922 -0.02016 0.00000 98 3PX 0.00080 -0.00240 -0.00675 -0.00163 0.00000 99 3PY 0.00131 -0.00344 -0.00590 -0.00271 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 101 11 N 1S 0.01774 -0.02449 0.05245 -0.03442 0.00000 102 2S -0.03363 0.04709 -0.11295 0.07408 0.00000 103 2PX -0.07521 0.13195 -0.21761 0.14238 0.00000 104 2PY 0.04672 -0.08668 0.15697 -0.07294 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 106 3S -0.04313 0.04675 -0.10401 0.09005 0.00000 107 3PX -0.04508 0.06409 -0.08737 0.05409 0.00000 108 3PY 0.02033 -0.03680 0.05378 -0.03896 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 110 4XX -0.00017 0.00093 0.00552 0.00409 0.00000 111 4YY -0.00017 -0.00038 -0.00030 -0.00767 0.00000 112 4ZZ 0.00196 -0.00153 0.00147 -0.00158 0.00000 113 4XY 0.00257 -0.00512 0.00495 0.00134 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00255 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 116 12 H 1S 0.01391 -0.02702 0.03793 -0.01667 0.00000 117 2S 0.01362 -0.02178 0.04922 -0.02016 0.00000 118 3PX -0.00080 0.00240 -0.00675 0.00163 0.00000 119 3PY 0.00131 -0.00344 0.00590 -0.00271 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 6 7 8 9 10 6 3S 0.07624 7 3PX 0.00000 0.01934 8 3PY -0.02967 0.00000 0.02426 9 3PZ 0.00000 0.00000 0.00000 0.03347 10 4XX -0.00159 0.00000 -0.00174 0.00000 0.00280 11 4YY 0.00564 0.00000 0.00044 0.00000 -0.00194 12 4ZZ -0.00488 0.00000 0.00226 0.00000 -0.00062 13 4XY 0.00000 0.00380 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 0.00444 0.00000 16 2 H 1S 0.08996 0.00000 -0.04868 0.00000 -0.01182 17 2S 0.07576 0.00000 -0.03605 0.00000 -0.01852 18 3PX 0.00000 0.00035 0.00000 0.00000 0.00000 19 3PY 0.00440 0.00000 -0.00272 0.00000 -0.00018 20 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 21 3 B 1S 0.00063 -0.00256 0.00282 0.00000 0.00238 22 2S 0.00244 0.00781 0.01118 0.00000 -0.00479 23 2PX -0.01303 0.00039 -0.00254 0.00000 -0.00021 24 2PY 0.02418 -0.04168 -0.02518 0.00000 0.00851 25 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 26 3S 0.01412 0.00079 0.00126 0.00000 -0.00365 27 3PX 0.00149 -0.00811 -0.00372 0.00000 0.00194 28 3PY 0.00005 -0.01025 -0.00005 0.00000 0.00163 29 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 30 4XX 0.00178 -0.00300 -0.00234 0.00000 0.00041 31 4YY -0.00203 0.00304 0.00277 0.00000 -0.00017 32 4ZZ 0.00050 -0.00075 -0.00091 0.00000 0.00020 33 4XY -0.00343 0.00114 -0.00084 0.00000 -0.00014 34 4XZ 0.00000 0.00000 0.00000 -0.00105 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00519 0.00000 36 4 H 1S 0.02015 -0.01314 -0.00201 0.00000 0.00118 37 2S 0.02592 -0.02130 -0.00617 0.00000 0.00375 38 3PX 0.00046 -0.00026 -0.00007 0.00000 0.00001 39 3PY -0.00018 -0.00002 -0.00019 0.00000 0.00006 40 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 41 5 B 1S 0.00063 0.00256 0.00282 0.00000 0.00238 42 2S 0.00244 -0.00781 0.01118 0.00000 -0.00479 43 2PX 0.01303 0.00039 0.00254 0.00000 0.00021 44 2PY 0.02418 0.04168 -0.02518 0.00000 0.00851 45 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 46 3S 0.01412 -0.00079 0.00126 0.00000 -0.00365 47 3PX -0.00149 -0.00811 0.00372 0.00000 -0.00194 48 3PY 0.00005 0.01025 -0.00005 0.00000 0.00163 49 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 50 4XX 0.00178 0.00300 -0.00234 0.00000 0.00041 51 4YY -0.00203 -0.00304 0.00277 0.00000 -0.00017 52 4ZZ 0.00050 0.00075 -0.00091 0.00000 0.00020 53 4XY 0.00343 0.00114 0.00084 0.00000 0.00014 54 4XZ 0.00000 0.00000 0.00000 0.00105 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.00519 0.00000 56 6 H 1S 0.02015 0.01314 -0.00201 0.00000 0.00118 57 2S 0.02592 0.02130 -0.00617 0.00000 0.00375 58 3PX -0.00046 -0.00026 0.00007 0.00000 -0.00001 59 3PY -0.00018 0.00002 -0.00019 0.00000 0.00006 60 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 61 7 N 1S 0.00056 0.00000 0.00155 0.00000 -0.00020 62 2S -0.00029 0.00000 -0.00419 0.00000 0.00073 63 2PX 0.00000 0.01972 0.00000 0.00000 0.00000 64 2PY 0.01085 0.00000 0.01534 0.00000 0.00073 65 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 66 3S -0.01693 0.00000 -0.00233 0.00000 -0.00067 67 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 68 3PY 0.00789 0.00000 0.00584 0.00000 0.00017 69 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 70 4XX 0.00161 0.00000 -0.00051 0.00000 0.00020 71 4YY -0.00058 0.00000 0.00126 0.00000 -0.00021 72 4ZZ 0.00020 0.00000 -0.00049 0.00000 0.00006 73 4XY 0.00000 0.00116 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00083 0.00000 76 8 H 1S 0.00520 0.00000 0.01035 0.00000 -0.00018 77 2S 0.00413 0.00000 0.00944 0.00000 -0.00111 78 3PX 0.00000 0.00102 0.00000 0.00000 0.00000 79 3PY -0.00055 0.00000 -0.00011 0.00000 -0.00010 80 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 81 9 N 1S 0.00421 0.00227 0.00129 0.00000 -0.00543 82 2S -0.01332 -0.00536 -0.00150 0.00000 0.01196 83 2PX -0.07422 -0.04193 -0.00092 0.00000 -0.00295 84 2PY -0.02366 -0.05706 0.04846 0.00000 -0.02033 85 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 86 3S -0.01799 -0.00884 -0.00241 0.00000 0.01460 87 3PX -0.03700 -0.01546 0.00347 0.00000 -0.00162 88 3PY -0.00796 -0.01925 0.02110 0.00000 -0.00957 89 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 90 4XX -0.00029 -0.00030 -0.00044 0.00000 0.00052 91 4YY 0.00156 0.00038 -0.00038 0.00000 -0.00075 92 4ZZ 0.00057 0.00037 0.00056 0.00000 -0.00051 93 4XY 0.00396 0.00078 -0.00058 0.00000 -0.00029 94 4XZ 0.00000 0.00000 0.00000 -0.00139 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 96 10 H 1S -0.03793 -0.00795 -0.01460 0.00000 0.00921 97 2S -0.02010 -0.00504 -0.00951 0.00000 0.00392 98 3PX 0.00061 -0.00093 0.00139 0.00000 -0.00082 99 3PY -0.00238 -0.00226 0.00078 0.00000 -0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 101 11 N 1S 0.00421 -0.00227 0.00129 0.00000 -0.00543 102 2S -0.01332 0.00536 -0.00150 0.00000 0.01196 103 2PX 0.07422 -0.04193 0.00092 0.00000 0.00295 104 2PY -0.02366 0.05706 0.04846 0.00000 -0.02033 105 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 106 3S -0.01799 0.00884 -0.00241 0.00000 0.01460 107 3PX 0.03700 -0.01546 -0.00347 0.00000 0.00162 108 3PY -0.00796 0.01925 0.02110 0.00000 -0.00957 109 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 110 4XX -0.00029 0.00030 -0.00044 0.00000 0.00052 111 4YY 0.00156 -0.00038 -0.00038 0.00000 -0.00075 112 4ZZ 0.00057 -0.00037 0.00056 0.00000 -0.00051 113 4XY -0.00396 0.00078 0.00058 0.00000 0.00029 114 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 116 12 H 1S -0.03793 0.00795 -0.01460 0.00000 0.00921 117 2S -0.02010 0.00504 -0.00951 0.00000 0.00392 118 3PX -0.00061 -0.00093 -0.00139 0.00000 0.00082 119 3PY -0.00238 0.00226 0.00078 0.00000 -0.00012 120 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 11 12 13 14 15 11 4YY 0.00281 12 4ZZ 0.00020 0.00100 13 4XY 0.00000 0.00000 0.00440 14 4XZ 0.00000 0.00000 0.00000 0.00171 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 2 H 1S 0.01526 -0.00228 0.00000 0.00000 0.00000 17 2S 0.02091 0.00059 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 19 3PY 0.00039 -0.00024 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 21 3 B 1S -0.00215 -0.00038 0.00052 0.00000 0.00000 22 2S 0.00607 0.00113 -0.00133 0.00000 0.00000 23 2PX 0.00208 -0.00054 -0.00292 0.00000 0.00000 24 2PY -0.01346 -0.00151 0.00521 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 -0.00874 0.00337 26 3S 0.00340 0.00050 0.00019 0.00000 0.00000 27 3PX -0.00154 -0.00117 -0.00381 0.00000 0.00000 28 3PY -0.00181 -0.00019 -0.00064 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.00502 0.00169 30 4XX -0.00072 -0.00011 0.00039 0.00000 0.00000 31 4YY 0.00092 -0.00013 -0.00109 0.00000 0.00000 32 4ZZ -0.00044 -0.00002 0.00022 0.00000 0.00000 33 4XY -0.00018 0.00043 0.00124 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00002 0.00012 35 4YZ 0.00000 0.00000 0.00000 0.00098 -0.00061 36 4 H 1S -0.00282 -0.00027 0.00070 0.00000 0.00000 37 2S -0.00551 -0.00148 -0.00195 0.00000 0.00000 38 3PX -0.00009 0.00004 0.00012 0.00000 0.00000 39 3PY -0.00006 -0.00002 0.00003 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00005 41 5 B 1S -0.00215 -0.00038 -0.00052 0.00000 0.00000 42 2S 0.00607 0.00113 0.00133 0.00000 0.00000 43 2PX -0.00208 0.00054 -0.00292 0.00000 0.00000 44 2PY -0.01346 -0.00151 -0.00521 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00874 0.00337 46 3S 0.00340 0.00050 -0.00019 0.00000 0.00000 47 3PX 0.00154 0.00117 -0.00381 0.00000 0.00000 48 3PY -0.00181 -0.00019 0.00064 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00502 0.00169 50 4XX -0.00072 -0.00011 -0.00039 0.00000 0.00000 51 4YY 0.00092 -0.00013 0.00109 0.00000 0.00000 52 4ZZ -0.00044 -0.00002 -0.00022 0.00000 0.00000 53 4XY 0.00018 -0.00043 0.00124 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00012 55 4YZ 0.00000 0.00000 0.00000 -0.00098 -0.00061 56 6 H 1S -0.00282 -0.00027 -0.00070 0.00000 0.00000 57 2S -0.00551 -0.00148 0.00195 0.00000 0.00000 58 3PX 0.00009 -0.00004 0.00012 0.00000 0.00000 59 3PY -0.00006 -0.00002 -0.00003 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00016 0.00005 61 7 N 1S 0.00019 -0.00012 0.00000 0.00000 0.00000 62 2S -0.00074 0.00010 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00263 0.00000 0.00000 64 2PY -0.00005 -0.00073 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 66 3S -0.00013 0.00216 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00340 0.00000 0.00000 68 3PY 0.00063 -0.00084 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00099 70 4XX -0.00027 -0.00012 0.00000 0.00000 0.00000 71 4YY 0.00048 -0.00005 0.00000 0.00000 0.00000 72 4ZZ -0.00009 -0.00004 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00020 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 76 8 H 1S 0.00112 -0.00036 0.00000 0.00000 0.00000 77 2S 0.00191 -0.00017 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 79 3PY 0.00012 0.00002 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 9 N 1S 0.00029 0.00299 -0.00935 0.00000 0.00000 82 2S -0.00038 -0.00618 0.02037 0.00000 0.00000 83 2PX -0.00384 0.00896 -0.02766 0.00000 0.00000 84 2PY 0.02171 0.00587 -0.00339 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.02324 0.01288 86 3S -0.00299 -0.00641 0.02106 0.00000 0.00000 87 3PX -0.00154 0.00409 -0.01180 0.00000 0.00000 88 3PY 0.01018 0.00263 -0.00061 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.01834 0.00907 90 4XX -0.00058 -0.00011 -0.00101 0.00000 0.00000 91 4YY 0.00065 0.00017 0.00000 0.00000 0.00000 92 4ZZ 0.00015 0.00019 -0.00030 0.00000 0.00000 93 4XY 0.00050 -0.00024 0.00061 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00020 95 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00002 96 10 H 1S -0.00914 0.00065 -0.00766 0.00000 0.00000 97 2S -0.00570 0.00123 -0.00905 0.00000 0.00000 98 3PX 0.00052 0.00026 -0.00065 0.00000 0.00000 99 3PY 0.00025 0.00017 -0.00034 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00075 0.00040 101 11 N 1S 0.00029 0.00299 0.00935 0.00000 0.00000 102 2S -0.00038 -0.00618 -0.02037 0.00000 0.00000 103 2PX 0.00384 -0.00896 -0.02766 0.00000 0.00000 104 2PY 0.02171 0.00587 0.00339 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.02324 0.01288 106 3S -0.00299 -0.00641 -0.02106 0.00000 0.00000 107 3PX 0.00154 -0.00409 -0.01180 0.00000 0.00000 108 3PY 0.01018 0.00263 0.00061 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.01834 0.00907 110 4XX -0.00058 -0.00011 0.00101 0.00000 0.00000 111 4YY 0.00065 0.00017 0.00000 0.00000 0.00000 112 4ZZ 0.00015 0.00019 0.00030 0.00000 0.00000 113 4XY -0.00050 0.00024 0.00061 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00011 0.00020 115 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00002 116 12 H 1S -0.00914 0.00065 0.00766 0.00000 0.00000 117 2S -0.00570 0.00123 0.00905 0.00000 0.00000 118 3PX -0.00052 -0.00026 -0.00065 0.00000 0.00000 119 3PY 0.00025 0.00017 0.00034 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00075 0.00040 16 17 18 19 20 16 2 H 1S 0.21117 17 2S 0.22739 0.26854 18 3PX 0.00000 0.00000 0.00002 19 3PY 0.00851 0.00812 0.00000 0.00039 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 3 B 1S -0.00667 -0.00990 -0.00015 0.00001 0.00000 22 2S 0.01332 0.02983 0.00010 -0.00027 0.00000 23 2PX -0.00246 -0.00019 0.00028 -0.00049 0.00000 24 2PY -0.02669 -0.07250 0.00015 0.00057 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 3S 0.02015 0.02592 0.00008 0.00048 0.00000 27 3PX -0.00831 -0.01599 -0.00025 -0.00008 0.00000 28 3PY -0.01037 -0.01536 -0.00003 -0.00021 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 30 4XX -0.00130 -0.00466 0.00000 0.00002 0.00000 31 4YY -0.00035 0.00290 -0.00005 -0.00009 0.00000 32 4ZZ -0.00027 -0.00148 0.00000 0.00004 0.00000 33 4XY 0.00235 0.00366 0.00012 0.00006 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 36 4 H 1S -0.00564 -0.01762 -0.00024 0.00022 0.00000 37 2S -0.01762 -0.04100 -0.00057 0.00014 0.00000 38 3PX 0.00007 -0.00016 0.00000 0.00001 0.00000 39 3PY -0.00032 -0.00057 0.00001 -0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.00667 -0.00990 0.00015 0.00001 0.00000 42 2S 0.01332 0.02983 -0.00010 -0.00027 0.00000 43 2PX 0.00246 0.00019 0.00028 0.00049 0.00000 44 2PY -0.02669 -0.07250 -0.00015 0.00057 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 46 3S 0.02015 0.02592 -0.00008 0.00048 0.00000 47 3PX 0.00831 0.01599 -0.00025 0.00008 0.00000 48 3PY -0.01037 -0.01536 0.00003 -0.00021 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 50 4XX -0.00130 -0.00466 0.00000 0.00002 0.00000 51 4YY -0.00035 0.00290 0.00005 -0.00009 0.00000 52 4ZZ -0.00027 -0.00148 0.00000 0.00004 0.00000 53 4XY -0.00235 -0.00366 0.00012 -0.00006 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 55 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 56 6 H 1S -0.00564 -0.01762 0.00024 0.00022 0.00000 57 2S -0.01762 -0.04100 0.00057 0.00014 0.00000 58 3PX -0.00007 0.00016 0.00000 -0.00001 0.00000 59 3PY -0.00032 -0.00057 -0.00001 -0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00004 0.00098 0.00000 0.00010 0.00000 62 2S 0.00001 -0.00326 0.00000 -0.00013 0.00000 63 2PX 0.00000 0.00000 -0.00078 0.00000 0.00000 64 2PY 0.00069 0.01057 0.00000 0.00043 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 66 3S 0.00586 0.01239 0.00000 -0.00023 0.00000 67 3PX 0.00000 0.00000 -0.00051 0.00000 0.00000 68 3PY 0.00396 0.00817 0.00000 0.00034 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 70 4XX -0.00105 -0.00257 0.00000 0.00000 0.00000 71 4YY 0.00071 0.00245 0.00000 -0.00001 0.00000 72 4ZZ 0.00030 -0.00014 0.00000 0.00003 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 8 H 1S 0.00258 0.01148 0.00000 0.00014 0.00000 77 2S 0.00326 0.01220 0.00000 0.00005 0.00000 78 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 79 3PY 0.00025 0.00047 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 9 N 1S 0.00876 0.01323 -0.00066 -0.00019 0.00000 82 2S -0.02134 -0.02946 0.00136 0.00013 0.00000 83 2PX 0.01881 0.04869 -0.00188 -0.00001 0.00000 84 2PY 0.03853 0.11386 -0.00070 -0.00172 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 86 3S -0.03498 -0.04889 0.00131 -0.00012 0.00000 87 3PX 0.00022 0.01519 -0.00080 -0.00045 0.00000 88 3PY 0.02295 0.05772 -0.00024 -0.00055 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 90 4XX -0.00302 -0.00474 -0.00006 -0.00006 0.00000 91 4YY 0.00551 0.00714 0.00000 0.00015 0.00000 92 4ZZ 0.00040 0.00102 -0.00002 -0.00003 0.00000 93 4XY 0.00410 0.00407 0.00005 0.00017 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 10 H 1S -0.01649 -0.02800 -0.00041 0.00028 0.00000 97 2S -0.00715 -0.01419 -0.00055 0.00016 0.00000 98 3PX 0.00061 0.00219 -0.00006 -0.00008 0.00000 99 3PY 0.00050 0.00223 -0.00003 -0.00003 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 101 11 N 1S 0.00876 0.01323 0.00066 -0.00019 0.00000 102 2S -0.02134 -0.02946 -0.00136 0.00013 0.00000 103 2PX -0.01881 -0.04869 -0.00188 0.00001 0.00000 104 2PY 0.03853 0.11386 0.00070 -0.00172 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 106 3S -0.03498 -0.04889 -0.00131 -0.00012 0.00000 107 3PX -0.00022 -0.01519 -0.00080 0.00045 0.00000 108 3PY 0.02295 0.05772 0.00024 -0.00055 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 110 4XX -0.00302 -0.00474 0.00006 -0.00006 0.00000 111 4YY 0.00551 0.00714 0.00000 0.00015 0.00000 112 4ZZ 0.00040 0.00102 0.00002 -0.00003 0.00000 113 4XY -0.00410 -0.00407 0.00005 -0.00017 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 12 H 1S -0.01649 -0.02800 0.00041 0.00028 0.00000 117 2S -0.00715 -0.01419 0.00055 0.00016 0.00000 118 3PX -0.00061 -0.00219 -0.00006 0.00008 0.00000 119 3PY 0.00050 0.00223 0.00003 -0.00003 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 22 23 24 25 21 3 B 1S 2.04689 22 2S -0.01024 0.20677 23 2PX 0.01006 -0.00133 0.31594 24 2PY -0.00581 0.00077 -0.00949 0.30498 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 26 3S -0.08815 0.10875 -0.04037 0.02331 0.00000 27 3PX 0.02854 -0.04366 0.04562 0.00811 0.00000 28 3PY -0.01647 0.02521 0.00811 0.05498 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 30 4XX -0.02058 0.00331 0.00608 0.02370 0.00000 31 4YY -0.02053 0.00476 -0.00274 -0.02563 0.00000 32 4ZZ -0.01325 -0.01271 -0.00462 0.00267 0.00000 33 4XY 0.00005 0.00145 0.02261 0.00509 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00708 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00409 36 4 H 1S -0.07013 0.10329 -0.19277 0.11129 0.00000 37 2S -0.04156 0.06311 -0.22993 0.13275 0.00000 38 3PX -0.00327 0.00547 -0.00528 0.00445 0.00000 39 3PY 0.00189 -0.00316 0.00445 -0.00014 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 41 5 B 1S -0.00307 0.00814 0.01488 0.00635 0.00000 42 2S 0.00814 -0.01728 -0.03284 -0.01461 0.00000 43 2PX -0.01488 0.03284 0.04711 0.02784 0.00000 44 2PY 0.00635 -0.01461 -0.02784 -0.00733 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 46 3S 0.00063 0.00244 -0.02746 -0.00080 0.00000 47 3PX -0.00372 -0.00578 0.00036 -0.00256 0.00000 48 3PY 0.00081 -0.01236 -0.04170 -0.02516 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00932 50 4XX -0.00141 0.00435 0.01213 0.00274 0.00000 51 4YY 0.00164 -0.00307 -0.00691 -0.00188 0.00000 52 4ZZ -0.00038 0.00113 0.00103 0.00123 0.00000 53 4XY -0.00201 0.00477 0.00710 0.00446 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00729 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00589 56 6 H 1S -0.00667 0.01332 0.02189 0.01548 0.00000 57 2S -0.00990 0.02983 0.06269 0.03641 0.00000 58 3PX -0.00008 0.00028 0.00065 -0.00028 0.00000 59 3PY 0.00012 0.00005 0.00036 0.00020 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 7 N 1S 0.01774 -0.02449 -0.05604 -0.02821 0.00000 62 2S -0.03363 0.04709 0.12063 0.06078 0.00000 63 2PX 0.07807 -0.14105 -0.23873 -0.14477 0.00000 64 2PY 0.04177 -0.07093 -0.13019 -0.05182 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 66 3S -0.04313 0.04675 0.12999 0.04505 0.00000 67 3PX 0.04015 -0.06391 -0.09777 -0.04777 0.00000 68 3PY 0.02887 -0.03710 -0.04808 -0.02856 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 70 4XX -0.00209 0.00379 -0.00369 0.00508 0.00000 71 4YY 0.00176 -0.00323 -0.00202 -0.00782 0.00000 72 4ZZ 0.00196 -0.00153 -0.00210 -0.00048 0.00000 73 4XY -0.00129 0.00321 0.00429 -0.00298 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00225 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00164 76 8 H 1S 0.01391 -0.02702 -0.03340 -0.02451 0.00000 77 2S 0.01362 -0.02178 -0.04207 -0.03255 0.00000 78 3PX 0.00154 -0.00418 -0.00698 -0.00577 0.00000 79 3PY 0.00004 -0.00036 -0.00150 -0.00248 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 81 9 N 1S -0.00266 0.00622 0.00568 -0.00328 0.00000 82 2S 0.00632 -0.01020 -0.01092 0.00631 0.00000 83 2PX -0.00632 0.00997 0.00637 -0.01689 0.00000 84 2PY 0.00365 -0.00575 -0.01689 -0.01314 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07078 86 3S 0.00987 -0.04042 -0.03768 0.02176 0.00000 87 3PX -0.00279 0.01088 -0.00292 -0.01999 0.00000 88 3PY 0.00161 -0.00628 -0.01999 -0.02600 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06696 90 4XX 0.00049 0.00045 0.00158 0.00098 0.00000 91 4YY -0.00001 0.00161 0.00088 -0.00240 0.00000 92 4ZZ 0.00018 0.00098 0.00002 -0.00001 0.00000 93 4XY -0.00050 0.00116 0.00149 0.00040 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00138 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 96 10 H 1S -0.00222 0.00161 0.00373 -0.00216 0.00000 97 2S -0.00216 0.00189 0.00379 -0.00219 0.00000 98 3PX 0.00017 -0.00012 -0.00020 0.00016 0.00000 99 3PY -0.00010 0.00007 0.00016 -0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 101 11 N 1S 0.01774 -0.02449 -0.00359 0.06264 0.00000 102 2S -0.03363 0.04709 0.00768 -0.13485 0.00000 103 2PX 0.00286 -0.00909 0.02051 0.01949 0.00000 104 2PY -0.08849 0.15762 0.00490 -0.31107 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 106 3S -0.04313 0.04675 0.02598 -0.13510 0.00000 107 3PX -0.00493 0.00018 -0.00436 0.00585 0.00000 108 3PY -0.04920 0.07390 0.00616 -0.12198 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 110 4XX 0.00176 -0.00389 -0.00079 0.00607 0.00000 111 4YY -0.00210 0.00444 0.00030 0.00023 0.00000 112 4ZZ 0.00196 -0.00153 -0.00063 0.00206 0.00000 113 4XY 0.00128 -0.00190 0.00837 0.00139 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 116 12 H 1S 0.01391 -0.02702 0.00453 0.04118 0.00000 117 2S 0.01362 -0.02178 0.00715 0.05271 0.00000 118 3PX 0.00073 -0.00178 -0.00046 0.00226 0.00000 119 3PY -0.00135 0.00380 -0.00200 -0.00900 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 26 27 28 29 30 26 3S 0.07624 27 3PX -0.02570 0.02303 28 3PY 0.01484 -0.00213 0.02057 29 3PZ 0.00000 0.00000 0.00000 0.03347 30 4XX 0.00383 0.00133 0.00252 0.00000 0.00350 31 4YY 0.00022 -0.00246 -0.00187 0.00000 -0.00263 32 4ZZ -0.00488 0.00195 -0.00113 0.00000 0.00000 33 4XY -0.00361 0.00000 0.00219 0.00000 0.00046 34 4XZ 0.00000 0.00000 0.00000 0.00385 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 36 4 H 1S 0.08996 -0.04216 0.02434 0.00000 0.00849 37 2S 0.07576 -0.03122 0.01802 0.00000 0.01105 38 3PX 0.00381 -0.00195 0.00133 0.00000 0.00033 39 3PY -0.00220 0.00133 -0.00041 0.00000 0.00007 40 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 41 5 B 1S 0.00063 0.00372 0.00081 0.00000 -0.00141 42 2S 0.00244 0.00578 -0.01236 0.00000 0.00435 43 2PX 0.02746 0.00036 0.04170 0.00000 -0.01213 44 2PY -0.00080 0.00256 -0.02516 0.00000 0.00274 45 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 46 3S 0.01412 0.00070 -0.00131 0.00000 0.00149 47 3PX -0.00070 0.00398 0.00327 0.00000 -0.00150 48 3PY -0.00131 -0.00327 -0.01215 0.00000 -0.00165 49 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 50 4XX 0.00149 0.00150 -0.00165 0.00000 0.00174 51 4YY -0.00174 -0.00114 0.00140 0.00000 -0.00101 52 4ZZ 0.00050 -0.00042 0.00111 0.00000 -0.00044 53 4XY 0.00362 -0.00005 0.00418 0.00000 -0.00054 54 4XZ 0.00000 0.00000 0.00000 -0.00397 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00350 0.00000 56 6 H 1S 0.02015 0.00483 0.01238 0.00000 -0.00235 57 2S 0.02592 0.00531 0.02153 0.00000 -0.00173 58 3PX -0.00038 -0.00017 -0.00003 0.00000 0.00003 59 3PY -0.00031 0.00002 -0.00029 0.00000 0.00016 60 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 61 7 N 1S 0.00421 0.00225 0.00132 0.00000 -0.00816 62 2S -0.01332 -0.00398 -0.00389 0.00000 0.01798 63 2PX -0.05760 0.00076 -0.08170 0.00000 -0.00469 64 2PY -0.05244 -0.02556 0.00577 0.00000 -0.02542 65 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 66 3S -0.01799 -0.00651 -0.00645 0.00000 0.01720 67 3PX -0.02539 0.00513 -0.03114 0.00000 -0.00107 68 3PY -0.02806 -0.00841 0.00051 0.00000 -0.01141 69 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 70 4XX 0.00406 -0.00032 0.00110 0.00000 0.00054 71 4YY -0.00280 -0.00036 -0.00062 0.00000 -0.00129 72 4ZZ 0.00057 0.00067 0.00004 0.00000 -0.00024 73 4XY 0.00105 -0.00025 0.00020 0.00000 -0.00030 74 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00086 0.00000 76 8 H 1S -0.03793 -0.01662 0.00041 0.00000 -0.01030 77 2S -0.02010 -0.01075 0.00039 0.00000 -0.01008 78 3PX -0.00176 -0.00002 -0.00278 0.00000 -0.00023 79 3PY 0.00172 0.00086 -0.00013 0.00000 -0.00021 80 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 81 9 N 1S 0.00056 0.00134 -0.00078 0.00000 0.00009 82 2S -0.00029 -0.00363 0.00210 0.00000 -0.00037 83 2PX 0.00940 0.01643 0.00190 0.00000 -0.00086 84 2PY -0.00543 0.00190 0.01862 0.00000 -0.00178 85 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 86 3S -0.01693 -0.00202 0.00116 0.00000 -0.00026 87 3PX 0.00683 0.00447 -0.00237 0.00000 -0.00083 88 3PY -0.00394 -0.00237 0.00174 0.00000 -0.00247 89 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 90 4XX -0.00004 0.00114 0.00034 0.00000 0.00008 91 4YY 0.00106 -0.00049 -0.00072 0.00000 0.00007 92 4ZZ 0.00020 -0.00042 0.00024 0.00000 -0.00005 93 4XY 0.00110 -0.00048 0.00095 0.00000 -0.00030 94 4XZ 0.00000 0.00000 0.00000 -0.00072 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00042 0.00000 96 10 H 1S 0.00520 0.00896 -0.00517 0.00000 0.00079 97 2S 0.00413 0.00817 -0.00472 0.00000 0.00115 98 3PX -0.00047 0.00018 0.00049 0.00000 0.00002 99 3PY 0.00027 0.00049 0.00074 0.00000 -0.00010 100 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 101 11 N 1S 0.00421 -0.00002 -0.00261 0.00000 0.00587 102 2S -0.01332 0.00138 0.00540 0.00000 -0.01257 103 2PX 0.01662 0.05097 0.00343 0.00000 0.00334 104 2PY 0.07610 -0.05272 -0.04443 0.00000 -0.02170 105 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 106 3S -0.01799 0.00233 0.00886 0.00000 -0.01439 107 3PX 0.01161 0.01879 -0.00052 0.00000 0.00129 108 3PY 0.03602 -0.02325 -0.01315 0.00000 -0.00917 109 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 110 4XX -0.00188 0.00022 0.00031 0.00000 0.00046 111 4YY 0.00314 -0.00097 0.00003 0.00000 0.00030 112 4ZZ 0.00057 0.00030 -0.00060 0.00000 0.00021 113 4XY -0.00290 0.00059 0.00050 0.00000 0.00016 114 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 116 12 H 1S -0.03793 -0.00867 0.01419 0.00000 0.00119 117 2S -0.02010 -0.00571 0.00912 0.00000 0.00349 118 3PX -0.00237 0.00073 0.00130 0.00000 0.00002 119 3PY 0.00066 -0.00235 -0.00088 0.00000 -0.00079 120 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 31 32 33 34 35 31 4YY 0.00350 32 4ZZ -0.00041 0.00100 33 4XY -0.00047 -0.00041 0.00347 34 4XZ 0.00000 0.00000 0.00000 0.00093 35 4YZ 0.00000 0.00000 0.00000 0.00045 0.00145 36 4 H 1S -0.00505 -0.00228 -0.01354 0.00000 0.00000 37 2S -0.00866 0.00059 -0.01971 0.00000 0.00000 38 3PX -0.00014 -0.00021 -0.00017 0.00000 0.00000 39 3PY -0.00018 0.00012 0.00027 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00007 41 5 B 1S 0.00164 -0.00038 0.00201 0.00000 0.00000 42 2S -0.00307 0.00113 -0.00477 0.00000 0.00000 43 2PX 0.00691 -0.00103 0.00710 0.00000 0.00000 44 2PY -0.00188 0.00123 -0.00446 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00729 0.00589 46 3S -0.00174 0.00050 -0.00362 0.00000 0.00000 47 3PX 0.00114 0.00042 -0.00005 0.00000 0.00000 48 3PY 0.00140 0.00111 -0.00418 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00397 0.00350 50 4XX -0.00101 -0.00044 0.00054 0.00000 0.00000 51 4YY 0.00072 0.00020 -0.00018 0.00000 0.00000 52 4ZZ 0.00020 -0.00002 0.00021 0.00000 0.00000 53 4XY 0.00018 -0.00021 0.00048 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00092 -0.00043 55 4YZ 0.00000 0.00000 0.00000 0.00043 0.00034 56 6 H 1S 0.00071 -0.00027 0.00165 0.00000 0.00000 57 2S -0.00003 -0.00148 0.00561 0.00000 0.00000 58 3PX 0.00001 -0.00004 0.00004 0.00000 0.00000 59 3PY -0.00009 -0.00002 -0.00002 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00013 0.00012 61 7 N 1S 0.00302 0.00299 -0.00753 0.00000 0.00000 62 2S -0.00640 -0.00618 0.01635 0.00000 0.00000 63 2PX 0.00248 0.00956 -0.02636 0.00000 0.00000 64 2PY 0.01885 0.00482 -0.00023 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.02278 0.01368 66 3S -0.00559 -0.00641 0.01932 0.00000 0.00000 67 3PX 0.00001 0.00432 -0.01179 0.00000 0.00000 68 3PY 0.00837 0.00222 -0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.01703 0.01135 70 4XX -0.00047 -0.00008 -0.00058 0.00000 0.00000 71 4YY 0.00107 0.00014 -0.00008 0.00000 0.00000 72 4ZZ -0.00012 0.00019 -0.00048 0.00000 0.00000 73 4XY 0.00042 -0.00026 0.00032 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00025 75 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00008 76 8 H 1S 0.01037 0.00065 0.00535 0.00000 0.00000 77 2S 0.00830 0.00123 0.00029 0.00000 0.00000 78 3PX 0.00019 0.00028 -0.00080 0.00000 0.00000 79 3PY -0.00011 0.00014 -0.00068 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00072 0.00044 81 9 N 1S -0.00010 -0.00012 -0.00019 0.00000 0.00000 82 2S 0.00036 0.00010 0.00074 0.00000 0.00000 83 2PX 0.00145 -0.00063 -0.00032 0.00000 0.00000 84 2PY 0.00144 0.00037 -0.00133 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00012 -0.00007 86 3S -0.00053 0.00216 -0.00027 0.00000 0.00000 87 3PX 0.00152 -0.00072 -0.00105 0.00000 0.00000 88 3PY 0.00206 0.00042 -0.00136 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00086 0.00049 90 4XX 0.00010 -0.00006 -0.00027 0.00000 0.00000 91 4YY -0.00006 -0.00010 0.00016 0.00000 0.00000 92 4ZZ 0.00002 -0.00004 0.00007 0.00000 0.00000 93 4XY 0.00014 -0.00004 0.00024 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00026 95 4YZ 0.00000 0.00000 0.00000 0.00026 0.00029 96 10 H 1S 0.00014 -0.00036 -0.00065 0.00000 0.00000 97 2S -0.00036 -0.00017 -0.00151 0.00000 0.00000 98 3PX 0.00000 0.00002 -0.00012 0.00000 0.00000 99 3PY 0.00009 -0.00001 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 11 N 1S -0.01101 0.00299 0.00182 0.00000 0.00000 102 2S 0.02415 -0.00618 -0.00401 0.00000 0.00000 103 2PX 0.00125 0.00060 -0.02387 0.00000 0.00000 104 2PY 0.02690 -0.01069 -0.00270 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00046 -0.02657 106 3S 0.02599 -0.00641 -0.00173 0.00000 0.00000 107 3PX 0.00082 0.00023 -0.01122 0.00000 0.00000 108 3PY 0.01160 -0.00485 -0.00029 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00131 -0.02042 110 4XX -0.00070 0.00028 0.00027 0.00000 0.00000 111 4YY -0.00021 -0.00022 0.00009 0.00000 0.00000 112 4ZZ -0.00057 0.00019 -0.00018 0.00000 0.00000 113 4XY -0.00024 -0.00002 0.00123 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00014 115 4YZ 0.00000 0.00000 0.00000 0.00026 0.00007 116 12 H 1S -0.00112 0.00065 0.01301 0.00000 0.00000 117 2S -0.00527 0.00123 0.00933 0.00000 0.00000 118 3PX 0.00024 0.00002 0.00016 0.00000 0.00000 119 3PY 0.00098 -0.00031 0.00031 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00085 36 37 38 39 40 36 4 H 1S 0.21117 37 2S 0.22739 0.26854 38 3PX 0.00737 0.00703 0.00030 39 3PY -0.00425 -0.00406 -0.00016 0.00012 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 41 5 B 1S -0.00667 -0.00990 0.00008 0.00012 0.00000 42 2S 0.01332 0.02983 -0.00028 0.00005 0.00000 43 2PX -0.02189 -0.06269 0.00065 -0.00036 0.00000 44 2PY 0.01548 0.03641 0.00028 0.00020 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 46 3S 0.02015 0.02592 0.00038 -0.00031 0.00000 47 3PX -0.00483 -0.00531 -0.00017 -0.00002 0.00000 48 3PY 0.01238 0.02153 0.00003 -0.00029 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 50 4XX -0.00235 -0.00173 -0.00003 0.00016 0.00000 51 4YY 0.00071 -0.00003 -0.00001 -0.00009 0.00000 52 4ZZ -0.00027 -0.00148 0.00004 -0.00002 0.00000 53 4XY -0.00165 -0.00561 0.00004 0.00002 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 56 6 H 1S -0.00564 -0.01762 0.00031 0.00010 0.00000 57 2S -0.01762 -0.04100 0.00041 0.00042 0.00000 58 3PX -0.00031 -0.00041 -0.00001 0.00000 0.00000 59 3PY 0.00010 0.00042 0.00000 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00876 0.01323 -0.00049 -0.00048 0.00000 62 2S -0.02134 -0.02946 0.00079 0.00111 0.00000 63 2PX 0.04277 0.12295 -0.00207 -0.00059 0.00000 64 2PY -0.00297 -0.01476 0.00010 -0.00153 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 66 3S -0.03498 -0.04889 0.00055 0.00120 0.00000 67 3PX 0.01998 0.05758 -0.00091 -0.00018 0.00000 68 3PY -0.01129 -0.01571 -0.00039 -0.00044 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 70 4XX 0.00645 0.00722 0.00021 -0.00009 0.00000 71 4YY -0.00396 -0.00482 -0.00016 -0.00001 0.00000 72 4ZZ 0.00040 0.00102 -0.00004 0.00000 0.00000 73 4XY -0.00222 -0.00390 -0.00002 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 8 H 1S -0.01649 -0.02800 0.00004 -0.00049 0.00000 77 2S -0.00715 -0.01419 -0.00013 -0.00056 0.00000 78 3PX 0.00074 0.00303 -0.00008 -0.00001 0.00000 79 3PY 0.00028 0.00078 -0.00006 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 81 9 N 1S 0.00004 0.00098 0.00008 -0.00005 0.00000 82 2S 0.00001 -0.00326 -0.00012 0.00007 0.00000 83 2PX 0.00059 0.00916 0.00013 -0.00053 0.00000 84 2PY -0.00034 -0.00529 -0.00053 -0.00048 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 86 3S 0.00586 0.01239 -0.00020 0.00011 0.00000 87 3PX 0.00343 0.00708 0.00013 -0.00037 0.00000 88 3PY -0.00198 -0.00409 -0.00037 -0.00030 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 90 4XX 0.00027 0.00120 0.00000 0.00001 0.00000 91 4YY -0.00061 -0.00131 0.00000 0.00000 0.00000 92 4ZZ 0.00030 -0.00014 0.00003 -0.00002 0.00000 93 4XY -0.00088 -0.00251 0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 10 H 1S 0.00258 0.01148 0.00012 -0.00007 0.00000 97 2S 0.00326 0.01220 0.00004 -0.00002 0.00000 98 3PX 0.00022 0.00040 -0.00001 -0.00001 0.00000 99 3PY -0.00013 -0.00023 -0.00001 -0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 101 11 N 1S 0.00876 0.01323 0.00017 0.00066 0.00000 102 2S -0.02134 -0.02946 -0.00057 -0.00124 0.00000 103 2PX 0.02396 0.07426 -0.00145 0.00046 0.00000 104 2PY -0.03556 -0.09910 -0.00024 -0.00215 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 106 3S -0.03498 -0.04889 -0.00076 -0.00108 0.00000 107 3PX 0.01976 0.04239 -0.00031 -0.00004 0.00000 108 3PY -0.01166 -0.04201 0.00017 -0.00104 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 110 4XX 0.00031 0.00111 0.00000 0.00006 0.00000 111 4YY 0.00219 0.00129 0.00011 -0.00006 0.00000 112 4ZZ 0.00040 0.00102 -0.00002 0.00004 0.00000 113 4XY -0.00631 -0.00797 -0.00014 0.00015 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 12 H 1S -0.01649 -0.02800 0.00044 0.00022 0.00000 117 2S -0.00715 -0.01419 0.00041 0.00039 0.00000 118 3PX 0.00013 0.00083 0.00001 -0.00001 0.00000 119 3PY -0.00078 -0.00301 0.00004 -0.00010 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 41 42 43 44 45 41 5 B 1S 2.04689 42 2S -0.01024 0.20677 43 2PX -0.01006 0.00133 0.31594 44 2PY -0.00581 0.00077 0.00949 0.30498 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 46 3S -0.08815 0.10875 0.04037 0.02331 0.00000 47 3PX -0.02854 0.04366 0.04562 -0.00811 0.00000 48 3PY -0.01647 0.02521 -0.00811 0.05498 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 50 4XX -0.02058 0.00331 -0.00608 0.02370 0.00000 51 4YY -0.02053 0.00476 0.00274 -0.02563 0.00000 52 4ZZ -0.01325 -0.01271 0.00462 0.00267 0.00000 53 4XY -0.00005 -0.00145 0.02261 -0.00509 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00708 55 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00409 56 6 H 1S -0.07013 0.10329 0.19277 0.11129 0.00000 57 2S -0.04156 0.06311 0.22993 0.13275 0.00000 58 3PX 0.00327 -0.00547 -0.00528 -0.00445 0.00000 59 3PY 0.00189 -0.00316 -0.00445 -0.00014 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 61 7 N 1S 0.01774 -0.02449 0.05604 -0.02821 0.00000 62 2S -0.03363 0.04709 -0.12063 0.06078 0.00000 63 2PX -0.07807 0.14105 -0.23873 0.14477 0.00000 64 2PY 0.04177 -0.07093 0.13019 -0.05182 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 66 3S -0.04313 0.04675 -0.12999 0.04505 0.00000 67 3PX -0.04015 0.06391 -0.09777 0.04777 0.00000 68 3PY 0.02887 -0.03710 0.04808 -0.02856 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 70 4XX -0.00209 0.00379 0.00369 0.00508 0.00000 71 4YY 0.00176 -0.00323 0.00202 -0.00782 0.00000 72 4ZZ 0.00196 -0.00153 0.00210 -0.00048 0.00000 73 4XY 0.00129 -0.00321 0.00429 0.00298 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00225 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00164 76 8 H 1S 0.01391 -0.02702 0.03340 -0.02451 0.00000 77 2S 0.01362 -0.02178 0.04207 -0.03255 0.00000 78 3PX -0.00154 0.00418 -0.00698 0.00577 0.00000 79 3PY 0.00004 -0.00036 0.00150 -0.00248 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 81 9 N 1S 0.01774 -0.02449 0.00359 0.06264 0.00000 82 2S -0.03363 0.04709 -0.00768 -0.13485 0.00000 83 2PX -0.00286 0.00909 0.02051 -0.01949 0.00000 84 2PY -0.08849 0.15762 -0.00490 -0.31107 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 86 3S -0.04313 0.04675 -0.02598 -0.13510 0.00000 87 3PX 0.00493 -0.00018 -0.00436 -0.00585 0.00000 88 3PY -0.04920 0.07390 -0.00616 -0.12198 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 90 4XX 0.00176 -0.00389 0.00079 0.00607 0.00000 91 4YY -0.00210 0.00444 -0.00030 0.00023 0.00000 92 4ZZ 0.00196 -0.00153 0.00063 0.00206 0.00000 93 4XY -0.00128 0.00190 0.00837 -0.00139 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00030 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 96 10 H 1S 0.01391 -0.02702 -0.00453 0.04118 0.00000 97 2S 0.01362 -0.02178 -0.00715 0.05271 0.00000 98 3PX -0.00073 0.00178 -0.00046 -0.00226 0.00000 99 3PY -0.00135 0.00380 0.00200 -0.00900 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 101 11 N 1S -0.00266 0.00622 -0.00568 -0.00328 0.00000 102 2S 0.00632 -0.01020 0.01092 0.00631 0.00000 103 2PX 0.00632 -0.00997 0.00637 0.01689 0.00000 104 2PY 0.00365 -0.00575 0.01689 -0.01314 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07078 106 3S 0.00987 -0.04042 0.03768 0.02176 0.00000 107 3PX 0.00279 -0.01088 -0.00292 0.01999 0.00000 108 3PY 0.00161 -0.00628 0.01999 -0.02600 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06696 110 4XX 0.00049 0.00045 -0.00158 0.00098 0.00000 111 4YY -0.00001 0.00161 -0.00088 -0.00240 0.00000 112 4ZZ 0.00018 0.00098 -0.00002 -0.00001 0.00000 113 4XY 0.00050 -0.00116 0.00149 -0.00040 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00138 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 116 12 H 1S -0.00222 0.00161 -0.00373 -0.00216 0.00000 117 2S -0.00216 0.00189 -0.00379 -0.00219 0.00000 118 3PX -0.00017 0.00012 -0.00020 -0.00016 0.00000 119 3PY -0.00010 0.00007 -0.00016 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 46 47 48 49 50 46 3S 0.07624 47 3PX 0.02570 0.02303 48 3PY 0.01484 0.00213 0.02057 49 3PZ 0.00000 0.00000 0.00000 0.03347 50 4XX 0.00383 -0.00133 0.00252 0.00000 0.00350 51 4YY 0.00022 0.00246 -0.00187 0.00000 -0.00263 52 4ZZ -0.00488 -0.00195 -0.00113 0.00000 0.00000 53 4XY 0.00361 0.00000 -0.00219 0.00000 -0.00046 54 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 56 6 H 1S 0.08996 0.04216 0.02434 0.00000 0.00849 57 2S 0.07576 0.03122 0.01802 0.00000 0.01105 58 3PX -0.00381 -0.00195 -0.00133 0.00000 -0.00033 59 3PY -0.00220 -0.00133 -0.00041 0.00000 0.00007 60 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 61 7 N 1S 0.00421 -0.00225 0.00132 0.00000 -0.00816 62 2S -0.01332 0.00398 -0.00389 0.00000 0.01798 63 2PX 0.05760 0.00076 0.08170 0.00000 0.00469 64 2PY -0.05244 0.02556 0.00577 0.00000 -0.02542 65 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 66 3S -0.01799 0.00651 -0.00645 0.00000 0.01720 67 3PX 0.02539 0.00513 0.03114 0.00000 0.00107 68 3PY -0.02806 0.00841 0.00051 0.00000 -0.01141 69 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 70 4XX 0.00406 0.00032 0.00110 0.00000 0.00054 71 4YY -0.00280 0.00036 -0.00062 0.00000 -0.00129 72 4ZZ 0.00057 -0.00067 0.00004 0.00000 -0.00024 73 4XY -0.00105 -0.00025 -0.00020 0.00000 0.00030 74 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00086 0.00000 76 8 H 1S -0.03793 0.01662 0.00041 0.00000 -0.01030 77 2S -0.02010 0.01075 0.00039 0.00000 -0.01008 78 3PX 0.00176 -0.00002 0.00278 0.00000 0.00023 79 3PY 0.00172 -0.00086 -0.00013 0.00000 -0.00021 80 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 81 9 N 1S 0.00421 0.00002 -0.00261 0.00000 0.00587 82 2S -0.01332 -0.00138 0.00540 0.00000 -0.01257 83 2PX -0.01662 0.05097 -0.00343 0.00000 -0.00334 84 2PY 0.07610 0.05272 -0.04443 0.00000 -0.02170 85 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 86 3S -0.01799 -0.00233 0.00886 0.00000 -0.01439 87 3PX -0.01161 0.01879 0.00052 0.00000 -0.00129 88 3PY 0.03602 0.02325 -0.01315 0.00000 -0.00917 89 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 90 4XX -0.00188 -0.00022 0.00031 0.00000 0.00046 91 4YY 0.00314 0.00097 0.00003 0.00000 0.00030 92 4ZZ 0.00057 -0.00030 -0.00060 0.00000 0.00021 93 4XY 0.00290 0.00059 -0.00050 0.00000 -0.00016 94 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 96 10 H 1S -0.03793 0.00867 0.01419 0.00000 0.00119 97 2S -0.02010 0.00571 0.00912 0.00000 0.00349 98 3PX 0.00237 0.00073 -0.00130 0.00000 -0.00002 99 3PY 0.00066 0.00235 -0.00088 0.00000 -0.00079 100 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 101 11 N 1S 0.00056 -0.00134 -0.00078 0.00000 0.00009 102 2S -0.00029 0.00363 0.00210 0.00000 -0.00037 103 2PX -0.00940 0.01643 -0.00190 0.00000 0.00086 104 2PY -0.00543 -0.00190 0.01862 0.00000 -0.00178 105 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 106 3S -0.01693 0.00202 0.00116 0.00000 -0.00026 107 3PX -0.00683 0.00447 0.00237 0.00000 0.00083 108 3PY -0.00394 0.00237 0.00174 0.00000 -0.00247 109 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 110 4XX -0.00004 -0.00114 0.00034 0.00000 0.00008 111 4YY 0.00106 0.00049 -0.00072 0.00000 0.00007 112 4ZZ 0.00020 0.00042 0.00024 0.00000 -0.00005 113 4XY -0.00110 -0.00048 -0.00095 0.00000 0.00030 114 4XZ 0.00000 0.00000 0.00000 0.00072 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00042 0.00000 116 12 H 1S 0.00520 -0.00896 -0.00517 0.00000 0.00079 117 2S 0.00413 -0.00817 -0.00472 0.00000 0.00115 118 3PX 0.00047 0.00018 -0.00049 0.00000 -0.00002 119 3PY 0.00027 -0.00049 0.00074 0.00000 -0.00010 120 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 51 52 53 54 55 51 4YY 0.00350 52 4ZZ -0.00041 0.00100 53 4XY 0.00047 0.00041 0.00347 54 4XZ 0.00000 0.00000 0.00000 0.00093 55 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00145 56 6 H 1S -0.00505 -0.00228 0.01354 0.00000 0.00000 57 2S -0.00866 0.00059 0.01971 0.00000 0.00000 58 3PX 0.00014 0.00021 -0.00017 0.00000 0.00000 59 3PY -0.00018 0.00012 -0.00027 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00012 -0.00007 61 7 N 1S 0.00302 0.00299 0.00753 0.00000 0.00000 62 2S -0.00640 -0.00618 -0.01635 0.00000 0.00000 63 2PX -0.00248 -0.00956 -0.02636 0.00000 0.00000 64 2PY 0.01885 0.00482 0.00023 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.02278 0.01368 66 3S -0.00559 -0.00641 -0.01932 0.00000 0.00000 67 3PX -0.00001 -0.00432 -0.01179 0.00000 0.00000 68 3PY 0.00837 0.00222 0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.01703 0.01135 70 4XX -0.00047 -0.00008 0.00058 0.00000 0.00000 71 4YY 0.00107 0.00014 0.00008 0.00000 0.00000 72 4ZZ -0.00012 0.00019 0.00048 0.00000 0.00000 73 4XY -0.00042 0.00026 0.00032 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00025 75 4YZ 0.00000 0.00000 0.00000 0.00014 0.00008 76 8 H 1S 0.01037 0.00065 -0.00535 0.00000 0.00000 77 2S 0.00830 0.00123 -0.00029 0.00000 0.00000 78 3PX -0.00019 -0.00028 -0.00080 0.00000 0.00000 79 3PY -0.00011 0.00014 0.00068 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00072 0.00044 81 9 N 1S -0.01101 0.00299 -0.00182 0.00000 0.00000 82 2S 0.02415 -0.00618 0.00401 0.00000 0.00000 83 2PX -0.00125 -0.00060 -0.02387 0.00000 0.00000 84 2PY 0.02690 -0.01069 0.00270 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00046 -0.02657 86 3S 0.02599 -0.00641 0.00173 0.00000 0.00000 87 3PX -0.00082 -0.00023 -0.01122 0.00000 0.00000 88 3PY 0.01160 -0.00485 0.00029 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00131 -0.02042 90 4XX -0.00070 0.00028 -0.00027 0.00000 0.00000 91 4YY -0.00021 -0.00022 -0.00009 0.00000 0.00000 92 4ZZ -0.00057 0.00019 0.00018 0.00000 0.00000 93 4XY 0.00024 0.00002 0.00123 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00001 0.00014 95 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00007 96 10 H 1S -0.00112 0.00065 -0.01301 0.00000 0.00000 97 2S -0.00527 0.00123 -0.00933 0.00000 0.00000 98 3PX -0.00024 -0.00002 0.00016 0.00000 0.00000 99 3PY 0.00098 -0.00031 -0.00031 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00085 101 11 N 1S -0.00010 -0.00012 0.00019 0.00000 0.00000 102 2S 0.00036 0.00010 -0.00074 0.00000 0.00000 103 2PX -0.00145 0.00063 -0.00032 0.00000 0.00000 104 2PY 0.00144 0.00037 0.00133 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00012 -0.00007 106 3S -0.00053 0.00216 0.00027 0.00000 0.00000 107 3PX -0.00152 0.00072 -0.00105 0.00000 0.00000 108 3PY 0.00206 0.00042 0.00136 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00086 0.00049 110 4XX 0.00010 -0.00006 0.00027 0.00000 0.00000 111 4YY -0.00006 -0.00010 -0.00016 0.00000 0.00000 112 4ZZ 0.00002 -0.00004 -0.00007 0.00000 0.00000 113 4XY -0.00014 0.00004 0.00024 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00026 115 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00029 116 12 H 1S 0.00014 -0.00036 0.00065 0.00000 0.00000 117 2S -0.00036 -0.00017 0.00151 0.00000 0.00000 118 3PX 0.00000 -0.00002 -0.00012 0.00000 0.00000 119 3PY 0.00009 -0.00001 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 56 57 58 59 60 56 6 H 1S 0.21117 57 2S 0.22739 0.26854 58 3PX -0.00737 -0.00703 0.00030 59 3PY -0.00425 -0.00406 0.00016 0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 7 N 1S 0.00876 0.01323 0.00049 -0.00048 0.00000 62 2S -0.02134 -0.02946 -0.00079 0.00111 0.00000 63 2PX -0.04277 -0.12295 -0.00207 0.00059 0.00000 64 2PY -0.00297 -0.01476 -0.00010 -0.00153 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 66 3S -0.03498 -0.04889 -0.00055 0.00120 0.00000 67 3PX -0.01998 -0.05758 -0.00091 0.00018 0.00000 68 3PY -0.01129 -0.01571 0.00039 -0.00044 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 70 4XX 0.00645 0.00722 -0.00021 -0.00009 0.00000 71 4YY -0.00396 -0.00482 0.00016 -0.00001 0.00000 72 4ZZ 0.00040 0.00102 0.00004 0.00000 0.00000 73 4XY 0.00222 0.00390 -0.00002 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 8 H 1S -0.01649 -0.02800 -0.00004 -0.00049 0.00000 77 2S -0.00715 -0.01419 0.00013 -0.00056 0.00000 78 3PX -0.00074 -0.00303 -0.00008 0.00001 0.00000 79 3PY 0.00028 0.00078 0.00006 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 81 9 N 1S 0.00876 0.01323 -0.00017 0.00066 0.00000 82 2S -0.02134 -0.02946 0.00057 -0.00124 0.00000 83 2PX -0.02396 -0.07426 -0.00145 -0.00046 0.00000 84 2PY -0.03556 -0.09910 0.00024 -0.00215 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 86 3S -0.03498 -0.04889 0.00076 -0.00108 0.00000 87 3PX -0.01976 -0.04239 -0.00031 0.00004 0.00000 88 3PY -0.01166 -0.04201 -0.00017 -0.00104 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 90 4XX 0.00031 0.00111 0.00000 0.00006 0.00000 91 4YY 0.00219 0.00129 -0.00011 -0.00006 0.00000 92 4ZZ 0.00040 0.00102 0.00002 0.00004 0.00000 93 4XY 0.00631 0.00797 -0.00014 -0.00015 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 96 10 H 1S -0.01649 -0.02800 -0.00044 0.00022 0.00000 97 2S -0.00715 -0.01419 -0.00041 0.00039 0.00000 98 3PX -0.00013 -0.00083 0.00001 0.00001 0.00000 99 3PY -0.00078 -0.00301 -0.00004 -0.00010 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 101 11 N 1S 0.00004 0.00098 -0.00008 -0.00005 0.00000 102 2S 0.00001 -0.00326 0.00012 0.00007 0.00000 103 2PX -0.00059 -0.00916 0.00013 0.00053 0.00000 104 2PY -0.00034 -0.00529 0.00053 -0.00048 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 106 3S 0.00586 0.01239 0.00020 0.00011 0.00000 107 3PX -0.00343 -0.00708 0.00013 0.00037 0.00000 108 3PY -0.00198 -0.00409 0.00037 -0.00030 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 110 4XX 0.00027 0.00120 0.00000 0.00001 0.00000 111 4YY -0.00061 -0.00131 0.00000 0.00000 0.00000 112 4ZZ 0.00030 -0.00014 -0.00003 -0.00002 0.00000 113 4XY 0.00088 0.00251 0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S 0.00258 0.01148 -0.00012 -0.00007 0.00000 117 2S 0.00326 0.01220 -0.00004 -0.00002 0.00000 118 3PX -0.00022 -0.00040 -0.00001 0.00001 0.00000 119 3PY -0.00013 -0.00023 0.00001 -0.00002 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 61 62 63 64 65 61 7 N 1S 2.06025 62 2S -0.11559 0.38289 63 2PX 0.00000 0.00000 0.55386 64 2PY 0.01079 -0.02370 0.00000 0.49049 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 66 3S -0.18118 0.39139 0.00000 -0.02615 0.00000 67 3PX 0.00000 0.00000 0.22747 0.00000 0.00000 68 3PY 0.00449 -0.01043 0.00000 0.21451 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.43239 70 4XX -0.01528 -0.00461 0.00000 -0.00845 0.00000 71 4YY -0.01435 -0.00542 0.00000 0.01526 0.00000 72 4ZZ -0.01098 -0.01246 0.00000 -0.00495 0.00000 73 4XY 0.00000 0.00000 -0.00611 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00292 76 8 H 1S -0.05466 0.11136 0.00000 0.29182 0.00000 77 2S -0.00410 0.00499 0.00000 0.19216 0.00000 78 3PX 0.00000 0.00000 0.01743 0.00000 0.00000 79 3PY 0.00824 -0.01648 0.00000 -0.01163 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.01815 81 9 N 1S -0.00317 0.00720 0.00517 -0.01266 0.00000 82 2S 0.00720 -0.01574 -0.01638 0.02812 0.00000 83 2PX -0.00838 0.01616 0.01752 -0.01586 0.00000 84 2PY 0.01081 -0.02824 -0.01915 0.03774 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 86 3S 0.00590 -0.01321 0.01922 0.05892 0.00000 87 3PX -0.00434 0.00874 0.01942 -0.00886 0.00000 88 3PY 0.00398 -0.01135 0.01936 0.02991 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 90 4XX -0.00031 0.00065 -0.00079 -0.00099 0.00000 91 4YY -0.00121 0.00220 0.00203 -0.00375 0.00000 92 4ZZ 0.00012 -0.00015 -0.00130 0.00038 0.00000 93 4XY 0.00175 -0.00360 -0.00703 0.00306 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00658 96 10 H 1S -0.00720 0.01598 0.02143 -0.01990 0.00000 97 2S -0.00582 0.01273 0.02453 -0.02727 0.00000 98 3PX -0.00007 -0.00001 0.00016 0.00028 0.00000 99 3PY 0.00049 -0.00115 -0.00205 0.00150 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 101 11 N 1S -0.00317 0.00720 -0.00517 -0.01266 0.00000 102 2S 0.00720 -0.01574 0.01638 0.02812 0.00000 103 2PX 0.00838 -0.01616 0.01752 0.01586 0.00000 104 2PY 0.01081 -0.02824 0.01915 0.03774 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 106 3S 0.00590 -0.01321 -0.01922 0.05892 0.00000 107 3PX 0.00434 -0.00874 0.01942 0.00886 0.00000 108 3PY 0.00398 -0.01135 -0.01936 0.02991 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 110 4XX -0.00031 0.00065 0.00079 -0.00099 0.00000 111 4YY -0.00121 0.00220 -0.00203 -0.00375 0.00000 112 4ZZ 0.00012 -0.00015 0.00130 0.00038 0.00000 113 4XY -0.00175 0.00360 -0.00703 -0.00306 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00059 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00658 116 12 H 1S -0.00720 0.01598 -0.02143 -0.01990 0.00000 117 2S -0.00582 0.01273 -0.02453 -0.02727 0.00000 118 3PX 0.00007 0.00001 0.00016 -0.00028 0.00000 119 3PY 0.00049 -0.00115 0.00205 0.00150 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 66 67 68 69 70 66 3S 0.41238 67 3PX 0.00000 0.09701 68 3PY -0.01221 0.00000 0.09538 69 3PZ 0.00000 0.00000 0.00000 0.32849 70 4XX -0.00542 0.00000 -0.00420 0.00000 0.00075 71 4YY -0.00450 0.00000 0.00711 0.00000 -0.00033 72 4ZZ -0.01232 0.00000 -0.00211 0.00000 0.00036 73 4XY 0.00000 -0.00295 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00194 0.00000 76 8 H 1S 0.11439 0.00000 0.12848 0.00000 -0.00699 77 2S 0.00484 0.00000 0.08482 0.00000 -0.00383 78 3PX 0.00000 0.00702 0.00000 0.00000 0.00000 79 3PY -0.01669 0.00000 -0.00503 0.00000 0.00034 80 3PZ 0.00000 0.00000 0.00000 0.01374 0.00000 81 9 N 1S 0.00590 0.00128 -0.00574 0.00000 0.00033 82 2S -0.01321 -0.00546 0.01324 0.00000 -0.00089 83 2PX 0.06064 0.03184 -0.01603 0.00000 -0.00264 84 2PY -0.01282 0.01219 0.01749 0.00000 -0.00304 85 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 86 3S -0.01046 0.01042 0.02661 0.00000 -0.00156 87 3PX 0.02826 0.01767 -0.00756 0.00000 -0.00131 88 3PY -0.00428 0.01494 0.01341 0.00000 -0.00155 89 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 90 4XX 0.00019 0.00000 -0.00045 0.00000 0.00007 91 4YY 0.00268 0.00071 -0.00172 0.00000 0.00004 92 4ZZ -0.00045 -0.00080 0.00019 0.00000 0.00002 93 4XY -0.00482 -0.00338 0.00138 0.00000 0.00016 94 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 96 10 H 1S 0.03461 0.01690 -0.01304 0.00000 -0.00071 97 2S 0.02305 0.01567 -0.01464 0.00000 -0.00004 98 3PX -0.00036 0.00032 0.00023 0.00000 -0.00001 99 3PY 0.00013 0.00019 0.00045 0.00000 -0.00011 100 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 101 11 N 1S 0.00590 -0.00128 -0.00574 0.00000 0.00033 102 2S -0.01321 0.00546 0.01324 0.00000 -0.00089 103 2PX -0.06064 0.03184 0.01603 0.00000 0.00264 104 2PY -0.01282 -0.01219 0.01749 0.00000 -0.00304 105 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 106 3S -0.01046 -0.01042 0.02661 0.00000 -0.00156 107 3PX -0.02826 0.01767 0.00756 0.00000 0.00131 108 3PY -0.00428 -0.01494 0.01341 0.00000 -0.00155 109 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 110 4XX 0.00019 0.00000 -0.00045 0.00000 0.00007 111 4YY 0.00268 -0.00071 -0.00172 0.00000 0.00004 112 4ZZ -0.00045 0.00080 0.00019 0.00000 0.00002 113 4XY 0.00482 -0.00338 -0.00138 0.00000 -0.00016 114 4XZ 0.00000 0.00000 0.00000 -0.00078 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 116 12 H 1S 0.03461 -0.01690 -0.01304 0.00000 -0.00071 117 2S 0.02305 -0.01567 -0.01464 0.00000 -0.00004 118 3PX 0.00036 0.00032 -0.00023 0.00000 0.00001 119 3PY 0.00013 -0.00019 0.00045 0.00000 -0.00011 120 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 71 72 73 74 75 71 4YY 0.00093 72 4ZZ 0.00010 0.00060 73 4XY 0.00000 0.00000 0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00011 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 76 8 H 1S 0.00830 -0.00703 0.00000 0.00000 0.00000 77 2S 0.00642 -0.00251 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 79 3PY -0.00013 0.00066 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 81 9 N 1S -0.00185 0.00012 0.00132 0.00000 0.00000 82 2S 0.00374 -0.00015 -0.00258 0.00000 0.00000 83 2PX -0.00085 -0.00032 0.00006 0.00000 0.00000 84 2PY 0.00647 -0.00132 -0.00572 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00599 -0.00278 86 3S 0.00443 -0.00045 -0.00366 0.00000 0.00000 87 3PX -0.00020 -0.00023 0.00012 0.00000 0.00000 88 3PY 0.00325 -0.00079 -0.00243 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00473 -0.00183 90 4XX -0.00014 0.00002 0.00014 0.00000 0.00000 91 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 92 4ZZ -0.00004 0.00000 0.00007 0.00000 0.00000 93 4XY 0.00009 0.00006 0.00009 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00003 0.00004 95 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00003 96 10 H 1S -0.00139 0.00016 0.00071 0.00000 0.00000 97 2S -0.00184 0.00025 0.00079 0.00000 0.00000 98 3PX 0.00003 -0.00003 -0.00006 0.00000 0.00000 99 3PY 0.00018 -0.00002 -0.00013 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00019 -0.00009 101 11 N 1S -0.00185 0.00012 -0.00132 0.00000 0.00000 102 2S 0.00374 -0.00015 0.00258 0.00000 0.00000 103 2PX 0.00085 0.00032 0.00006 0.00000 0.00000 104 2PY 0.00647 -0.00132 0.00572 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00599 -0.00278 106 3S 0.00443 -0.00045 0.00366 0.00000 0.00000 107 3PX 0.00020 0.00023 0.00012 0.00000 0.00000 108 3PY 0.00325 -0.00079 0.00243 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00473 -0.00183 110 4XX -0.00014 0.00002 -0.00014 0.00000 0.00000 111 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 112 4ZZ -0.00004 0.00000 -0.00007 0.00000 0.00000 113 4XY -0.00009 -0.00006 0.00009 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00004 115 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 116 12 H 1S -0.00139 0.00016 -0.00071 0.00000 0.00000 117 2S -0.00184 0.00025 -0.00079 0.00000 0.00000 118 3PX -0.00003 0.00003 -0.00006 0.00000 0.00000 119 3PY 0.00018 -0.00002 0.00013 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00019 -0.00009 76 77 78 79 80 76 8 H 1S 0.21648 77 2S 0.12062 0.07787 78 3PX 0.00000 0.00000 0.00056 79 3PY -0.01246 -0.00510 0.00000 0.00105 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 81 9 N 1S -0.00720 -0.00582 0.00039 -0.00031 0.00000 82 2S 0.01598 0.01273 -0.00101 0.00057 0.00000 83 2PX -0.00652 -0.01135 0.00040 0.00015 0.00000 84 2PY 0.02851 0.03488 -0.00218 0.00126 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 86 3S 0.03461 0.02305 -0.00006 -0.00038 0.00000 87 3PX -0.00284 -0.00485 0.00060 0.00007 0.00000 88 3PY 0.02115 0.02089 0.00003 0.00017 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 90 4XX -0.00069 -0.00079 0.00000 -0.00003 0.00000 91 4YY -0.00141 -0.00108 0.00007 0.00001 0.00000 92 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 93 4XY 0.00070 0.00130 -0.00021 0.00007 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 96 10 H 1S -0.01099 -0.01575 0.00088 -0.00005 0.00000 97 2S -0.01575 -0.01597 0.00098 0.00011 0.00000 98 3PX 0.00039 0.00059 -0.00002 -0.00001 0.00000 99 3PY 0.00079 0.00079 -0.00010 0.00005 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 101 11 N 1S -0.00720 -0.00582 -0.00039 -0.00031 0.00000 102 2S 0.01598 0.01273 0.00101 0.00057 0.00000 103 2PX 0.00652 0.01135 0.00040 -0.00015 0.00000 104 2PY 0.02851 0.03488 0.00218 0.00126 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 106 3S 0.03461 0.02305 0.00006 -0.00038 0.00000 107 3PX 0.00284 0.00485 0.00060 -0.00007 0.00000 108 3PY 0.02115 0.02089 -0.00003 0.00017 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 110 4XX -0.00069 -0.00079 0.00000 -0.00003 0.00000 111 4YY -0.00141 -0.00108 -0.00007 0.00001 0.00000 112 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 113 4XY -0.00070 -0.00130 -0.00021 -0.00007 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 12 H 1S -0.01099 -0.01575 -0.00088 -0.00005 0.00000 117 2S -0.01575 -0.01597 -0.00098 0.00011 0.00000 118 3PX -0.00039 -0.00059 -0.00002 0.00001 0.00000 119 3PY 0.00079 0.00079 0.00010 0.00005 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 81 82 83 84 85 81 9 N 1S 2.06025 82 2S -0.11559 0.38289 83 2PX 0.00934 -0.02052 0.50633 84 2PY -0.00539 0.01185 0.02744 0.53802 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 86 3S -0.18118 0.39139 -0.02265 0.01307 0.00000 87 3PX 0.00389 -0.00903 0.21775 0.00561 0.00000 88 3PY -0.00225 0.00521 0.00561 0.22423 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.43239 90 4XX -0.01458 -0.00522 0.00579 -0.00863 0.00000 91 4YY -0.01505 -0.00481 0.00010 0.00523 0.00000 92 4ZZ -0.01098 -0.01246 -0.00429 0.00247 0.00000 93 4XY -0.00046 0.00040 -0.01179 0.00328 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00253 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 96 10 H 1S -0.05466 0.11136 0.25272 -0.14591 0.00000 97 2S -0.00410 0.00499 0.16641 -0.09608 0.00000 98 3PX 0.00714 -0.01427 -0.00436 0.01258 0.00000 99 3PY -0.00412 0.00824 0.01258 0.01017 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.01815 101 11 N 1S -0.00317 0.00720 -0.01355 0.00185 0.00000 102 2S 0.00720 -0.01574 0.03254 0.00013 0.00000 103 2PX 0.01355 -0.03254 0.04785 0.00165 0.00000 104 2PY 0.00185 0.00013 -0.00165 0.00742 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 106 3S 0.00590 -0.01321 0.04142 -0.04610 0.00000 107 3PX 0.00561 -0.01420 0.02274 -0.02128 0.00000 108 3PY 0.00177 -0.00189 0.00694 0.02659 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 110 4XX -0.00230 0.00452 -0.00793 -0.00303 0.00000 111 4YY 0.00078 -0.00166 0.00321 0.00433 0.00000 112 4ZZ 0.00012 -0.00015 0.00098 0.00094 0.00000 113 4XY -0.00043 0.00103 -0.00118 -0.00175 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00540 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00380 116 12 H 1S -0.00720 0.01598 -0.02795 -0.00861 0.00000 117 2S -0.00582 0.01273 -0.03589 -0.00761 0.00000 118 3PX 0.00046 -0.00099 0.00192 0.00103 0.00000 119 3PY -0.00019 0.00059 -0.00130 -0.00027 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 86 87 88 89 90 86 3S 0.41238 87 3PX -0.01058 0.09579 88 3PY 0.00611 0.00071 0.09661 89 3PZ 0.00000 0.00000 0.00000 0.32849 90 4XX -0.00473 0.00260 -0.00405 0.00000 0.00058 91 4YY -0.00519 -0.00009 0.00260 0.00000 -0.00003 92 4ZZ -0.01232 -0.00183 0.00105 0.00000 0.00016 93 4XY -0.00046 -0.00563 0.00155 0.00000 -0.00024 94 4XZ 0.00000 0.00000 0.00000 -0.00168 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 