Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7264. 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 04-May-2018 ****************************************** %chk=H:\2ndyearlab\JP_BORAZINE_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -2.6459 0. H -2.09511 -1.20961 0. H -2.29141 1.32295 0. H 0. 2.41922 0. H 2.29141 1.32295 0. H 2.09511 -1.20961 0. B 1.25657 0.72548 0. B 0. -1.45096 0. B -1.25657 0.72548 0. N 0. 1.40949 0. N -1.22065 -0.70474 0. N 1.22065 -0.70474 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 1 0 0.000000 -2.645896 0.000000 2 1 0 -2.095109 -1.209612 0.000000 3 1 0 -2.291413 1.322948 0.000000 4 1 0 0.000000 2.419224 0.000000 5 1 0 2.291413 1.322948 0.000000 6 1 0 2.095109 -1.209612 0.000000 7 5 0 1.256568 0.725480 0.000000 8 5 0 0.000000 -1.450960 0.000000 9 5 0 -1.256568 0.725480 0.000000 10 7 0 0.000000 1.409485 0.000000 11 7 0 -1.220650 -0.704742 0.000000 12 7 0 1.220650 -0.704742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540156 0.000000 3 H 4.582826 2.540157 0.000000 4 H 5.065120 4.190219 2.540156 0.000000 5 H 4.582826 5.065119 4.582826 2.540156 0.000000 6 H 2.540156 4.190218 5.065119 4.190219 2.540157 7 B 3.597935 3.870183 3.597935 2.108965 1.194936 8 B 1.194936 2.108964 3.597935 3.870184 3.597935 9 B 3.597935 2.108965 1.194936 2.108965 3.597935 10 N 4.055381 3.353975 2.293046 1.009739 2.293046 11 N 2.293047 1.009739 2.293046 3.353975 4.055381 12 N 2.293047 3.353975 4.055381 3.353975 2.293046 6 7 8 9 10 6 H 0.000000 7 B 2.108965 0.000000 8 B 2.108964 2.513136 0.000000 9 B 3.870183 2.513136 2.513136 0.000000 10 N 3.353975 1.430673 2.860445 1.430673 0.000000 11 N 3.353975 2.860445 1.430674 1.430673 2.441299 12 N 1.009739 1.430673 1.430674 2.860445 2.441299 11 12 11 N 0.000000 12 N 2.441300 0.000000 Stoichiometry B3H6N3 Framework group C3H[SGH(B3H6N3)] Deg. of freedom 7 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.645896 0.000000 0.000000 2 1 0 -1.209612 2.095109 0.000000 3 1 0 1.322948 2.291413 0.000000 4 1 0 2.419224 0.000000 0.000000 5 1 0 1.322948 -2.291413 0.000000 6 1 0 -1.209612 -2.095109 0.000000 7 5 0 0.725480 -1.256568 0.000000 8 5 0 -1.450960 0.000000 0.000000 9 5 0 0.725480 1.256568 0.000000 10 7 0 1.409485 0.000000 0.000000 11 7 0 -0.704742 1.220650 0.000000 12 7 0 -0.704742 -1.220650 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684085 5.2684085 2.6342042 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7428787475 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= 8.27D-03 NBF= 90 30 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 90 30 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E") (E") (E') (E') (E') (E') (A") (A') (E') (E') (A') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=40482890. 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. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. SCF Done: E(RB3LYP) = -242.684598707 A.U. after 11 cycles NFock= 11 Conv=0.44D-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=40424386. 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 3.44D+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= 5.81D+00 6.83D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 2.04D-01 8.94D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.56D-03 9.25D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.82D-05 8.92D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.36D-07 4.86D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.47D-10 3.80D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 6.35D-13 1.57D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 105 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') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (E') (E') (A') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E") (E") (E') (E') (A') (A") (A') (E') (E') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (E') (E') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88852 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28695 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30854 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98904 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11327 3.14820 3.14820 3.15237 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56572 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02027 4.16618 4.16618 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A')--O (A')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00061 0.00004 2 2S 0.00000 0.00000 0.00006 0.00411 0.00002 3 3PX -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 4 3PY 0.00001 -0.00001 0.00000 0.00000 -0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00006 0.00016 0.00014 -0.00023 -0.00002 7 2S 0.00012 -0.00029 -0.00033 0.00026 -0.00041 8 3PX 0.00002 -0.00004 -0.00002 0.00012 -0.00032 9 3PY -0.00003 0.00008 0.00003 -0.00021 0.00006 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00049 12 2S 0.00000 0.00000 0.00006 0.00411 0.00030 13 3PX -0.00001 0.00001 0.00001 0.00001 0.00011 14 3PY -0.00001 0.00000 0.00002 0.00001 0.00009 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00011 -0.00013 0.00014 -0.00023 0.00000 17 2S 0.00019 0.00025 -0.00033 0.00026 0.00003 18 3PX -0.00006 -0.00007 0.00004 -0.00024 -0.00001 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00055 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00053 22 2S 0.00000 0.00000 0.00006 0.00411 -0.00032 23 3PX 0.00001 0.00000 0.00001 0.00001 -0.00011 24 3PY 0.00000 0.00001 -0.00002 -0.00001 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00017 -0.00002 0.00014 -0.00023 0.00002 27 2S -0.00031 0.00004 -0.00033 0.00026 0.00038 28 3PX -0.00005 0.00001 -0.00002 0.00012 0.00036 29 3PY -0.00008 0.00001 -0.00003 0.00021 0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.72627 32 2S 0.00004 -0.00011 0.00022 0.03277 0.04135 33 2PX -0.00042 -0.00008 -0.00015 -0.00080 -0.00057 34 2PY -0.00017 -0.00023 0.00025 0.00139 0.00108 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00018 0.00044 -0.00054 -0.00460 -0.00873 37 3PX 0.00032 0.00005 0.00004 -0.00283 0.00168 38 3PY 0.00012 0.00019 -0.00007 0.00490 -0.00209 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00021 -0.00007 0.00021 -0.00478 -0.00626 41 4YY -0.00013 -0.00014 0.00011 -0.00456 -0.00693 42 4ZZ -0.00002 0.00004 -0.00006 -0.00588 -0.00751 43 4XY -0.00008 -0.00010 0.00009 -0.00022 0.00028 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.57325 -0.05141 47 2S 0.00007 0.00009 0.00022 0.03277 -0.00293 48 2PX 0.00010 0.00013 0.00029 0.00160 -0.00009 49 2PY -0.00038 0.00030 0.00000 0.00000 0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00029 -0.00038 -0.00054 -0.00460 0.00062 52 3PX -0.00010 -0.00012 -0.00008 0.00566 0.00019 53 3PY 0.00029 -0.00022 0.00000 0.00000 0.00093 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00003 0.00003 0.00007 -0.00446 0.00049 56 4YY 0.00011 0.00014 0.00025 -0.00489 0.00044 57 4ZZ -0.00003 -0.00004 -0.00006 -0.00588 0.00053 58 4XY -0.00018 0.00014 0.00000 0.00000 -0.00044 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.57325 -0.67486 62 2S -0.00012 0.00002 0.00022 0.03277 -0.03842 63 2PX 0.00002 -0.00043 -0.00015 -0.00080 0.00051 64 2PY 0.00018 0.00022 -0.00025 -0.00139 0.00101 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00047 -0.00007 -0.00054 -0.00460 0.00812 67 3PX -0.00003 0.00032 0.00004 -0.00283 -0.00168 68 3PY -0.00016 -0.00016 0.00007 -0.00490 -0.00187 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00012 0.00019 0.00021 -0.00478 0.00577 71 4YY -0.00010 -0.00016 0.00011 -0.00456 0.00648 72 4ZZ 0.00005 -0.00001 -0.00006 -0.00588 0.00698 73 4XY 0.00008 0.00010 -0.00009 0.00022 0.00023 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 10 N 1S -0.50008 -0.63776 0.57308 -0.00007 -0.00002 77 2S -0.01752 -0.02235 0.02017 0.00097 -0.00001 78 2PX -0.00023 -0.00030 0.00025 -0.00038 -0.00001 79 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00227 -0.00289 0.00246 -0.00857 0.00008 82 3PX 0.00007 0.00009 0.00010 0.00492 0.00005 83 3PY 0.00002 -0.00002 0.00000 0.00000 0.00317 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00420 0.00536 -0.00491 0.00006 -0.00003 86 4YY 0.00435 0.00555 -0.00501 0.00042 -0.00001 87 4ZZ 0.00427 0.00545 -0.00486 0.00066 0.00000 88 4XY -0.00002 0.00002 0.00000 0.00000 0.00035 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.30228 0.75196 0.57308 -0.00007 0.00025 92 2S -0.01059 0.02635 0.02017 0.00097 0.00013 93 2PX 0.00007 -0.00018 -0.00012 0.00019 -0.00016 94 2PY -0.00012 0.00030 0.00021 -0.00033 0.00004 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00137 0.00341 0.00246 -0.00857 -0.00106 97 3PX 0.00000 0.00006 -0.00005 -0.00246 0.00157 98 3PY 0.00005 -0.00009 0.00009 0.00426 0.00010 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00263 -0.00648 -0.00499 0.00033 0.00015 101 4YY 0.00254 -0.00638 -0.00493 0.00015 0.00049 102 4ZZ 0.00258 -0.00643 -0.00486 0.00066 -0.00004 103 4XY 0.00003 -0.00012 -0.00005 0.00018 -0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.80236 -0.11420 0.57308 -0.00007 -0.00024 107 2S 0.02812 -0.00400 0.02017 0.00097 -0.00012 108 2PX -0.00019 0.00003 -0.00012 0.00019 0.00018 109 2PY -0.00032 0.00005 -0.00021 0.00033 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00364 -0.00052 0.00246 -0.00857 0.00099 112 3PX 0.00006 0.00001 -0.00005 -0.00246 -0.00185 113 3PY 0.00009 -0.00003 -0.00009 -0.00426 0.00031 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00692 0.00101 -0.00499 0.00033 -0.00010 116 4YY -0.00680 0.00094 -0.00493 0.00015 -0.00049 117 4ZZ -0.00686 0.00098 -0.00486 0.00066 0.00004 118 4XY 0.00012 0.00000 0.00005 -0.00018 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (A')--O (E')--O (E')--O (A')--O Eigenvalues -- -6.74679 -0.88852 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00059 0.01312 0.00168 -0.01356 0.01442 2 2S -0.00036 -0.00099 -0.00025 0.00200 0.00444 3 3PX 0.00017 0.00180 0.00026 -0.00211 0.00219 4 3PY -0.00001 0.00000 0.00168 0.00021 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.07131 0.12430 -0.05259 0.15888 7 2S 0.00020 0.00672 0.02588 -0.01095 0.08546 8 3PX -0.00038 0.00472 0.00794 -0.00333 0.00417 9 3PY -0.00034 -0.00817 -0.01373 0.00582 -0.00723 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00033 0.01312 0.01091 0.00824 0.01442 12 2S 0.00020 -0.00099 -0.00161 -0.00122 0.00444 13 3PX -0.00002 -0.00090 -0.00173 0.00053 -0.00110 14 3PY 0.00012 -0.00156 -0.00095 -0.00179 -0.00190 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00003 0.07131 -0.01661 0.13394 0.15888 17 2S -0.00046 0.00672 -0.00346 0.02789 0.08546 18 3PX 0.00024 -0.00944 0.00212 -0.01709 -0.00834 19 3PY -0.00004 0.00000 0.00003 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00026 0.01312 -0.01259 0.00533 0.01442 22 2S 0.00016 -0.00099 0.00186 -0.00078 0.00444 23 3PX -0.00003 -0.00090 0.00155 0.00094 -0.00110 24 3PY -0.00010 0.00156 -0.00136 0.00150 0.00190 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.07131 -0.10769 -0.08136 0.15888 27 2S 0.00026 0.00672 -0.02242 -0.01694 0.08546 28 3PX -0.00034 0.00472 -0.00689 -0.00517 0.00417 29 3PY 0.00034 0.00817 -0.01189 -0.00900 0.00723 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.35995 -0.06918 0.04951 -0.02094 0.03780 32 2S -0.02049 0.09786 -0.07438 0.03147 -0.06509 33 2PX 0.00039 -0.03314 0.06478 0.09867 0.05595 34 2PY -0.00048 0.05739 -0.00772 0.07606 -0.09690 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00433 0.01729 -0.00110 0.00047 -0.04679 37 3PX 0.00007 0.00659 -0.01263 -0.00511 0.01344 38 3PY 0.00156 -0.01141 0.01321 -0.01162 -0.02329 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00347 0.01124 -0.01527 -0.01359 0.00324 41 4YY 0.00307 0.00610 0.00523 0.01783 -0.01009 42 4ZZ 0.00372 -0.00994 0.00637 -0.00269 0.00479 43 4XY -0.00038 0.00514 -0.00131 0.01392 0.01333 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.80894 -0.06918 -0.00662 0.05335 0.03780 47 2S 0.04606 0.09786 0.00994 -0.08015 -0.06509 48 2PX 0.00136 0.06627 0.00522 -0.04211 -0.11190 49 2PY 0.00001 0.00000 0.13305 0.01650 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00973 0.01729 0.00015 -0.00119 -0.04679 52 3PX -0.00295 -0.01318 -0.00237 0.01913 -0.02689 53 3PY 0.00006 0.00000 -0.01103 -0.00137 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00776 0.00353 -0.00015 0.00118 -0.01675 56 4YY -0.00693 0.01381 0.00149 -0.01199 0.00990 57 4ZZ -0.00836 -0.00994 -0.00085 0.00686 0.00479 58 4XY -0.00003 0.00000 0.02443 0.00303 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.44899 -0.06918 -0.04289 -0.03240 0.03780 62 2S -0.02556 0.09786 0.06444 0.04868 -0.06509 63 2PX 0.00046 -0.03314 -0.08692 0.07986 0.05595 64 2PY 0.00061 -0.05739 0.01109 -0.07564 0.09690 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00540 0.01729 0.00096 0.00072 -0.04679 67 3PX -0.00014 0.00659 0.01349 -0.00187 0.01344 68 3PY -0.00181 0.01141 0.00997 0.01450 0.02329 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00423 0.01124 0.01812 -0.00945 0.00324 71 4YY 0.00392 0.00610 -0.00943 0.01602 -0.01009 72 4ZZ 0.00464 -0.00994 -0.00552 -0.00417 0.00479 73 4XY 0.00041 -0.00514 0.00213 -0.01382 -0.01333 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 10 N 1S 0.00028 -0.11422 0.02105 -0.16978 -0.01436 77 2S 0.00015 0.23216 -0.04319 0.34830 0.02938 78 2PX 0.00013 -0.01631 -0.00425 0.03427 0.26457 79 2PY -0.00002 0.00000 0.01829 0.00227 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00118 0.23342 -0.04377 0.35291 0.06456 82 3PX -0.00078 -0.00790 -0.00151 0.01217 0.10386 83 3PY 0.00020 0.00000 0.01448 0.00180 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00047 -0.00033 0.00062 -0.00500 0.00396 86 4YY 0.00023 -0.00063 0.00040 -0.00325 -0.00526 87 4ZZ -0.00005 -0.00792 0.00145 -0.01172 -0.00295 88 4XY 0.00002 0.00000 -0.00366 -0.00045 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00013 -0.11422 -0.15756 0.06666 -0.01436 92 2S -0.00007 0.23216 0.32323 -0.13674 0.02938 93 2PX -0.00018 0.00816 -0.00968 0.02142 -0.13229 94 2PY -0.00017 -0.01413 0.03113 -0.00316 0.22913 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00053 0.23342 0.32751 -0.13855 0.06456 97 3PX 0.00229 0.00395 -0.00072 0.01403 -0.05193 98 3PY 0.00172 -0.00684 0.01262 0.00258 0.08994 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00036 -0.00056 -0.00235 0.00399 -0.00296 101 4YY 0.00005 -0.00041 -0.00531 -0.00075 0.00165 102 4ZZ 0.00002 -0.00792 -0.01088 0.00460 -0.00295 103 4XY 0.00021 -0.00015 0.00009 -0.00204 -0.00461 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00016 -0.11422 0.13651 0.10312 -0.01436 107 2S -0.00008 0.23216 -0.28004 -0.21155 0.02938 108 2PX -0.00016 0.00816 0.00416 0.02314 -0.13229 109 2PY 0.00017 0.01413 0.02941 0.01067 -0.22913 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00066 0.23342 -0.28375 -0.21436 0.06456 112 3PX 0.00207 0.00395 -0.00272 0.01378 -0.05193 113 3PY -0.00170 0.00684 0.01287 0.00058 -0.08994 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00038 -0.00056 0.00130 0.00444 -0.00296 116 4YY -0.00001 -0.00041 0.00533 0.00057 0.00165 117 4ZZ 0.00003 -0.00792 0.00943 0.00712 -0.00295 118 4XY -0.00021 0.00015 -0.00041 0.00200 0.00461 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (E')--O (E')--O (E')--O (E')--O (A')--O Eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 1 1 H 1S -0.00443 0.10356 -0.05367 -0.06914 0.00000 2 2S -0.00153 0.03577 -0.03817 -0.04917 0.00000 3 3PX -0.00032 0.00745 -0.00279 -0.00360 0.00000 4 3PY -0.00064 -0.00003 -0.00157 0.00122 0.00125 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.07996 -0.05084 0.07872 -0.19307 0.00000 7 2S -0.04311 -0.02741 0.05971 -0.14645 0.00000 8 3PX 0.00185 -0.00816 0.00431 -0.00141 -0.00975 9 3PY 0.00655 -0.00123 -0.00007 0.00546 -0.00563 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.09190 -0.04794 0.08671 -0.01191 0.00000 12 2S 0.03174 -0.01656 0.06167 -0.00847 0.00000 13 3PX -0.00305 0.00221 -0.00249 -0.00140 0.00108 14 3PY -0.00587 0.00270 -0.00377 