96 10 H 1S 0.11439 0.11127 -0.06424 0.00000 0.00448 97 2S 0.00484 0.07345 -0.04241 0.00000 0.00385 98 3PX -0.01446 -0.00201 0.00522 0.00000 -0.00006 99 3PY 0.00835 0.00522 0.00401 0.00000 -0.00009 100 3PZ 0.00000 0.00000 0.00000 0.01374 0.00000 101 11 N 1S 0.00590 -0.00561 0.00177 0.00000 -0.00230 102 2S -0.01321 0.01420 -0.00189 0.00000 0.00452 103 2PX -0.04142 0.02274 -0.00694 0.00000 0.00793 104 2PY -0.04610 0.02128 0.02659 0.00000 -0.00303 105 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 106 3S -0.01046 0.01784 -0.02233 0.00000 0.00567 107 3PX -0.01784 0.01128 -0.01125 0.00000 0.00364 108 3PY -0.02233 0.01125 0.01980 0.00000 -0.00144 109 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 110 4XX 0.00567 -0.00364 -0.00144 0.00000 -0.00014 111 4YY -0.00280 0.00141 0.00191 0.00000 -0.00013 112 4ZZ -0.00045 0.00057 0.00060 0.00000 -0.00008 113 4XY 0.00116 -0.00072 -0.00113 0.00000 -0.00008 114 4XZ 0.00000 0.00000 0.00000 0.00395 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.00318 0.00000 116 12 H 1S 0.03461 -0.01974 -0.00811 0.00000 -0.00175 117 2S 0.02305 -0.02052 -0.00625 0.00000 -0.00198 118 3PX 0.00030 0.00023 -0.00014 0.00000 0.00015 119 3PY 0.00024 -0.00018 0.00053 0.00000 -0.00016 120 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 91 92 93 94 95 91 4YY 0.00049 92 4ZZ 0.00030 0.00060 93 4XY 0.00015 0.00013 0.00065 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 0.00003 0.00010 96 10 H 1S -0.00317 -0.00703 -0.00765 0.00000 0.00000 97 2S -0.00127 -0.00251 -0.00512 0.00000 0.00000 98 3PX 0.00025 0.00057 0.00017 0.00000 0.00000 99 3PY -0.00002 -0.00033 -0.00018 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00004 101 11 N 1S 0.00078 0.00012 0.00043 0.00000 0.00000 102 2S -0.00166 -0.00015 -0.00103 0.00000 0.00000 103 2PX -0.00321 -0.00098 -0.00118 0.00000 0.00000 104 2PY 0.00433 0.00094 0.00175 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00540 -0.00380 106 3S -0.00280 -0.00045 -0.00116 0.00000 0.00000 107 3PX -0.00141 -0.00057 -0.00072 0.00000 0.00000 108 3PY 0.00191 0.00060 0.00113 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00395 -0.00318 110 4XX -0.00013 -0.00008 0.00008 0.00000 0.00000 111 4YY 0.00025 0.00005 0.00004 0.00000 0.00000 112 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 113 4XY -0.00004 0.00000 -0.00002 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 12 H 1S -0.00034 0.00016 -0.00001 0.00000 0.00000 117 2S 0.00011 0.00025 0.00050 0.00000 0.00000 118 3PX -0.00010 0.00000 -0.00008 0.00000 0.00000 119 3PY 0.00011 0.00004 0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00017 -0.00012 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.12062 0.07787 98 3PX -0.01079 -0.00442 0.00093 99 3PY 0.00623 0.00255 -0.00021 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S -0.00720 -0.00582 -0.00046 -0.00019 0.00000 102 2S 0.01598 0.01273 0.00099 0.00059 0.00000 103 2PX 0.02795 0.03589 0.00192 0.00130 0.00000 104 2PY -0.00861 -0.00761 -0.00103 -0.00027 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 106 3S 0.03461 0.02305 -0.00030 0.00024 0.00000 107 3PX 0.01974 0.02052 0.00023 0.00018 0.00000 108 3PY -0.00811 -0.00625 0.00014 0.00053 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 110 4XX -0.00175 -0.00198 -0.00015 -0.00016 0.00000 111 4YY -0.00034 0.00011 0.00010 0.00011 0.00000 112 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 113 4XY 0.00001 -0.00050 -0.00008 -0.00003 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 116 12 H 1S -0.01099 -0.01575 -0.00049 -0.00074 0.00000 117 2S -0.01575 -0.01597 -0.00039 -0.00091 0.00000 118 3PX 0.00049 0.00039 0.00008 0.00005 0.00000 119 3PY -0.00074 -0.00091 -0.00005 -0.00005 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.11559 0.38289 103 2PX -0.00934 0.02052 0.50633 104 2PY -0.00539 0.01185 -0.02744 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 106 3S -0.18118 0.39139 0.02265 0.01307 0.00000 107 3PX -0.00389 0.00903 0.21775 -0.00561 0.00000 108 3PY -0.00225 0.00521 -0.00561 0.22423 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.43239 110 4XX -0.01458 -0.00522 -0.00579 -0.00863 0.00000 111 4YY -0.01505 -0.00481 -0.00010 0.00523 0.00000 112 4ZZ -0.01098 -0.01246 0.00429 0.00247 0.00000 113 4XY 0.00046 -0.00040 -0.01179 -0.00328 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00253 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 116 12 H 1S -0.05466 0.11136 -0.25272 -0.14591 0.00000 117 2S -0.00410 0.00499 -0.16641 -0.09608 0.00000 118 3PX -0.00714 0.01427 -0.00436 -0.01258 0.00000 119 3PY -0.00412 0.00824 -0.01258 0.01017 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.01815 106 107 108 109 110 106 3S 0.41238 107 3PX 0.01058 0.09579 108 3PY 0.00611 -0.00071 0.09661 109 3PZ 0.00000 0.00000 0.00000 0.32849 110 4XX -0.00473 -0.00260 -0.00405 0.00000 0.00058 111 4YY -0.00519 0.00009 0.00260 0.00000 -0.00003 112 4ZZ -0.01232 0.00183 0.00105 0.00000 0.00016 113 4XY 0.00046 -0.00563 -0.00155 0.00000 0.00024 114 4XZ 0.00000 0.00000 0.00000 0.00168 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 116 12 H 1S 0.11439 -0.11127 -0.06424 0.00000 0.00448 117 2S 0.00484 -0.07345 -0.04241 0.00000 0.00385 118 3PX 0.01446 -0.00201 -0.00522 0.00000 0.00006 119 3PY 0.00835 -0.00522 0.00401 0.00000 -0.00009 120 3PZ 0.00000 0.00000 0.00000 0.01374 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00030 0.00060 113 4XY -0.00015 -0.00013 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00010 116 12 H 1S -0.00317 -0.00703 0.00765 0.00000 0.00000 117 2S -0.00127 -0.00251 0.00512 0.00000 0.00000 118 3PX -0.00025 -0.00057 0.00017 0.00000 0.00000 119 3PY -0.00002 -0.00033 0.00018 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00008 0.00004 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.12062 0.07787 118 3PX 0.01079 0.00442 0.00093 119 3PY 0.00623 0.00255 0.00021 0.00068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04689 2 2S -0.00228 0.20677 3 2PX 0.00000 0.00000 0.29950 4 2PY 0.00000 0.00000 0.00000 0.32142 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 6 3S -0.01752 0.09219 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02553 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 10 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 11 4YY -0.00188 0.00187 0.00000 0.00000 0.00000 12 4ZZ -0.00121 -0.00919 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 H 1S -0.00205 0.02885 0.00000 0.08934 0.00000 17 2S -0.00446 0.03309 0.00000 0.09622 0.00000 18 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 19 3PY -0.00014 0.00154 0.00000 0.00244 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 21 3 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 22 2S 0.00000 -0.00038 -0.00061 -0.00077 0.00000 23 2PX 0.00000 -0.00008 -0.00007 0.00016 0.00000 24 2PY 0.00001 -0.00130 -0.00190 -0.00180 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 26 3S 0.00001 0.00026 -0.00087 -0.00244 0.00000 27 3PX 0.00002 0.00178 0.00021 0.00261 0.00000 28 3PY 0.00013 -0.00027 -0.00261 -0.00210 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 30 4XX 0.00000 0.00003 0.00003 0.00004 0.00000 31 4YY 0.00000 -0.00003 -0.00002 0.00012 0.00000 32 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 33 4XY 0.00000 0.00013 0.00017 0.00036 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00017 0.00041 0.00028 0.00000 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 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 42 2S 0.00000 -0.00038 -0.00061 -0.00077 0.00000 43 2PX 0.00000 -0.00008 -0.00007 0.00016 0.00000 44 2PY 0.00001 -0.00130 -0.00190 -0.00180 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 3S 0.00001 0.00026 -0.00087 -0.00244 0.00000 47 3PX 0.00002 0.00178 0.00021 0.00261 0.00000 48 3PY 0.00013 -0.00027 -0.00261 -0.00210 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 50 4XX 0.00000 0.00003 0.00003 0.00004 0.00000 51 4YY 0.00000 -0.00003 -0.00002 0.00012 0.00000 52 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 53 4XY 0.00000 0.00013 0.00017 0.00036 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00017 0.00041 0.00028 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 63 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00002 0.00000 -0.00008 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00001 -0.00086 0.00000 -0.00158 0.00000 67 3PX 0.00000 0.00000 -0.00055 0.00000 0.00000 68 3PY 0.00001 -0.00083 0.00000 -0.00087 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00002 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 -0.00057 -0.00212 -0.00085 0.00000 82 2S -0.00025 0.00833 0.02751 0.01103 0.00000 83 2PX -0.00116 0.02233 0.03773 0.02313 0.00000 84 2PY -0.00044 0.00897 0.02550 0.00052 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 86 3S -0.00284 0.01760 0.03260 0.01726 0.00000 87 3PX -0.00590 0.03124 0.01246 0.01448 0.00000 88 3PY -0.00163 0.01097 0.01440 -0.00512 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 90 4XX -0.00001 0.00025 -0.00144 0.00109 0.00000 91 4YY 0.00000 -0.00007 0.00008 -0.00046 0.00000 92 4ZZ 0.00000 -0.00020 -0.00025 -0.00017 0.00000 93 4XY -0.00009 0.00075 0.00092 -0.00003 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 10 H 1S 0.00000 -0.00062 -0.00182 -0.00009 0.00000 97 2S 0.00028 -0.00353 -0.00906 -0.00043 0.00000 98 3PX 0.00000 0.00006 0.00036 0.00001 0.00000 99 3PY 0.00000 0.00001 0.00004 -0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 101 11 N 1S 0.00000 -0.00057 -0.00212 -0.00085 0.00000 102 2S -0.00025 0.00833 0.02751 0.01103 0.00000 103 2PX -0.00116 0.02233 0.03773 0.02313 0.00000 104 2PY -0.00044 0.00897 0.02550 0.00052 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 106 3S -0.00284 0.01760 0.03260 0.01726 0.00000 107 3PX -0.00590 0.03124 0.01246 0.01448 0.00000 108 3PY -0.00163 0.01097 0.01440 -0.00512 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 110 4XX -0.00001 0.00025 -0.00144 0.00109 0.00000 111 4YY 0.00000 -0.00007 0.00008 -0.00046 0.00000 112 4ZZ 0.00000 -0.00020 -0.00025 -0.00017 0.00000 113 4XY -0.00009 0.00075 0.00092 -0.00003 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S 0.00000 -0.00062 -0.00182 -0.00009 0.00000 117 2S 0.00028 -0.00353 -0.00906 -0.00043 0.00000 118 3PX 0.00000 0.00006 0.00036 0.00001 0.00000 119 3PY 0.00000 0.00001 0.00004 -0.00002 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 7 8 9 10 6 3S 0.07624 7 3PX 0.00000 0.01934 8 3PY 0.00000 0.00000 0.02426 9 3PZ 0.00000 0.00000 0.00000 0.03347 10 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 11 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 12 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 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 H 1S 0.03037 0.00000 0.02238 0.00000 -0.00114 17 2S 0.05219 0.00000 0.02235 0.00000 -0.00651 18 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 19 3PY 0.00057 0.00000 0.00007 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 21 3 B 1S 0.00001 0.00005 0.00010 0.00000 0.00000 22 2S 0.00026 -0.00103 0.00254 0.00000 -0.00006 23 2PX -0.00079 0.00000 -0.00034 0.00000 0.00000 24 2PY -0.00253 -0.00556 0.00402 0.00000 -0.00022 25 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 26 3S 0.00338 -0.00016 0.00044 0.00000 -0.00027 27 3PX 0.00030 -0.00055 -0.00110 0.00000 0.00013 28 3PY -0.00002 -0.00304 0.00001 0.00000 -0.00029 29 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 30 4XX 0.00013 0.00021 -0.00042 0.00000 0.00000 31 4YY -0.00021 -0.00044 0.00053 0.00000 0.00000 32 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 33 4XY 0.00015 0.00001 0.00006 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 36 4 H 1S 0.00008 0.00014 -0.00003 0.00000 0.00000 37 2S 0.00096 0.00137 -0.00048 0.00000 0.00002 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 B 1S 0.00001 0.00005 0.00010 0.00000 0.00000 42 2S 0.00026 -0.00103 0.00254 0.00000 -0.00006 43 2PX -0.00079 0.00000 -0.00034 0.00000 0.00000 44 2PY -0.00253 -0.00556 0.00402 0.00000 -0.00022 45 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 46 3S 0.00338 -0.00016 0.00044 0.00000 -0.00027 47 3PX 0.00030 -0.00055 -0.00110 0.00000 0.00013 48 3PY -0.00002 -0.00304 0.00001 0.00000 -0.00029 49 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 50 4XX 0.00013 0.00021 -0.00042 0.00000 0.00000 51 4YY -0.00021 -0.00044 0.00053 0.00000 0.00000 52 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 53 4XY 0.00015 0.00001 0.00006 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 56 6 H 1S 0.00008 0.00014 -0.00003 0.00000 0.00000 57 2S 0.00096 0.00137 -0.00048 0.00000 0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S -0.00001 0.00000 -0.00036 0.00000 0.00000 63 2PX 0.00000 0.00027 0.00000 0.00000 0.00000 64 2PY -0.00028 0.00000 -0.00112 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 66 3S -0.00159 0.00000 -0.00053 0.00000 0.00000 67 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 3PY -0.00138 0.00000 -0.00193 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 70 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 71 4YY -0.00003 0.00000 0.00017 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 8 H 1S 0.00001 0.00000 0.00009 0.00000 0.00000 77 2S 0.00009 0.00000 0.00061 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00021 82 2S -0.00369 -0.00208 -0.00036 0.00000 0.00303 83 2PX 0.00916 0.00108 0.00010 0.00000 0.00058 84 2PY 0.00179 0.00614 0.00409 0.00000 0.00443 85 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 86 3S -0.00960 -0.00484 -0.00081 0.00000 0.00519 87 3PX 0.01568 -0.00125 -0.00092 0.00000 0.00050 88 3PY 0.00206 0.00513 0.00745 0.00000 0.00326 89 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 90 4XX -0.00009 -0.00009 -0.00012 0.00000 0.00013 91 4YY 0.00042 0.00015 -0.00006 0.00000 -0.00023 92 4ZZ 0.00015 0.00013 0.00012 0.00000 -0.00008 93 4XY 0.00020 0.00001 0.00003 0.00000 -0.00007 94 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 96 10 H 1S -0.00403 -0.00201 -0.00043 0.00000 0.00036 97 2S -0.00644 -0.00255 -0.00055 0.00000 0.00072 98 3PX -0.00004 0.00011 -0.00003 0.00000 0.00004 99 3PY 0.00002 0.00004 0.00004 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 101 11 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00021 102 2S -0.00369 -0.00208 -0.00036 0.00000 0.00303 103 2PX 0.00916 0.00108 0.00010 0.00000 0.00058 104 2PY 0.00179 0.00614 0.00409 0.00000 0.00443 105 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 106 3S -0.00960 -0.00484 -0.00081 0.00000 0.00519 107 3PX 0.01568 -0.00125 -0.00092 0.00000 0.00050 108 3PY 0.00206 0.00513 0.00745 0.00000 0.00326 109 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 110 4XX -0.00009 -0.00009 -0.00012 0.00000 0.00013 111 4YY 0.00042 0.00015 -0.00006 0.00000 -0.00023 112 4ZZ 0.00015 0.00013 0.00012 0.00000 -0.00008 113 4XY 0.00020 0.00001 0.00003 0.00000 -0.00007 114 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 116 12 H 1S -0.00403 -0.00201 -0.00043 0.00000 0.00036 117 2S -0.00644 -0.00255 -0.00055 0.00000 0.00072 118 3PX -0.00004 0.00011 -0.00003 0.00000 0.00004 119 3PY 0.00002 0.00004 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 11 12 13 14 15 11 4YY 0.00281 12 4ZZ 0.00007 0.00100 13 4XY 0.00000 0.00000 0.00440 14 4XZ 0.00000 0.00000 0.00000 0.00171 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 2 H 1S 0.00723 -0.00022 0.00000 0.00000 0.00000 17 2S 0.00991 0.00021 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 19 3PY 0.00016 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 21 3 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00016 0.00001 0.00003 0.00000 0.00000 23 2PX 0.00007 0.00000 0.00005 0.00000 0.00000 24 2PY 0.00059 0.00002 0.00021 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 26 3S 0.00035 0.00003 -0.00001 0.00000 0.00000 27 3PX -0.00022 -0.00010 0.00004 0.00000 0.00000 28 3PY 0.00035 0.00003 -0.00005 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00015 0.00009 30 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00003 0.00000 0.00004 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S -0.00003 0.00000 0.00001 0.00000 0.00000 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 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00016 0.00001 0.00003 0.00000 0.00000 43 2PX 0.00007 0.00000 0.00005 0.00000 0.00000 44 2PY 0.00059 0.00002 0.00021 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 46 3S 0.00035 0.00003 -0.00001 0.00000 0.00000 47 3PX -0.00022 -0.00010 0.00004 0.00000 0.00000 48 3PY 0.00035 0.00003 -0.00005 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00015 0.00009 50 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00003 0.00000 0.00004 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00003 0.00000 0.00001 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00002 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 68 3PY -0.00006 0.00002 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 82 2S -0.00005 -0.00030 0.00443 0.00000 0.00000 83 2PX 0.00065 -0.00051 0.00644 0.00000 0.00000 84 2PY -0.00013 -0.00021 0.00019 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00320 0.00109 86 3S -0.00082 -0.00143 0.00294 0.00000 0.00000 87 3PX 0.00066 -0.00143 0.00103 0.00000 0.00000 88 3PY -0.00112 -0.00056 -0.00005 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00394 0.00119 90 4XX -0.00016 -0.00001 -0.00031 0.00000 0.00000 91 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 92 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 93 4XY 0.00001 -0.00002 0.00005 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 95 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 96 10 H 1S -0.00003 0.00000 -0.00005 0.00000 0.00000 97 2S -0.00052 0.00011 -0.00017 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 101 11 N 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 102 2S -0.00005 -0.00030 0.00443 0.00000 0.00000 103 2PX 0.00065 -0.00051 0.00644 0.00000 0.00000 104 2PY -0.00013 -0.00021 0.00019 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00320 0.00109 106 3S -0.00082 -0.00143 0.00294 0.00000 0.00000 107 3PX 0.00066 -0.00143 0.00103 0.00000 0.00000 108 3PY -0.00112 -0.00056 -0.00005 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00394 0.00119 110 4XX -0.00016 -0.00001 -0.00031 0.00000 0.00000 111 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 113 4XY 0.00001 -0.00002 0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 115 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 116 12 H 1S -0.00003 0.00000 -0.00005 0.00000 0.00000 117 2S -0.00052 0.00011 -0.00017 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.21117 17 2S 0.14969 0.26854 18 3PX 0.00000 0.00000 0.00002 19 3PY 0.00000 0.00000 0.00000 0.00039 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 3 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00017 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00069 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00008 0.00096 0.00000 0.00000 0.00000 27 3PX -0.00005 -0.00056 0.00000 0.00000 0.00000 28 3PY 0.00016 0.00145 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 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 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00017 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00069 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00008 0.00096 0.00000 0.00000 0.00000 47 3PX -0.00005 -0.00056 0.00000 0.00000 0.00000 48 3PY 0.00016 0.00145 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00006 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 83 2PX -0.00003 -0.00148 0.00000 0.00000 0.00000 84 2PY -0.00010 -0.00551 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 87 3PX -0.00001 -0.00246 0.00001 0.00002 0.00000 88 3PY -0.00207 -0.01488 0.00001 0.00003 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 91 4YY 0.00003 0.00062 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 93 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 98 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 103 2PX -0.00003 -0.00148 0.00000 0.00000 0.00000 104 2PY -0.00010 -0.00551 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 107 3PX -0.00001 -0.00246 0.00001 0.00002 0.00000 108 3PY -0.00207 -0.01488 0.00001 0.00003 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 110 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 111 4YY 0.00003 0.00062 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 113 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 B 1S 2.04689 22 2S -0.00228 0.20677 23 2PX 0.00000 0.00000 0.31594 24 2PY 0.00000 0.00000 0.00000 0.30498 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 26 3S -0.01752 0.09219 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.02845 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 30 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 31 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 32 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00205 0.02885 0.06700 0.02233 0.00000 37 2S -0.00446 0.03309 0.07217 0.02406 0.00000 38 3PX -0.00011 0.00116 0.00104 0.00088 0.00000 39 3PY -0.00004 0.00039 0.00088 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 41 5 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 42 2S 0.00000 -0.00038 -0.00138 0.00000 0.00000 43 2PX 0.00002 -0.00138 -0.00354 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 3S 0.00001 0.00026 -0.00331 0.00000 0.00000 47 3PX 0.00015 0.00152 -0.00008 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 -0.00180 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 50 4XX 0.00000 0.00015 0.00083 0.00000 0.00000 51 4YY 0.00000 -0.00002 -0.00008 0.00000 0.00000 52 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00017 0.00063 0.00006 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 -0.00057 -0.00233 -0.00064 0.00000 62 2S -0.00025 0.00833 0.03025 0.00830 0.00000 63 2PX -0.00124 0.02458 0.04520 0.02218 0.00000 64 2PY -0.00036 0.00673 0.01995 -0.00046 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 66 3S -0.00284 0.01760 0.04194 0.00791 0.00000 67 3PX -0.00541 0.03208 0.01652 0.01206 0.00000 68 3PY -0.00212 0.01013 0.01214 -0.00450 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 70 4XX -0.00008 0.00104 -0.00105 0.00128 0.00000 71 4YY 0.00002 -0.00056 -0.00053 -0.00036 0.00000 72 4ZZ 0.00000 -0.00020 -0.00037 -0.00005 0.00000 73 4XY -0.00004 0.00044 0.00080 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 76 8 H 1S 0.00000 -0.00062 -0.00096 -0.00095 0.00000 77 2S 0.00028 -0.00353 -0.00464 -0.00484 0.00000 78 3PX 0.00000 0.00006 0.00010 0.00017 0.00000 79 3PY 0.00000 0.00001 0.00004 0.00008 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 83 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 84 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 86 3S 0.00001 -0.00086 -0.00118 -0.00039 0.00000 87 3PX 0.00001 -0.00062 0.00021 -0.00100 0.00000 88 3PY 0.00000 -0.00021 -0.00100 0.00037 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 90 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00002 0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 102 2S -0.00025 0.00833 0.00006 0.03849 0.00000 103 2PX 0.00000 0.00005 0.00189 0.00018 0.00000 104 2PY -0.00160 0.03126 0.00005 0.08475 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 106 3S -0.00284 0.01760 0.00024 0.04961 0.00000 107 3PX 0.00002 0.00000 -0.00128 0.00009 0.00000 108 3PY -0.00755 0.04221 0.00009 0.03732 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 110 4XX 0.00000 -0.00050 0.00000 -0.00123 0.00000 111 4YY -0.00010 0.00141 0.00000 -0.00010 0.00000 112 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 113 4XY 0.00000 0.00002 0.00147 0.00002 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 116 12 H 1S 0.00000 -0.00062 -0.00009 -0.00183 0.00000 117 2S 0.00028 -0.00353 -0.00053 -0.00896 0.00000 118 3PX 0.00000 -0.00002 0.00000 -0.00005 0.00000 119 3PY 0.00000 0.00009 0.00004 0.00039 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 26 27 28 29 30 26 3S 0.07624 27 3PX 0.00000 0.02303 28 3PY 0.00000 0.00000 0.02057 29 3PZ 0.00000 0.00000 0.00000 0.03347 30 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 31 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 32 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.03037 0.01679 0.00560 0.00000 0.00322 37 2S 0.05219 0.01677 0.00559 0.00000 0.00490 38 3PX 0.00043 -0.00004 0.00011 0.00000 0.00007 39 3PY 0.00014 0.00011 -0.00005 0.00000 -0.00002 40 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 41 5 B 1S 0.00001 0.00015 0.00000 0.00000 0.00000 42 2S 0.00026 0.00152 0.00000 0.00000 0.00015 43 2PX -0.00331 -0.00008 0.00000 0.00000 0.00083 44 2PY 0.00000 0.00000 -0.00180 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 46 3S 0.00338 0.00028 0.00000 0.00000 0.00018 47 3PX 0.00028 -0.00177 0.00000 0.00000 0.00039 48 3PY 0.00000 0.00000 -0.00291 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 50 4XX 0.00018 0.00039 0.00000 0.00000 0.00011 51 4YY -0.00010 -0.00019 0.00000 0.00000 -0.00001 52 4ZZ 0.00003 -0.00007 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00008 0.00008 0.00003 0.00000 0.00000 57 2S 0.00096 0.00053 0.00036 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00034 62 2S -0.00369 -0.00159 -0.00084 0.00000 0.00477 63 2PX 0.00732 -0.00003 0.00830 0.00000 0.00104 64 2PY 0.00363 0.00260 0.00055 0.00000 0.00534 65 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 66 3S -0.00960 -0.00367 -0.00198 0.00000 0.00625 67 3PX 0.01108 0.00028 0.00782 0.00000 0.00035 68 3PY 0.00666 0.00211 0.00019 0.00000 0.00364 69 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 70 4XX 0.00124 -0.00010 0.00027 0.00000 0.00015 71 4YY -0.00076 -0.00014 -0.00009 0.00000 -0.00039 72 4ZZ 0.00015 0.00025 0.00001 0.00000 -0.00004 73 4XY 0.00005 0.00000 -0.00001 0.00000 -0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 76 8 H 1S -0.00403 -0.00252 0.00008 0.00000 -0.00017 77 2S -0.00644 -0.00326 0.00016 0.00000 -0.00125 78 3PX 0.00007 0.00000 0.00023 0.00000 0.00000 79 3PY -0.00009 -0.00007 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 81 9 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00027 -0.00009 0.00000 0.00000 83 2PX -0.00021 -0.00085 0.00007 0.00000 0.00000 84 2PY -0.00007 0.00007 -0.00015 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 86 3S -0.00159 -0.00039 -0.00013 0.00000 -0.00001 87 3PX -0.00103 -0.00101 -0.00043 0.00000 0.00005 88 3PY -0.00034 -0.00043 -0.00003 0.00000 -0.00011 89 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 90 4XX 0.00000 0.00011 -0.00002 0.00000 0.00000 91 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 92 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 93 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00001 0.00006 0.00002 0.00000 0.00000 97 2S 0.00009 0.00046 0.00015 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 102 2S -0.00369 0.00002 -0.00245 0.00000 -0.00060 103 2PX -0.00006 0.00765 0.00002 0.00000 0.00001 104 2PY 0.01100 -0.00032 0.00406 0.00000 -0.00146 105 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 106 3S -0.00960 0.00004 -0.00569 0.00000 -0.00322 107 3PX -0.00015 0.00969 -0.00001 0.00000 0.00000 108 3PY 0.01788 -0.00035 0.00108 0.00000 -0.00377 109 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 110 4XX -0.00048 0.00000 -0.00013 0.00000 0.00004 111 4YY 0.00100 -0.00001 -0.00001 0.00000 0.00004 112 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 113 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 116 12 H 1S -0.00403 0.00088 -0.00332 0.00000 0.00001 117 2S -0.00644 0.00116 -0.00426 0.00000 0.00037 118 3PX -0.00006 0.00001 -0.00008 0.00000 0.00000 119 3PY 0.00004 0.00015 0.00009 0.00000 -0.00001 120 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 31 32 33 34 35 31 4YY 0.00350 32 4ZZ -0.00014 0.00100 33 4XY 0.00000 0.00000 0.00347 34 4XZ 0.00000 0.00000 0.00000 0.00093 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 36 4 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 37 2S -0.00331 0.00021 0.00181 0.00000 0.00000 38 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 39 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00002 0.00001 0.00000 0.00000 0.00000 43 2PX -0.00008 0.00001 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 46 3S -0.00010 0.00003 0.00000 0.00000 0.00000 47 3PX -0.00019 -0.00007 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00024 0.00000 50 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00001 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00004 0.00000 -0.00029 0.00000 0.00000 62 2S -0.00072 -0.00030 0.00335 0.00000 0.00000 63 2PX -0.00039 -0.00056 0.00608 0.00000 0.00000 64 2PY 0.00008 -0.00015 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00323 0.00106 66 3S -0.00148 -0.00143 0.00254 0.00000 0.00000 67 3PX 0.00000 -0.00156 0.00109 0.00000 0.00000 68 3PY -0.00079 -0.00044 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00376 0.00137 70 4XX -0.00012 -0.00001 -0.00018 0.00000 0.00000 71 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 8 H 1S 0.00027 0.00000 0.00016 0.00000 0.00000 77 2S 0.00126 0.00011 0.00002 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00001 0.00002 0.00000 0.00000 0.00000 87 3PX -0.00006 0.00002 -0.00005 0.00000 0.00000 88 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 102 2S 0.00796 -0.00030 0.00005 0.00000 0.00000 103 2PX -0.00002 0.00000 0.00384 0.00000 0.00000 104 2PY 0.00974 -0.00072 0.00005 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00429 106 3S 0.01051 -0.00143 0.00001 0.00000 0.00000 107 3PX -0.00002 0.00000 0.00282 0.00000 0.00000 108 3PY 0.00526 -0.00200 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 110 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 111 4YY -0.00010 -0.00003 0.00000 0.00000 0.00000 112 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 113 4XY 0.00001 0.00000 -0.00039 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 12 H 1S -0.00004 0.00000 0.00029 0.00000 0.00000 117 2S -0.00090 0.00011 0.00057 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 37 38 39 40 36 4 H 1S 0.21117 37 2S 0.14969 0.26854 38 3PX 0.00000 0.00000 0.00030 39 3PY 0.00000 0.00000 0.00000 0.00012 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00017 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00063 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00008 0.00096 0.00000 0.00000 0.00000 47 3PX 0.00008 0.00053 0.00000 0.00000 0.00000 48 3PY 0.00003 0.00036 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 63 2PX -0.00013 -0.00702 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 67 3PX -0.00213 -0.01752 0.00009 0.00000 0.00000 68 3PY 0.00005 0.00018 0.00000 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 4XX 0.00005 0.00073 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00024 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 77 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 78 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.00006 0.00000 0.00000 0.00000 87 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00001 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 103 2PX -0.00003 -0.00198 0.00000 0.00000 0.00000 104 2PY -0.00009 -0.00501 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00123 -0.00863 -0.00001 0.00003 0.00000 107 3PX -0.00098 -0.00603 0.00000 0.00000 0.00000 108 3PY -0.00110 -0.01131 0.00001 0.00007 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 110 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 111 4YY 0.00001 0.00012 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 113 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 B 1S 2.04689 42 2S -0.00228 0.20677 43 2PX 0.00000 0.00000 0.31594 44 2PY 0.00000 0.00000 0.00000 0.30498 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 46 3S -0.01752 0.09219 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.02845 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 50 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 51 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 52 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00205 0.02885 0.06700 0.02233 0.00000 57 2S -0.00446 0.03309 0.07217 0.02406 0.00000 58 3PX -0.00011 0.00116 0.00104 0.00088 0.00000 59 3PY -0.00004 0.00039 0.00088 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 7 N 1S 0.00000 -0.00057 -0.00233 -0.00064 0.00000 62 2S -0.00025 0.00833 0.03025 0.00830 0.00000 63 2PX -0.00124 0.02458 0.04520 0.02218 0.00000 64 2PY -0.00036 0.00673 0.01995 -0.00046 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 66 3S -0.00284 0.01760 0.04194 0.00791 0.00000 67 3PX -0.00541 0.03208 0.01652 0.01206 0.00000 68 3PY -0.00212 0.01013 0.01214 -0.00450 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 70 4XX -0.00008 0.00104 -0.00105 0.00128 0.00000 71 4YY 0.00002 -0.00056 -0.00053 -0.00036 0.00000 72 4ZZ 0.00000 -0.00020 -0.00037 -0.00005 0.00000 73 4XY -0.00004 0.00044 0.00080 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 76 8 H 1S 0.00000 -0.00062 -0.00096 -0.00095 0.00000 77 2S 0.00028 -0.00353 -0.00464 -0.00484 0.00000 78 3PX 0.00000 0.00006 0.00010 0.00017 0.00000 79 3PY 0.00000 0.00001 0.00004 0.00008 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 81 9 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 82 2S -0.00025 0.00833 0.00006 0.03849 0.00000 83 2PX 0.00000 0.00005 0.00189 0.00018 0.00000 84 2PY -0.00160 0.03126 0.00005 0.08475 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 86 3S -0.00284 0.01760 0.00024 0.04961 0.00000 87 3PX 0.00002 0.00000 -0.00128 0.00009 0.00000 88 3PY -0.00755 0.04221 0.00009 0.03732 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 90 4XX 0.00000 -0.00050 0.00000 -0.00123 0.00000 91 4YY -0.00010 0.00141 0.00000 -0.00010 0.00000 92 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 93 4XY 0.00000 0.00002 0.00147 0.00002 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 96 10 H 1S 0.00000 -0.00062 -0.00009 -0.00183 0.00000 97 2S 0.00028 -0.00353 -0.00053 -0.00896 0.00000 98 3PX 0.00000 -0.00002 0.00000 -0.00005 0.00000 99 3PY 0.00000 0.00009 0.00004 0.00039 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 103 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 104 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 3S 0.00001 -0.00086 -0.00118 -0.00039 0.00000 107 3PX 0.00001 -0.00062 0.00021 -0.00100 0.00000 108 3PY 0.00000 -0.00021 -0.00100 0.00037 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 110 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00002 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3S 0.07624 47 3PX 0.00000 0.02303 48 3PY 0.00000 0.00000 0.02057 49 3PZ 0.00000 0.00000 0.00000 0.03347 50 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 51 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 52 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.03037 0.01679 0.00560 0.00000 0.00322 57 2S 0.05219 0.01677 0.00559 0.00000 0.00490 58 3PX 0.00043 -0.00004 0.00011 0.00000 0.00007 59 3PY 0.00014 0.00011 -0.00005 0.00000 -0.00002 60 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 61 7 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00034 62 2S -0.00369 -0.00159 -0.00084 0.00000 0.00477 63 2PX 0.00732 -0.00003 0.00830 0.00000 0.00104 64 2PY 0.00363 0.00260 0.00055 0.00000 0.00534 65 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 66 3S -0.00960 -0.00367 -0.00198 0.00000 0.00625 67 3PX 0.01108 0.00028 0.00782 0.00000 0.00035 68 3PY 0.00666 0.00211 0.00019 0.00000 0.00364 69 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 70 4XX 0.00124 -0.00010 0.00027 0.00000 0.00015 71 4YY -0.00076 -0.00014 -0.00009 0.00000 -0.00039 72 4ZZ 0.00015 0.00025 0.00001 0.00000 -0.00004 73 4XY 0.00005 0.00000 -0.00001 0.00000 -0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 76 8 H 1S -0.00403 -0.00252 0.00008 0.00000 -0.00017 77 2S -0.00644 -0.00326 0.00016 0.00000 -0.00125 78 3PX 0.00007 0.00000 0.00023 0.00000 0.00000 79 3PY -0.00009 -0.00007 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 81 9 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 82 2S -0.00369 0.00002 -0.00245 0.00000 -0.00060 83 2PX -0.00006 0.00765 0.00002 0.00000 0.00001 84 2PY 0.01100 -0.00032 0.00406 0.00000 -0.00146 85 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 86 3S -0.00960 0.00004 -0.00569 0.00000 -0.00322 87 3PX -0.00015 0.00969 -0.00001 0.00000 0.00000 88 3PY 0.01788 -0.00035 0.00108 0.00000 -0.00377 89 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 90 4XX -0.00048 0.00000 -0.00013 0.00000 0.00004 91 4YY 0.00100 -0.00001 -0.00001 0.00000 0.00004 92 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 93 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 96 10 H 1S -0.00403 0.00088 -0.00332 0.00000 0.00001 97 2S -0.00644 0.00116 -0.00426 0.00000 0.00037 98 3PX -0.00006 0.00001 -0.00008 0.00000 0.00000 99 3PY 0.00004 0.00015 0.00009 0.00000 -0.00001 100 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 101 11 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00027 -0.00009 0.00000 0.00000 103 2PX -0.00021 -0.00085 0.00007 0.00000 0.00000 104 2PY -0.00007 0.00007 -0.00015 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 106 3S -0.00159 -0.00039 -0.00013 0.00000 -0.00001 107 3PX -0.00103 -0.00101 -0.00043 0.00000 0.00005 108 3PY -0.00034 -0.00043 -0.00003 0.00000 -0.00011 109 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 110 4XX 0.00000 0.00011 -0.00002 0.00000 0.00000 111 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 112 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 113 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00001 0.00006 0.00002 0.00000 0.00000 117 2S 0.00009 0.00046 0.00015 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4YY 0.00350 52 4ZZ -0.00014 0.00100 53 4XY 0.00000 0.00000 0.00347 54 4XZ 0.00000 0.00000 0.00000 0.00093 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 56 6 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 57 2S -0.00331 0.00021 0.00181 0.00000 0.00000 58 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 59 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 61 7 N 1S 0.00004 0.00000 -0.00029 0.00000 0.00000 62 2S -0.00072 -0.00030 0.00335 0.00000 0.00000 63 2PX -0.00039 -0.00056 0.00608 0.00000 0.00000 64 2PY 0.00008 -0.00015 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00323 0.00106 66 3S -0.00148 -0.00143 0.00254 0.00000 0.00000 67 3PX 0.00000 -0.00156 0.00109 0.00000 0.00000 68 3PY -0.00079 -0.00044 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00376 0.00137 70 4XX -0.00012 -0.00001 -0.00018 0.00000 0.00000 71 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 8 H 1S 0.00027 0.00000 0.00016 0.00000 0.00000 77 2S 0.00126 0.00011 0.00002 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 82 2S 0.00796 -0.00030 0.00005 0.00000 0.00000 83 2PX -0.00002 0.00000 0.00384 0.00000 0.00000 84 2PY 0.00974 -0.00072 0.00005 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00429 86 3S 0.01051 -0.00143 0.00001 0.00000 0.00000 87 3PX -0.00002 0.00000 0.00282 0.00000 0.00000 88 3PY 0.00526 -0.00200 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 90 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 91 4YY -0.00010 -0.00003 0.00000 0.00000 0.00000 92 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00000 -0.00039 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 10 H 1S -0.00004 0.00000 0.00029 0.00000 0.00000 97 2S -0.00090 0.00011 0.00057 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00001 0.00002 0.00000 0.00000 0.00000 107 3PX -0.00006 0.00002 -0.00005 0.00000 0.00000 108 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6 H 1S 0.21117 57 2S 0.14969 0.26854 58 3PX 0.00000 0.00000 0.00030 59 3PY 0.00000 0.00000 0.00000 0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 7 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 63 2PX -0.00013 -0.00702 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 67 3PX -0.00213 -0.01752 0.00009 0.00000 0.00000 68 3PY 0.00005 0.00018 0.00000 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 4XX 0.00005 0.00073 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00024 