0.00152 -0.00063 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00405 0.09467 0.12785 0.16471 0.00000 17 2S -0.00218 0.05104 0.09697 0.12493 0.00000 18 3PX 0.00024 -0.00562 -0.00360 -0.00463 0.00000 19 3PY 0.00909 0.00039 0.00316 -0.00245 0.01126 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.08747 -0.05562 -0.03304 0.08105 0.00000 22 2S -0.03021 -0.01921 -0.02350 0.05764 0.00000 23 3PX 0.00285 0.00247 -0.00074 -0.00276 -0.00108 24 3PY -0.00562 -0.00319 -0.00241 0.00328 -0.00063 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.08401 -0.04383 -0.20656 0.02837 0.00000 27 2S 0.04530 -0.02363 -0.15668 0.02152 0.00000 28 3PX -0.00115 -0.00828 -0.00244 0.00383 0.00975 29 3PY 0.00642 0.00178 -0.00531 -0.00129 -0.00563 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.12813 0.08147 0.00493 -0.01209 0.00000 32 2S -0.21621 -0.13748 -0.00731 0.01793 0.00000 33 2PX -0.03345 0.07727 -0.17207 0.01093 -0.21857 34 2PY -0.04510 0.02821 -0.03389 -0.15425 -0.12619 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.11719 -0.07451 -0.00219 0.00537 0.00000 37 3PX -0.03541 -0.00826 -0.01715 0.02680 -0.07517 38 3PY 0.04643 0.03775 0.01738 -0.05145 -0.04340 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00537 -0.00551 0.02363 0.01055 0.01253 41 4YY -0.00159 0.00109 -0.02240 -0.01356 -0.01253 42 4ZZ 0.01216 0.00773 -0.00030 0.00073 0.00000 43 4XY -0.00631 -0.00261 -0.01784 -0.00192 -0.00836 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00649 -0.15170 0.00801 0.01032 0.00000 47 2S -0.01095 0.25598 -0.01187 -0.01530 0.00000 48 2PX -0.00113 0.02644 0.09208 0.11862 0.00000 49 2PY -0.09593 -0.00410 -0.14158 0.10990 0.25238 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00594 0.13875 -0.00355 -0.00458 0.00000 52 3PX 0.00293 -0.06857 0.03838 0.04944 0.00000 53 3PY -0.01388 -0.00059 -0.00526 0.00408 0.08680 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00011 -0.00260 0.00403 0.00519 0.00000 56 4YY -0.00046 0.01084 -0.00204 -0.00263 0.00000 57 4ZZ 0.00062 -0.01440 -0.00048 -0.00062 0.00000 58 4XY -0.00236 -0.00010 -0.02724 0.02115 0.01671 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.13462 0.07023 -0.01294 0.00178 0.00000 62 2S 0.22716 -0.11851 0.01918 -0.00263 0.00000 63 2PX 0.02673 0.07985 0.05327 -0.16399 0.21857 64 2PY -0.04253 -0.03196 0.14103 0.07109 -0.12619 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.12312 -0.06423 0.00574 -0.00079 0.00000 67 3PX 0.03599 -0.00520 0.03022 -0.00997 0.07517 68 3PY 0.04948 -0.03365 0.05415 -0.00408 -0.04340 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00582 -0.00503 0.00436 0.02551 -0.01253 71 4YY 0.00149 0.00122 -0.00758 -0.02507 0.01253 72 4ZZ -0.01278 0.00667 0.00078 -0.00011 0.00000 73 4XY -0.00651 0.00206 -0.00256 0.01776 -0.00836 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 10 N 1S 0.00045 -0.01060 0.02451 0.03158 0.00000 77 2S -0.00125 0.02924 -0.05491 -0.07074 0.00000 78 2PX -0.00624 0.14576 0.23312 0.30033 0.00000 79 2PY 0.30790 0.01317 0.07198 -0.05587 0.30808 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00043 -0.01002 -0.06894 -0.08881 0.00000 82 3PX -0.00344 0.08047 0.10108 0.13023 0.00000 83 3PY 0.13727 0.00587 0.04276 -0.03319 0.09446 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00014 0.00328 0.00845 0.01088 0.00000 86 4YY 0.00014 -0.00324 -0.00172 -0.00221 0.00000 87 4ZZ 0.00003 -0.00066 -0.00182 -0.00234 0.00000 88 4XY -0.00639 -0.00027 0.00308 -0.00239 0.00202 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00895 0.00569 0.01509 -0.03701 0.00000 92 2S -0.02470 -0.01571 -0.03381 0.08292 0.00000 93 2PX 0.20476 -0.18608 0.00130 0.20582 -0.26681 94 2PY -0.02394 -0.19782 0.16649 -0.28769 -0.15404 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00846 0.00538 -0.04245 0.10411 0.00000 97 3PX 0.09783 -0.07880 0.01229 0.09402 -0.08181 98 3PY -0.02200 -0.09540 0.07896 -0.12199 -0.04723 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00393 -0.00318 -0.00220 -0.00235 0.00151 101 4YY -0.00396 0.00316 0.00635 -0.00781 -0.00151 102 4ZZ 0.00056 0.00035 -0.00112 0.00274 0.00000 103 4XY 0.00104 0.00445 -0.00132 0.00841 -0.00101 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00941 0.00491 -0.03960 0.00544 0.00000 107 2S 0.02595 -0.01354 0.08872 -0.01218 0.00000 108 2PX -0.18812 -0.20289 0.19906 0.05231 0.26681 109 2PY -0.04075 0.19506 0.31999 -0.08993 -0.15404 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00889 0.00464 0.11138 -0.01529 0.00000 112 3PX -0.09074 -0.08687 0.08804 0.03523 0.08181 113 3PY -0.03007 0.09317 0.13776 -0.04623 -0.04723 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00365 -0.00350 -0.00173 -0.00272 -0.00151 116 4YY 0.00368 0.00349 -0.00914 0.00421 0.00151 117 4ZZ -0.00058 0.00031 0.00293 -0.00040 0.00000 118 4XY 0.00142 -0.00434 -0.00848 -0.00081 -0.00101 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (A')--O (A")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 1 1 H 1S 0.18148 0.00000 -0.02942 0.22982 0.00000 2 2S 0.17621 0.00000 -0.03975 0.31056 0.00000 3 3PX 0.00790 0.00000 -0.00086 0.00669 0.00000 4 3PY 0.00000 0.00000 -0.00152 -0.00020 0.00000 5 3PZ 0.00000 0.00260 0.00000 0.00000 0.00010 6 2 H 1S -0.04569 0.00000 0.06620 -0.02770 0.00000 7 2S -0.01741 0.00000 0.04935 -0.02065 0.00000 8 3PX -0.00104 0.00000 0.00283 0.00578 0.00000 9 3PY 0.00181 0.00000 0.00083 0.00367 0.00000 10 3PZ 0.00000 0.00848 0.00000 0.00000 -0.01250 11 3 H 1S 0.18148 0.00000 -0.18433 -0.14039 0.00000 12 2S 0.17621 0.00000 -0.24908 -0.18970 0.00000 13 3PX -0.00395 0.00000 0.00349 0.00099 0.00000 14 3PY -0.00685 0.00000 0.00418 0.00415 0.00000 15 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00286 16 4 H 1S -0.04569 0.00000 -0.00911 0.07118 0.00000 17 2S -0.01741 0.00000 -0.00679 0.05307 0.00000 18 3PX 0.00209 0.00000 0.00010 -0.00074 0.00000 19 3PY 0.00000 0.00000 0.00736 0.00094 0.00000 20 3PZ 0.00000 0.00848 0.00000 0.00000 -0.00046 21 5 H 1S 0.18148 0.00000 0.21374 -0.08944 0.00000 22 2S 0.17621 0.00000 0.28883 -0.12086 0.00000 23 3PX -0.00395 0.00000 -0.00363 0.00007 0.00000 24 3PY 0.00685 0.00000 0.00510 -0.00297 0.00000 25 3PZ 0.00000 0.00260 0.00000 0.00000 0.00276 26 6 H 1S -0.04569 0.00000 -0.05709 -0.04348 0.00000 27 2S -0.01741 0.00000 -0.04256 -0.03242 0.00000 28 3PX -0.00104 0.00000 -0.00419 0.00488 0.00000 29 3PY -0.00181 0.00000 0.00173 -0.00334 0.00000 30 3PZ 0.00000 0.00848 0.00000 0.00000 0.01296 31 7 B 1S -0.07273 0.00000 -0.01217 0.00509 0.00000 32 2S 0.11755 0.00000 0.00265 -0.00111 0.00000 33 2PX 0.08986 0.00000 0.08098 -0.18730 0.00000 34 2PY -0.15565 0.00000 -0.26642 0.02291 0.00000 35 2PZ 0.00000 0.15865 0.00000 0.00000 0.14660 36 3S 0.12206 0.00000 0.03320 -0.01389 0.00000 37 3PX 0.02264 0.00000 -0.00873 -0.03591 0.00000 38 3PY -0.03921 0.00000 -0.01742 -0.01555 0.00000 39 3PZ 0.00000 0.08327 0.00000 0.00000 0.08416 40 4XX -0.00539 0.00000 -0.00767 0.01206 0.00000 41 4YY 0.00480 0.00000 0.01152 -0.01367 0.00000 42 4ZZ -0.00227 0.00000 0.00335 -0.00140 0.00000 43 4XY -0.01018 0.00000 -0.02759 0.00565 0.00000 44 4XZ 0.00000 -0.00783 0.00000 0.00000 -0.01729 45 4YZ 0.00000 0.01357 0.00000 0.00000 -0.00089 46 8 B 1S -0.07273 0.00000 0.00167 -0.01308 0.00000 47 2S 0.11755 0.00000 -0.00037 0.00285 0.00000 48 2PX -0.17973 0.00000 0.03733 -0.29162 0.00000 49 2PY 0.00000 0.00000 -0.16210 -0.02075 0.00000 50 2PZ 0.00000 0.15865 0.00000 0.00000 0.00545 51 3S 0.12206 0.00000 -0.00457 0.03570 0.00000 52 3PX -0.04527 0.00000 0.00148 -0.01153 0.00000 53 3PY 0.00000 0.00000 -0.04180 -0.00535 0.00000 54 3PZ 0.00000 0.08327 0.00000 0.00000 0.00313 55 4XX 0.00989 0.00000 -0.00377 0.02948 0.00000 56 4YY -0.01048 0.00000 0.00324 -0.02534 0.00000 57 4ZZ -0.00227 0.00000 -0.00046 0.00360 0.00000 58 4XY 0.00000 0.00000 -0.01079 -0.00138 0.00000 59 4XZ 0.00000 0.01566 0.00000 0.00000 0.00029 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02924 61 9 B 1S -0.07273 0.00000 0.01049 0.00799 0.00000 62 2S 0.11755 0.00000 -0.00229 -0.00174 0.00000 63 2PX 0.08986 0.00000 -0.03120 -0.20166 0.00000 64 2PY 0.15565 0.00000 -0.25206 -0.08927 0.00000 65 2PZ 0.00000 0.15865 0.00000 0.00000 -0.15205 66 3S 0.12206 0.00000 -0.02863 -0.02180 0.00000 67 3PX 0.02264 0.00000 0.01749 -0.03255 0.00000 68 3PY 0.03921 0.00000 -0.02077 0.01066 0.00000 69 3PZ 0.00000 0.08327 0.00000 0.00000 -0.08729 70 4XX -0.00539 0.00000 0.00439 0.01360 0.00000 71 4YY 0.00480 0.00000 -0.00770 -0.01613 0.00000 72 4ZZ -0.00227 0.00000 -0.00289 -0.00220 0.00000 73 4XY 0.01018 0.00000 -0.02528 -0.01241 0.00000 74 4XZ 0.00000 -0.00783 0.00000 0.00000 0.01605 75 4YZ 0.00000 -0.01357 0.00000 0.00000 0.00016 76 10 N 1S 0.02550 0.00000 0.00035 -0.00275 0.00000 77 2S -0.05830 0.00000 -0.00057 0.00446 0.00000 78 2PX -0.02465 0.00000 -0.01087 0.08494 0.00000 79 2PY 0.00000 0.00000 0.27770 0.03554 0.00000 80 2PZ 0.00000 0.27556 0.00000 0.00000 -0.01449 81 3S -0.08091 0.00000 -0.00531 0.04145 0.00000 82 3PX -0.02472 0.00000 -0.00620 0.04848 0.00000 83 3PY 0.00000 0.00000 0.13152 0.01683 0.00000 84 3PZ 0.00000 0.18251 0.00000 0.00000 -0.01143 85 4XX -0.00690 0.00000 -0.00129 0.01006 0.00000 86 4YY 0.01135 0.00000 0.00134 -0.01050 0.00000 87 4ZZ 0.00182 0.00000 0.00021 -0.00166 0.00000 88 4XY 0.00000 0.00000 -0.00706 -0.00090 0.00000 89 4XZ 0.00000 -0.00512 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00753 91 11 N 1S 0.02550 0.00000 -0.00256 0.00107 0.00000 92 2S -0.05830 0.00000 0.00415 -0.00174 0.00000 93 2PX 0.01233 0.00000 0.05409 0.24020 0.00000 94 2PY -0.02135 0.00000 0.12244 0.10051 0.00000 95 2PZ 0.00000 0.27556 0.00000 0.00000 -0.38961 96 3S -0.08091 0.00000 0.03855 -0.01613 0.00000 97 3PX 0.01236 0.00000 0.02178 0.11536 0.00000 98 3PY -0.02141 0.00000 0.06464 0.04482 0.00000 99 3PZ 0.00000 0.18251 0.00000 0.00000 -0.30752 100 4XX 0.00679 0.00000 -0.00293 0.00701 0.00000 101 4YY -0.00234 0.00000 0.00251 -0.00684 0.00000 102 4ZZ 0.00182 0.00000 -0.00154 0.00064 0.00000 103 4XY 0.00913 0.00000 -0.01094 0.00072 0.00000 104 4XZ 0.00000 0.00256 0.00000 0.00000 -0.00349 105 4YZ 0.00000 -0.00444 0.00000 0.00000 -0.00191 106 12 N 1S 0.02550 0.00000 0.00220 0.00168 0.00000 107 2S -0.05830 0.00000 -0.00358 -0.00273 0.00000 108 2PX 0.01233 0.00000 -0.11285 0.21883 0.00000 109 2PY 0.02135 0.00000 0.14381 -0.06643 0.00000 110 2PZ 0.00000 0.27556 0.00000 0.00000 0.40410 111 3S -0.08091 0.00000 -0.03325 -0.02532 0.00000 112 3PX 0.01236 0.00000 -0.05014 0.10616 0.00000 113 3PY 0.02141 0.00000 0.07384 -0.02710 0.00000 114 3PZ 0.00000 0.18251 0.00000 0.00000 0.31895 115 4XX 0.00679 0.00000 0.00107 0.00752 0.00000 116 4YY -0.00234 0.00000 -0.00071 -0.00725 0.00000 117 4ZZ 0.00182 0.00000 0.00133 0.00101 0.00000 118 4XY -0.00913 0.00000 -0.01040 -0.00345 0.00000 119 4XZ 0.00000 0.00256 0.00000 0.00000 0.00313 120 4YZ 0.00000 0.00444 0.00000 0.00000 -0.00170 21 22 23 24 25 (E")--O (E")--V (E")--V (A')--V (E')--V Eigenvalues -- -0.27591 0.02422 0.02422 0.08952 0.11824 1 1 H 1S 0.00000 0.00000 0.00000 -0.00057 0.00052 2 2S 0.00000 0.00000 0.00000 0.21375 0.00047 3 3PX 0.00000 0.00000 0.00000 -0.00295 0.00003 4 3PY 0.00000 0.00000 0.00000 0.00000 -0.00746 5 3PZ -0.00324 0.01511 -0.00016 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 0.10135 -0.05435 7 2S 0.00000 0.00000 0.00000 0.94647 -1.12794 8 3PX 0.00000 0.00000 0.00000 -0.00362 0.00525 9 3PY 0.00000 0.00000 0.00000 0.00627 -0.00333 10 3PZ -0.00775 -0.00414 -0.00701 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 -0.00057 0.01394 12 2S 0.00000 0.00000 0.00000 0.21375 0.01264 13 3PX 0.00000 0.00000 0.00000 0.00148 0.00303 14 3PY 0.00000 0.00000 0.00000 0.00256 -0.00263 15 3PZ 0.00153 -0.00742 0.01316 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.10135 0.00197 17 2S 0.00000 0.00000 0.00000 0.94647 0.04081 18 3PX 0.00000 0.00000 0.00000 0.00724 0.00020 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00611 20 3PZ 0.01470 0.00814 -0.00009 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 -0.00057 -0.01446 22 2S 0.00000 0.00000 0.00000 0.21375 -0.01312 23 3PX 0.00000 0.00000 0.00000 0.00148 -0.00266 24 3PY 0.00000 0.00000 0.00000 -0.00256 -0.00245 25 3PZ 0.00171 -0.00769 -0.01300 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.10135 0.05239 27 2S 0.00000 0.00000 0.00000 0.94647 1.08713 28 3PX 0.00000 0.00000 0.00000 -0.00362 -0.00545 29 3PY 0.00000 0.00000 0.00000 -0.00627 -0.00299 30 3PZ -0.00695 -0.00400 0.00709 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00643 -0.02077 32 2S 0.00000 0.00000 0.00000 -0.06738 0.02400 33 2PX 0.00000 0.00000 0.00000 -0.05555 -0.07477 34 2PY 0.00000 0.00000 0.00000 0.09622 0.07359 35 2PZ 0.09093 -0.21282 -0.35975 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.09014 0.02426 37 3PX 0.00000 0.00000 0.00000 -0.04009 -0.18884 38 3PY 0.00000 0.00000 0.00000 0.06943 -0.16958 39 3PZ 0.05221 -0.29715 -0.50231 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 -0.01008 -0.01182 41 4YY 0.00000 0.00000 0.00000 0.00344 -0.00132 42 4ZZ 0.00000 0.00000 0.00000 0.00045 0.00664 43 4XY 0.00000 0.00000 0.00000 -0.01352 -0.00376 44 4XZ 0.01909 0.01316 -0.01395 0.00000 0.00000 45 4YZ 0.01666 0.01383 0.00249 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00643 0.00075 47 2S 0.00000 0.00000 0.00000 -0.06738 -0.00087 48 2PX 0.00000 0.00000 0.00000 0.11111 -0.00366 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.05919 50 2PZ -0.17243 0.41797 -0.00443 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.09014 -0.00086 52 3PX 0.00000 0.00000 0.00000 0.08017 0.00190 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.52572 54 3PZ -0.09899 0.58359 -0.00619 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.01020 0.00004 56 4YY 0.00000 0.00000 0.00000 -0.01684 0.00043 57 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00024 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00714 59 4XZ -0.00926 -0.01061 0.00011 0.00000 0.00000 60 4YZ -0.00092 -0.00023 -0.02127 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00643 0.02002 62 2S 0.00000 0.00000 0.00000 -0.06738 -0.02313 63 2PX 0.00000 0.00000 0.00000 -0.05555 0.07578 64 2PY 0.00000 0.00000 0.00000 -0.09622 0.06878 65 2PZ 0.08149 -0.20514 0.36419 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.09014 -0.02340 67 3PX 0.00000 0.00000 0.00000 -0.04009 0.21496 68 3PY 0.00000 0.00000 0.00000 -0.06943 -0.18246 69 3PZ 0.04678 -0.28644 0.50850 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.01008 0.01178 71 4YY 0.00000 0.00000 0.00000 0.00344 0.00088 72 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00640 73 4XY 0.00000 0.00000 0.00000 0.01352 -0.00336 74 4XZ 0.02014 0.01345 0.01366 0.00000 0.00000 75 4YZ -0.01668 -0.01378 0.00278 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.05882 0.00275 77 2S 0.00000 0.00000 0.00000 -0.10672 -0.00329 78 2PX 0.00000 0.00000 0.00000 -0.11326 -0.00751 79 2PY 0.00000 0.00000 0.00000 0.00000 0.01954 80 2PZ 0.45825 0.23624 -0.00250 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.69412 -0.04480 82 3PX 0.00000 0.00000 0.00000 -0.35503 -0.01892 83 3PY 0.00000 0.00000 0.00000 0.00000 -0.05924 84 3PZ 0.36169 0.32877 -0.00349 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.02778 0.00070 86 4YY 0.00000 0.00000 0.00000 -0.00109 0.00092 87 4ZZ 0.00000 0.00000 0.00000 0.00876 0.00097 88 4XY 0.00000 0.00000 0.00000 0.00000 0.01317 89 4XZ -0.00010 0.00915 -0.00010 0.00000 0.00000 90 4YZ -0.00024 0.00033 0.03133 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.05882 -0.07593 92 2S 0.00000 0.00000 0.00000 -0.10672 0.09105 93 2PX 0.00000 0.00000 0.00000 0.05663 -0.09575 94 2PY 0.00000 0.00000 0.00000 -0.09809 0.18430 95 2PZ -0.24167 -0.12029 -0.20334 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.69412 1.23824 97 3PX 0.00000 0.00000 0.00000 0.17751 -0.28560 98 3PY 0.00000 0.00000 0.00000 -0.30746 0.43872 99 3PZ -0.19075 -0.16741 -0.28298 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00613 -0.02855 101 4YY 0.00000 0.00000 0.00000 0.02056 -0.01614 102 4ZZ 0.00000 0.00000 0.00000 0.00876 -0.02679 103 4XY 0.00000 0.00000 0.00000 -0.01444 0.00003 104 4XZ 0.00552 -0.02102 0.01775 0.00000 0.00000 105 4YZ 0.00325 -0.01752 0.00115 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.05882 0.07319 107 2S 0.00000 0.00000 0.00000 -0.10672 -0.08775 108 2PX 0.00000 0.00000 0.00000 0.05663 0.09106 109 2PY 0.00000 0.00000 0.00000 0.09809 0.17834 110 2PZ -0.21658 -0.11595 0.20584 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.69412 -1.19344 112 3PX 0.00000 0.00000 0.00000 0.17751 0.27898 113 3PY 0.00000 0.00000 0.00000 0.30746 0.42069 114 3PZ -0.17095 -0.16137 0.28647 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00613 0.02824 116 4YY 0.00000 0.00000 0.00000 0.02056 0.01484 117 4ZZ 0.00000 0.00000 0.00000 0.00876 0.02582 118 4XY 0.00000 0.00000 0.00000 0.01444 0.00050 119 4XZ 0.00573 -0.02139 -0.01730 0.00000 0.00000 120 4YZ -0.00336 0.01754 0.00078 0.00000 0.00000 26 27 28 29 30 (E')--V (A")--V (A')--V (E')--V (E')--V Eigenvalues -- 0.11824 0.12494 0.16900 0.19643 0.19643 1 1 H 1S -0.01639 0.00000 -0.07667 -0.05927 0.00089 2 2S -0.01487 0.00000 -0.82819 -1.22004 0.01831 3 3PX -0.00090 0.00000 0.00318 0.00685 -0.00010 4 3PY -0.00024 0.00000 0.00000 -0.00020 -0.01359 5 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 6 2 H 1S 0.02911 0.00000 -0.02426 -0.04544 0.08151 7 2S 0.60409 0.00000 -0.05339 -0.31326 0.56191 8 3PX 0.00319 0.00000 -0.00273 0.00500 0.00077 9 3PY 0.00525 0.00000 0.00474 0.00090 0.00400 10 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 11 3 H 1S 0.00865 0.00000 -0.07667 0.03041 0.05089 12 2S 0.00785 0.00000 -0.82819 0.62588 1.04743 13 3PX -0.00573 0.00000 -0.00159 -0.00835 0.00898 14 3PY 0.00276 0.00000 -0.00276 0.00888 0.00161 15 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 16 4 H 1S -0.06163 0.00000 -0.02426 0.09331 -0.00140 17 2S -1.27887 0.00000 -0.05339 0.64326 -0.00967 18 3PX -0.00625 0.00000 0.00547 0.00353 -0.00005 19 3PY 0.00019 0.00000 0.00000 0.00008 0.00547 20 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 21 5 H 1S 0.00774 0.00000 -0.07667 0.02887 -0.05178 22 2S 0.00703 0.00000 -0.82819 0.59416 -1.06574 23 3PX -0.00591 0.00000 -0.00159 -0.00861 -0.00873 24 3PY -0.00292 0.00000 0.00276 -0.00883 0.00188 25 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 26 6 H 1S 0.03252 0.00000 -0.02426 -0.04787 -0.08011 27 2S 0.67478 0.00000 -0.05339 -0.33000 -0.55224 28 3PX 0.00285 0.00000 -0.00273 0.00497 -0.00092 29 3PY -0.00545 0.00000 -0.00474 -0.00078 0.00402 30 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 31 7 B 1S 0.01112 0.00000 -0.07364 0.04238 -0.07601 32 2S -0.01285 0.00000 -0.03062 -0.04504 0.08079 33 2PX -0.01813 0.00000 0.04129 -0.18221 0.01588 34 2PY -0.07300 0.00000 -0.07152 0.01017 -0.19777 35 2PZ 0.00000 0.20587 0.00000 0.00000 0.00000 36 3S -0.01301 0.00000 1.61016 -0.68813 1.23427 37 3PX -0.41560 0.00000 -0.04365 -0.77002 -0.23133 38 3PY -0.20752 0.00000 0.07563 -0.25014 -0.48231 39 3PZ 0.00000 0.52696 0.00000 0.00000 0.00000 40 4XX 0.00025 0.00000 0.00433 -0.02203 0.00124 41 4YY 0.00678 0.00000 -0.00172 0.01429 0.01265 42 4ZZ -0.00356 0.00000 0.01933 -0.01003 0.01799 43 4XY 0.00607 0.00000 0.00605 0.00710 0.01279 44 4XZ 0.00000 0.00699 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.01211 0.00000 0.00000 0.00000 46 8 B 1S -0.02355 0.00000 -0.07364 -0.08701 0.00131 47 2S 0.02722 0.00000 -0.03062 0.09248 -0.00139 48 2PX 0.11465 0.00000 -0.08259 -0.20516 0.00308 49 2PY -0.00189 0.00000 0.00000 -0.00262 -0.17482 50 2PZ 0.00000 0.20587 0.00000 0.00000 0.00000 51 3S 0.02752 0.00000 1.61016 1.41297 -0.02120 52 3PX -0.05945 0.00000 0.08732 -0.34575 0.00519 53 3PY -0.01678 0.00000 -0.00002 -0.01362 -0.90658 54 3PZ 0.00000 0.52696 0.00000 0.00000 0.00000 55 4XX -0.00127 0.00000 -0.00474 0.00023 0.00000 56 4YY -0.01362 0.00000 0.00736 0.01566 -0.00024 57 4ZZ 0.00753 0.00000 0.01933 0.02060 -0.00031 58 4XY 0.00023 0.00000 0.00000 0.00037 0.02485 59 4XZ 0.00000 -0.01399 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.01242 0.00000 -0.07364 0.04464 0.07470 62 2S -0.01436 0.00000 -0.03062 -0.04745 -0.07940 63 2PX -0.01333 0.00000 0.04129 -0.18260 -0.01040 64 2PY 0.07755 0.00000 0.07152 -0.01611 -0.19738 65 2PZ 0.00000 0.20587 0.00000 0.00000 0.00000 66 3S -0.01451 0.00000 1.61016 -0.72484 -1.21307 67 3PX -0.40271 0.00000 -0.04367 -0.76272 0.25436 68 3PY 0.19628 0.00000 -0.07561 0.23555 -0.48961 69 3PZ 0.00000 0.52696 0.00000 0.00000 0.00000 70 4XX 0.00100 0.00000 0.00433 -0.02205 -0.00058 71 4YY 0.00685 0.00000 -0.00172 0.01390 -0.01307 72 4ZZ -0.00398 0.00000 0.01933 -0.01057 -0.01768 73 4XY -0.00629 0.00000 -0.00605 -0.00671 0.01300 74 4XZ 0.00000 0.00699 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.01211 0.00000 0.00000 0.00000 76 10 N 1S -0.08609 0.00000 0.06421 -0.05459 0.00082 77 2S 0.10323 0.00000 -0.06499 0.06827 -0.00103 78 2PX 0.23525 0.00000 0.03337 -0.14845 0.00223 79 2PY 0.00062 0.00000 0.00000 0.00031 0.02042 80 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 81 3S 1.40394 0.00000 -1.08052 0.93665 -0.01406 82 3PX 0.59268 0.00000 0.36667 -0.37716 0.00566 83 3PY -0.00190 0.00000 0.00001 0.00104 0.06944 84 3PZ 0.00000 -0.42572 0.00000 0.00000 0.00000 85 4XX -0.02184 0.00000 0.00509 0.01212 -0.00018 86 4YY -0.02883 0.00000 0.01688 -0.03602 0.00054 87 4ZZ -0.03037 0.00000 0.04148 -0.02289 0.00034 88 4XY 0.00042 0.00000 0.00000 -0.00005 -0.00311 89 4XZ 0.00000 -0.01148 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.04067 0.00000 0.06421 0.02658 -0.04768 92 2S -0.04876 0.00000 -0.06499 -0.03325 0.05964 93 2PX 0.07049 0.00000 -0.01669 -0.02070 0.07345 94 2PY -0.08762 0.00000 0.02890 0.07153 -0.10733 95 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 96 3S -0.66317 0.00000 -1.08052 -0.45614 0.81819 97 3PX 0.09473 0.00000 -0.18334 -0.03931 0.19402 98 3PY -0.26858 0.00000 0.31754 0.18939 -0.26841 99 3PZ 0.00000 -0.42572 0.00000 0.00000 0.00000 100 4XX 0.00408 0.00000 0.01393 0.01372 -0.01982 101 4YY 0.01985 0.00000 0.00804 -0.00208 -0.00106 102 4ZZ 0.01435 0.00000 0.04148 0.01115 -0.01999 103 4XY 0.00746 0.00000 0.00589 0.01036 -0.02178 104 4XZ 0.00000 0.00574 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00994 0.00000 0.00000 0.00000 106 12 N 1S 0.04543 0.00000 0.06421 0.02800 0.04686 107 2S -0.05447 0.00000 -0.06499 -0.03502 -0.05861 108 2PX 0.07645 0.00000 -0.01668 -0.02290 -0.07280 109 2PY 0.09919 0.00000 -0.02890 -0.07472 -0.10514 110 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 111 3S -0.74077 0.00000 -1.08052 -0.48050 -0.80413 112 3PX 0.11276 0.00000 -0.18333 -0.04511 -0.19274 113 3PY 0.29600 0.00000 -0.31755 -0.19737 -0.26261 114 3PZ 0.00000 -0.42572 0.00000 0.00000 0.00000 115 4XX 0.00589 0.00000 0.01393 0.01431 0.01939 116 4YY 0.02084 0.00000 0.00804 -0.00205 0.00113 117 4ZZ 0.01602 0.00000 0.04148 0.01174 0.01965 118 4XY -0.00744 0.00000 -0.00589 -0.01101 -0.02146 119 4XZ 0.00000 0.00574 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00994 0.00000 0.00000 0.00000 31 32 33 34 35 (A')--V (E')--V (E')--V (A')--V (E')--V Eigenvalues -- 0.24253 0.27183 0.27183 0.28695 0.34561 1 1 H 1S 0.00000 -0.02947 0.00070 0.01428 0.01566 2 2S -0.00003 -1.53756 0.03634 1.09700 1.16245 3 3PX 0.00000 0.00492 -0.00012 -0.00954 -0.00688 4 3PY 0.01071 0.00039 0.01644 0.00000 -0.00001 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.03623 -0.06632 0.02469 0.04012 7 2S 0.00001 0.36102 -0.66092 -0.60878 -0.16502 8 3PX -0.01634 -0.00833 -0.00134 -0.00392 0.01591 9 3PY -0.00943 -0.00169 -0.00648 0.00679 0.01517 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.01534 0.02517 0.01428 -0.00782 12 2S -0.00003 0.80025 1.31340 1.09700 -0.58008 13 3PX 0.00927 0.01344 -0.00531 0.00477 0.00301 14 3PY -0.00535 -0.00480 0.00792 0.00827 -0.00570 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.07555 0.00179 0.02469 -0.08008 17 2S 0.00001 -0.75289 0.01780 -0.60878 0.32939 18 3PX 0.00000 -0.00563 0.00013 0.00784 -0.01034 19 3PY 0.01886 -0.00022 -0.00918 0.00000 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.01413 -0.02587 0.01428 -0.00784 22 2S -0.00003 0.73731 -1.34974 1.09700 -0.58237 23 3PX -0.00927 0.01368 0.00466 0.00477 0.00300 24 3PY -0.00535 0.00517 0.00768 -0.00827 0.00571 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.03932 0.06453 0.02469 0.03996 27 2S 0.00001 0.39186 0.64312 -0.60878 -0.16437 28 3PX 0.01634 -0.00826 0.00174 -0.00392 0.01594 29 3PY -0.00943 0.00139 -0.00655 -0.00679 -0.01516 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.02273 -0.04161 0.04006 0.04722 32 2S 0.00000 0.02318 -0.04244 -0.27214 -0.00375 33 2PX 0.03150 0.01534 0.15223 -0.08550 0.27200 34 2PY 0.01818 0.14862 -0.16797 0.14808 -0.05465 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.79106 1.44823 0.46565 -1.16749 37 3PX -1.40728 0.82287 0.90398 -0.65167 0.88098 38 3PY -0.81252 0.91671 -0.28649 1.12867 -0.84834 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00079 0.01161 0.01397 -0.00615 0.00818 41 4YY 0.00079 -0.02104 0.00329 0.00478 -0.01727 42 4ZZ 0.00000 -0.00650 0.01190 0.00634 -0.02016 43 4XY 0.00053 -0.00687 -0.01091 -0.01093 0.00404 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.04740 0.00112 0.04006 -0.09426 47 2S 0.00000 -0.04834 0.00115 -0.27214 0.00749 48 2PX 0.00000 -0.25242 0.00597 0.17099 0.36593 49 2PY -0.03638 0.00236 0.09978 0.00000 -0.00026 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 1.64974 -0.03904 0.46565 2.33043 52 3PX -0.00002 -0.79753 0.01883 1.30329 2.34576 53 3PY 1.62500 0.03155 1.33392 0.00003 -0.00043 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.01611 -0.00038 0.01024 0.02781 56 4YY 0.00000 0.00355 -0.00008 -0.01161 -0.00968 57 4ZZ 0.00000 0.01356 -0.00032 0.00634 0.04023 58 4XY -0.00106 -0.00053 -0.02251 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.02467 0.04049 0.04006 0.04704 62 2S 0.00000 0.02516 0.04129 -0.27214 -0.00373 63 2PX -0.03150 0.00813 -0.15279 -0.08549 0.27186 64 2PY 0.01819 -0.15639 -0.16076 -0.14808 0.05389 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 -0.85868 -1.40920 0.46565 -1.16294 67 3PX 1.40730 0.77924 -0.94190 -0.65162 0.87906 68 3PY -0.81248 -0.92918 -0.24285 -1.12869 0.84415 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00079 0.01094 -0.01450 -0.00615 0.00819 71 4YY -0.00079 -0.02117 -0.00229 0.00478 -0.01724 72 4ZZ 0.00000 -0.00706 -0.01158 0.00634 -0.02008 73 4XY 0.00053 0.00635 -0.01122 0.01093 -0.00400 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 10 N 1S 0.00000 0.02415 -0.00057 0.03214 -0.03509 77 2S 0.00000 0.01307 -0.00031 0.01535 0.03721 78 2PX 0.00000 0.13398 -0.00317 0.12416 -0.12114 79 2PY -0.15569 0.00514 0.21717 0.00000 -0.00027 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.77243 0.01826 -0.97186 0.79870 82 3PX -0.00001 0.39139 -0.00925 0.90275 -0.63413 83 3PY -0.78534 0.01567 0.66201 -0.00001 -0.00129 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00568 -0.00013 0.03690 -0.03764 86 4YY 0.00000 0.02713 -0.00064 -0.01788 0.03157 87 4ZZ 0.00000 0.01379 -0.00033 0.03855 -0.02053 88 4XY 0.02597 -0.00051 -0.02175 0.00000 -0.00006 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.01158 0.02120 0.03214 0.01758 92 2S 0.00000 -0.00627 0.01148 0.01535 -0.01864 93 2PX 0.13484 0.19722 0.03138 -0.06208 0.15132 94 2PY 0.07785 0.03968 0.15393 0.10753 0.15744 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.37040 -0.67807 -0.97186 -0.40014 97 3PX 0.68013 0.59713 0.10312 -0.45136 0.70110 98 3PY 0.39266 0.12804 0.45626 0.78182 0.77162 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.01948 0.00388 0.02693 -0.00419 -0.03898 101 4YY -0.01948 -0.01961 0.00187 0.02321 0.04202 102 4ZZ 0.00000 -0.00661 0.01211 0.03855 0.01029 103 4XY -0.01299 -0.01469 0.00420 -0.02739 0.00389 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01257 -0.02063 0.03214 0.01751 107 2S 0.00000 -0.00680 -0.01117 0.01535 -0.01857 108 2PX -0.13484 0.19552 -0.04067 -0.06208 0.15167 109 2PY 0.07785 -0.03236 0.15563 -0.10753 -0.15737 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 0.40203 0.65981 -0.97186 -0.39856 112 3PX -0.68012 0.59158 -0.13125 -0.45139 0.70285 113 3PY 0.39268 -0.10633 0.46182 -0.78180 -0.77118 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.01948 0.00260 -0.02709 -0.00419 -0.03900 116 4YY 0.01948 -0.01968 -0.00095 0.02321 0.04202 117 4ZZ 0.00000 -0.00718 -0.01178 0.03855 0.01025 118 4XY -0.01299 0.01487 0.00350 0.02739 -0.00398 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (E')--V (A")--V (E')--V (E')--V (E")--V Eigenvalues -- 0.34561 0.42103 0.45498 0.45498 0.47911 1 1 H 1S -0.00002 0.00000 -0.04763 0.30779 0.00000 2 2S -0.00132 0.00000 -0.14208 0.91818 0.00000 3 3PX 0.00001 0.00000 -0.00322 0.02081 0.00000 4 3PY -0.00630 0.00000 0.00400 0.00062 0.00000 5 3PZ 0.00000 0.01140 0.00000 0.00000 0.00330 6 2 H 1S 0.06931 0.00000 -0.06694 0.02597 0.00000 7 2S -0.28507 0.00000 -0.09554 0.03706 0.00000 8 3PX -0.01518 0.00000 0.01738 0.02403 0.00000 9 3PY 0.00157 0.00000 -0.00613 0.02015 0.00000 10 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00475 11 3 H 1S 0.01357 0.00000 -0.24274 -0.19514 0.00000 12 2S 1.00738 0.00000 -0.72413 -0.58214 0.00000 13 3PX 0.00571 0.00000 0.00601 0.00933 0.00000 14 3PY 0.00359 0.00000 0.01548 0.00985 0.00000 15 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00180 16 4 H 1S 0.00009 0.00000 0.01098 -0.07096 0.00000 17 2S -0.00038 0.00000 0.01567 -0.10127 0.00000 18 3PX 0.00001 0.00000 0.00230 -0.01484 0.00000 19 3PY -0.02468 0.00000 0.03274 0.00507 0.00000 20 3PZ 0.00000 -0.01310 0.00000 0.00000 -0.01049 21 5 H 1S -0.01355 0.00000 0.29037 -0.11265 0.00000 22 2S -1.00606 0.00000 0.86621 -0.33604 0.00000 23 3PX -0.00571 0.00000 -0.00855 0.00707 0.00000 24 3PY 0.00358 0.00000 0.01774 -0.00471 0.00000 25 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00149 26 6 H 1S -0.06940 0.00000 0.05596 0.04499 0.00000 27 2S 0.28545 0.00000 0.07987 0.06421 0.00000 28 3PX 0.01515 0.00000 -0.02383 0.01766 0.00000 29 3PY 0.00160 0.00000 0.00024 -0.02106 0.00000 30 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00574 31 7 B 1S 0.08157 0.00000 0.00803 -0.00311 0.00000 32 2S -0.00648 0.00000 0.71930 -0.27904 0.00000 33 2PX 0.05397 0.00000 0.30173 0.04593 0.00000 34 2PY -0.33453 0.00000 -0.39570 0.24761 0.00000 35 2PZ 0.00000 0.67328 0.00000 0.00000 0.42281 36 3S -2.01690 0.00000 -1.29364 0.50186 0.00000 37 3PX 0.84525 0.00000 -0.84407 0.14385 0.00000 38 3PY -1.85622 0.00000 1.31900 -0.61770 0.00000 39 3PZ 0.00000 -0.59883 0.00000 0.00000 -0.51680 40 4XX -0.00438 0.00000 0.06313 0.00527 0.00000 41 4YY -0.01131 0.00000 0.06952 -0.05673 0.00000 42 4ZZ -0.03482 0.00000 -0.01676 0.00650 0.00000 43 4XY 0.01932 0.00000 -0.03315 -0.00698 0.00000 44 4XZ 0.00000 0.00396 0.00000 0.00000 -0.01812 45 4YZ 0.00000 -0.00686 0.00000 0.00000 0.01498 46 8 B 1S 0.00011 0.00000 -0.00132 0.00851 0.00000 47 2S -0.00001 0.00000 -0.11799 0.76245 0.00000 48 2PX -0.00042 0.00000 0.08095 -0.52316 0.00000 49 2PY -0.24059 0.00000 0.17339 0.02683 0.00000 50 2PZ 0.00000 0.67328 0.00000 0.00000 -0.93349 51 3S -0.00263 0.00000 0.21219 -1.37126 0.00000 52 3PX -0.00265 0.00000 -0.25659 1.65818 0.00000 53 3PY -0.39144 0.00000 -0.19533 -0.03022 0.00000 54 3PZ 0.00000 -0.59883 0.00000 0.00000 1.14100 55 4XX -0.00003 0.00000 -0.01522 0.09835 0.00000 56 4YY 0.00001 0.00000 -0.00654 0.04226 0.00000 57 4ZZ -0.00005 0.00000 0.00275 -0.01777 0.00000 58 4XY 0.01237 0.00000 -0.03656 -0.00566 0.00000 59 4XZ 0.00000 -0.00793 0.00000 0.00000 -0.04863 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00050 61 9 B 1S -0.08168 0.00000 -0.00671 -0.00540 0.00000 62 2S 0.00649 0.00000 -0.60130 -0.48341 0.00000 63 2PX -0.05458 0.00000 -0.30150 -0.04742 0.00000 64 2PY -0.33466 0.00000 -0.30235 -0.35562 0.00000 65 2PZ 0.00000 0.67328 0.00000 0.00000 0.51067 66 3S 2.01953 0.00000 1.08145 0.86939 0.00000 67 3PX -0.84723 0.00000 0.76111 0.39224 0.00000 68 3PY -1.85814 0.00000 1.07061 0.98748 0.00000 69 3PZ 0.00000 -0.59883 0.00000 0.00000 -0.62419 70 4XX 0.00436 0.00000 -0.06177 -0.01405 0.00000 