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 77 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 78 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 83 2PX -0.00003 -0.00198 0.00000 0.00000 0.00000 84 2PY -0.00009 -0.00501 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00123 -0.00863 -0.00001 0.00003 0.00000 87 3PX -0.00098 -0.00603 0.00000 0.00000 0.00000 88 3PY -0.00110 -0.01131 0.00001 0.00007 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 91 4YY 0.00001 0.00012 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 93 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00006 0.00000 0.00000 0.00000 107 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 108 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 N 1S 2.06025 62 2S -0.02569 0.38289 63 2PX 0.00000 0.00000 0.55386 64 2PY 0.00000 0.00000 0.00000 0.49049 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 66 3S -0.03114 0.30352 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.11812 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.11139 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 70 4XX -0.00077 -0.00293 0.00000 0.00000 0.00000 71 4YY -0.00072 -0.00345 0.00000 0.00000 0.00000 72 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00192 0.02938 0.00000 0.09616 0.00000 77 2S -0.00033 0.00213 0.00000 0.03744 0.00000 78 3PX 0.00000 0.00000 0.00264 0.00000 0.00000 79 3PY -0.00045 0.00537 0.00000 0.00449 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 83 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 84 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 86 3S 0.00001 -0.00031 0.00029 -0.00154 0.00000 87 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 88 3PY 0.00003 -0.00077 0.00085 -0.00186 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00004 0.00007 0.00010 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 103 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 104 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 3S 0.00001 -0.00031 0.00029 -0.00154 0.00000 107 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 108 3PY 0.00003 -0.00077 0.00085 -0.00186 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00004 0.00007 0.00010 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.41238 67 3PX 0.00000 0.09701 68 3PY 0.00000 0.00000 0.09538 69 3PZ 0.00000 0.00000 0.00000 0.32849 70 4XX -0.00363 0.00000 0.00000 0.00000 0.00075 71 4YY -0.00302 0.00000 0.00000 0.00000 -0.00011 72 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00012 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.04685 0.00000 0.07122 0.00000 -0.00102 77 2S 0.00342 0.00000 0.04549 0.00000 -0.00146 78 3PX 0.00000 0.00171 0.00000 0.00000 0.00000 79 3PY 0.00357 0.00000 0.00036 0.00000 -0.00005 80 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 81 9 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 82 2S -0.00031 -0.00021 -0.00090 0.00000 0.00000 83 2PX -0.00091 -0.00036 -0.00070 0.00000 0.00000 84 2PY -0.00033 0.00054 -0.00108 0.00000 -0.00001 85 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 86 3S -0.00110 0.00116 -0.00513 0.00000 -0.00004 87 3PX -0.00315 -0.00024 -0.00155 0.00000 0.00004 88 3PY -0.00083 0.00306 -0.00335 0.00000 -0.00013 89 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 90 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 91 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 92 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 93 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 96 10 H 1S 0.00004 0.00005 0.00005 0.00000 0.00000 97 2S 0.00057 0.00061 0.00072 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 102 2S -0.00031 -0.00021 -0.00090 0.00000 0.00000 103 2PX -0.00091 -0.00036 -0.00070 0.00000 0.00000 104 2PY -0.00033 0.00054 -0.00108 0.00000 -0.00001 105 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 106 3S -0.00110 0.00116 -0.00513 0.00000 -0.00004 107 3PX -0.00315 -0.00024 -0.00155 0.00000 0.00004 108 3PY -0.00083 0.00306 -0.00335 0.00000 -0.00013 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 111 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 112 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 113 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 116 12 H 1S 0.00004 0.00005 0.00005 0.00000 0.00000 117 2S 0.00057 0.00061 0.00072 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00093 72 4ZZ 0.00003 0.00060 73 4XY 0.00000 0.00000 0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00011 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 76 8 H 1S 0.00430 -0.00103 0.00000 0.00000 0.00000 77 2S 0.00292 -0.00096 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 79 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 87 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 88 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 107 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 108 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21648 77 2S 0.07940 0.07787 78 3PX 0.00000 0.00000 0.00056 79 3PY 0.00000 0.00000 0.00000 0.00105 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00004 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00004 0.00057 0.00000 0.00000 0.00000 87 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 88 3PY 0.00010 0.00122 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 108 3PY 0.00010 0.00122 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 N 1S 2.06025 82 2S -0.02569 0.38289 83 2PX 0.00000 0.00000 0.50633 84 2PY 0.00000 0.00000 0.00000 0.53802 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 86 3S -0.03114 0.30352 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.11644 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 90 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 91 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 92 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00192 0.02938 0.07212 0.02404 0.00000 97 2S -0.00033 0.00213 0.02808 0.00936 0.00000 98 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 99 3PY -0.00011 0.00134 0.00293 0.00017 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 103 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 3S 0.00001 -0.00031 -0.00125 0.00000 0.00000 107 3PX 0.00005 -0.00111 -0.00199 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 110 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00004 0.00017 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.41238 87 3PX 0.00000 0.09579 88 3PY 0.00000 0.00000 0.09661 89 3PZ 0.00000 0.00000 0.00000 0.32849 90 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 91 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 92 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.04685 0.05341 0.01780 0.00000 0.00190 97 2S 0.00342 0.03412 0.01137 0.00000 0.00168 98 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 99 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 100 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 101 11 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 102 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 103 2PX -0.00125 -0.00199 0.00000 0.00000 0.00005 104 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 106 3S -0.00110 -0.00397 0.00000 0.00000 0.00031 107 3PX -0.00397 -0.00415 0.00000 0.00000 0.00055 108 3PY 0.00000 0.00000 0.00208 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 111 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 112 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 117 2S 0.00057 0.00127 0.00006 0.00000 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00049 92 4ZZ 0.00010 0.00060 93 4XY 0.00000 0.00000 0.00065 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 10 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 97 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 98 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 99 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 107 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.07940 0.07787 98 3PX 0.00000 0.00000 0.00093 99 3PY 0.00000 0.00000 0.00000 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02569 0.38289 103 2PX 0.00000 0.00000 0.50633 104 2PY 0.00000 0.00000 0.00000 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 106 3S -0.03114 0.30352 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11644 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 110 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 111 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00192 0.02938 0.07212 0.02404 0.00000 117 2S -0.00033 0.00213 0.02808 0.00936 0.00000 118 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 119 3PY -0.00011 0.00134 0.00293 0.00017 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41238 107 3PX 0.00000 0.09579 108 3PY 0.00000 0.00000 0.09661 109 3PZ 0.00000 0.00000 0.00000 0.32849 110 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 111 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04685 0.05341 0.01780 0.00000 0.00190 117 2S 0.00342 0.03412 0.01137 0.00000 0.00168 118 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 119 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00010 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 117 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.07940 0.07787 118 3PX 0.00000 0.00000 0.00093 119 3PY 0.00000 0.00000 0.00000 0.00068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54678 3 2PX 0.59981 4 2PY 0.64607 5 2PZ 0.25170 6 3S 0.24548 7 3PX 0.03931 8 3PY 0.11914 9 3PZ 0.16725 10 4XX 0.02927 11 4YY 0.02268 12 4ZZ -0.02133 13 4XY 0.03308 14 4XZ 0.01632 15 4YZ 0.00550 16 2 H 1S 0.52872 17 2S 0.55192 18 3PX 0.00042 19 3PY 0.00513 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54678 23 2PX 0.63450 24 2PY 0.61137 25 2PZ 0.25170 26 3S 0.24548 27 3PX 0.09918 28 3PY 0.05927 29 3PZ 0.16725 30 4XX 0.02598 31 4YY 0.02927 32 4ZZ -0.02133 33 4XY 0.02978 34 4XZ 0.00820 35 4YZ 0.01361 36 4 H 1S 0.52872 37 2S 0.55192 38 3PX 0.00395 39 3PY 0.00160 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54678 43 2PX 0.63450 44 2PY 0.61137 45 2PZ 0.25170 46 3S 0.24548 47 3PX 0.09918 48 3PY 0.05927 49 3PZ 0.16725 50 4XX 0.02598 51 4YY 0.02927 52 4ZZ -0.02133 53 4XY 0.02978 54 4XZ 0.00820 55 4YZ 0.01361 56 6 H 1S 0.52872 57 2S 0.55192 58 3PX 0.00395 59 3PY 0.00160 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77183 63 2PX 0.88750 64 2PY 0.80681 65 2PZ 0.86380 66 3S 0.79849 67 3PX 0.33519 68 3PY 0.34998 69 3PZ 0.68623 70 4XX -0.00295 71 4YY -0.00372 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00113 75 4YZ 0.00056 76 8 H 1S 0.52088 77 2S 0.20148 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77183 83 2PX 0.82698 84 2PY 0.86733 85 2PZ 0.86380 86 3S 0.79849 87 3PX 0.34628 88 3PY 0.33889 89 3PZ 0.68623 90 4XX -0.00543 91 4YY -0.00504 92 4ZZ -0.01870 93 4XY 0.00684 94 4XZ 0.00070 95 4YZ 0.00099 96 10 H 1S 0.52088 97 2S 0.20148 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77183 103 2PX 0.82698 104 2PY 0.86733 105 2PZ 0.86380 106 3S 0.79849 107 3PX 0.34628 108 3PY 0.33889 109 3PZ 0.68623 110 4XX -0.00543 111 4YY -0.00504 112 4ZZ -0.01870 113 4XY 0.00684 114 4XZ 0.00070 115 4YZ 0.00099 116 12 H 1S 0.52088 117 2S 0.20148 118 3PX 0.01221 119 3PY 0.00807 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477782 0.383124 -0.009025 0.002907 -0.009025 0.002907 2 H 0.383124 0.779546 0.002907 -0.000098 0.002907 -0.000098 3 B -0.009025 0.002907 3.477782 0.383124 -0.009025 0.002907 4 H 0.002907 -0.000098 0.383124 0.779546 0.002907 -0.000098 5 B -0.009025 0.002907 -0.009025 0.002907 3.477782 0.383124 6 H 0.002907 -0.000098 0.002907 -0.000098 0.383124 0.779546 7 N -0.017048 -0.000062 0.460241 -0.037312 0.460241 -0.037312 8 H 0.000833 0.000008 -0.030053 -0.003447 -0.030053 -0.003447 9 N 0.460241 -0.037312 -0.017048 -0.000062 0.460241 -0.037312 10 H -0.030053 -0.003447 0.000833 0.000008 -0.030053 -0.003447 11 N 0.460241 -0.037312 0.460241 -0.037312 -0.017048 -0.000062 12 H -0.030053 -0.003447 -0.030053 -0.003447 0.000833 0.000008 7 8 9 10 11 12 1 B -0.017048 0.000833 0.460241 -0.030053 0.460241 -0.030053 2 H -0.000062 0.000008 -0.037312 -0.003447 -0.037312 -0.003447 3 B 0.460241 -0.030053 -0.017048 0.000833 0.460241 -0.030053 4 H -0.037312 -0.003447 -0.000062 0.000008 -0.037312 -0.003447 5 B 0.460241 -0.030053 0.460241 -0.030053 -0.017048 0.000833 6 H -0.037312 -0.003447 -0.037312 -0.003447 -0.000062 0.000008 7 N 6.334773 0.356189 -0.026693 0.002245 -0.026693 0.002245 8 H 0.356189 0.455339 0.002245 -0.000108 0.002245 -0.000108 9 N -0.026693 0.002245 6.334773 0.356189 -0.026693 0.002245 10 H 0.002245 -0.000108 0.356189 0.455339 0.002245 -0.000108 11 N -0.026693 0.002245 -0.026693 0.002245 6.334773 0.356189 12 H 0.002245 -0.000108 0.002245 -0.000108 0.356189 0.455339 Mulliken charges: 1 1 B 0.307171 2 H -0.086715 3 B 0.307171 4 H -0.086715 5 B 0.307171 6 H -0.086715 7 N -0.470814 8 H 0.250358 9 N -0.470814 10 H 0.250358 11 N -0.470814 12 H 0.250358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220456 3 B 0.220456 5 B 0.220456 7 N -0.220456 9 N -0.220456 11 N -0.220456 APT charges: 1 1 B 0.837916 2 H -0.206381 3 B 0.837923 4 H -0.206386 5 B 0.837923 6 H -0.206386 7 N -0.820410 8 H 0.188824 9 N -0.820365 10 H 0.188816 11 N -0.820365 12 H 0.188816 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631535 3 B 0.631536 5 B 0.631536 7 N -0.631586 9 N -0.631549 11 N -0.631549 Electronic spatial extent (au): = 476.1850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2444 YY= -33.2444 ZZ= -36.8203 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3887 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3887 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8464 YYYY= -303.8464 ZZZZ= -36.6028 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2821 XXZZ= -61.7460 YYZZ= -61.7460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977622706666D+02 E-N=-9.595283284602D+02 KE= 2.403814988908D+02 Symmetry A1 KE= 1.512557186613D+02 Symmetry A2 KE= 2.950951314812D+00 Symmetry B1 KE= 8.093763114911D+01 Symmetry B2 KE= 5.237197765556D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315436 21.954822 2 (E')--O -14.315436 21.954822 3 (A1')--O -14.315433 21.954753 4 (A1')--O -6.746764 10.796637 5 (E')--O -6.746756 10.794914 6 (E')--O -6.746756 10.794914 7 (A1')--O -0.888578 1.825047 8 (E')--O -0.835149 1.979303 9 (E')--O -0.835149 1.979303 10 (A1')--O -0.551339 1.276479 11 (E')--O -0.524578 1.473349 12 (E')--O -0.524578 1.473349 13 (E')--O -0.433978 1.481341 14 (E')--O -0.433978 1.481341 15 (A2')--O -0.432018 1.596730 16 (A1')--O -0.386462 0.902858 17 (A2")--O -0.361348 1.143123 18 (E')--O -0.319957 1.188356 19 (E')--O -0.319957 1.188356 20 (E")--O -0.275918 1.475476 21 (E")--O -0.275918 1.475476 22 (E")--V 0.024241 1.053012 23 (E")--V 0.024241 1.053012 24 (A1')--V 0.089548 1.039772 25 (E')--V 0.118254 1.085499 26 (E')--V 0.118254 1.085499 27 (A2")--V 0.125027 1.392402 28 (A1')--V 0.169009 1.091917 29 (E')--V 0.196421 1.111718 30 (E')--V 0.196421 1.111718 31 (A2')--V 0.242494 0.752664 32 (E')--V 0.271812 1.069674 33 (E')--V 0.271812 1.069674 34 (A1')--V 0.287048 1.026957 35 (E')--V 0.345740 1.607499 36 (E')--V 0.345740 1.607499 37 (A2")--V 0.421088 1.588785 38 (E')--V 0.455012 1.253734 39 (E')--V 0.455012 1.253734 40 (E")--V 0.479114 1.516978 41 (E")--V 0.479114 1.516978 42 (A1')--V 0.500927 1.391373 43 (E')--V 0.553096 2.133231 44 (E')--V 0.553096 2.133231 45 (A1')--V 0.636944 3.008269 46 (A2')--V 0.670313 2.914159 47 (E')--V 0.763921 2.072865 48 (E')--V 0.763921 2.072865 49 (E")--V 0.790218 2.857705 50 (E")--V 0.790218 2.857705 51 (E')--V 0.837998 2.553180 52 (E')--V 0.837998 2.553180 53 (A1')--V 0.874163 1.921322 54 (A2")--V 0.880267 2.876451 55 (A1')--V 0.885072 2.852210 56 (E')--V 0.889075 2.602070 57 (E')--V 0.889075 2.602070 58 (A2')--V 1.020874 2.261309 59 (E')--V 1.072324 2.407317 60 (E')--V 1.072324 2.407317 61 (A1")--V 1.093487 2.039233 62 (A1')--V 1.110715 2.632522 63 (A2")--V 1.129066 2.032648 64 (E")--V 1.209577 2.101158 65 (E")--V 1.209577 2.101158 66 (E')--V 1.247176 2.312955 67 (E')--V 1.247176 2.312955 68 (E")--V 1.308660 2.291597 69 (E")--V 1.308660 2.291597 70 (A1')--V 1.310380 2.176954 71 (E')--V 1.421772 2.745425 72 (E')--V 1.421772 2.745425 73 (A1')--V 1.498557 2.514647 74 (A2')--V 1.662926 3.325882 75 (E')--V 1.744898 3.159538 76 (E')--V 1.744898 3.159538 77 (E')--V 1.802695 3.024130 78 (E')--V 1.802695 3.024130 79 (E")--V 1.847985 2.817963 80 (E")--V 1.847985 2.817963 81 (A2")--V 1.914069 2.886440 82 (E')--V 1.932876 3.310686 83 (E')--V 1.932876 3.310686 84 (A1')--V 1.989132 3.270133 85 (E")--V 2.148868 3.311428 86 (E")--V 2.148868 3.311428 87 (A2')--V 2.299278 3.604263 88 (A2")--V 2.325113 3.124037 89 (E')--V 2.330789 3.548217 90 (E')--V 2.330789 3.548217 91 (E")--V 2.347264 3.141199 92 (E")--V 2.347264 3.141199 93 (A1')--V 2.356557 3.796482 94 (E')--V 2.377040 3.711599 95 (E')--V 2.377040 3.711599 96 (A2')--V 2.441112 3.419624 97 (A1")--V 2.472663 3.627613 98 (E')--V 2.496336 3.784102 99 (E')--V 2.496336 3.784102 100 (E")--V 2.598391 3.553960 101 (E")--V 2.598391 3.553960 102 (E')--V 2.711349 4.140859 103 (E')--V 2.711349 4.140859 104 (A2")--V 2.735325 3.729420 105 (E')--V 2.900618 4.502395 106 (E')--V 2.900618 4.502395 107 (A1')--V 2.901519 4.661571 108 (A2')--V 3.113161 4.564119 109 (E')--V 3.148165 4.609104 110 (E')--V 3.148165 4.609104 111 (A1')--V 3.152338 5.006019 112 (E')--V 3.442398 5.692296 113 (E')--V 3.442398 5.692296 114 (A1')--V 3.565607 6.696906 115 (E')--V 3.629335 7.638054 116 (E')--V 3.629335 7.638054 117 (A1')--V 4.020530 7.867920 118 (E')--V 4.166248 9.795671 119 (E')--V 4.166248 9.795671 120 (A1')--V 4.313607 8.870699 Total kinetic energy from orbitals= 2.403814988908D+02 Exact polarizability: 62.441 0.000 62.439 0.000 0.000 27.639 Approx polarizability: 84.816 0.000 84.816 0.000 0.000 40.290 ******************************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: Borazine Frequency 2 Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65177 2 B 1 S Val( 2S) 0.62936 0.07010 3 B 1 S Ryd( 3S) 0.00092 0.77046 4 B 1 S Ryd( 4S) 0.00018 3.13985 5 B 1 px Val( 2p) 0.47901 0.19164 6 B 1 px Ryd( 3p) 0.00486 0.44922 7 B 1 py Val( 2p) 0.76014 0.19966 8 B 1 py Ryd( 3p) 0.00325 0.62179 9 B 1 pz Val( 2p) 0.37020 0.01430 10 B 1 pz Ryd( 3p) 0.00048 0.44323 11 B 1 dxy Ryd( 3d) 0.00191 2.02985 12 B 1 dxz Ryd( 3d) 0.00118 1.57979 13 B 1 dyz Ryd( 3d) 0.00057 1.50806 14 B 1 dx2y2 Ryd( 3d) 0.00136 2.25729 15 B 1 dz2 Ryd( 3d) 0.00050 1.90443 16 H 2 S Val( 1S) 1.07583 0.00995 17 H 2 S Ryd( 2S) 0.00025 0.73750 18 H 2 px Ryd( 2p) 0.00001 2.39944 19 H 2 py Ryd( 2p) 0.00042 2.96315 20 H 2 pz Ryd( 2p) 0.00001 2.22595 21 B 3 S Cor( 1S) 1.99917 -6.65177 22 B 3 S Val( 2S) 0.62936 0.07010 23 B 3 S Ryd( 3S) 0.00092 0.77046 24 B 3 S Ryd( 4S) 0.00018 3.13985 25 B 3 px Val( 2p) 0.68986 0.19765 26 B 3 px Ryd( 3p) 0.00365 0.57865 27 B 3 py Val( 2p) 0.54929 0.19364 28 B 3 py Ryd( 3p) 0.00446 0.49237 29 B 3 pz Val( 2p) 0.37020 0.01430 30 B 3 pz Ryd( 3p) 0.00048 0.44323 31 B 3 dxy Ryd( 3d) 0.00150 2.20043 32 B 3 dxz Ryd( 3d) 0.00072 1.52599 33 B 3 dyz Ryd( 3d) 0.00102 1.56185 34 B 3 dx2y2 Ryd( 3d) 0.00177 2.08671 35 B 3 dz2 Ryd( 3d) 0.00050 1.90443 36 H 4 S Val( 1S) 1.07583 0.00995 37 H 4 S Ryd( 2S) 0.00025 0.73750 38 H 4 px Ryd( 2p) 0.00032 2.82222 39 H 4 py Ryd( 2p) 0.00011 2.54037 40 H 4 pz Ryd( 2p) 0.00001 2.22595 41 B 5 S Cor( 1S) 1.99917 -6.65177 42 B 5 S Val( 2S) 0.62936 0.07010 43 B 5 S Ryd( 3S) 0.00092 0.77046 44 B 5 S Ryd( 4S) 0.00018 3.13985 45 B 5 px Val( 2p) 0.68986 0.19765 46 B 5 px Ryd( 3p) 0.00365 0.57865 47 B 5 py Val( 2p) 0.54929 0.19364 48 B 5 py Ryd( 3p) 0.00446 0.49237 49 B 5 pz Val( 2p) 0.37020 0.01430 50 B 5 pz Ryd( 3p) 0.00048 0.44323 51 B 5 dxy Ryd( 3d) 0.00150 2.20043 52 B 5 dxz Ryd( 3d) 0.00072 1.52599 53 B 5 dyz Ryd( 3d) 0.00102 1.56185 54 B 5 dx2y2 Ryd( 3d) 0.00177 2.08671 55 B 5 dz2 Ryd( 3d) 0.00050 1.90443 56 H 6 S Val( 1S) 1.07583 0.00995 57 H 6 S Ryd( 2S) 0.00025 0.73750 58 H 6 px Ryd( 2p) 0.00032 2.82222 59 H 6 py Ryd( 2p) 0.00011 2.54037 60 H 6 pz Ryd( 2p) 0.00001 2.22595 61 N 7 S Cor( 1S) 1.99943 -14.13056 62 N 