71 4YY 0.01135 0.00000 -0.04912 -0.07509 0.00000 72 4ZZ 0.03486 0.00000 0.01402 0.01127 0.00000 73 4XY 0.01933 0.00000 -0.03371 -0.00336 0.00000 74 4XZ 0.00000 0.00396 0.00000 0.00000 -0.01997 75 4YZ 0.00000 0.00686 0.00000 0.00000 -0.01919 76 10 N 1S 0.00004 0.00000 -0.00075 0.00487 0.00000 77 2S -0.00004 0.00000 0.01498 -0.09681 0.00000 78 2PX 0.00014 0.00000 -0.01461 0.09444 0.00000 79 2PY -0.24237 0.00000 -0.05320 -0.00823 0.00000 80 2PZ 0.00000 -0.01350 0.00000 0.00000 0.05128 81 3S -0.00091 0.00000 -0.05349 0.34566 0.00000 82 3PX 0.00073 0.00000 0.01478 -0.09553 0.00000 83 3PY -1.14734 0.00000 -0.12532 -0.01939 0.00000 84 3PZ 0.00000 0.11946 0.00000 0.00000 0.09146 85 4XX 0.00004 0.00000 0.00515 -0.03328 0.00000 86 4YY -0.00003 0.00000 -0.00349 0.02256 0.00000 87 4ZZ 0.00002 0.00000 0.00213 -0.01376 0.00000 88 4XY -0.04904 0.00000 0.00064 0.00010 0.00000 89 4XZ 0.00000 -0.02693 0.00000 0.00000 -0.03142 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00259 91 11 N 1S 0.03037 0.00000 0.00460 -0.00178 0.00000 92 2S -0.03220 0.00000 -0.09133 0.03543 0.00000 93 2PX -0.15757 0.00000 -0.06141 -0.02618 0.00000 94 2PY 0.03009 0.00000 0.06742 -0.05503 0.00000 95 2PZ 0.00000 -0.01350 0.00000 0.00000 -0.02322 96 3S -0.69124 0.00000 0.32609 -0.12651 0.00000 97 3PX -0.77219 0.00000 0.00534 -0.11987 0.00000 98 3PY 0.18788 0.00000 -0.10098 -0.02884 0.00000 99 3PZ 0.00000 0.11946 0.00000 0.00000 -0.04143 100 4XX 0.00608 0.00000 0.00794 -0.00360 0.00000 101 4YY -0.00083 0.00000 -0.01805 0.00752 0.00000 102 4ZZ 0.01777 0.00000 -0.01298 0.00504 0.00000 103 4XY -0.04223 0.00000 0.02646 -0.00992 0.00000 104 4XZ 0.00000 0.01347 0.00000 0.00000 0.02982 105 4YZ 0.00000 -0.02333 0.00000 0.00000 0.03365 106 12 N 1S -0.03041 0.00000 -0.00384 -0.00309 0.00000 107 2S 0.03225 0.00000 0.07635 0.06137 0.00000 108 2PX 0.15724 0.00000 0.06645 -0.00640 0.00000 109 2PY 0.03044 0.00000 0.04764 0.07283 0.00000 110 2PZ 0.00000 -0.01350 0.00000 0.00000 -0.02806 111 3S 0.69216 0.00000 -0.27260 -0.21915 0.00000 112 3PX 0.77061 0.00000 0.03114 -0.11588 0.00000 113 3PY 0.18963 0.00000 -0.10497 -0.00303 0.00000 114 3PZ 0.00000 0.11946 0.00000 0.00000 -0.05003 115 4XX -0.00599 0.00000 -0.00648 -0.00583 0.00000 116 4YY 0.00073 0.00000 0.01493 0.01263 0.00000 117 4ZZ -0.01779 0.00000 0.01085 0.00872 0.00000 118 4XY -0.04222 0.00000 0.02222 0.01745 0.00000 119 4XZ 0.00000 0.01347 0.00000 0.00000 0.02610 120 4YZ 0.00000 0.02333 0.00000 0.00000 -0.03492 41 42 43 44 45 (E")--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 0.47911 0.50084 0.55303 0.55303 0.63673 1 1 H 1S 0.00000 -0.25286 0.01464 0.00080 0.15060 2 2S 0.00000 -0.28053 0.20466 0.01121 0.01834 3 3PX 0.00000 -0.00796 -0.00587 -0.00032 0.00181 4 3PY 0.00000 0.00000 0.00079 -0.01432 0.00000 5 3PZ -0.00018 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.21796 0.07495 -0.11478 -0.19150 7 2S 0.00000 -0.02054 0.16639 -0.25484 0.13924 8 3PX 0.00000 0.01062 -0.00521 0.01104 0.00018 9 3PY 0.00000 -0.01839 0.01226 -0.01701 -0.00032 10 3PZ -0.00937 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.25286 -0.00662 -0.01308 0.15060 12 2S 0.00000 -0.28053 -0.09262 -0.18285 0.01834 13 3PX 0.00000 0.00398 -0.01241 0.00299 -0.00090 14 3PY 0.00000 0.00689 0.00410 -0.00778 -0.00156 15 3PZ -0.00276 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.21796 -0.13688 -0.00751 -0.19150 17 2S 0.00000 -0.02054 -0.30389 -0.01668 0.13924 18 3PX 0.00000 -0.02123 -0.02415 -0.00133 -0.00037 19 3PY 0.00000 0.00000 -0.00011 0.00193 0.00000 20 3PZ 0.00057 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.25286 -0.00801 0.01228 0.15060 22 2S 0.00000 -0.28053 -0.11204 0.17163 0.01834 23 3PX 0.00000 0.00398 -0.01201 -0.00433 -0.00090 24 3PY 0.00000 -0.00689 -0.00322 -0.00819 0.00156 25 3PZ 0.00294 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.21796 0.06193 0.12230 -0.19150 27 2S 0.00000 -0.02054 0.13750 0.27152 0.13924 28 3PX 0.00000 0.01062 -0.00397 -0.01155 0.00018 29 3PY 0.00000 0.01839 -0.01033 -0.01825 0.00032 30 3PZ 0.00880 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 -0.00502 0.01213 -0.01858 0.08315 32 2S 0.00000 -0.50171 -0.40211 0.61586 -0.48417 33 2PX 0.00000 -0.16575 -0.52852 -0.49103 0.19888 34 2PY 0.00000 0.28709 -0.45945 -0.04718 -0.34448 35 2PZ -0.83378 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.92084 0.36500 -0.55901 0.39617 37 3PX 0.00000 0.35759 0.80452 0.50003 -0.27210 38 3PY 0.00000 -0.61937 0.43782 0.32961 0.47129 39 3PZ 1.01913 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.01093 -0.08603 -0.04515 0.04757 41 4YY 0.00000 -0.07719 0.06557 0.07649 0.03822 42 4ZZ 0.00000 0.00385 -0.01136 0.01740 -0.07305 43 4XY 0.00000 0.06625 0.06436 0.01937 0.00935 44 4XZ 0.01812 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.03970 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00502 -0.02215 -0.00122 0.08315 47 2S 0.00000 -0.50171 0.73441 0.04031 -0.48417 48 2PX 0.00000 0.33150 0.24406 0.01340 -0.39777 49 2PY 0.00000 0.00000 0.04498 -0.81975 0.00001 50 2PZ 0.05073 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.92084 -0.66661 -0.03659 0.39617 52 3PX 0.00000 -0.71519 0.04224 0.00228 0.54419 53 3PY 0.00000 0.00000 -0.05992 1.09189 0.00000 54 3PZ -0.06200 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.11031 0.03763 0.00207 0.03355 56 4YY 0.00000 0.02219 -0.00025 -0.00002 0.05225 57 4ZZ 0.00000 0.00385 0.02075 0.00114 -0.07305 58 4XY 0.00000 0.00000 -0.00707 0.12877 0.00000 59 4XZ 0.00264 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00918 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 -0.00502 0.01002 0.01979 0.08315 62 2S 0.00000 -0.50171 -0.33229 -0.65617 -0.48417 63 2PX 0.00000 -0.16575 -0.57908 0.43026 0.19889 64 2PY 0.00000 -0.28709 0.46184 0.00339 0.34448 65 2PZ 0.78306 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.92084 0.30162 0.59560 0.39617 67 3PX 0.00000 0.35759 0.85444 -0.40900 -0.27210 68 3PY 0.00000 0.61937 -0.47121 0.27969 -0.47129 69 3PZ -0.95713 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.01093 -0.09046 0.03546 0.04757 71 4YY 0.00000 -0.07719 0.07355 -0.06886 0.03822 72 4ZZ 0.00000 0.00385 -0.00939 -0.01854 -0.07305 73 4XY 0.00000 -0.06625 -0.06609 0.01221 -0.00935 74 4XZ -0.01605 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.03784 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.01481 -0.05571 -0.00306 -0.03829 77 2S 0.00000 0.06853 0.19320 0.01060 0.27917 78 2PX 0.00000 -0.05112 -0.10769 -0.00591 -0.31102 79 2PY 0.00000 0.00000 0.00053 -0.00979 0.00000 80 2PZ -0.00279 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.01260 -0.36272 -0.01992 -0.50688 82 3PX 0.00000 -0.03926 -0.14044 -0.00770 0.32916 83 3PY 0.00000 0.00000 -0.00790 0.14396 0.00000 84 3PZ -0.00497 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.04470 -0.02838 -0.00156 -0.02973 86 4YY 0.00000 0.03277 -0.11874 -0.00652 -0.02090 87 4ZZ 0.00000 0.03481 0.09222 0.00506 0.09800 88 4XY 0.00000 0.00000 -0.00057 0.01044 0.00000 89 4XZ 0.00171 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.04775 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.01481 0.03050 -0.04672 -0.03829 92 2S 0.00000 0.06853 -0.10578 0.16201 0.27917 93 2PX 0.00000 0.02556 -0.03660 0.04051 0.15551 94 2PY 0.00000 -0.04427 0.04696 -0.08089 -0.26935 95 2PZ 0.04580 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.01260 0.19861 -0.30416 -0.50688 97 3PX 0.00000 0.01963 0.06610 0.12715 -0.16458 98 3PY 0.00000 -0.03400 0.12695 -0.06258 0.28507 99 3PZ 0.08169 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.01340 0.04608 -0.08492 -0.02311 101 4YY 0.00000 -0.02533 0.03447 -0.03846 -0.02752 102 4ZZ 0.00000 0.03481 -0.05049 0.07733 0.09800 103 4XY 0.00000 0.03873 0.02911 -0.03503 0.00441 104 4XZ 0.03277 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.01349 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01481 0.02521 0.04977 -0.03829 107 2S 0.00000 0.06853 -0.08742 -0.17262 0.27917 108 2PX 0.00000 0.02556 -0.03194 -0.04427 0.15551 109 2PY 0.00000 0.04427 -0.03782 -0.08555 0.26935 110 2PZ -0.04301 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.01260 0.16411 0.32408 -0.50688 112 3PX 0.00000 0.01963 0.07961 -0.11915 -0.16459 113 3PY 0.00000 0.03400 -0.11935 -0.07609 -0.28506 114 3PZ -0.07672 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.01340 0.03651 0.08945 -0.02311 116 4YY 0.00000 -0.02533 0.03006 0.04200 -0.02752 117 4ZZ 0.00000 0.03481 -0.04173 -0.08240 0.09800 118 4XY 0.00000 -0.03873 -0.02510 -0.03800 -0.00441 119 4XZ -0.03580 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00977 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 0.67010 0.76392 0.76392 0.79018 0.79018 1 1 H 1S 0.00000 -0.09913 -0.00001 0.00000 0.00000 2 2S 0.00000 2.51994 0.00036 0.00000 0.00000 3 3PX 0.00000 0.02321 0.00000 0.00000 0.00000 4 3PY 0.03211 0.00000 0.00304 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.00250 0.01772 6 2 H 1S 0.00000 -0.00862 0.01493 0.00000 0.00000 7 2S 0.00000 0.02895 -0.05015 0.00000 0.00000 8 3PX 0.04176 -0.02811 0.00097 0.00000 0.00000 9 3PY 0.02411 0.00098 -0.02924 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 -0.00938 -0.00734 11 3 H 1S 0.00000 0.04956 0.08586 0.00000 0.00000 12 2S 0.00000 -1.25965 -2.18251 0.00000 0.00000 13 3PX 0.02781 0.00808 0.00873 0.00000 0.00000 14 3PY -0.01605 0.00873 0.01816 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.01660 -0.00669 16 4 H 1S 0.00000 0.01724 0.00000 0.00000 0.00000 17 2S 0.00000 -0.05791 0.00001 0.00000 0.00000 18 3PX 0.00000 -0.02980 -0.00001 0.00000 0.00000 19 3PY -0.04822 0.00000 -0.02754 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00167 0.01179 21 5 H 1S 0.00000 0.04958 -0.08585 0.00000 0.00000 22 2S 0.00000 -1.26029 2.18215 0.00000 0.00000 23 3PX -0.02781 0.00808 -0.00873 0.00000 0.00000 24 3PY -0.01605 -0.00873 0.01816 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.01410 -0.01103 26 6 H 1S 0.00000 -0.00862 -0.01494 0.00000 0.00000 27 2S 0.00000 0.02896 0.05015 0.00000 0.00000 28 3PX -0.04176 -0.02811 -0.00098 0.00000 0.00000 29 3PY 0.02411 -0.00097 -0.02924 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.01104 -0.00445 31 7 B 1S 0.00000 0.01191 -0.02063 0.00000 0.00000 32 2S 0.00000 0.51218 -0.88681 0.00000 0.00000 33 2PX -0.61868 -0.46647 0.03526 0.00000 0.00000 34 2PY -0.35719 0.03540 -0.50724 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.05405 0.04229 36 3S 0.00000 -1.27327 2.20457 0.00000 0.00000 37 3PX 0.23714 1.88561 -1.50804 0.00000 0.00000 38 3PY 0.13691 -1.50885 3.62680 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.33511 -0.26219 40 4XX -0.07410 -0.04595 0.06950 0.00000 0.00000 41 4YY 0.07410 0.04207 -0.06278 0.00000 0.00000 42 4ZZ 0.00000 -0.00130 0.00225 0.00000 0.00000 43 4XY 0.04940 -0.07640 0.13898 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01997 -0.01872 45 4YZ 0.00000 0.00000 0.00000 0.00390 -0.01677 46 8 B 1S 0.00000 -0.02382 0.00000 0.00000 0.00000 47 2S 0.00000 -1.02409 -0.00016 0.00000 0.00000 48 2PX 0.00000 -0.52764 -0.00008 0.00000 0.00000 49 2PY 0.71439 0.00006 -0.44607 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00960 -0.06795 51 3S 0.00000 2.54585 0.00040 0.00000 0.00000 52 3PX 0.00000 4.49786 0.00067 0.00000 0.00000 53 3PY -0.27382 -0.00014 1.01455 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.05951 0.42131 55 4XX 0.00000 -0.15469 -0.00002 0.00000 0.00000 56 4YY 0.00000 0.16244 0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00260 0.00000 0.00000 0.00000 58 4XY -0.09879 0.00000 0.00671 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00117 0.00830 60 4YZ 0.00000 0.00000 0.00000 0.03092 0.00437 61 9 B 1S 0.00000 0.01191 0.02063 0.00000 0.00000 62 2S 0.00000 0.51191 0.88697 0.00000 0.00000 63 2PX 0.61868 -0.46646 -0.03539 0.00000 0.00000 64 2PY -0.35720 -0.03525 -0.50726 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.06365 0.02566 66 3S 0.00000 -1.27257 -2.20497 0.00000 0.00000 67 3PX -0.23713 1.88515 1.50859 0.00000 0.00000 68 3PY 0.13691 1.50778 3.62726 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.39461 -0.15912 70 4XX 0.07410 -0.04592 -0.06951 0.00000 0.00000 71 4YY -0.07410 0.04205 0.06279 0.00000 0.00000 72 4ZZ 0.00000 -0.00130 -0.00225 0.00000 0.00000 73 4XY 0.04940 0.07636 0.13901 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.01400 -0.02351 75 4YZ 0.00000 0.00000 0.00000 -0.00090 0.01720 76 10 N 1S 0.00000 -0.02503 0.00000 0.00000 0.00000 77 2S 0.00000 0.14122 0.00002 0.00000 0.00000 78 2PX 0.00000 0.15830 0.00003 0.00000 0.00000 79 2PY -0.33947 0.00005 -0.33386 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.11537 -0.81693 81 3S 0.00000 0.86557 0.00015 0.00000 0.00000 82 3PX 0.00000 -0.90013 -0.00015 0.00000 0.00000 83 3PY -0.22720 -0.00012 0.73364 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.15038 1.06480 85 4XX 0.00000 0.06061 0.00001 0.00000 0.00000 86 4YY 0.00000 0.01905 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.02961 -0.00001 0.00000 0.00000 88 4XY -0.07972 0.00002 -0.12509 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00564 0.03995 90 4YZ 0.00000 0.00000 0.00000 0.01238 0.00175 91 11 N 1S 0.00000 0.01252 -0.02168 0.00000 0.00000 92 2S 0.00000 -0.07063 0.12230 0.00000 0.00000 93 2PX 0.29399 -0.21079 -0.21315 0.00000 0.00000 94 2PY 0.16974 -0.21312 0.03522 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.64979 0.50838 96 3S 0.00000 -0.43291 0.74953 0.00000 0.00000 97 3PX 0.19676 0.32508 0.70749 0.00000 0.00000 98 3PY 0.11360 0.70753 -0.49157 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.84695 -0.66264 100 4XX -0.05979 0.06652 0.07241 0.00000 0.00000 101 4YY 0.05979 -0.10635 -0.00343 0.00000 0.00000 102 4ZZ 0.00000 0.01481 -0.02564 0.00000 0.00000 103 4XY 0.03986 -0.04377 -0.04927 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.02256 0.00390 105 4YZ 0.00000 0.00000 0.00000 -0.02367 -0.02646 106 12 N 1S 0.00000 0.01251 0.02168 0.00000 0.00000 107 2S 0.00000 -0.07060 -0.12231 0.00000 0.00000 108 2PX -0.29399 -0.21086 0.21308 0.00000 0.00000 109 2PY 0.16973 0.21310 0.03530 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.76517 0.30855 111 3S 0.00000 -0.43266 -0.74968 0.00000 0.00000 112 3PX -0.19676 0.32531 -0.70740 0.00000 0.00000 113 3PY 0.11360 -0.70736 -0.49181 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.99734 -0.40217 115 4XX 0.05979 0.06654 -0.07239 0.00000 0.00000 116 4YY -0.05979 -0.10636 0.00340 0.00000 0.00000 117 4ZZ 0.00000 0.01480 0.02565 0.00000 0.00000 118 4XY 0.03986 0.04378 -0.04926 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.02276 -0.00250 120 4YZ 0.00000 0.00000 0.00000 -0.03007 0.01887 51 52 53 54 55 (E')--V (E')--V (A')--V (A")--V (A')--V Eigenvalues -- 0.83802 0.83802 0.87426 0.88027 0.88495 1 1 H 1S 0.30563 -0.00953 -0.26892 0.00000 -0.19607 2 2S -1.40375 0.04375 1.68171 0.00000 1.09388 3 3PX -0.04761 0.00148 0.04053 0.00000 0.00414 4 3PY 0.00085 0.02734 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 6 2 H 1S 0.29259 0.47217 -0.38427 0.00000 0.20931 7 2S -0.76559 -1.23545 0.58838 0.00000 -0.84396 8 3PX -0.04725 -0.05235 0.02244 0.00000 -0.04952 9 3PY 0.05712 0.10598 -0.03887 0.00000 0.08577 10 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 11 3 H 1S -0.14456 0.26945 -0.26892 0.00000 -0.19607 12 2S 0.66399 -1.23755 1.68171 0.00000 1.09388 13 3PX -0.03213 0.00979 -0.02026 0.00000 -0.00207 14 3PY -0.00745 0.04281 -0.03510 0.00000 -0.00359 15 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 16 4 H 1S -0.55521 0.01731 -0.38427 0.00000 0.20931 17 2S 1.45272 -0.04529 0.58838 0.00000 -0.84396 18 3PX -0.13870 0.00432 -0.04489 0.00000 0.09904 19 3PY 0.00045 0.01453 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 21 5 H 1S -0.16107 -0.25992 -0.26892 0.00000 -0.19607 22 2S 0.73976 1.19381 1.68171 0.00000 1.09388 23 3PX -0.03268 -0.00777 -0.02026 0.00000 -0.00207 24 3PY 0.01010 0.04227 0.03510 0.00000 0.00359 25 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 26 6 H 1S 0.26261 -0.48948 -0.38427 0.00000 0.20931 27 2S -0.68714 1.28074 0.58838 0.00000 -0.84396 28 3PX -0.04389 0.05519 0.02244 0.00000 -0.04952 29 3PY -0.05041 0.10933 0.03887 0.00000 -0.08577 30 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 31 7 B 1S -0.02384 -0.03846 0.01525 0.00000 0.02373 32 2S 0.17341 0.27982 0.65385 0.00000 0.50234 33 2PX 0.07079 0.11839 0.13555 0.00000 -0.04271 34 2PY -0.12690 -0.20240 -0.23478 0.00000 0.07398 35 2PZ 0.00000 0.00000 0.00000 -0.02513 0.00000 36 3S -0.68317 -1.10241 -1.64310 0.00000 -0.30085 37 3PX -0.63103 -0.27072 -0.71560 0.00000 -0.57072 38 3PY 0.31991 0.94794 1.23944 0.00000 0.98850 39 3PZ 0.00000 0.00000 0.00000 -0.54110 0.00000 40 4XX 0.01326 -0.03735 0.05788 0.00000 0.03912 41 4YY -0.10203 -0.10590 -0.10546 0.00000 -0.03170 42 4ZZ 0.05234 0.08447 0.06525 0.00000 0.01867 43 4XY 0.04514 0.11201 0.16334 0.00000 0.07082 44 4XZ 0.00000 0.00000 0.00000 -0.03150 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.05455 0.00000 46 8 B 1S 0.04523 -0.00141 0.01525 0.00000 0.02373 47 2S -0.32904 0.01027 0.65385 0.00000 0.50234 48 2PX 0.27571 -0.00859 -0.27110 0.00000 0.08542 49 2PY 0.00008 0.00253 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.02513 0.00000 51 3S 1.29630 -0.04043 -1.64310 0.00000 -0.30085 52 3PX -1.12446 0.03502 1.43119 0.00000 1.14143 53 3PY 0.01416 0.45451 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.54110 0.00000 55 4XX 0.20315 -0.00633 -0.18713 0.00000 -0.06712 56 4YY -0.03471 0.00108 0.13955 0.00000 0.07453 57 4ZZ -0.09932 0.00310 0.06525 0.00000 0.01867 58 4XY 0.00129 0.04124 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.06299 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.02139 0.03987 0.01525 0.00000 0.02373 62 2S 0.15563 -0.29009 0.65385 0.00000 0.50234 63 2PX 0.06328 -0.12257 0.13555 0.00000 -0.04271 64 2PY 0.11406 -0.20991 0.23477 0.00000 -0.07398 65 2PZ 0.00000 0.00000 0.00000 -0.02513 0.00000 66 3S -0.61313 1.14284 -1.64310 0.00000 -0.30085 67 3PX -0.61296 0.30948 -0.71559 0.00000 -0.57071 68 3PY -0.26029 0.96601 -1.23945 0.00000 -0.98851 69 3PZ 0.00000 0.00000 0.00000 -0.54110 0.00000 70 4XX 0.01556 0.03645 0.05788 0.00000 0.03912 71 4YY -0.09523 0.11204 -0.10546 0.00000 -0.03170 72 4ZZ 0.04698 -0.08756 0.06525 0.00000 0.01867 73 4XY -0.03808 0.11461 -0.16334 0.00000 -0.07082 74 4XZ 0.00000 0.00000 0.00000 -0.03150 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.05455 0.00000 76 10 N 1S -0.03117 0.00097 0.00416 0.00000 0.02595 77 2S 0.19799 -0.00618 0.02827 0.00000 -0.09770 78 2PX 0.46023 -0.01435 0.13552 0.00000 -0.48944 79 2PY 0.00578 0.18525 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.58041 0.00000 81 3S -0.23970 0.00747 -0.44276 0.00000 -0.31583 82 3PX -0.85102 0.02654 0.25890 0.00000 1.31558 83 3PY -0.00822 -0.26342 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.96249 0.00000 85 4XX -0.21289 0.00664 -0.12782 0.00000 0.02720 86 4YY 0.11175 -0.00348 0.05528 0.00000 0.00347 87 4ZZ 0.08194 -0.00255 0.04922 0.00000 -0.02707 88 4XY 0.00037 0.01193 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00697 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.01643 0.02651 0.00416 0.00000 0.02595 92 2S -0.10434 -0.16838 0.02827 0.00000 -0.09770 93 2PX -0.01517 0.28025 -0.06776 0.00000 0.24472 94 2PY -0.28882 -0.29015 0.11737 0.00000 -0.42387 95 2PZ 0.00000 0.00000 0.00000 -0.58041 0.00000 96 3S 0.12632 0.20385 -0.44276 0.00000 -0.31583 97 3PX -0.03024 -0.48210 -0.12944 0.00000 -0.65779 98 3PY 0.50042 0.55736 0.22421 0.00000 1.13933 99 3PZ 0.00000 0.00000 0.00000 0.96249 0.00000 100 4XX -0.00851 -0.03074 0.00950 0.00000 0.00940 101 4YY 0.06181 0.11674 -0.08205 0.00000 0.02127 102 4ZZ -0.04318 -0.06968 0.04922 0.00000 -0.02707 103 4XY -0.09062 -0.13490 0.09155 0.00000 -0.01187 104 4XZ 0.00000 0.00000 0.00000 0.00348 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00603 0.00000 106 12 N 1S 0.01474 -0.02748 0.00416 0.00000 0.02595 107 2S -0.09365 0.17455 0.02827 0.00000 -0.09770 108 2PX -0.03260 -0.27876 -0.06776 0.00000 0.24472 109 2PY 0.27019 -0.30758 -0.11737 0.00000 0.42387 110 2PZ 0.00000 0.00000 0.00000 -0.58041 0.00000 111 3S 0.11338 -0.21132 -0.44276 0.00000 -0.31583 112 3PX -0.00014 0.48304 -0.12946 0.00000 -0.65779 113 3PY -0.46472 0.58746 -0.22421 0.00000 -1.13932 114 3PZ 0.00000 0.00000 0.00000 0.96249 0.00000 115 4XX -0.00658 0.03121 0.00950 0.00000 0.00940 116 4YY 0.05442 -0.12036 -0.08205 0.00000 0.02127 117 4ZZ -0.03876 0.07224 0.04922 0.00000 -0.02707 118 4XY 0.08204 -0.14028 -0.09155 0.00000 0.01187 119 4XZ 0.00000 0.00000 0.00000 0.00348 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00603 0.00000 56 57 58 59 60 (E')--V (E')--V (A')--V (E')--V (E')--V Eigenvalues -- 0.88911 0.88911 1.02090 1.07219 1.07219 1 1 H 1S 0.57363 -0.11363 0.00000 -0.20888 -0.51775 2 2S -1.69125 0.33501 0.00001 -0.04674 -0.11584 3 3PX -0.05023 0.00995 0.00000 0.01317 0.03265 4 3PY -0.00069 -0.00350 -0.00850 0.00572 -0.00231 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.17641 -0.20148 0.00000 -0.04974 0.06360 7 2S 0.62484 0.71364 0.00000 0.00087 -0.00111 8 3PX 0.02790 0.02767 -0.05047 0.08262 0.04726 9 3PY -0.04352 -0.05212 -0.02914 0.02825 0.05216 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.18841 0.55359 0.00000 0.55282 0.07798 12 2S 0.55550 -1.63217 0.00001 0.12369 0.01745 13 3PX -0.00532 0.02523 -0.00736 0.01668 0.00775 14 3PY -0.01597 0.04140 0.00425 0.03062 0.00120 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.26269 -0.05204 0.00000 -0.03021 -0.07488 17 2S -0.93045 0.18431 0.00000 0.00053 0.00130 18 3PX 0.07689 -0.01523 0.00000 -0.01023 -0.02536 19 3PY -0.00062 -0.00313 0.05828 0.10087 -0.04070 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.38522 -0.43996 0.00000 -0.34394 0.43977 22 2S 1.13575 1.29716 0.00001 -0.07696 0.09840 23 3PX -0.01454 -0.02130 0.00736 -0.00663 0.01716 24 3PY 0.03055 0.03219 0.00425 0.02122 -0.02212 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.08628 0.25352 0.00000 0.07995 0.01128 27 2S 0.30561 -0.89795 0.00000 -0.00139 -0.00020 28 3PX 0.01524 -0.03621 0.05047 -0.02670 0.09137 29 3PY 0.02036 -0.06478 -0.02914 -0.01585 -0.05716 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.04560 -0.05208 0.00000 0.03917 -0.05009 32 2S 0.24405 0.27872 0.00000 0.45855 -0.58630 33 2PX 0.10051 0.09778 0.32910 0.18915 0.17120 34 2PY -0.15461 -0.18641 0.19000 0.13527 0.06551 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.72189 -1.96658 -0.00001 0.85773 -1.09671 37 3PX 0.31801 -0.79265 1.41130 0.48938 0.08705 38 3PY 0.77215 0.21456 0.81482 -0.04884 0.47396 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.13621 -0.01542 -0.18634 0.07634 -0.15268 41 4YY -0.01099 -0.15270 0.18634 -0.00148 0.05697 42 4ZZ 0.08929 0.10198 0.00000 -0.01907 0.02438 43 4XY 0.06001 -0.02490 0.12422 0.14909 -0.15391 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.06790 -0.01345 0.00000 0.02379 0.05897 47 2S -0.36341 0.07199 0.00000 0.27848 0.69027 48 2PX 0.27422 -0.05432 0.00000 0.01371 0.03398 49 2PY -0.00252 -0.01270 -0.38001 0.27249 -0.10993 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 2.56405 -0.50791 -0.00001 0.52091 1.29117 52 3PX -0.75900 0.15034 0.00001 -0.17429 -0.43201 53 3PY -0.17084 -0.86244 -1.62963 0.47022 -0.18971 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.13000 -0.02575 0.00000 -0.05699 -0.14126 56 4YY 0.08920 -0.01767 0.00000 0.10245 0.25395 57 4ZZ -0.13296 0.02634 0.00000 -0.01158 -0.02871 58 4XY -0.02392 -0.12075 -0.24845 0.04195 -0.01693 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.02230 0.06553 0.00000 -0.06296 -0.00888 62 2S 0.11936 -0.35071 0.00000 -0.73703 -0.10397 63 2PX 0.05565 -0.12871 -0.32909 -0.01740 0.25453 64 2PY 0.07188 -0.23127 0.19001 0.05194 -0.14104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.84216 2.47449 -0.00001 -1.37864 -0.19446 67 3PX 0.59615 0.61156 -1.41130 -0.29196 0.40228 68 3PY -0.63206 0.49271 0.81481 -0.36407 -0.30739 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.12005 0.06618 0.18634 -0.16092 -0.05697 71 4YY 0.04805 0.14536 -0.18634 0.04059 0.03999 72 4ZZ 0.04367 -0.12832 0.00000 0.03065 0.00432 73 4XY -0.06497 -0.00014 0.12422 0.21415 0.00736 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 10 N 1S 0.01482 -0.00294 0.00000 0.00002 0.00005 77 2S -0.22915 0.04539 0.00000 -0.12753 -0.31612 78 2PX -0.27082 0.05364 0.00000 0.07619 0.18886 79 2PY 0.09041 0.45642 -0.38403 -0.42592 0.17184 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.28440 -0.05634 0.00000 0.11503 0.28515 82 3PX 0.58700 -0.11627 0.00000 -0.07319 -0.18142 83 3PY -0.29875 -1.50815 1.97822 1.81626 -0.73275 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.06909 -0.01369 0.00000 -0.02723 -0.06750 86 4YY -0.05631 0.01115 0.00000 -0.02267 -0.05620 87 4ZZ -0.06723 0.01332 0.00000 -0.00015 -0.00036 88 4XY 0.00040 0.00203 0.08715 0.04024 -0.01624 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00995 -0.01137 0.00000 0.00003 -0.00004 92 2S 0.15388 0.17575 0.00000 -0.21000 0.26851 93 2PX -0.39410 0.16159 0.33258 -0.37604 -0.16483 94 2PY -0.01753 0.33314 0.19201 -0.07224 -0.28040 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.19099 -0.21813 0.00000 0.18943 -0.24219 97 3PX 1.19885 -0.65200 -1.71319 1.39629 0.96786 98 3PY 0.23698 -0.89630 -0.98911 0.66698 0.73673 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.01793 0.01812 0.06537 -0.06485 0.03008 101 4YY -0.02651 -0.02792 -0.06537 -0.01733 0.07499 102 4ZZ 0.04515 0.05156 0.00000 -0.00024 0.00031 103 4XY 0.04133 0.04877 -0.04358 0.02085 0.00857 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00487 0.01430 0.00000 -0.00005 -0.00001 107 2S 0.07527 -0.22115 0.00000 0.33753 0.04762 108 2PX -0.42594 0.00085 -0.33258 0.15638 -0.37963 109 2PY 0.14320 0.30130 0.19201 0.14256 0.25202 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.09341 0.27447 0.00000 -0.30446 -0.04296 112 3PX 1.35688 0.14574 1.71319 -0.33376 1.66583 113 3PY -0.56076 -0.73827 -0.98911 -0.03098 -0.99332 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00967 -0.02359 -0.06537 0.06757 -0.02334 116 4YY -0.01387 0.03592 0.06537 0.06451 0.04197 117 4ZZ 0.02208 -0.06488 0.00000 0.00039 0.00006 118 4XY -0.01961 0.06084 -0.04358 0.00906 -0.02063 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (A")--V (A')--V (A")--V (E")--V (E")--V Eigenvalues -- 1.09347 1.11082 1.12903 1.20958 1.20958 1 1 H 1S 0.00000 0.54663 0.00000 0.00000 0.00000 2 2S 0.00000 -0.07469 0.00000 0.00000 0.00000 3 3PX 0.00000 -0.06367 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.07771 -0.16540 -0.00057 6 2 H 1S 0.00000 -0.32829 0.00000 0.00000 0.00000 7 2S 0.00000 -0.09514 0.00000 0.00000 0.00000 8 3PX 0.00000 0.00343 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00593 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 -0.09801 -0.01883 0.03235 11 3 H 1S 0.00000 0.54663 0.00000 0.00000 0.00000 12 2S 0.00000 -0.07469 0.00000 0.00000 0.00000 13 3PX 0.00000 0.03183 0.00000 0.00000 0.00000 14 3PY 0.00000 0.05514 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 -0.07771 0.08221 0.14352 16 4 H 1S 0.00000 -0.32829 0.00000 0.00000 0.00000 17 2S 0.00000 -0.09514 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.00685 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.09801 0.03743 0.00013 21 5 H 1S 0.00000 0.54663 0.00000 0.00000 0.00000 22 2S 0.00000 -0.07469 0.00000 0.00000 0.00000 23 3PX 0.00000 0.03183 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.05514 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 -0.07771 0.08319 -0.14296 26 6 H 1S 0.00000 -0.32829 0.00000 0.00000 0.00000 27 2S 0.00000 -0.09514 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00343 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00593 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 -0.09801 -0.01861 -0.03248 31 7 B 1S 0.00000 0.03120 0.00000 0.00000 0.00000 32 2S 0.00000 0.45666 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.29095 0.00000 0.00000 0.00000 34 2PY 0.00000 0.50394 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.01871 0.09206 -0.15821 36 3S 0.00000 0.41429 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.33150 0.00000 0.00000 0.00000 38 3PY 0.00000 0.57417 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.19088 -0.11117 0.19105 40 4XX 0.00000 0.07964 0.00000 0.00000 0.00000 41 4YY 0.00000 0.05601 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.07173 0.00000 0.00000 0.00000 43 4XY 0.00000 0.02363 0.00000 0.00000 0.00000 44 4XZ -0.37158 0.00000 -0.21245 0.31566 -0.18773 45 4YZ -0.21453 0.00000 0.36798 -0.19063 0.53239 46 8 B 1S 0.00000 0.03120 0.00000 0.00000 0.00000 47 2S 0.00000 0.45666 0.00000 0.00000 0.00000 48 2PX 0.00000 0.58190 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.01871 -0.18304 -0.00063 51 3S 0.00000 0.41429 0.00000 0.00000 0.00000 52 3PX 0.00000 0.66300 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.19088 0.22104 0.00076 55 4XX 0.00000 0.04419 0.00000 0.00000 0.00000 56 4YY 0.00000 0.09145 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.07173 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.42491 0.64204 0.00219 60 4YZ 0.42907 0.00000 0.00000 -0.00070 0.20600 61 9 B 1S 0.00000 0.03120 0.00000 0.00000 0.00000 62 2S 0.00000 0.45666 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.29095 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.50394 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.01871 0.09098 0.15883 66 3S 0.00000 0.41429 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.33150 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.57417 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.19088 -0.10986 -0.19180 70 4XX 0.00000 0.07964 0.00000 0.00000 0.00000 71 4YY 0.00000 0.05601 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.07173 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.02363 0.00000 0.00000 0.00000 74 4XZ 0.37159 0.00000 -0.21245 0.31437 0.18989 75 4YZ -0.21453 0.00000 -0.36798 0.18699 0.53368 76 10 N 1S 0.00000 0.03119 0.00000 0.00000 0.00000 77 2S 0.00000 0.01815 0.00000 0.00000 0.00000 78 2PX 0.00000 -0.03284 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.07488 0.01229 0.00004 81 3S 0.00000 -0.96030 0.00000 0.00000 0.00000 82 3PX 0.00000 1.06830 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.31883 0.00877 0.00003 85 4XX 0.00000 -0.09101 0.00000 0.00000 0.00000 86 4YY 0.00000 0.07826 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.03993 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.23013 0.13869 0.00047 90 4YZ 0.22657 0.00000 0.00000 0.00060 -0.17543 91 11 N 1S 0.00000 0.03119 0.00000 0.00000 0.00000 92 2S 0.00000 0.01815 0.00000 0.00000 0.00000 93 2PX 0.00000 0.01642 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.02844 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.07488 -0.00618 0.01062 96 3S 0.00000 -0.96030 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.53415 0.00000 0.00000 0.00000 98 3PY 0.00000 0.92517 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.31883 -0.00441 0.00758 100 4XX 0.00000 0.03594 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.04870 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.03993 0.00000 0.00000 0.00000 103 4XY 0.00000 0.08464 0.00000 0.00000 0.00000 104 4XZ -0.19621 0.00000 0.11507 -0.09643 -0.13635 105 4YZ -0.11328 0.00000 -0.19930 -0.13622 0.05970 106 12 N 1S 0.00000 0.03119 0.00000 0.00000 0.00000 107 2S 0.00000 0.01815 0.00000 0.00000 0.00000 108 2PX 0.00000 0.01642 0.00000 0.00000 0.00000 109 2PY 0.00000 0.02844 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.07488 -0.00611 -0.01066 111 3S 0.00000 -0.96030 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.53415 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.92517 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.31883 -0.00436 -0.00761 115 4XX 0.00000 0.03594 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.04870 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.03993 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.08464 