7 S Val( 2S) 1.38319 -0.58955 63 N 7 S Ryd( 3S) 0.00034 1.59057 64 N 7 S Ryd( 4S) 0.00002 3.78990 65 N 7 px Val( 2p) 1.60175 -0.28169 66 N 7 px Ryd( 3p) 0.00094 1.15464 67 N 7 py Val( 2p) 1.48618 -0.22332 68 N 7 py Ryd( 3p) 0.00238 1.28112 69 N 7 pz Val( 2p) 1.62700 -0.22312 70 N 7 pz Ryd( 3p) 0.00005 0.82008 71 N 7 dxy Ryd( 3d) 0.00014 2.54173 72 N 7 dxz Ryd( 3d) 0.00004 1.98346 73 N 7 dyz Ryd( 3d) 0.00007 1.94399 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73181 75 N 7 dz2 Ryd( 3d) 0.00040 2.36155 76 H 8 S Val( 1S) 0.56576 0.16528 77 H 8 S Ryd( 2S) 0.00101 0.62905 78 H 8 px Ryd( 2p) 0.00035 2.51079 79 H 8 py Ryd( 2p) 0.00053 3.09284 80 H 8 pz Ryd( 2p) 0.00039 2.26812 81 N 9 S Cor( 1S) 1.99943 -14.13056 82 N 9 S Val( 2S) 1.38319 -0.58955 83 N 9 S Ryd( 3S) 0.00034 1.59057 84 N 9 S Ryd( 4S) 0.00002 3.78990 85 N 9 px Val( 2p) 1.51507 -0.23791 86 N 9 px Ryd( 3p) 0.00202 1.24950 87 N 9 py Val( 2p) 1.57286 -0.26710 88 N 9 py Ryd( 3p) 0.00130 1.18626 89 N 9 pz Val( 2p) 1.62700 -0.22312 90 N 9 pz Ryd( 3p) 0.00005 0.82008 91 N 9 dxy Ryd( 3d) 0.00033 2.68429 92 N 9 dxz Ryd( 3d) 0.00006 1.95386 93 N 9 dyz Ryd( 3d) 0.00005 1.97359 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58925 95 N 9 dz2 Ryd( 3d) 0.00040 2.36155 96 H 10 S Val( 1S) 0.56576 0.16528 97 H 10 S Ryd( 2S) 0.00101 0.62905 98 H 10 px Ryd( 2p) 0.00049 2.94733 99 H 10 py Ryd( 2p) 0.00040 2.65630 100 H 10 pz Ryd( 2p) 0.00039 2.26812 101 N 11 S Cor( 1S) 1.99943 -14.13056 102 N 11 S Val( 2S) 1.38319 -0.58955 103 N 11 S Ryd( 3S) 0.00034 1.59057 104 N 11 S Ryd( 4S) 0.00002 3.78990 105 N 11 px Val( 2p) 1.51507 -0.23791 106 N 11 px Ryd( 3p) 0.00202 1.24950 107 N 11 py Val( 2p) 1.57286 -0.26710 108 N 11 py Ryd( 3p) 0.00130 1.18626 109 N 11 pz Val( 2p) 1.62700 -0.22312 110 N 11 pz Ryd( 3p) 0.00005 0.82008 111 N 11 dxy Ryd( 3d) 0.00033 2.68429 112 N 11 dxz Ryd( 3d) 0.00006 1.95386 113 N 11 dyz Ryd( 3d) 0.00005 1.97359 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58925 115 N 11 dz2 Ryd( 3d) 0.00040 2.36155 116 H 12 S Val( 1S) 0.56576 0.16528 117 H 12 S Ryd( 2S) 0.00101 0.62905 118 H 12 px Ryd( 2p) 0.00049 2.94733 119 H 12 py Ryd( 2p) 0.00040 2.65630 120 H 12 pz Ryd( 2p) 0.00039 2.26812 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74691 1.99917 2.23871 0.01521 4.25309 H 2 -0.07652 0.00000 1.07583 0.00069 1.07652 B 3 0.74691 1.99917 2.23871 0.01521 4.25309 H 4 -0.07652 0.00000 1.07583 0.00069 1.07652 B 5 0.74691 1.99917 2.23871 0.01521 4.25309 H 6 -0.07652 0.00000 1.07583 0.00069 1.07652 N 7 -1.10234 1.99943 6.09813 0.00478 8.10234 H 8 0.43196 0.00000 0.56576 0.00228 0.56804 N 9 -1.10234 1.99943 6.09813 0.00478 8.10234 H 10 0.43196 0.00000 0.56576 0.00228 0.56804 N 11 -1.10234 1.99943 6.09813 0.00478 8.10234 H 12 0.43196 0.00000 0.56576 0.00228 0.56804 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) 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 40.69803 1.30197 6 12 0 3 3 3 0.03 2(2) 1.90 40.69803 1.30197 6 12 0 3 3 3 0.03 3(1) 1.80 41.27957 0.72043 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28378 ( 97.613% of 30) ================== ============================ Total Lewis 41.27957 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67717 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72043 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 2. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4435 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 3. (1.98437) BD ( 1) B 1 - N 11 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4435 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 4. (1.82088) BD ( 2) B 1 - N 11 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 6. (1.98437) BD ( 1) B 3 - N 7 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 7. (1.82088) BD ( 2) B 3 - N 7 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 8. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 11. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82088) BD ( 2) B 5 - N 9 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0607 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.7606 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.7606 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0479 23. (0.00272) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3190 0.0306 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0183 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 27. (0.00021) RY*( 6) B 1 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0000 0.0000 -0.0077 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.3377 0.0136 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 0.0184 0.6053 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 30. (0.00000) RY*( 9) B 1 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 31. (0.00001) RY*(10) B 1 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0479 37. (0.00272) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0068 0.0000 0.0000 0.0118 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2763 0.0000 0.0000 0.1595 0.0306 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0092 -0.0499 -0.0159 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 -0.0067 0.1170 0.0038 -0.0676 0.0000 0.0000 0.2925 0.0000 0.0000 -0.1688 0.0136 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 0.5150 -0.3186 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 44. (0.00000) RY*( 9) B 3 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 45. (0.00001) RY*(10) B 3 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0174 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 48. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0479 51. (0.00272) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0118 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8696 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2763 0.0000 0.0000 0.1595 0.0306 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0092 -0.0499 -0.0159 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0067 -0.1170 0.0038 -0.0676 0.0000 0.0000 -0.2925 0.0000 0.0000 -0.1688 0.0136 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 -0.5334 -0.2867 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0174 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 62. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.48%)d 9.44( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0001 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1928 0.0000 0.0000 0.0050 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3794 -0.2091 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 72. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 73. (0.00001) RY*(10) N 7 s( 5.35%)p 0.01( 0.04%)d17.70( 94.62%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.94( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.48%)d 9.44( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 0.0034 0.8328 -0.0020 -0.4808 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1303 -0.0001 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1928 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3286 0.0000 0.0000 0.1897 -0.2091 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 86. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 87. (0.00001) RY*(10) N 9 s( 5.29%)p 0.01( 0.03%)d17.89( 94.67%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -0.0598 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.94( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.48%)d 9.44( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 -0.0034 -0.8328 -0.0020 -0.4808 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1303 -0.0001 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1928 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3286 0.0000 0.0000 0.1897 -0.2091 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 100. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 101. (0.00001) RY*(10) N 11 s( 5.29%)p 0.01( 0.03%)d17.89( 94.67%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -0.0598 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.94( 98.48%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 107. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4435 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 108. (0.01540) BD*( 1) B 1 - N 11 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4435 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 109. (0.17644) BD*( 2) B 1 - N 11 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 111. (0.01540) BD*( 1) B 3 - N 7 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 112. (0.17644) BD*( 2) B 3 - N 7 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 113. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 116. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17644) BD*( 2) B 5 - N 9 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0607 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 118. (0.01235) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.0000 0.0000 -0.8783 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 119. (0.01235) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 -0.7606 -0.0113 0.4392 0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 0.0000 120. (0.01235) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.7606 -0.0113 -0.4392 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - N 9 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 3. BD ( 1) B 1 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 4. BD ( 2) B 1 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) B 3 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 7. BD ( 2) B 3 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 10. BD ( 1) B 5 - N 7 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 11. BD ( 1) B 5 - N 9 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 12. BD ( 2) B 5 - N 9 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 109. BD*( 2) B 1 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) B 3 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 5 - N 9 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /113. BD*( 1) B 3 - N 11 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /116. BD*( 1) B 5 - N 9 3.38 0.91 0.050 2. BD ( 1) B 1 - N 9 / 51. RY*( 2) B 5 1.29 1.12 0.034 2. BD ( 1) B 1 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 9 /115. BD*( 1) B 5 - N 7 0.64 1.19 0.025 2. BD ( 1) B 1 - N 9 /116. BD*( 1) B 5 - N 9 5.01 1.19 0.069 2. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 2. BD ( 1) B 1 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 3. BD ( 1) B 1 - N 11 / 37. RY*( 2) B 3 1.29 1.12 0.034 3. BD ( 1) B 1 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 3. BD ( 1) B 1 - N 11 /111. BD*( 1) B 3 - N 7 0.64 1.19 0.025 3. BD ( 1) B 1 - N 11 /113. BD*( 1) B 3 - N 11 5.01 1.19 0.069 3. BD ( 1) B 1 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 1) B 1 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 4. BD ( 2) B 1 - N 11 / 38. RY*( 3) B 3 0.95 1.85 0.039 4. BD ( 2) B 1 - N 11 / 42. RY*( 7) B 3 1.18 1.08 0.033 4. BD ( 2) B 1 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 4. BD ( 2) B 1 - N 11 /109. BD*( 2) B 1 - N 11 0.72 0.33 0.014 4. BD ( 2) B 1 - N 11 /112. BD*( 2) B 3 - N 7 37.57 0.33 0.100 5. BD ( 1) B 3 - H 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /108. BD*( 1) B 1 - N 11 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /115. BD*( 1) B 5 - N 7 3.38 0.91 0.050 6. BD ( 1) B 3 - N 7 / 51. RY*( 2) B 5 1.29 1.12 0.034 6. BD ( 1) B 3 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 6. BD ( 1) B 3 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 6. BD ( 1) B 3 - N 7 /116. BD*( 1) B 5 - N 9 0.64 1.19 0.025 6. BD ( 1) B 3 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 6. BD ( 1) B 3 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 2) B 3 - N 7 / 52. RY*( 3) B 5 0.95 1.85 0.039 7. BD ( 2) B 3 - N 7 / 56. RY*( 7) B 5 1.18 1.08 0.033 7. BD ( 2) B 3 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 7. BD ( 2) B 3 - N 7 /112. BD*( 2) B 3 - N 7 0.72 0.33 0.014 7. BD ( 2) B 3 - N 7 /117. BD*( 2) B 5 - N 9 37.57 0.33 0.100 8. BD ( 1) B 3 - N 11 / 23. RY*( 2) B 1 1.29 1.12 0.034 8. BD ( 1) B 3 - N 11 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 8. BD ( 1) B 3 - N 11 /107. BD*( 1) B 1 - N 9 0.64 1.19 0.025 8. BD ( 1) B 3 - N 11 /108. BD*( 1) B 1 - N 11 5.01 1.19 0.069 8. BD ( 1) B 3 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 8. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 9 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /111. BD*( 1) B 3 - N 7 3.38 0.91 0.050 10. BD ( 1) B 5 - N 7 / 37. RY*( 2) B 3 1.29 1.12 0.034 10. BD ( 1) B 5 - N 7 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /111. BD*( 1) B 3 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /113. BD*( 1) B 3 - N 11 0.64 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 11. BD ( 1) B 5 - N 9 / 23. RY*( 2) B 1 1.29 1.12 0.034 11. BD ( 1) B 5 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 11. BD ( 1) B 5 - N 9 /107. BD*( 1) B 1 - N 9 5.01 1.19 0.069 11. BD ( 1) B 5 - N 9 /108. BD*( 1) B 1 - N 11 0.64 1.19 0.025 11. BD ( 1) B 5 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 11. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 12. BD ( 2) B 5 - N 9 / 24. RY*( 3) B 1 0.95 1.85 0.039 12. BD ( 2) B 5 - N 9 / 28. RY*( 7) B 1 1.18 1.08 0.033 12. BD ( 2) B 5 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 12. BD ( 2) B 5 - N 9 /109. BD*( 2) B 1 - N 11 37.57 0.33 0.100 12. BD ( 2) B 5 - N 9 /117. BD*( 2) B 5 - N 9 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 36. RY*( 1) B 3 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 3 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /113. BD*( 1) B 3 - N 11 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /116. BD*( 1) B 5 - N 9 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /108. BD*( 1) B 1 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /116. BD*( 1) B 5 - N 9 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 / 22. RY*( 1) B 1 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /107. BD*( 1) B 1 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /108. BD*( 1) B 1 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 3 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /113. BD*( 1) B 3 - N 11 2.03 7.16 0.108 16. CR ( 1) B 1 /116. BD*( 1) B 5 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 16. CR ( 1) B 1 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 17. CR ( 1) B 3 /108. BD*( 1) B 1 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 17. CR ( 1) B 3 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /111. BD*( 1) B 3 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 19. CR ( 1) N 7 / 37. RY*( 2) B 3 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /111. BD*( 1) B 3 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /107. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /116. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 23. RY*( 2) B 1 1.82 14.56 0.145 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 /108. BD*( 1) B 1 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /113. BD*( 1) B 3 - N 11 0.75 14.64 0.094 109. BD*( 2) B 1 - N 11 / 24. RY*( 3) B 1 0.52 1.51 0.084 109. BD*( 2) B 1 - N 11 / 28. RY*( 7) B 1 1.61 0.75 0.104 112. BD*( 2) B 3 - N 7 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 7 / 42. RY*( 7) B 3 1.61 0.75 0.104 117. BD*( 2) B 5 - N 9 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 9 / 56. RY*( 7) B 5 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40391 113(v),116(v),78(v),92(v) 2. BD ( 1) B 1 - N 9 1.98437 -0.68880 116(g),120(v),119(g),114(v) 51(v),115(v) 3. BD ( 1) B 1 - N 11 1.98437 -0.68880 113(g),119(v),120(g),110(v) 37(v),111(v) 4. BD ( 2) B 1 - N 11 1.82088 -0.27141 112(v),42(v),38(v),103(v) 109(g) 5. BD ( 1) B 3 - H 4 1.98670 -0.40391 108(v),115(v),64(v),92(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68880 115(g),120(v),118(g),114(v) 51(v),116(v) 7. BD ( 2) B 3 - N 7 1.82088 -0.27141 117(v),56(v),52(v),75(v) 112(g) 8. BD ( 1) B 3 - N 11 1.98437 -0.68880 108(g),118(v),120(g),106(v) 23(v),107(v) 9. BD ( 1) B 5 - H 6 1.98670 -0.40391 107(v),111(v),64(v),78(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68880 111(g),119(v),118(g),110(v) 37(v),113(v) 11. BD ( 1) B 5 - N 9 1.98437 -0.68880 107(g),118(v),119(g),106(v) 23(v),108(v) 12. BD ( 2) B 5 - N 9 1.82088 -0.27141 109(v),28(v),24(v),89(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61476 113(v),116(v),111(g),115(g) 36(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61476 108(v),115(v),107(g),116(g) 22(v),50(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61476 107(v),111(v),108(g),113(g) 22(v),36(v) 16. CR ( 1) B 1 1.99917 -6.65240 113(v),116(v),119(v),120(v) 17. CR ( 1) B 3 1.99917 -6.65240 108(v),115(v),118(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65240 107(v),111(v),118(v),119(v) 19. CR ( 1) N 7 1.99943 -14.13089 37(v),51(v),111(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13089 23(v),51(v),107(g),116(g) 21. CR ( 1) N 11 1.99943 -14.13089 23(v),37(v),108(g),113(g) 22. RY*( 1) B 1 0.00332 0.91858 23. RY*( 2) B 1 0.00272 0.42624 24. RY*( 3) B 1 0.00202 1.57578 25. RY*( 4) B 1 0.00072 0.92332 26. RY*( 5) B 1 0.00042 2.00912 27. RY*( 6) B 1 0.00021 2.78018 28. RY*( 7) B 1 0.00012 0.80971 29. RY*( 8) B 1 0.00000 1.14501 30. RY*( 9) B 1 0.00000 2.16833 31. RY*( 10) B 1 0.00001 1.88911 32. RY*( 1) H 2 0.00025 0.73516 33. RY*( 2) H 2 0.00001 2.39944 34. RY*( 3) H 2 0.00001 2.96280 35. RY*( 4) H 2 0.00001 2.22595 36. RY*( 1) B 3 0.00332 0.91858 37. RY*( 2) B 3 0.00272 0.42624 38. RY*( 3) B 3 0.00202 1.57578 39. RY*( 4) B 3 0.00072 0.92332 40. RY*( 5) B 3 0.00042 2.00912 41. RY*( 6) B 3 0.00021 2.78018 42. RY*( 7) B 3 0.00012 0.80971 43. RY*( 8) B 3 0.00000 2.16598 44. RY*( 9) B 3 0.00000 1.14501 45. RY*( 10) B 3 0.00001 1.89147 46. RY*( 1) H 4 0.00025 0.73516 47. RY*( 2) H 4 0.00001 2.82205 48. RY*( 3) H 4 0.00001 2.54019 49. RY*( 4) H 4 0.00001 2.22595 50. RY*( 1) B 5 0.00332 0.91858 51. RY*( 2) B 5 0.00272 0.42624 52. RY*( 3) B 5 0.00202 1.57578 53. RY*( 4) B 5 0.00072 0.92332 54. RY*( 5) B 5 0.00042 2.00912 55. RY*( 6) B 5 0.00021 2.78018 56. RY*( 7) B 5 0.00012 0.80971 57. RY*( 8) B 5 0.00000 2.16598 58. RY*( 9) B 5 0.00000 1.14501 59. RY*( 10) B 5 0.00001 1.89147 60. RY*( 1) H 6 0.00025 0.73516 61. RY*( 2) H 6 0.00001 2.82205 62. RY*( 3) H 6 0.00001 2.54019 63. RY*( 4) H 6 0.00001 2.22595 64. RY*( 1) N 7 0.00156 1.47237 65. RY*( 2) N 7 0.00095 1.19048 66. RY*( 3) N 7 0.00010 2.12706 67. RY*( 4) N 7 0.00009 1.25365 68. RY*( 5) N 7 0.00004 1.98342 69. RY*( 6) N 7 0.00003 2.50510 70. RY*( 7) N 7 0.00002 3.43865 71. RY*( 8) N 7 0.00000 1.51036 72. RY*( 9) N 7 0.00001 2.49551 73. RY*( 10) N 7 0.00001 2.22060 74. RY*( 1) H 8 0.00102 0.69915 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51079 77. RY*( 4) H 8 0.00001 3.01248 78. RY*( 1) N 9 0.00156 1.47237 79. RY*( 2) N 9 0.00095 1.19048 80. RY*( 3) N 9 0.00010 2.12706 81. RY*( 4) N 9 0.00009 1.25365 82. RY*( 5) N 9 0.00004 1.98342 83. RY*( 6) N 9 0.00003 2.50510 84. RY*( 7) N 9 0.00002 3.44214 85. RY*( 8) N 9 0.00000 1.51036 86. RY*( 9) N 9 0.00001 2.49079 87. RY*( 10) N 9 0.00001 2.22183 88. RY*( 1) H 10 0.00102 0.69915 89. RY*( 2) H 10 0.00039 2.26812 90. RY*( 3) H 10 0.00035 2.51079 91. RY*( 4) H 10 0.00001 3.01248 92. RY*( 1) N 11 0.00156 1.47237 93. RY*( 2) N 11 0.00095 1.19048 94. RY*( 3) N 11 0.00010 2.12706 95. RY*( 4) N 11 0.00009 1.25365 96. RY*( 5) N 11 0.00004 1.98342 97. RY*( 6) N 11 0.00003 2.50510 98. RY*( 7) N 11 0.00002 3.44214 99. RY*( 8) N 11 0.00000 1.51036 100. RY*( 9) N 11 0.00001 2.49079 101. RY*( 10) N 11 0.00001 2.22183 102. RY*( 1) H 12 0.00102 0.69915 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51079 105. RY*( 4) H 12 0.00001 3.01248 106. BD*( 1) B 1 - H 2 0.00614 0.50959 107. BD*( 1) B 1 - N 9 0.01540 0.50541 108. BD*( 1) B 1 - N 11 0.01540 0.50541 109. BD*( 2) B 1 - N 11 0.17644 0.06327 117(v),112(v),28(g),24(g) 110. BD*( 1) B 3 - H 4 0.00614 0.50959 111. BD*( 1) B 3 - N 7 0.01540 0.50541 112. BD*( 2) B 