0.00000 0.00000 0.00000 119 4XZ 0.19621 0.00000 0.11507 -0.09736 0.13569 120 4YZ -0.11328 0.00000 0.19930 0.13581 0.06063 66 67 68 69 70 (E')--V (E')--V (E")--V (E")--V (A')--V Eigenvalues -- 1.24712 1.24712 1.30854 1.30854 1.31027 1 1 H 1S -0.07422 0.00478 0.00000 0.00000 -0.01665 2 2S 0.28924 -0.01861 0.00000 0.00000 -0.14082 3 3PX 0.01220 -0.00079 0.00000 0.00000 0.00182 4 3PY -0.00511 -0.07942 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.01031 -0.00020 0.00000 6 2 H 1S 0.27013 -0.54615 0.00000 0.00000 -0.23802 7 2S 0.20992 -0.42441 0.00000 0.00000 -0.38257 8 3PX -0.01483 -0.02905 0.00000 0.00000 -0.00517 9 3PY -0.02849 0.02352 0.00000 0.00000 0.00896 10 3PZ 0.00000 0.00000 0.09705 -0.17580 0.00000 11 3 H 1S 0.04125 0.06189 0.00000 0.00000 -0.01665 12 2S -0.16073 -0.24119 0.00000 0.00000 -0.14082 13 3PX -0.05396 0.04331 0.00000 0.00000 -0.00091 14 3PY 0.03898 -0.01326 0.00000 0.00000 -0.00158 15 3PZ 0.00000 0.00000 -0.00533 -0.00883 0.00000 16 4 H 1S -0.60805 0.03913 0.00000 0.00000 -0.23802 17 2S -0.47251 0.03041 0.00000 0.00000 -0.38257 18 3PX 0.03885 -0.00250 0.00000 0.00000 0.01035 19 3PY -0.00194 -0.03016 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.20078 0.00385 0.00000 21 5 H 1S 0.03297 -0.06667 0.00000 0.00000 -0.01665 22 2S -0.12851 0.25979 0.00000 0.00000 -0.14082 23 3PX -0.05907 -0.03603 0.00000 0.00000 -0.00091 24 3PY -0.04036 -0.00815 0.00000 0.00000 0.00158 25 3PZ 0.00000 0.00000 -0.00499 0.00903 0.00000 26 6 H 1S 0.33791 0.50702 0.00000 0.00000 -0.23802 27 2S 0.26259 0.39400 0.00000 0.00000 -0.38257 28 3PX -0.01099 0.03071 0.00000 0.00000 -0.00517 29 3PY 0.03127 0.01967 0.00000 0.00000 -0.00896 30 3PZ 0.00000 0.00000 0.10372 0.17195 0.00000 31 7 B 1S 0.01384 -0.02798 0.00000 0.00000 -0.01644 32 2S 0.21488 -0.43444 0.00000 0.00000 -0.25703 33 2PX -0.22478 0.00886 0.00000 0.00000 0.07814 34 2PY -0.01961 -0.21763 0.00000 0.00000 -0.13534 35 2PZ 0.00000 0.00000 0.00533 -0.00966 0.00000 36 3S -0.24872 0.50283 0.00000 0.00000 -1.41007 37 3PX -0.82343 -0.72723 0.00000 0.00000 0.38593 38 3PY -0.76905 0.17376 0.00000 0.00000 -0.66844 39 3PZ 0.00000 0.00000 0.07243 -0.13120 0.00000 40 4XX 0.07652 -0.01256 0.00000 0.00000 -0.08799 41 4YY -0.03741 -0.06651 0.00000 0.00000 0.05242 42 4ZZ -0.04830 0.09766 0.00000 0.00000 0.06508 43 4XY -0.03670 -0.02056 0.00000 0.00000 -0.14042 44 4XZ 0.00000 0.00000 0.39807 0.30159 0.00000 45 4YZ 0.00000 0.00000 0.30978 0.02929 0.00000 46 8 B 1S -0.03116 0.00200 0.00000 0.00000 -0.01644 47 2S -0.48368 0.03113 0.00000 0.00000 -0.25703 48 2PX -0.21476 0.01382 0.00000 0.00000 -0.15628 49 2PY -0.01465 -0.22764 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.01103 0.00021 0.00000 51 3S 0.55982 -0.03602 0.00000 0.00000 -1.41007 52 3PX 0.57236 -0.03682 0.00000 0.00000 -0.77185 53 3PY -0.07864 -1.22204 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.14983 0.00287 0.00000 55 4XX -0.04186 0.00269 0.00000 0.00000 0.12263 56 4YY -0.04616 0.00297 0.00000 0.00000 -0.15820 57 4ZZ 0.10873 -0.00700 0.00000 0.00000 0.06508 58 4XY -0.00539 -0.08385 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.14324 0.00275 0.00000 60 4YZ 0.00000 0.00000 0.01094 0.57061 0.00000 61 9 B 1S 0.01731 0.02598 0.00000 0.00000 -0.01644 62 2S 0.26879 0.40331 0.00000 0.00000 -0.25703 63 2PX -0.22407 0.02002 0.00000 0.00000 0.07814 64 2PY -0.00845 -0.21834 0.00000 0.00000 0.13534 65 2PZ 0.00000 0.00000 0.00570 0.00945 0.00000 66 3S -0.31111 -0.46681 0.00000 0.00000 -1.41007 67 3PX -0.72345 0.82677 0.00000 0.00000 0.38593 68 3PY 0.78495 0.07377 0.00000 0.00000 0.66844 69 3PZ 0.00000 0.00000 0.07740 0.12832 0.00000 70 4XX 0.07750 0.00265 0.00000 0.00000 -0.08800 71 4YY -0.02858 0.07075 0.00000 0.00000 0.05242 72 4ZZ -0.06043 -0.09066 0.00000 0.00000 0.06508 73 4XY 0.03377 -0.02509 0.00000 0.00000 0.14042 74 4XZ 0.00000 0.00000 0.38622 -0.31662 0.00000 75 4YZ 0.00000 0.00000 -0.30843 0.04114 0.00000 76 10 N 1S -0.06890 0.00443 0.00000 0.00000 -0.07083 77 2S -0.96079 0.06182 0.00000 0.00000 -1.03986 78 2PX -0.33634 0.02165 0.00000 0.00000 -0.02309 79 2PY -0.00228 -0.03540 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.07507 0.00144 0.00000 81 3S 3.42309 -0.22026 0.00000 0.00000 3.49533 82 3PX 1.13099 -0.07280 0.00000 0.00000 -0.32584 83 3PY -0.02923 -0.45428 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.20386 0.00391 0.00000 85 4XX -0.32909 0.02118 0.00000 0.00000 -0.15123 86 4YY -0.12680 0.00816 0.00000 0.00000 -0.24125 87 4ZZ -0.02508 0.00161 0.00000 0.00000 -0.05768 88 4XY -0.00510 -0.07928 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.33980 0.00651 0.00000 90 4YZ 0.00000 0.00000 -0.00369 -0.19258 0.00000 91 11 N 1S 0.03061 -0.06189 0.00000 0.00000 -0.07083 92 2S 0.42686 -0.86298 0.00000 0.00000 -1.03986 93 2PX -0.10225 0.13744 0.00000 0.00000 0.01155 94 2PY 0.11351 -0.26949 0.00000 0.00000 -0.02000 95 2PZ 0.00000 0.00000 0.03629 -0.06573 0.00000 96 3S -1.52079 3.07461 0.00000 0.00000 3.49533 97 3PX -0.10214 -0.68272 0.00000 0.00000 0.16292 98 3PY -0.63915 0.77885 0.00000 0.00000 -0.28218 99 3PZ 0.00000 0.00000 0.09855 -0.17851 0.00000 100 4XX 0.13221 -0.13290 0.00000 0.00000 -0.21875 101 4YY 0.07033 -0.27658 0.00000 0.00000 -0.17374 102 4ZZ 0.01114 -0.02253 0.00000 0.00000 -0.05768 103 4XY -0.08054 0.07324 0.00000 0.00000 -0.04501 104 4XZ 0.00000 0.00000 -0.22817 0.06814 0.00000 105 4YZ 0.00000 0.00000 0.05794 -0.30422 0.00000 106 12 N 1S 0.03829 0.05745 0.00000 0.00000 -0.07083 107 2S 0.53394 0.80116 0.00000 0.00000 -1.03986 108 2PX -0.11902 -0.12319 0.00000 0.00000 0.01154 109 2PY -0.14712 -0.25272 0.00000 0.00000 0.02000 110 2PZ 0.00000 0.00000 0.03878 0.06429 0.00000 111 3S -1.90230 -2.85435 0.00000 0.00000 3.49533 112 3PX -0.01379 0.69016 0.00000 0.00000 0.16292 113 3PY 0.73374 0.69049 0.00000 0.00000 0.28218 114 3PZ 0.00000 0.00000 0.10532 0.17460 0.00000 115 4XX 0.14815 0.11486 0.00000 0.00000 -0.21875 116 4YY 0.10520 0.26529 0.00000 0.00000 -0.17374 117 4ZZ 0.01394 0.02091 0.00000 0.00000 -0.05768 118 4XY 0.08926 0.06231 0.00000 0.00000 0.04501 119 4XZ 0.00000 0.00000 -0.23061 -0.05935 0.00000 120 4YZ 0.00000 0.00000 -0.06955 -0.30177 0.00000 71 72 73 74 75 (E')--V (E')--V (A')--V (A')--V (E')--V Eigenvalues -- 1.42170 1.42170 1.49851 1.66268 1.74471 1 1 H 1S 0.35606 -0.00564 0.21102 0.00000 -0.15206 2 2S 0.71010 -0.01125 -0.04278 0.00000 0.17077 3 3PX -0.07756 0.00123 -0.01861 0.00000 0.02361 4 3PY 0.00048 0.03053 0.00000 -0.20334 -0.00379 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.16043 0.28834 0.09491 0.00000 0.01987 7 2S -0.24491 0.44018 0.21219 0.00000 -0.05818 8 3PX 0.01950 0.01760 -0.00427 -0.03002 0.05191 9 3PY 0.01789 -0.00175 0.00739 -0.01733 0.00992 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.18292 -0.30554 0.21102 0.00000 0.07423 12 2S -0.36479 -0.60934 -0.04278 0.00000 -0.08336 13 3PX 0.00276 -0.04686 0.00931 -0.17609 0.21584 14 3PY -0.04761 -0.04980 0.01612 0.10167 -0.11131 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.32993 -0.00523 0.09491 0.00000 -0.03883 17 2S 0.50366 -0.00799 0.21219 0.00000 0.11369 18 3PX -0.01180 0.00019 0.00853 0.00000 0.03393 19 3PY 0.00047 0.02956 0.00000 0.03466 -0.00079 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.17314 0.31118 0.21102 0.00000 0.07783 22 2S -0.34531 0.62059 -0.04278 0.00000 -0.08741 23 3PX 0.00425 0.04675 0.00931 0.17609 0.21284 24 3PY 0.04600 -0.05128 -0.01612 0.10167 0.10893 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.16950 -0.28311 0.09491 0.00000 0.01896 27 2S -0.25875 -0.43219 0.21219 0.00000 -0.05550 28 3PX 0.01893 -0.01821 -0.00427 0.03002 0.05219 29 3PY -0.01793 -0.00118 -0.00739 -0.01733 -0.01101 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00385 -0.00692 0.03264 0.00000 0.02531 32 2S 0.07865 -0.14134 0.08796 0.00000 0.02143 33 2PX -0.10258 -0.23717 -0.00893 0.06086 -0.07327 34 2PY -0.23593 0.18066 0.01547 0.03514 -0.08844 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.88346 1.58780 -0.41937 0.00000 -0.51499 37 3PX 0.24333 -1.09699 0.06062 0.04787 -0.15708 38 3PY -1.06873 1.53989 -0.10499 0.02764 -0.39848 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.10048 0.21458 -0.25318 0.34242 0.22857 41 4YY -0.15097 -0.12383 -0.23514 -0.34242 -0.48620 42 4ZZ 0.00952 -0.01712 0.57087 0.00000 0.28602 43 4XY -0.19626 0.08930 -0.01804 -0.22828 -0.30629 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.00792 0.00013 0.03264 0.00000 -0.04944 47 2S -0.16172 0.00256 0.08796 0.00000 -0.04186 48 2PX 0.31470 -0.00499 0.01787 0.00000 0.07808 49 2PY -0.00375 -0.23663 0.00000 -0.07028 0.00171 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.81680 -0.02880 -0.41937 0.00000 1.00620 52 3PX 2.15354 -0.03412 -0.12123 0.00000 0.52077 53 3PY -0.00586 -0.37031 0.00000 -0.05528 0.00531 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.12151 0.00193 -0.22612 0.00000 0.15197 56 4YY 0.22536 -0.00357 -0.26219 0.00000 0.35139 57 4ZZ -0.01958 0.00032 0.57087 0.00000 -0.55884 58 4XY -0.00406 -0.25614 0.00000 0.45656 0.00809 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00407 0.00680 0.03264 0.00000 0.02414 62 2S 0.08308 0.13878 0.08796 0.00000 0.02043 63 2PX -0.09501 0.24030 -0.00893 -0.06086 -0.07567 64 2PY 0.24154 0.17309 -0.01547 0.03514 0.08770 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.93334 -1.55900 -0.41937 0.00000 -0.49122 67 3PX 0.27796 1.08873 0.06062 -0.04787 -0.16785 68 3PY 1.11699 1.50526 0.10499 0.02764 0.39046 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.09362 -0.21765 -0.25318 -0.34242 0.24176 71 4YY -0.14697 0.12855 -0.23514 0.34242 -0.48750 72 4ZZ 0.01006 0.01680 0.57087 0.00000 0.27282 73 4XY 0.19900 0.08303 0.01804 -0.22828 0.30799 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 10 N 1S -0.05305 0.00084 -0.00171 0.00000 -0.03445 77 2S -0.91339 0.01447 0.22257 0.00000 0.39818 78 2PX 0.39571 -0.00628 -0.08362 0.00000 -0.35840 79 2PY 0.00404 0.25481 0.00000 -0.46376 0.00030 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.94162 -0.04661 -0.02596 0.00000 0.64399 82 3PX -2.10669 0.03340 -0.23345 0.00000 0.03750 83 3PY -0.00092 -0.05832 0.00000 0.59542 -0.00474 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.06757 0.00107 -0.05884 0.00000 -0.02531 86 4YY -0.30001 0.00476 -0.02745 0.00000 0.01103 87 4ZZ 0.03691 -0.00059 0.25510 0.00000 0.19435 88 4XY -0.00057 -0.03603 0.00000 -0.11521 0.00124 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.02580 -0.04636 -0.00171 0.00000 0.01763 92 2S 0.44416 -0.79825 0.22257 0.00000 -0.20379 93 2PX 0.28907 -0.06561 0.04181 0.40163 -0.10812 94 2PY -0.05529 0.36145 -0.07242 0.23188 0.14938 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.43044 2.57082 -0.02596 0.00000 -0.32960 97 3PX -0.55635 0.89601 0.11673 -0.51564 0.26869 98 3PY 0.86169 -1.60867 -0.20218 -0.29771 0.13297 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.14125 -0.19827 -0.03530 -0.08640 0.05774 101 4YY 0.03750 -0.12298 -0.05099 0.08641 -0.05043 102 4ZZ -0.01795 0.03226 0.25510 0.00000 -0.09947 103 4XY 0.04077 -0.11033 0.01569 0.05760 -0.04846 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.02725 0.04552 -0.00171 0.00000 0.01682 107 2S 0.46923 0.78378 0.22257 0.00000 -0.19439 108 2PX 0.29100 0.05641 0.04181 -0.40163 -0.10415 109 2PY 0.06673 0.35952 0.07242 0.23188 -0.14191 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.51117 -2.52421 -0.02596 0.00000 -0.31439 112 3PX -0.58448 -0.87793 0.11673 0.51564 0.27236 113 3PY -0.91225 -1.58053 0.20218 -0.29771 -0.13610 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.14746 0.19369 -0.03530 0.08641 0.05872 116 4YY 0.04137 0.12173 -0.05099 -0.08641 -0.05174 117 4ZZ -0.01897 -0.03167 0.25510 0.00000 -0.09488 118 4XY -0.04425 -0.10898 -0.01569 0.05760 0.04864 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 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 -- 1.74471 1.80265 1.80265 1.84795 1.84795 1 1 H 1S 0.00208 -0.38921 0.00343 0.00000 0.00000 2 2S -0.00234 1.39179 -0.01227 0.00000 0.00000 3 3PX -0.00032 0.07730 -0.00068 0.00000 0.00000 4 3PY -0.27792 -0.00156 -0.17691 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.18295 0.00085 6 2 H 1S 0.03336 -0.11081 0.19590 0.00000 0.00000 7 2S -0.09768 0.05367 -0.09488 0.00000 0.00000 8 3PX -0.01117 0.02438 0.01259 0.00000 0.00000 9 3PY -0.04011 0.01289 0.00937 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.15992 -0.28000 11 3 H 1S -0.13273 0.19757 0.33535 0.00000 0.00000 12 2S 0.14906 -0.70652 -1.19919 0.00000 0.00000 13 3PX 0.10720 -0.11239 0.11108 0.00000 0.00000 14 3PY -0.08569 0.11019 0.01277 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.09221 0.15801 16 4 H 1S 0.00053 0.22506 -0.00198 0.00000 0.00000 17 2S -0.00155 -0.10901 0.00096 0.00000 0.00000 18 3PX -0.00046 0.00209 -0.00002 0.00000 0.00000 19 3PY -0.05809 0.00028 0.03166 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.32245 0.00150 21 5 H 1S 0.13065 0.19164 -0.33878 0.00000 0.00000 22 2S -0.14672 -0.68527 1.21146 0.00000 0.00000 23 3PX -0.11304 -0.11433 -0.10907 0.00000 0.00000 24 3PY -0.08869 -0.10996 0.01472 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.09073 -0.15886 26 6 H 1S -0.03389 -0.11425 -0.19392 0.00000 0.00000 27 2S 0.09923 0.05534 0.09392 0.00000 0.00000 28 3PX 0.00975 0.02416 -0.01302 0.00000 0.00000 29 3PY -0.03983 -0.01272 0.00960 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.16253 0.27850 31 7 B 1S 0.04248 0.04403 -0.07784 0.00000 0.00000 32 2S 0.03597 0.31442 -0.55585 0.00000 0.00000 33 2PX 0.08909 -0.07801 0.11040 0.00000 0.00000 34 2PY -0.02603 0.10790 -0.20663 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.06894 0.12070 36 3S -0.86454 -0.85883 1.51829 0.00000 0.00000 37 3PX 0.39667 0.96958 -0.90548 0.00000 0.00000 38 3PY -0.28764 -0.87911 2.02099 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.14444 0.25290 40 4XX -0.48716 -0.38330 0.04660 0.00000 0.00000 41 4YY 0.05467 0.09544 0.46229 0.00000 0.00000 42 4ZZ 0.48016 0.35569 -0.62881 0.00000 0.00000 43 4XY 0.06638 0.24238 -0.00781 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.28923 -0.36302 45 4YZ 0.00000 0.00000 0.00000 -0.36374 0.13490 46 8 B 1S 0.00067 -0.08942 0.00079 0.00000 0.00000 47 2S 0.00057 -0.63859 0.00563 0.00000 0.00000 48 2PX -0.00106 -0.26900 0.00237 0.00000 0.00000 49 2PY 0.12531 -0.00013 -0.01564 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.13900 -0.00065 51 3S -0.01372 1.74429 -0.01538 0.00000 0.00000 52 3PX -0.00712 2.53089 -0.02231 0.00000 0.00000 53 3PY 0.39021 0.00406 0.45968 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.29124 -0.00136 55 4XX -0.00208 0.41844 -0.00368 0.00000 0.00000 56 4YY -0.00479 0.16620 -0.00147 0.00000 0.00000 57 4ZZ 0.00762 -0.72242 0.00637 0.00000 0.00000 58 4XY 0.59418 0.00366 0.41423 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.34357 -0.00160 60 4YZ 0.00000 0.00000 0.00000 -0.00232 -0.49790 61 9 B 1S -0.04316 0.04539 0.07705 0.00000 0.00000 62 2S -0.03654 0.32417 0.55022 0.00000 0.00000 63 2PX -0.08705 -0.07995 -0.10902 0.00000 0.00000 64 2PY -0.02843 -0.11152 -0.20469 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.07006 -0.12005 66 3S 0.87826 -0.88546 -1.50291 0.00000 0.00000 67 3PX -0.39226 0.98538 0.88824 0.00000 0.00000 68 3PY -0.29841 0.91461 2.00519 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.14680 -0.25154 70 4XX 0.48075 -0.38406 -0.03982 0.00000 0.00000 71 4YY -0.04140 0.08728 -0.46392 0.00000 0.00000 72 4ZZ -0.48778 0.36672 0.62245 0.00000 0.00000 73 4XY 0.05801 -0.24247 -0.00353 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.28583 0.36571 75 4YZ 0.00000 0.00000 0.00000 0.36499 0.13150 76 10 N 1S 0.00047 -0.00059 0.00000 0.00000 0.00000 77 2S -0.00543 -0.34534 0.00305 0.00000 0.00000 78 2PX 0.00488 0.12655 -0.00112 0.00000 0.00000 79 2PY 0.02204 0.00300 0.33979 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.02552 0.00012 81 3S -0.00878 0.99653 -0.00878 0.00000 0.00000 82 3PX -0.00051 -0.60745 0.00535 0.00000 0.00000 83 3PY -0.34819 0.00042 0.04732 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.57478 -0.00268 85 4XX 0.00035 -0.16526 0.00145 0.00000 0.00000 86 4YY -0.00015 -0.07304 0.00065 0.00000 0.00000 87 4ZZ -0.00265 0.13026 -0.00115 0.00000 0.00000 88 4XY 0.09114 0.00054 0.06136 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.51030 0.00238 90 4YZ 0.00000 0.00000 0.00000 0.00087 0.18587 91 11 N 1S 0.02960 0.00029 -0.00051 0.00000 0.00000 92 2S -0.34212 0.17003 -0.30060 0.00000 0.00000 93 2PX -0.14420 0.28730 0.08981 0.00000 0.00000 94 2PY 0.27232 0.09393 0.17905 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.01265 -0.02216 96 3S -0.55332 -0.49067 0.86741 0.00000 0.00000 97 3PX -0.13822 -0.11388 0.28455 0.00000 0.00000 98 3PY -0.11701 0.27961 -0.44625 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.28507 0.49912 100 4XX -0.03665 0.00725 -0.10631 0.00000 0.00000 101 4YY 0.04893 0.11008 -0.10112 0.00000 0.00000 102 4ZZ -0.16699 -0.06413 0.11338 0.00000 0.00000 103 4XY 0.00771 0.00400 0.05524 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.01323 0.30139 105 4YZ 0.00000 0.00000 0.00000 0.29988 -0.33767 106 12 N 1S -0.03007 0.00030 0.00051 0.00000 0.00000 107 2S 0.34754 0.17531 0.29755 0.00000 0.00000 108 2PX 0.14709 0.28567 -0.09487 0.00000 0.00000 109 2PY 0.27630 -0.09075 0.18068 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.01286 0.02204 111 3S 0.56210 -0.50587 -0.85864 0.00000 0.00000 112 3PX 0.13085 -0.11887 -0.28249 0.00000 0.00000 113 3PY -0.11334 -0.28743 -0.44126 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.28971 -0.49644 115 4XX 0.03507 0.00913 0.10616 0.00000 0.00000 116 4YY -0.04754 0.11184 0.09917 0.00000 0.00000 117 4ZZ 0.16964 -0.06612 -0.11223 0.00000 0.00000 118 4XY 0.00639 -0.00303 0.05531 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.01042 -0.30150 120 4YZ 0.00000 0.00000 0.00000 -0.30302 -0.33485 81 82 83 84 85 (A")--V (E')--V (E')--V (A')--V (E")--V Eigenvalues -- 1.91397 1.93277 1.93277 1.98904 2.14871 1 1 H 1S 0.00000 0.38607 -0.00355 -0.28813 0.00000 2 2S 0.00000 -0.97639 0.00898 0.93515 0.00000 3 3PX 0.00000 -0.10576 0.00097 0.10966 0.00000 4 3PY 0.00000 -0.00132 -0.14287 0.00000 0.00000 5 3PZ 0.21254 0.00000 0.00000 0.00000 0.00012 6 2 H 1S 0.00000 0.29139 -0.51562 -0.44707 0.00000 7 2S 0.00000 0.17387 -0.30767 -0.20916 0.00000 8 3PX 0.00000 0.09798 0.10683 0.04643 0.00000 9 3PY 0.00000 0.10747 -0.02840 -0.08043 0.00000 10 3PZ -0.28551 0.00000 0.00000 0.00000 -0.01240 11 3 H 1S 0.00000 -0.19611 -0.33257 -0.28813 0.00000 12 2S 0.00000 0.49597 0.84109 0.93515 0.00000 13 3PX 0.00000 -0.13344 0.01730 -0.05483 0.00000 14 3PY 0.00000 0.01501 -0.11519 -0.09496 0.00000 15 3PZ 0.21254 0.00000 0.00000 0.00000 0.10683 16 4 H 1S 0.00000 -0.59223 0.00545 -0.44707 0.00000 17 2S 0.00000 -0.35339 0.00326 -0.20916 0.00000 18 3PX 0.00000 -0.08960 0.00083 -0.09287 0.00000 19 3PY 0.00000 0.00147 0.15918 0.00000 0.00000 20 3PZ -0.28551 0.00000 0.00000 0.00000 0.00001 21 5 H 1S 0.00000 -0.18996 0.33612 -0.28813 0.00000 22 2S 0.00000 0.48042 -0.85007 0.93515 0.00000 23 3PX 0.00000 -0.13374 -0.01484 -0.05483 0.00000 24 3PY 0.00000 -0.01713 -0.11489 0.09496 0.00000 25 3PZ 0.21254 0.00000 0.00000 0.00000 -0.10695 26 6 H 1S 0.00000 0.30084 0.51016 -0.44707 0.00000 27 2S 0.00000 0.17951 0.30441 -0.20916 0.00000 28 3PX 0.00000 0.09599 -0.10862 0.04643 0.00000 29 3PY 0.00000 -0.10798 -0.02641 0.08043 0.00000 30 3PZ -0.28551 0.00000 0.00000 0.00000 0.01239 31 7 B 1S 0.00000 0.01285 -0.02275 0.02989 0.00000 32 2S 0.00000 0.02362 -0.04181 0.88988 0.00000 33 2PX 0.00000 0.25698 0.11217 -0.15640 0.00000 34 2PY 0.00000 0.11567 0.12262 0.27089 0.00000 35 2PZ -0.17262 0.00000 0.00000 0.00000 0.18182 36 3S 0.00000 0.04407 -0.07794 0.11290 0.00000 37 3PX 0.00000 -0.32111 0.51217 -0.60453 0.00000 38 3PY 0.00000 0.50078 -0.91842 1.04707 0.00000 39 3PZ -0.32632 0.00000 0.00000 0.00000 0.03860 40 4XX 0.00000 -0.36208 0.27045 -0.23125 0.00000 41 4YY 0.00000 0.26419 -0.09723 0.16059 0.00000 42 4ZZ 0.00000 0.10551 -0.18671 -0.08896 0.00000 43 4XY 0.00000 -0.20336 0.60668 -0.39184 0.00000 44 4XZ 0.16113 0.00000 0.00000 0.00000 0.17012 45 4YZ -0.27909 0.00000 0.00000 0.00000 0.24590 46 8 B 1S 0.00000 -0.02613 0.00024 0.02989 0.00000 47 2S 0.00000 -0.04802 0.00045 0.88988 0.00000 48 2PX 0.00000 0.05755 -0.00053 0.31279 0.00000 49 2PY 0.00000 0.00297 0.32204 0.00000 0.00000 50 2PZ -0.17262 0.00000 0.00000 0.00000 -0.00021 51 3S 0.00000 -0.08954 0.00080 0.11290 0.00000 52 3PX 0.00000 -1.20771 0.01110 1.20905 0.00000 53 3PY 0.00000 -0.00029 -0.03181 0.00000 0.00000 54 3PZ -0.32632 0.00000 0.00000 0.00000 -0.00005 55 4XX 0.00000 -0.52872 0.00487 0.35651 0.00000 56 4YY 0.00000 0.72768 -0.00671 -0.42717 0.00000 57 4ZZ 0.00000 -0.21445 0.00198 -0.08896 0.00000 58 4XY 0.00000 0.00224 0.24288 0.00000 0.00000 59 4XZ -0.32227 0.00000 0.00000 0.00000 -0.00015 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.54150 61 9 B 1S 0.00000 0.01327 0.02250 0.02989 0.00000 62 2S 0.00000 0.02440 0.04136 0.88988 0.00000 63 2PX 0.00000 0.25486 -0.11689 -0.15640 0.00000 64 2PY 0.00000 -0.11339 0.12473 -0.27089 0.00000 65 2PZ -0.17262 0.00000 0.00000 0.00000 -0.18161 66 3S 0.00000 0.04547 0.07714 0.11290 0.00000 67 3PX 0.00000 -0.33047 -0.50619 -0.60453 0.00000 68 3PY 0.00000 -0.51758 -0.90906 -1.04707 0.00000 69 3PZ -0.32632 0.00000 0.00000 0.00000 -0.03856 70 4XX 0.00000 -0.36700 -0.26373 -0.23125 0.00000 71 4YY 0.00000 0.26593 0.09234 0.16059 0.00000 72 4ZZ 0.00000 0.10894 0.18473 -0.08896 0.00000 73 4XY 0.00000 0.21450 0.60283 0.39184 0.00000 74 4XZ 0.16113 0.00000 0.00000 0.00000 -0.17101 75 4YZ 0.27909 0.00000 0.00000 0.00000 0.24625 76 10 N 1S 0.00000 0.00276 -0.00003 0.01373 0.00000 77 2S 0.00000 0.27277 -0.00251 0.46627 0.00000 78 2PX 0.00000 -0.21811 0.00201 -0.16809 0.00000 79 2PY 0.00000 0.00328 0.35601 0.00000 0.00000 80 2PZ -0.07368 0.00000 0.00000 0.00000 0.00005 81 3S 0.00000 -0.60970 0.00560 -1.46727 0.00000 82 3PX 0.00000 1.54791 -0.01425 1.50345 0.00000 83 3PY 0.00000 0.00120 0.12948 0.00000 0.00000 84 3PZ 0.55937 0.00000 0.00000 0.00000 0.00012 85 4XX 0.00000 0.20264 -0.00187 0.15506 0.00000 86 4YY 0.00000 -0.03574 0.00033 -0.11646 0.00000 87 4ZZ 0.00000 -0.14300 0.00132 0.01029 0.00000 88 4XY 0.00000 -0.00028 -0.03081 0.00000 0.00000 89 4XZ -0.35213 0.00000 0.00000 0.00000 -0.00012 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.82908 91 11 N 1S 0.00000 -0.00136 0.00241 0.01373 0.00000 92 2S 0.00000 -0.13421 0.23748 0.46627 0.00000 93 2PX 0.00000 0.21477 0.24664 0.08405 0.00000 94 2PY 0.00000 0.24792 -0.07687 -0.14557 0.00000 95 2PZ -0.07368 0.00000 0.00000 0.00000 -0.03884 96 3S 0.00000 0.30000 -0.53082 -1.46727 0.00000 97 3PX 0.00000 0.47843 -0.61866 -0.75173 0.00000 98 3PY 0.00000 -0.60321 1.19895 1.30203 0.00000 99 3PZ 0.55937 0.00000 0.00000 0.00000 -0.10110 100 4XX 0.00000 0.00838 0.03214 -0.04858 0.00000 101 4YY 0.00000 -0.09050 0.11317 0.08718 0.00000 102 4ZZ 0.00000 0.07036 -0.12450 0.01029 0.00000 103 4XY 0.00000 0.04523 -0.11135 -0.13576 0.00000 104 4XZ 0.17606 0.00000 0.00000 0.00000 0.30590 105 4YZ -0.30495 0.00000 0.00000 0.00000 0.29780 106 12 N 1S 0.00000 -0.00140 -0.00238 0.01373 0.00000 107 2S 0.00000 -0.13856 -0.23497 0.46627 0.00000 108 2PX 0.00000 0.21019 -0.25056 0.08405 0.00000 109 2PY 0.00000 -0.24929 -0.07229 0.14557 0.00000 110 2PZ -0.07368 0.00000 0.00000 0.00000 0.03880 111 3S 0.00000 0.30970 0.52522 -1.46727 0.00000 112 3PX 0.00000 0.48974 0.60974 -0.75172 0.00000 113 3PY 0.00000 0.62519 1.18765 -1.30203 0.00000 114 3PZ 0.55937 0.00000 0.00000 0.00000 0.10098 115 4XX 0.00000 0.00779 -0.03229 -0.04858 0.00000 116 4YY 0.00000 -0.09257 -0.11149 0.08718 0.00000 117 4ZZ 0.00000 0.07264 0.12318 0.01029 0.00000 118 4XY 0.00000 -0.04728 -0.11050 0.13576 0.00000 119 4XZ 0.17606 0.00000 0.00000 0.00000 -0.30721 120 4YZ 0.30495 0.00000 0.00000 0.00000 0.29841 86 87 88 89 90 (E")--V (A')--V (A")--V (E')--V (E')--V Eigenvalues -- 2.14871 2.29922 2.32516 2.33070 2.33070 1 1 H 1S 0.00000 0.00000 0.00000 -0.15802 0.00274 2 2S 0.00000 0.00000 0.00000 0.34202 -0.00594 3 3PX 0.00000 0.00000 0.00000 0.19210 -0.00333 4 3PY 0.00000 0.06985 0.00000 -0.00191 -0.11019 5 3PZ -0.12343 0.00000 0.51128 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 0.27828 0.46325 7 2S 0.00000 0.00000 0.00000 -0.16564 -0.27573 8 3PX 0.00000 0.42245 0.00000 -0.34734 0.05555 9 3PY 0.00000 0.24390 0.00000 -0.04446 0.29189 10 3PZ 0.00714 0.00000 0.31453 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.07664 -0.13822 12 2S 0.00000 0.00000 0.00000 -0.16587 0.29916 13 3PX 0.00000 0.06049 0.00000 0.13005 -0.03774 14 3PY 0.00000 -0.03493 0.00000 0.03249 -0.17224 15 3PZ 0.06182 0.00000 0.51128 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 -0.54032 0.00938 17 2S 0.00000 0.00000 0.00000 0.32161 -0.00558 18 3PX 0.00000 0.00000 0.00000 -0.26245 0.00455 19 3PY 0.00000 -0.48781 0.00000 0.00654 0.37678 20 3PZ -0.01431 0.00000 0.31453 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.08139 0.13548 22 2S 0.00000 0.00000 0.00000 -0.17615 -0.29323 23 3PX 0.00000 -0.06049 0.00000 0.13128 0.03320 24 3PY 0.00000 -0.03493 0.00000 -0.03845 -0.17101 25 3PZ 0.06161 0.00000 0.51128 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.26204 -0.47262 27 2S 0.00000 0.00000 0.00000 -0.15597 0.28131 28 3PX 0.00000 -0.42245 0.00000 -0.34906 -0.04346 29 3PY 0.00000 0.24390 0.00000 0.05456 0.29018 30 3PZ 0.00717 0.00000 0.31453 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.02146 0.03573 32 2S 0.00000 0.00000 0.00000 -0.16493 -0.27456 33 2PX 0.00000 0.66255 0.00000 0.06871 0.07421 34 2PY 0.00000 0.38252 0.00000 -0.07805 -0.15313 35 2PZ -0.10473 0.00000 -0.03434 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.45051 -0.74995 37 3PX 0.00000 0.75648 0.00000 -0.21647 0.45844 38 3PY 0.00000 0.43676 0.00000 -0.45976 -0.29262 39 3PZ -0.02224 0.00000 0.00209 0.00000 0.00000 40 4XX 0.00000 -0.19222 0.00000 0.12487 0.07303 41 4YY 0.00000 0.19222 0.00000 -0.07003 0.01826 42 4ZZ 0.00000 0.00000 0.00000 0.16914 0.28156 43 4XY 0.00000 0.12815 0.00000 0.03618 0.15012 44 4XZ 0.44319 0.00000 -0.13301 0.00000 0.00000 45 4YZ 0.17081 0.00000 0.23038 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.04168 0.00072 47 2S 0.00000 0.00000 0.00000 0.32025 -0.00556 48 2PX 0.00000 0.00000 0.00000 0.19795 -0.00344 49 2PY 0.00000 -0.76505 0.00000 -0.00041 -0.02389 50 2PZ 0.20983 0.00000 -0.03434 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.87473 -0.01518 52 3PX 0.00000 0.00000 0.00000 0.56294 -0.00977 53 3PY 0.00000 -0.87351 0.00000 0.00845 0.48679 54 3PZ 0.04455 0.00000 0.00209 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.09405 -0.00163 56 4YY 0.00000 0.00000 0.00000 -0.20053 0.00348 57 4ZZ 0.00000 0.00000 0.00000 -0.32841 0.00570 58 4XY 0.00000 -0.25630 0.00000 0.00161 0.09257 59 4XZ 0.14760 0.00000 0.26602 0.00000 0.00000 60 4YZ 0.00055 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.02021 -0.03646 62 2S 0.00000 0.00000 0.00000 -0.15531 0.28012 63 2PX 0.00000 -0.66255 0.00000 0.06609 -0.07654 64 2PY 0.00000 0.38252 0.00000 0.07269 -0.15575 65 2PZ -0.10510 0.00000 -0.03434 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.42422 0.76513 67 3PX 0.00000 -0.75648 0.00000 -0.23225 -0.45065 68 3PY 0.00000 0.43675 0.00000 0.44933 -0.30840 69 3PZ -0.02231 0.00000 0.00209 0.00000 0.00000 70 4XX 0.00000 0.19222 0.00000 0.12227 -0.07732 71 4YY 0.00000 -0.19222 0.00000 -0.07063 -0.01582 72 4ZZ 0.00000 0.00000 0.00000 0.15927 -0.28726 73 4XY 0.00000 0.12815 0.00000 -0.03095 0.15128 74 4XZ 0.44285 0.00000 -0.13301 0.00000 0.00000 75 4YZ -0.17031 0.00000 -0.23038 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 -0.02596 0.00045 77 2S 0.00000 0.00000 0.00000 -0.55396 0.00961 78 2PX 0.00000 0.00000 0.00000 -0.06644 0.00115 79 2PY 0.00000 -0.00978 0.00000 0.00016 0.00923 80 2PZ -0.04482 0.00000 -0.03621 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 1.59298 -0.02765 82 3PX 0.00000 0.00000 0.00000 -0.14876 0.00258 83 3PY 0.00000 1.61220 0.00000 -0.00567 -0.32686 84 3PZ -0.11667 0.00000 -0.11269 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.58052 -0.01007 86 4YY 0.00000 0.00000 0.00000 -0.26596 0.00461 87 4ZZ 0.00000 0.00000 0.00000 -0.40020 0.00695 88 4XY 0.00000 -0.34403 0.00000 0.00014 0.00831 89 4XZ 0.12112 0.00000 -0.09013 0.00000 0.00000 90 4YZ 0.00083 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.01337 0.02226 92 2S 0.00000 0.00000 0.00000 0.28531 0.47494 93 2PX 0.00000 0.00847 0.00000 -0.02396 -0.02436 94 2PY 0.00000 0.00489 0.00000 0.02568 0.05171 95 2PZ 0.02237 0.00000 -0.03621 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.82044 -1.36574 97 3PX 0.00000 -1.39621 0.00000 0.20438 -0.20955 98 3PY 0.00000 -0.80610 0.00000 0.20647 0.02628 99 3PZ 0.05823 0.00000 -0.11269 0.00000 0.00000 100 4XX 0.00000 -0.25802 0.00000 0.03333 0.04338 101 4YY 0.00000 0.25802 0.00000 -0.19534 -0.31306 102 4ZZ 0.00000 0.00000 0.00000 0.20611 0.34311 103 4XY 0.00000 0.17201 0.00000 0.21442 0.36501 104 4XZ 0.65240 0.00000 0.04507 0.00000 0.00000 105 4YZ 0.30686 0.00000 -0.07806 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.01259 -0.02271 107 2S 0.00000 0.00000 0.00000 0.26865 -0.48455 108 2PX 0.00000 -0.00847 0.00000 -0.02310 0.02518 109 2PY 0.00000 0.00489 0.00000 -0.02387 0.05257 110 2PZ 0.02245 0.00000 -0.03621 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.77254 1.39339 112 3PX 0.00000 1.39621 0.00000 0.21152 0.20234 113 3PY 0.00000 -0.80610 0.00000 -0.20543 0.03343 114 3PZ 0.05844 0.00000 -0.11269 0.00000 0.00000 115 4XX 0.00000 0.25802 0.00000 0.03181 -0.04451 116 4YY 0.00000 -0.25802 0.00000 -0.18436 0.31965 117 4ZZ 0.00000 0.00000 0.00000 0.19408 -0.35005 118 4XY 0.00000 0.17201 0.00000 -0.20162 0.37222 119 4XZ 0.65178 0.00000 0.04507 0.00000 0.00000 120 4YZ -0.30626 0.00000 0.07806 0.00000 0.00000 91 92 93 94 95 (E")--V (E")--V (A')--V (E')--V (E')--V Eigenvalues -- 2.34731 2.34731 2.35657 2.37693 2.37693 1 1 H 1S 0.00000 0.00000 0.10178 -0.00228 -0.00078 2 2S 0.00000 0.00000 -0.09660 -0.37515 -0.12830 3 3PX 0.00000 0.00000 -0.20082 -0.08672 -0.02966 4 3PY 0.00000 0.00000 0.00000 0.01128 -0.03299 5 3PZ -0.00336 0.77697 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 -0.28138 -0.15128 0.13206 7 2S 0.00000 0.00000 0.09311 0.26437 -0.23079 8 3PX 0.00000 0.00000 0.10522 -0.28545 -0.35006 9 3PY 0.00000 0.00000 -0.18225 -0.19121 -0.17906 10 3PZ -0.27261 0.15582 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.10178 0.00047 0.00237 12 2S 0.00000 0.00000 -0.09660 0.07647 0.38904 13 3PX 0.00000 0.00000 0.10041 -0.03847 -0.03914 14 3PY 0.00000 0.00000 0.17391 0.00180 -0.08124 15 3PZ -0.67119 -0.39140 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 -0.28138 0.19001 0.06498 17 2S 0.00000 0.00000 0.09311 -0.33205 -0.11356 18 3PX 0.00000 0.00000 -0.21044 0.02872 0.00982 19 3PY 0.00000 0.00000 0.00000 0.16867 -0.49323 20 3PZ 0.00136 -0.31399 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.10178 0.00182 -0.00159 22 2S 0.00000 0.00000 -0.09660 0.29868 -0.26074 23 3PX 0.00000 0.00000 0.10041 -0.05438 0.00739 24 3PY 0.00000 0.00000 -0.17391 0.04832 -0.06533 25 3PZ 0.67456 -0.38557 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 -0.28138 -0.03873 -0.19704 27 2S 0.00000 0.00000 0.09311 0.06768 0.34434 28 3PX 0.00000 0.00000 0.10522 -0.44003 0.10196 29 3PY 0.00000 0.00000 0.18225 0.26081 -0.02448 30 3PZ 0.27125 0.15817 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.02465 -0.01991 0.01738 32 2S 0.00000 0.00000 -0.43927 -0.64093 0.55952 33 2PX 0.00000 0.00000 0.18485 0.60268 0.52094 34 2PY 0.00000 0.00000 -0.32017 0.15411 0.46999 35 2PZ -0.03686 0.02107 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.57435 -0.88516 0.77275 37 3PX 0.00000 0.00000 0.06362 0.44660 0.70114 38 3PY 0.00000 0.00000 -0.11019 0.47474 0.21547 39 3PZ -0.05053 0.02888 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.05918 -0.37389 -0.16552 41 4YY 0.00000 0.00000 -0.06723 0.28528 0.24287 42 4ZZ 0.00000 0.00000 0.37570 0.10800 -0.09428 43 4XY 0.00000 