3 - N 7 0.17644 0.06327 117(v),109(v),42(g),38(g) 113. BD*( 1) B 3 - N 11 0.01540 0.50541 114. BD*( 1) B 5 - H 6 0.00614 0.50959 115. BD*( 1) B 5 - N 7 0.01540 0.50541 116. BD*( 1) B 5 - N 9 0.01540 0.50541 117. BD*( 2) B 5 - N 9 0.17644 0.06327 109(v),112(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01235 0.49138 119. BD*( 1) N 9 - H 10 0.01235 0.49138 120. BD*( 1) N 11 - H 12 0.01235 0.49138 ------------------------------- Total Lewis 41.27957 ( 98.2847%) Valence non-Lewis 0.67717 ( 1.6123%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.1653 -10.4477 -10.4477 -0.0238 -0.0238 -0.0188 Low frequencies --- 289.1429 289.1429 403.9762 Diagonal vibrational polarizability: 7.3575065 7.3568603 14.1736545 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 E" E" A2" Frequencies -- 289.1428 289.1428 403.9762 Red. masses -- 2.9274 2.9274 1.9265 Frc consts -- 0.1442 0.1442 0.1852 IR Inten -- 0.0000 0.0000 23.7991 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 2 1 0.00 0.00 -0.61 0.00 0.00 -0.34 0.00 0.00 0.53 3 5 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 0.10 4 1 0.00 0.00 0.60 0.00 0.00 -0.36 0.00 0.00 0.53 5 5 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.10 6 1 0.00 0.00 0.01 0.00 0.00 0.70 0.00 0.00 0.53 7 7 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 8 1 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 0.16 9 7 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 10 1 0.00 0.00 0.23 0.00 0.00 -0.14 0.00 0.00 0.16 11 7 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.9247 524.9247 708.9664 Red. masses -- 6.4522 6.4522 1.1573 Frc consts -- 1.0475 1.0475 0.3427 IR Inten -- 0.6335 0.6331 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.13 0.07 0.00 0.03 0.35 0.00 0.00 0.00 -0.05 2 1 0.25 0.07 0.00 -0.05 0.35 0.00 0.00 0.00 0.12 3 5 0.19 -0.21 0.00 -0.26 0.03 0.00 0.00 0.00 0.05 4 1 0.32 0.01 0.00 -0.11 0.28 0.00 0.00 0.00 -0.11 5 5 0.28 0.21 0.00 0.16 -0.05 0.00 0.00 0.00 0.00 6 1 0.33 0.10 0.00 -0.02 0.26 0.00 0.00 0.00 0.00 7 7 0.18 -0.07 0.00 -0.04 -0.36 0.00 0.00 0.00 0.06 8 1 -0.18 -0.07 0.00 0.04 -0.35 0.00 0.00 0.00 -0.70 9 7 -0.18 0.24 0.00 0.28 0.00 0.00 0.00 0.00 -0.06 10 1 -0.29 0.03 0.00 0.14 -0.24 0.00 0.00 0.00 0.69 11 7 -0.27 -0.22 0.00 -0.19 0.09 0.00 0.00 0.00 0.00 12 1 -0.32 -0.12 0.00 -0.01 -0.20 0.00 0.00 0.00 0.01 7 8 9 E" A2" A1' Frequencies -- 708.9664 731.1401 864.6443 Red. masses -- 1.1573 1.2617 7.4082 Frc consts -- 0.3427 0.3974 3.2632 IR Inten -- 0.0000 60.1605 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 -0.01 0.00 2 1 0.00 0.00 0.07 0.00 0.00 0.08 0.00 -0.02 0.00 3 5 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.01 0.00 0.00 4 1 0.00 0.00 0.07 0.00 0.00 0.08 -0.02 0.01 0.00 5 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 6 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 7 7 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 -0.39 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 0.04 0.00 0.00 0.02 0.35 -0.20 0.00 10 1 0.00 0.00 -0.41 0.00 0.00 0.56 0.36 -0.21 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 12 1 0.00 0.00 0.80 0.00 0.00 0.56 -0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 927.7528 927.7528 936.9686 Red. masses -- 1.4793 1.4793 1.4554 Frc consts -- 0.7502 0.7502 0.7528 IR Inten -- 0.0000 0.0000 235.5529 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 0.10 2 1 0.00 0.00 -0.77 0.00 0.00 0.06 0.00 0.00 -0.49 3 5 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 0.10 4 1 0.00 0.00 0.33 0.00 0.00 -0.70 0.00 0.00 -0.49 5 5 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 0.10 6 1 0.00 0.00 0.44 0.00 0.00 0.64 0.00 0.00 -0.49 7 7 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.06 8 1 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 0.27 9 7 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.06 10 1 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 0.27 11 7 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.06 12 1 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 0.27 13 14 15 E' E' A1' Frequencies -- 944.7678 944.7678 945.0825 Red. masses -- 1.6466 1.6466 5.7223 Frc consts -- 0.8660 0.8660 3.0114 IR Inten -- 0.0044 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.10 -0.05 0.00 -0.04 -0.12 0.00 0.00 0.40 0.00 2 1 0.65 -0.05 0.00 -0.26 -0.13 0.00 0.00 0.42 0.00 3 5 -0.03 0.12 0.00 0.12 0.01 0.00 0.34 -0.20 0.00 4 1 0.20 0.52 0.00 0.31 0.32 0.00 0.36 -0.21 0.00 5 5 -0.10 -0.08 0.00 -0.07 0.08 0.00 -0.34 -0.20 0.00 6 1 -0.07 -0.16 0.00 -0.37 0.59 0.00 -0.36 -0.21 0.00 7 7 0.04 -0.03 0.00 -0.02 -0.08 0.00 0.00 0.01 0.00 8 1 0.30 -0.04 0.00 -0.12 -0.09 0.00 0.00 -0.01 0.00 9 7 -0.03 0.06 0.00 0.08 -0.01 0.00 0.01 0.00 0.00 10 1 0.08 0.25 0.00 0.17 0.14 0.00 -0.01 0.01 0.00 11 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 12 1 -0.06 -0.09 0.00 -0.17 0.27 0.00 0.01 0.01 0.00 16 17 18 A2' E' E' Frequencies -- 1051.9690 1080.7701 1080.7701 Red. masses -- 1.0305 1.2589 1.2589 Frc consts -- 0.6719 0.8664 0.8664 IR Inten -- 0.0000 0.2070 0.2073 Atom AN X Y Z X Y Z X Y Z 1 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.00 2 1 0.49 0.00 0.00 -0.52 -0.01 0.00 0.05 -0.05 0.00 3 5 0.00 0.01 0.00 -0.04 0.01 0.00 0.02 -0.03 0.00 4 1 -0.25 -0.43 0.00 -0.19 -0.24 0.00 -0.18 -0.38 0.00 5 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.03 0.00 6 1 -0.25 0.43 0.00 -0.15 0.16 0.00 0.22 -0.42 0.00 7 7 0.02 0.00 0.00 0.09 0.00 0.00 -0.01 -0.04 0.00 8 1 0.30 0.00 0.00 0.61 0.00 0.00 -0.06 -0.04 0.00 9 7 -0.01 -0.02 0.00 0.00 0.06 0.00 0.06 0.06 0.00 10 1 -0.15 -0.26 0.00 0.15 0.33 0.00 0.27 0.42 0.00 11 7 -0.01 0.02 0.00 -0.01 -0.05 0.00 -0.06 0.07 0.00 12 1 -0.15 0.26 0.00 0.10 -0.24 0.00 -0.29 0.48 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.9288 1314.1838 1400.3837 Red. masses -- 4.3119 1.4719 1.9469 Frc consts -- 3.9437 1.4978 2.2495 IR Inten -- 0.0000 0.0000 10.6714 Atom AN X Y Z X Y Z X Y Z 1 5 -0.29 0.00 0.00 -0.01 0.00 0.00 0.20 -0.01 0.00 2 1 0.29 0.00 0.00 -0.24 0.00 0.00 -0.46 -0.01 0.00 3 5 0.14 0.25 0.00 0.01 0.01 0.00 0.01 0.13 0.00 4 1 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.21 -0.20 0.00 5 5 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.02 -0.10 0.00 6 1 -0.14 0.25 0.00 0.12 -0.21 0.00 -0.18 0.11 0.00 7 7 -0.15 0.00 0.00 -0.11 0.00 0.00 0.07 -0.01 0.00 8 1 -0.39 0.00 0.00 0.51 0.00 0.00 -0.61 -0.01 0.00 9 7 0.07 0.13 0.00 0.05 0.09 0.00 -0.04 0.07 0.00 10 1 0.19 0.33 0.00 -0.26 -0.44 0.00 -0.24 -0.28 0.00 11 7 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.05 -0.06 0.00 12 1 0.19 -0.33 0.00 -0.26 0.44 0.00 -0.19 0.17 0.00 22 23 24 E' E' E' Frequencies -- 1400.3837 1492.6128 1492.6128 Red. masses -- 1.9469 4.2417 4.2417 Frc consts -- 2.2495 5.5678 5.5678 IR Inten -- 10.6679 494.1559 494.1211 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 0.07 0.00 0.27 -0.01 0.00 0.01 0.17 0.00 2 1 -0.05 0.10 0.00 -0.25 -0.01 0.00 -0.01 0.20 0.00 3 5 -0.12 -0.12 0.00 0.19 0.03 0.00 0.05 0.24 0.00 4 1 0.13 0.35 0.00 0.10 -0.19 0.00 -0.19 -0.15 0.00 5 5 0.12 -0.15 0.00 0.20 -0.05 0.00 -0.03 0.24 0.00 6 1 -0.18 0.39 0.00 0.08 0.20 0.00 0.20 -0.13 0.00 7 7 0.01 0.08 0.00 -0.28 0.00 0.00 -0.01 -0.09 0.00 8 1 -0.07 0.09 0.00 0.61 0.00 0.00 0.03 -0.09 0.00 9 7 -0.07 -0.03 0.00 -0.14 -0.07 0.00 -0.09 -0.24 0.00 10 1 0.20 0.45 0.00 0.07 0.28 0.00 0.31 0.44 0.00 11 7 0.06 -0.04 0.00 -0.14 0.09 0.00 0.08 -0.23 0.00 12 1 -0.25 0.50 0.00 0.10 -0.32 0.00 -0.30 0.42 0.00 25 26 27 E' E' A1' Frequencies -- 2640.3981 2640.3981 2650.3198 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5131 4.5131 4.5563 IR Inten -- 283.6234 283.6504 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 2 1 0.00 0.77 0.00 0.00 0.25 0.00 0.00 0.57 0.00 3 5 0.05 -0.03 0.00 -0.04 0.03 0.00 -0.05 0.03 0.00 4 1 -0.52 0.30 0.00 0.47 -0.28 0.00 0.50 -0.29 0.00 5 5 -0.02 -0.01 0.00 -0.07 -0.04 0.00 0.05 0.03 0.00 6 1 0.15 0.08 0.00 0.69 0.40 0.00 -0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.3169 3643.1410 3643.1410 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4121 8.4152 8.4152 IR Inten -- 0.0000 39.6293 39.6293 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.04 0.00 8 1 0.00 0.58 0.00 0.00 -0.58 0.00 0.00 -0.57 0.00 9 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 10 1 0.50 -0.29 0.00 -0.18 0.11 0.00 0.68 -0.39 0.00 11 7 0.04 0.02 0.00 0.05 0.03 0.00 -0.01 -0.01 0.00 12 1 -0.50 -0.29 0.00 -0.68 -0.39 0.00 0.18 0.11 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.48540 342.48540 684.97081 X 0.97896 -0.20404 0.00000 Y 0.20404 0.97896 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25290 0.25290 0.12645 Rotational constants (GHZ): 5.26954 5.26954 2.63477 Zero-point vibrational energy 245780.3 (Joules/Mol) 58.74289 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.01 416.01 581.23 755.25 755.25 (Kelvin) 1020.04 1020.04 1051.95 1244.03 1334.83 1334.83 1348.09 1359.31 1359.31 1359.76 1513.55 1554.99 1554.99 1792.61 1890.82 2014.84 2014.84 2147.53 2147.53 3798.94 3798.94 3813.21 5239.04 5241.66 5241.66 Zero-point correction= 0.093613 (Hartree/Particle) Thermal correction to Energy= 0.098826 Thermal correction to Enthalpy= 0.099770 Thermal correction to Gibbs Free Energy= 0.067177 Sum of electronic and zero-point Energies= -242.590975 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.014 20.452 68.599 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.237 14.490 7.178 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126169D-30 -30.899048 -71.147688 Total V=0 0.144457D+13 12.159739 27.998833 Vib (Bot) 0.259968D-42 -42.585080 -98.055771 Vib (Bot) 1 0.661689D+00 -0.179346 -0.412960 Vib (Bot) 2 0.661689D+00 -0.179346 -0.412960 Vib (Bot) 3 0.439917D+00 -0.356629 -0.821168 Vib (Bot) 4 0.306108D+00 -0.514125 -1.183816 Vib (Bot) 5 0.306108D+00 -0.514125 -1.183816 Vib (V=0) 0.297651D+01 0.473707 1.090750 Vib (V=0) 1 0.132936D+01 0.123641 0.284695 Vib (V=0) 2 0.132936D+01 0.123641 0.284695 Vib (V=0) 3 0.116598D+01 0.066691 0.153561 Vib (V=0) 4 0.108626D+01 0.035934 0.082742 Vib (V=0) 5 0.108626D+01 0.035934 0.082742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169112D+05 4.228173 9.735729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000096324 0.000055613 0.000000000 2 1 0.000035725 -0.000020626 0.000000000 3 5 0.000000000 -0.000111225 0.000000000 4 1 0.000000000 0.000041252 0.000000000 5 5 0.000096324 0.000055613 0.000000000 6 1 -0.000035725 -0.000020626 0.000000000 7 7 -0.000174094 0.000100513 0.000000000 8 1 0.000011343 -0.000006549 0.000000000 9 7 0.000000000 -0.000201027 0.000000000 10 1 0.000000000 0.000013098 0.000000000 11 7 0.000174094 0.000100513 0.000000000 12 1 -0.000011343 -0.000006549 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201027 RMS 0.000067488 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 --- 0.00859 0.00859 0.01375 0.02645 0.03931 Eigenvalues --- 0.03931 0.04349 0.04713 0.04713 0.05460 Eigenvalues --- 0.05460 0.08138 0.08138 0.13847 0.16563 Eigenvalues --- 0.16563 0.17014 0.17474 0.22368 0.32872 Eigenvalues --- 0.32872 0.60021 0.60021 0.71545 0.74286 Eigenvalues --- 0.99847 0.99847 1.15147 1.15147 1.15376 Angle between quadratic step and forces= 43.27 degrees. ClnCor: largest displacement from symmetrization is 6.02D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-15 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.37447 -0.00010 0.00000 -0.00016 -0.00016 2.37431 Y1 -1.37090 0.00006 0.00000 0.00009 0.00009 -1.37081 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33020 0.00004 0.00000 0.00001 0.00001 4.33022 Y2 -2.50004 -0.00002 0.00000 -0.00001 -0.00001 -2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 2.74180 -0.00011 0.00000 -0.00018 -0.00018 2.74161 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 5.00009 0.00004 0.00000 0.00001 0.00001 5.00010 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.37447 0.00010 0.00000 0.00016 0.00016 -2.37431 Y5 -1.37090 0.00006 0.00000 0.00009 0.00009 -1.37081 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33020 -0.00004 0.00000 -0.00001 -0.00001 -4.33022 Y6 -2.50004 -0.00002 0.00000 -0.00001 -0.00001 -2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.30625 -0.00017 0.00000 -0.00039 -0.00039 -2.30664 Y7 1.33152 0.00010 0.00000 0.00022 0.00022 1.33174 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.95873 0.00001 0.00000 -0.00034 -0.00034 -3.95907 Y8 2.28557 -0.00001 0.00000 0.00020 0.00020 2.28577 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.66303 -0.00020 0.00000 -0.00045 -0.00045 -2.66348 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.57115 0.00001 0.00000 -0.00039 -0.00039 -4.57154 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30625 0.00017 0.00000 0.00039 0.00039 2.30664 Y11 1.33152 0.00010 0.00000 0.00022 0.00022 1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.95873 -0.00001 0.00000 0.00034 0.00034 3.95907 Y12 2.28557 -0.00001 0.00000 0.00020 0.00020 2.28577 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.590995D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d,p)|B3H6N3|PG1616|11 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine Frequency 2||0,1|B,1.256513887,-0.7254486352,0.|H,2.29144543 53,-1.3229666481,0.|B,0.0000000052,1.4508972664,0.|H,0.0000000094,2.64 59332849,0.|B,-1.2565138922,-0.7254486263,0.|H,-2.2914454447,-1.322966 6318,0.|N,-1.2204168793,0.7046080212,0.|H,-2.0948696541,1.2094735703,0 .|N,-0.000000005,-1.4092160288,0.|H,-0.0000000086,-2.4189471207,0.|N,1 .2204168843,0.7046080125,0.|H,2.0948696627,1.2094735554,0.||Version=EM 64W-G09RevD.01|State=1-A1'|HF=-242.6845879|RMSD=2.352e-009|RMSF=6.749e -005|ZeroPoint=0.0936128|Thermal=0.0988261|Dipole=0.,0.,0.|DipoleDeriv =1.0316981,0.0847662,0.,0.0847662,1.1295776,0.,0.,0.,0.3524722,-0.3053 827,0.1008795,0.,0.1008795,-0.1888971,0.,0.,0.,-0.1248618,1.1784842,0. 0000281,0.,0.0000273,0.9827854,0.,0.,0.,0.3524983,-0.1306661,-0.000019 3,0.,-0.000021,-0.3636225,0.,0.,0.,-0.1248708,1.0316861,-0.0847266,0., -0.0847258,1.1295835,0.,0.,0.,0.3524983,-0.305366,-0.1008841,0.,-0.100 8823,-0.1889227,0.,0.,0.,-0.1248708,-0.8182787,-0.2941897,0.,-0.294189 7,-1.1579798,0.,0.,0.,-0.484973,0.1408461,0.0237771,0.,0.0237771,0.168 3016,0.,0.,0.,0.2573255,-1.3277467,-0.0000103,0.,-0.0000152,-0.6484015 ,0.,0.,0.,-0.4849461,0.1820253,-0.0000106,0.,0.0000113,0.1271131,0.,0. ,0.,0.2573093,-0.8182267,0.2941563,0.,0.2941612,-1.1579214,0.,0.,0.,-0 .4849461,0.1408409,-0.0237666,0.,-0.0237884,0.1682976,0.,0.,0.,0.25730 93|Polar=62.4394409,0.0007379,62.440293,0.,0.,27.6391053|PG=D03H [3C2( H1B1.N1H1)]|NImag=0||0.55129748,-0.01022762,0.53948764,0.,0.,0.1326361 0,-0.17981350,0.07792348,0.,0.19461468,0.07792348,-0.08983522,0.,-0.08 728779,0.09382343,0.,0.,-0.04289473,0.,0.,0.02099636,0.02637092,0.0547 2859,0.,0.00035818,-0.00496299,0.,0.53358272,0.02109437,-0.01740549,0. ,-0.00117336,-0.00215921,0.,0.,0.55720240,0.,0.,0.00292491,0.,0.,0.003 69246,0.,0.,0.13263610,-0.00418698,-0.00233884,0.,0.00003641,0.0011277 9,0.,-0.04484608,0.,0.,0.04342780,0.00145079,0.00238595,0.,0.00020936, -0.00073560,0.,0.,-0.22480265,0.,0.,0.24501031,0.,0.,0.00369246,0.,0., -0.00048464,0.,0.,-0.04289473,0.,0.,0.02099636,-0.03929369,-0.01681711 ,0.,0.00112726,-0.00072933,0.,0.02637092,-0.02109437,0.,-0.00418698,-0 .00145079,0.,0.55129748,0.01681711,0.04825912,0.,-0.00451897,-0.002928 28,0.,-0.05472859,-0.01740549,0.,0.00233884,0.00238595,0.,0.01022762,0 .53948764,0.,0.,0.00292491,0.,0.,0.00369246,0.,0.,0.00292491,0.,0.,0.0 0369246,0.,0.,0.13263610,0.00112726,0.00451897,0.,-0.00112160,-0.00045 921,0.,0.00035818,0.00117336,0.,0.00003641,-0.00020936,0.,-0.17981350, -0.07792348,0.,0.19461468,0.00072933,-0.00292828,0.,0.00045921,0.00042 241,0.,0.00496299,-0.00215921,0.,-0.00112779,-0.00073560,0.,-0.0779234 8,-0.08983522,0.,0.08728779,0.09382343,0.,0.,0.00369246,0.,0.,-0.00048 464,0.,0.,0.00369246,0.,0.,-0.00048464,0.,0.,-0.04289473,0.,0.,0.02099 636,-0.00930609,-0.02120653,0.,0.00027263,0.00159683,0.,-0.23136147,-0 .11001592,0.,0.00121401,-0.00178182,0.,-0.10284895,0.01128974,0.,0.003 52512,-0.02387353,0.,0.72847360,-0.02120653,-0.03379328,0.,0.00159683, 0.00211648,0.,-0.06290699,-0.15984854,0.,-0.02520785,-0.01128700,0.,-0 .03581919,-0.28836105,0.,-0.00044750,-0.01359811,0.,-0.07510402,0.6417 5095,0.,0.,-0.00398007,0.,0.,-0.00048871,0.,0.,-0.04744855,0.,0.,0.011 17988,0.,0.,-0.04744855,0.,0.,0.01117988,0.,0.,0.07158146,-0.00017367, -0.00124215,0.,0.00007261,0.00006279,0.,-0.01556437,0.01830627,0.,0.00 203565,-0.00009647,0.,0.00244541,-0.00265800,0.,0.00010821,-0.00037156 ,0.,-0.35593265,0.17122698,0.,0.36851733,-0.00124215,-0.00160798,0.,0. 00006279,0.00014511,0.,-0.01305596,0.01147994,0.,0.00074125,-0.0001620 1,0.,0.02870422,-0.00652984,0.,-0.00120928,0.00176543,0.,0.17122698,-0 .15821677,0.,-0.18083408,0.15970813,0.,0.,-0.00035646,0.,0.,-0.0005581 6,0.,0.,-0.00187110,0.,0.,-0.00291413,0.,0.,-0.00187110,0.,0.,-0.00291 413,0.,0.,-0.01934343,0.,0.,0.01853006,-0.25260459,-0.05064227,0.,-0.0 1984862,-0.01304734,0.,-0.04603688,0.,0.,0.00303841,0.,0.,-0.25260458, 0.05064227,0.,-0.01984862,0.01304734,0.,0.02219945,0.04946542,0.,0.002 23463,-0.00114690,0.,0.59838962,-0.09775120,-0.13860542,0.,0.01037870, 0.00977563,0.,0.,0.00293750,0.,0.,-0.00064930,0.,0.09775120,-0.1386054 2,0.,-0.01037870,0.00977563,0.,0.03212912,-0.02490918,0.,-0.00068742,- 0.00592051,0.,0.,0.77183493,0.,0.,-0.04744855,0.,0.,0.01117988,0.,0.,- 0.00398007,0.,0.,-0.00048871,0.,0.,-0.04744855,0.,0.,0.01117988,0.,0., 0.00801341,0.,0.,0.00437047,0.,0.,0.07158146,0.00699232,-0.02607907,0. ,0.00066660,0.00153167,0.,-0.00232514,0.,0.,0.00018136,0.,0.,0.0069923 2,0.02607907,0.,0.00066660,-0.00153167,0.,-0.00467601,0.00284296,0.,0. 00011732,0.00138768,0.,-0.05935883,0.,0.,0.05530352,0.00528316,-0.0110 7674,0.,0.00069395,0.00120704,0.,0.,0.00054349,0.,0.,0.00003636,0.,-0. 00528316,-0.01107674,0.,-0.00069395,0.00120704,0.,0.00330244,0.0009901 3,0.,-0.00035871,-0.00047676,0.,0.,-0.45479059,0.,0.,0.47292193,0.,0., -0.00187110,0.,0.,-0.00291413,0.,0.,-0.00035646,0.,0.,-0.00055816,0.,0 .,-0.00187110,0.,0.,-0.00291413,0.,0.,0.00437047,0.,0.,0.00127786,0.,0 .,-0.01934343,0.,0.,0.01853006,-0.10284895,-0.01128975,0.,0.00352512,0 .02387353,0.,-0.23136146,0.11001592,0.,0.00121401,0.00178182,0.,-0.009 30609,0.02120653,0.,0.00027263,-0.00159683,0.,-0.04846349,-0.00866815, 0.,-0.00308744,-0.00376012,0.,0.02219945,-0.03212912,0.,-0.00467601,-0 .00330244,0.,0.72847360,0.03581919,-0.28836105,0.,0.00044750,-0.013598 11,0.,0.06290699,-0.15984854,0.,0.02520785,-0.01128700,0.,0.02120653,- 0.03379328,0.,-0.00159683,0.00211648,0.,0.00866815,0.04575377,0.,-0.00 421960,-0.00059844,0.,-0.04946542,-0.02490918,0.,-0.00284296,0.0009901 3,0.,0.07510402,0.64175095,0.,0.,-0.04744855,0.,0.,0.01117988,0.,0.,-0 .04744855,0.,0.,0.01117988,0.,0.,-0.00398007,0.,0.,-0.00048871,0.,0.,0 .00801341,0.,0.,0.00437047,0.,0.,0.00801341,0.,0.,0.00437047,0.,0.,0.0 7158146,0.00244541,0.00265800,0.,0.00010821,0.00037156,0.,-0.01556437, -0.01830627,0.,0.00203565,0.00009647,0.,-0.00017367,0.00124215,0.,0.00 007261,-0.00006279,0.,-0.00308744,0.00421960,0.,-0.00077380,-0.0008732 0,0.,0.00223463,0.00068742,0.,0.00011732,0.00035871,0.,-0.35593265,-0. 17122697,0.,0.36851733,-0.02870422,-0.00652984,0.,0.00120928,0.0017654 3,0.,0.01305596,0.01147994,0.,-0.00074125,-0.00016201,0.,0.00124215,-0 .00160798,0.,-0.00006279,0.00014511,0.,0.00376012,-0.00059844,0.,0.000 87320,0.00041435,0.,0.00114690,-0.00592051,0.,-0.00138768,-0.00047676, 0.,-0.17122697,-0.15821677,0.,0.18083407,0.15970813,0.,0.,-0.00187110, 0.,0.,-0.00291413,0.,0.,-0.00187110,0.,0.,-0.00291413,0.,0.,-0.0003564 6,0.,0.,-0.00055816,0.,0.,0.00437047,0.,0.,0.00127786,0.,0.,0.00437047 ,0.,0.,0.00127786,0.,0.,-0.01934343,0.,0.,0.01853006||0.00009632,-0.00 005561,0.,-0.00003572,0.00002063,0.,0.,0.00011123,0.,0.,-0.00004125,0. ,-0.00009632,-0.00005561,0.,0.00003572,0.00002063,0.,0.00017409,-0.000 10051,0.,-0.00001134,0.00000655,0.,0.,0.00020103,0.,0.,-0.00001310,0., -0.00017409,-0.00010051,0.,0.00001134,0.00000655,0.|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 8 minutes 11.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 14:11:55 2018.