0.00000 0.00805 -0.00928 0.33605 44 4XZ -0.17424 0.11589 0.00000 0.00000 0.00000 45 4YZ 0.31801 -0.17236 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.02465 0.02500 0.00855 47 2S 0.00000 0.00000 -0.43927 0.80502 0.27530 48 2PX 0.00000 0.00000 -0.36970 0.21086 0.07211 49 2PY 0.00000 0.00000 0.00000 -0.29472 0.86182 50 2PZ 0.00018 -0.04246 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.57435 1.11180 0.38020 52 3PX 0.00000 0.00000 -0.12724 -0.23592 -0.08069 53 3PY 0.00000 0.00000 0.00000 -0.30709 0.89799 54 3PZ 0.00025 -0.05820 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.07126 -0.16008 -0.05474 56 4YY 0.00000 0.00000 -0.05515 0.27138 0.09280 57 4ZZ 0.00000 0.00000 0.37570 -0.13565 -0.04639 58 4XY 0.00000 0.00000 0.00000 -0.15988 0.46751 59 4XZ -0.00181 0.41756 0.00000 0.00000 0.00000 60 4YZ 0.01634 0.00007 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.02465 -0.00510 -0.02593 62 2S 0.00000 0.00000 -0.43927 -0.16410 -0.83482 63 2PX 0.00000 0.00000 0.18485 0.79547 -0.04280 64 2PY 0.00000 0.00000 0.32017 -0.40963 0.27721 65 2PZ 0.03668 0.02139 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.57435 -0.22664 -1.15295 67 3PX 0.00000 0.00000 0.06362 0.78242 -0.28085 68 3PY 0.00000 0.00000 0.11019 -0.50725 -0.12036 69 3PZ 0.05028 0.02932 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.05918 -0.39695 -0.09809 71 4YY 0.00000 0.00000 -0.06723 0.37426 -0.01732 72 4ZZ 0.00000 0.00000 0.37570 0.02765 0.14067 73 4XY 0.00000 0.00000 -0.00805 -0.19844 0.27136 74 4XZ 0.17323 0.11740 0.00000 0.00000 0.00000 75 4YZ 0.31650 0.17510 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 -0.05542 0.03822 0.01307 77 2S 0.00000 0.00000 -0.22116 0.30360 0.10383 78 2PX 0.00000 0.00000 -0.18411 0.03525 0.01205 79 2PY 0.00000 0.00000 0.00000 -0.01419 0.04149 80 2PZ -0.00017 0.04017 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 1.26982 -1.46339 -0.50045 82 3PX 0.00000 0.00000 -0.16162 0.45124 0.15432 83 3PY 0.00000 0.00000 0.00000 -0.65965 1.92894 84 3PZ -0.00033 0.07513 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.23056 -0.16592 -0.05674 86 4YY 0.00000 0.00000 0.06617 -0.21897 -0.07488 87 4ZZ 0.00000 0.00000 -0.57903 0.42868 0.14660 88 4XY 0.00000 0.00000 0.00000 0.17847 -0.52187 89 4XZ -0.00052 0.11904 0.00000 0.00000 0.00000 90 4YZ 0.11701 0.00051 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 -0.05542 -0.03043 0.02656 92 2S 0.00000 0.00000 -0.22116 -0.24172 0.21101 93 2PX 0.00000 0.00000 0.09205 0.03901 0.01636 94 2PY 0.00000 0.00000 -0.15944 -0.00988 0.03773 95 2PZ 0.03488 -0.01994 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 1.26982 1.16510 -1.01711 97 3PX 0.00000 0.00000 0.08081 1.34070 1.17318 98 3PY 0.00000 0.00000 -0.13996 0.35921 1.03948 99 3PZ 0.06523 -0.03728 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.10726 0.43582 0.16864 101 4YY 0.00000 0.00000 0.18946 -0.12938 -0.43616 102 4ZZ 0.00000 0.00000 -0.57903 -0.34130 0.29795 103 4XY 0.00000 0.00000 -0.08219 -0.16024 -0.22618 104 4XZ -0.00138 0.11752 0.00000 0.00000 0.00000 105 4YZ 0.11853 -0.00036 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 -0.05542 -0.00779 -0.03964 107 2S 0.00000 0.00000 -0.22116 -0.06188 -0.31484 108 2PX 0.00000 0.00000 0.09205 0.04086 0.01095 109 2PY 0.00000 0.00000 0.15944 -0.01529 0.03589 110 2PZ -0.03470 -0.02024 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 1.26982 0.29829 1.51756 112 3PX 0.00000 0.00000 0.08081 1.77833 -0.10655 113 3PY 0.00000 0.00000 0.13997 -0.92051 0.60185 114 3PZ -0.06490 -0.03785 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.10726 0.44782 0.13354 116 4YY 0.00000 0.00000 0.18946 -0.36937 0.26560 117 4ZZ 0.00000 0.00000 -0.57903 -0.08738 -0.44455 118 4XY 0.00000 0.00000 0.08219 0.26519 -0.08070 119 4XZ 0.00037 0.11752 0.00000 0.00000 0.00000 120 4YZ 0.11853 0.00139 0.00000 0.00000 0.00000 96 97 98 99 100 (A')--V (A")--V (E')--V (E')--V (E")--V Eigenvalues -- 2.44112 2.47244 2.49616 2.49616 2.59835 1 1 H 1S 0.00000 0.00000 -0.07692 0.01038 0.00000 2 2S 0.00000 0.00000 0.35530 -0.04793 0.00000 3 3PX 0.00000 0.00000 0.07443 -0.01004 0.00000 4 3PY 0.52420 0.00000 -0.07595 -0.56286 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.26526 6 2 H 1S 0.00000 0.00000 -0.12053 0.29366 0.00000 7 2S 0.00000 0.00000 -0.06548 0.15954 0.00000 8 3PX -0.20876 0.00000 0.05540 0.03070 0.00000 9 3PY -0.12053 0.00000 0.03844 0.00200 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 -0.40223 11 3 H 1S 0.00000 0.00000 0.04745 0.06142 0.00000 12 2S 0.00000 0.00000 -0.21916 -0.28373 0.00000 13 3PX 0.45397 0.00000 -0.36630 0.33040 0.00000 14 3PY -0.26210 0.00000 0.26450 -0.12213 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12543 16 4 H 1S 0.00000 0.00000 0.31458 -0.04245 0.00000 17 2S 0.00000 0.00000 0.17091 -0.02306 0.00000 18 3PX 0.00000 0.00000 -0.01459 0.00197 0.00000 19 3PY 0.24106 0.00000 0.00971 0.07199 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.76302 21 5 H 1S 0.00000 0.00000 0.02947 -0.07180 0.00000 22 2S 0.00000 0.00000 -0.13614 0.33167 0.00000 23 3PX -0.45397 0.00000 -0.44077 -0.22150 0.00000 24 3PY -0.26210 0.00000 -0.28741 -0.04766 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13983 26 6 H 1S 0.00000 0.00000 -0.19405 -0.25121 0.00000 27 2S 0.00000 0.00000 -0.10542 -0.13648 0.00000 28 3PX 0.20876 0.00000 0.04529 -0.04428 0.00000 29 3PY -0.12053 0.00000 -0.03654 0.01211 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.36079 31 7 B 1S 0.00000 0.00000 -0.00587 0.01430 0.00000 32 2S 0.00000 0.00000 -0.31853 0.77608 0.00000 33 2PX 0.26946 0.00000 -0.17135 -0.39795 0.00000 34 2PY 0.15557 0.00000 -0.36470 0.41776 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02036 36 3S 0.00000 0.00000 -0.63708 1.55216 0.00000 37 3PX 0.65370 0.00000 0.72980 -0.24631 0.00000 38 3PY 0.37742 0.00000 -0.02147 0.93662 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03142 40 4XX 0.07700 0.00000 0.26296 0.36293 0.00000 41 4YY -0.07700 0.00000 -0.41159 -0.00081 0.00000 42 4ZZ 0.00000 0.00000 0.11253 -0.27415 0.00000 43 4XY -0.05134 0.00000 -0.26554 -0.02211 0.00000 44 4XZ 0.00000 0.45320 0.00000 0.00000 0.07042 45 4YZ 0.00000 0.26165 0.00000 0.00000 -0.11675 46 8 B 1S 0.00000 0.00000 0.01532 -0.00207 0.00000 47 2S 0.00000 0.00000 0.83137 -0.11218 0.00000 48 2PX 0.00000 0.00000 0.60072 -0.08106 0.00000 49 2PY -0.31114 0.00000 -0.04781 -0.35431 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03862 51 3S 0.00000 0.00000 1.66275 -0.22435 0.00000 52 3PX 0.00000 0.00000 1.00087 -0.13504 0.00000 53 3PY -0.75483 0.00000 0.08981 0.66555 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05961 55 4XX 0.00000 0.00000 0.11431 -0.01542 0.00000 56 4YY 0.00000 0.00000 0.27361 -0.03692 0.00000 57 4ZZ 0.00000 0.00000 -0.29369 0.03963 0.00000 58 4XY 0.10267 0.00000 -0.06794 -0.50354 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.25859 60 4YZ 0.00000 -0.52330 0.00000 0.00000 -0.00010 61 9 B 1S 0.00000 0.00000 -0.00945 -0.01223 0.00000 62 2S 0.00000 0.00000 -0.51284 -0.66389 0.00000 63 2PX -0.26946 0.00000 -0.05975 0.42913 0.00000 64 2PY 0.15557 0.00000 0.46238 0.30616 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01826 66 3S 0.00000 0.00000 -1.02567 -1.32781 0.00000 67 3PX -0.65370 0.00000 0.76897 0.04408 0.00000 68 3PY 0.37741 0.00000 0.26893 0.89745 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.02818 70 4XX -0.07700 0.00000 0.15737 -0.41965 0.00000 71 4YY 0.07700 0.00000 -0.39666 0.10987 0.00000 72 4ZZ 0.00000 0.00000 0.18116 0.23453 0.00000 73 4XY -0.05134 0.00000 0.25018 -0.09170 0.00000 74 4XZ 0.00000 -0.45319 0.00000 0.00000 0.06348 75 4YZ 0.00000 0.26165 0.00000 0.00000 0.10454 76 10 N 1S 0.00000 0.00000 -0.05350 0.00722 0.00000 77 2S 0.00000 0.00000 -0.06746 0.00910 0.00000 78 2PX 0.00000 0.00000 -0.03757 0.00507 0.00000 79 2PY -0.14862 0.00000 -0.00801 -0.05934 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 81 3S 0.00000 0.00000 1.05397 -0.14220 0.00000 82 3PX 0.00000 0.00000 -1.39913 0.18879 0.00000 83 3PY 0.83512 0.00000 0.16507 1.22337 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16074 85 4XX 0.00000 0.00000 -0.07581 0.01023 0.00000 86 4YY 0.00000 0.00000 0.44332 -0.05982 0.00000 87 4ZZ 0.00000 0.00000 -0.47095 0.06355 0.00000 88 4XY -0.28004 0.00000 -0.06700 -0.49652 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.62603 90 4YZ 0.00000 0.63513 0.00000 0.00000 -0.00330 91 11 N 1S 0.00000 0.00000 0.02050 -0.04994 0.00000 92 2S 0.00000 0.00000 0.02585 -0.06298 0.00000 93 2PX 0.12871 0.00000 -0.05517 -0.00216 0.00000 94 2PY 0.07431 0.00000 -0.01523 -0.04174 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01470 96 3S 0.00000 0.00000 -0.40383 0.98386 0.00000 97 3PX -0.72323 0.00000 0.72097 1.05897 0.00000 98 3PY -0.41756 0.00000 1.03525 -0.89673 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08474 100 4XX -0.21003 0.00000 0.22749 0.43536 0.00000 101 4YY 0.21003 0.00000 -0.36830 -0.09230 0.00000 102 4ZZ 0.00000 0.00000 0.18044 -0.43963 0.00000 103 4XY 0.14002 0.00000 -0.33120 0.14719 0.00000 104 4XZ 0.00000 -0.55004 0.00000 0.00000 -0.08740 105 4YZ 0.00000 -0.31756 0.00000 0.00000 0.33060 106 12 N 1S 0.00000 0.00000 0.03300 0.04272 0.00000 107 2S 0.00000 0.00000 0.04161 0.05388 0.00000 108 2PX -0.12871 0.00000 -0.05263 0.01670 0.00000 109 2PY 0.07431 0.00000 0.00362 -0.04429 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01319 111 3S 0.00000 0.00000 -0.65013 -0.84166 0.00000 112 3PX 0.72323 0.00000 0.41452 -1.21218 0.00000 113 3PY -0.41756 0.00000 -1.23590 -0.59028 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.07601 115 4XX 0.21003 0.00000 0.10397 -0.48009 0.00000 116 4YY -0.21003 0.00000 -0.33067 0.18661 0.00000 117 4ZZ 0.00000 0.00000 0.29051 0.37608 0.00000 118 4XY 0.14002 0.00000 0.35837 0.05414 0.00000 119 4XZ 0.00000 0.55004 0.00000 0.00000 -0.06754 120 4YZ 0.00000 -0.31756 0.00000 0.00000 -0.30281 101 102 103 104 105 (E")--V (E')--V (E')--V (A")--V (E')--V Eigenvalues -- 2.59835 2.71119 2.71119 2.73525 2.90052 1 1 H 1S 0.00000 -0.00198 0.00049 0.00000 0.00787 2 2S 0.00000 0.10564 -0.02590 0.00000 0.00538 3 3PX 0.00000 -0.10438 0.02558 0.00000 0.06264 4 3PY 0.00000 -0.11527 -0.47025 0.00000 0.28002 5 3PZ -0.00832 0.00000 0.00000 0.24887 0.00000 6 2 H 1S 0.00000 0.02168 0.02263 0.00000 0.01693 7 2S 0.00000 0.01680 0.01753 0.00000 0.05671 8 3PX 0.00000 -0.03298 0.15791 0.00000 0.40309 9 3PY 0.00000 -0.16476 -0.06093 0.00000 0.04420 10 3PZ -0.64883 0.00000 0.00000 -0.47901 0.00000 11 3 H 1S 0.00000 0.00057 -0.00196 0.00000 -0.03379 12 2S 0.00000 -0.03039 0.10444 0.00000 -0.02309 13 3PX 0.00000 0.38759 0.16877 0.00000 0.06118 14 3PY 0.00000 -0.25845 0.02171 0.00000 0.27529 15 3PZ 0.23388 0.00000 0.00000 0.24887 0.00000 16 4 H 1S 0.00000 -0.03044 0.00746 0.00000 0.00514 17 2S 0.00000 -0.02358 0.00578 0.00000 0.01721 18 3PX 0.00000 0.17717 -0.04343 0.00000 -0.04956 19 3PY 0.00000 0.03658 0.14923 0.00000 0.53204 20 3PZ -0.02393 0.00000 0.00000 -0.47901 0.00000 21 5 H 1S 0.00000 0.00141 0.00147 0.00000 0.02592 22 2S 0.00000 -0.07525 -0.07854 0.00000 0.01771 23 3PX 0.00000 0.26560 -0.32888 0.00000 0.06601 24 3PY 0.00000 0.23919 -0.10027 0.00000 0.27639 25 3PZ -0.22556 0.00000 0.00000 0.24887 0.00000 26 6 H 1S 0.00000 0.00876 -0.03010 0.00000 -0.02207 27 2S 0.00000 0.00678 -0.02331 0.00000 -0.07392 28 3PX 0.00000 -0.10227 -0.12476 0.00000 -0.24572 29 3PY 0.00000 0.11791 -0.13021 0.00000 -0.10389 30 3PZ 0.67276 0.00000 0.00000 -0.47901 0.00000 31 7 B 1S 0.00000 0.02012 0.02100 0.00000 0.09137 32 2S 0.00000 -0.50634 -0.52852 0.00000 -0.61159 33 2PX 0.00000 -0.27114 0.45430 0.00000 0.04091 34 2PY 0.00000 -0.38096 0.02805 0.00000 0.39063 35 2PZ -0.03284 0.00000 0.00000 0.04609 0.00000 36 3S 0.00000 -0.88019 -0.91872 0.00000 -0.53083 37 3PX 0.00000 0.12339 0.36515 0.00000 0.09735 38 3PY 0.00000 -0.48639 -0.37122 0.00000 -0.32207 39 3PZ 0.05068 0.00000 0.00000 -0.05858 0.00000 40 4XX 0.00000 -0.25968 -0.09219 0.00000 0.07088 41 4YY 0.00000 0.10684 -0.06734 0.00000 0.64218 42 4ZZ 0.00000 0.26268 0.27418 0.00000 0.38870 43 4XY 0.00000 -0.12826 -0.25311 0.00000 0.13754 44 4XZ 0.10854 0.00000 0.00000 -0.14396 0.00000 45 4YZ -0.19124 0.00000 0.00000 0.24935 0.00000 46 8 B 1S 0.00000 -0.02824 0.00692 0.00000 0.02774 47 2S 0.00000 0.71088 -0.17425 0.00000 -0.18565 48 2PX 0.00000 0.27285 -0.06688 0.00000 0.09648 49 2PY 0.00000 0.14022 0.57205 0.00000 0.33074 50 2PZ -0.00121 0.00000 0.00000 0.04609 0.00000 51 3S 0.00000 1.23573 -0.30291 0.00000 -0.16114 52 3PX 0.00000 0.67799 -0.16619 0.00000 -0.09944 53 3PY 0.00000 0.04495 0.18338 0.00000 -0.10997 54 3PZ 0.00187 0.00000 0.00000 -0.05858 0.00000 55 4XX 0.00000 -0.15641 0.03834 0.00000 0.12027 56 4YY 0.00000 0.37098 -0.09094 0.00000 0.09618 57 4ZZ 0.00000 -0.36878 0.09040 0.00000 0.11799 58 4XY 0.00000 -0.03928 -0.16023 0.00000 0.50801 59 4XZ -0.00811 0.00000 0.00000 0.28793 0.00000 60 4YZ -0.00307 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00813 -0.02792 0.00000 -0.11911 62 2S 0.00000 -0.20454 0.70276 0.00000 0.79723 63 2PX 0.00000 -0.45050 -0.27741 0.00000 0.12056 64 2PY 0.00000 0.35075 -0.15131 0.00000 0.40881 65 2PZ 0.03405 0.00000 0.00000 0.04609 0.00000 66 3S 0.00000 -0.35554 1.22163 0.00000 0.69197 67 3PX 0.00000 -0.05947 -0.38082 0.00000 -0.18472 68 3PY 0.00000 0.25958 -0.55407 0.00000 -0.38645 69 3PZ -0.05255 0.00000 0.00000 -0.05858 0.00000 70 4XX 0.00000 -0.18761 0.20183 0.00000 -0.32371 71 4YY 0.00000 0.12587 0.01030 0.00000 -0.60581 72 4ZZ 0.00000 0.10611 -0.36458 0.00000 -0.50670 73 4XY 0.00000 -0.00333 -0.28374 0.00000 0.02508 74 4XZ -0.11274 0.00000 0.00000 -0.14396 0.00000 75 4YZ -0.19818 0.00000 0.00000 -0.24935 0.00000 76 10 N 1S 0.00000 -0.05313 0.01302 0.00000 0.00696 77 2S 0.00000 -0.57603 0.14120 0.00000 -0.04207 78 2PX 0.00000 0.15883 -0.03893 0.00000 -0.00831 79 2PY 0.00000 -0.04516 -0.18423 0.00000 0.19232 80 2PZ 0.00087 0.00000 0.00000 -0.01516 0.00000 81 3S 0.00000 2.16107 -0.52972 0.00000 -0.11511 82 3PX 0.00000 -0.63020 0.15447 0.00000 0.04984 83 3PY 0.00000 -0.12706 -0.51837 0.00000 -0.11977 84 3PZ 0.00504 0.00000 0.00000 0.08824 0.00000 85 4XX 0.00000 -0.20909 0.05125 0.00000 0.00106 86 4YY 0.00000 0.69313 -0.16990 0.00000 -0.01771 87 4ZZ 0.00000 -0.52956 0.12981 0.00000 0.03017 88 4XY 0.00000 0.03893 0.15881 0.00000 -0.76913 89 4XZ 0.01963 0.00000 0.00000 0.49895 0.00000 90 4YZ -0.10538 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.03785 0.03950 0.00000 0.02293 92 2S 0.00000 0.41029 0.42826 0.00000 -0.13860 93 2PX 0.00000 0.17518 -0.05460 0.00000 0.12988 94 2PY 0.00000 -0.02949 -0.16787 0.00000 0.04339 95 2PZ 0.02371 0.00000 0.00000 -0.01516 0.00000 96 3S 0.00000 -1.53929 -1.60668 0.00000 -0.37920 97 3PX 0.00000 0.10932 -0.55402 0.00000 -0.15446 98 3PY 0.00000 0.58144 0.22115 0.00000 0.10041 99 3PZ 0.13669 0.00000 0.00000 0.08824 0.00000 100 4XX 0.00000 -0.24449 -0.43246 0.00000 0.35956 101 4YY 0.00000 -0.10028 0.07260 0.00000 -0.41442 102 4ZZ 0.00000 0.37720 0.39371 0.00000 0.09940 103 4XY 0.00000 -0.38035 -0.27883 0.00000 -0.29921 104 4XZ -0.31428 0.00000 0.00000 -0.24948 0.00000 105 4YZ 0.43324 0.00000 0.00000 0.43211 0.00000 106 12 N 1S 0.00000 0.01529 -0.05253 0.00000 -0.02989 107 2S 0.00000 0.16573 -0.56945 0.00000 0.18068 108 2PX 0.00000 0.18058 -0.03260 0.00000 -0.06819 109 2PY 0.00000 -0.05149 -0.16248 0.00000 -0.00182 110 2PZ -0.02459 0.00000 0.00000 -0.01516 0.00000 111 3S 0.00000 -0.62178 2.13641 0.00000 0.49431 112 3PX 0.00000 0.35313 0.44067 0.00000 0.13837 113 3PY 0.00000 -0.41326 0.46497 0.00000 0.16724 114 3PZ -0.14173 0.00000 0.00000 0.08824 0.00000 115 4XX 0.00000 -0.01678 0.49651 0.00000 -0.11850 116 4YY 0.00000 -0.12249 -0.01800 0.00000 0.19000 117 4ZZ 0.00000 0.15237 -0.52352 0.00000 -0.12957 118 4XY 0.00000 0.20830 -0.42311 0.00000 -0.15657 119 4XZ 0.31914 0.00000 0.00000 -0.24948 0.00000 120 4YZ 0.45311 0.00000 0.00000 -0.43211 0.00000 106 107 108 109 110 (E')--V (A')--V (A')--V (E')--V (E')--V Eigenvalues -- 2.90052 2.90129 3.11327 3.14820 3.14820 1 1 H 1S -0.03447 0.03579 0.00000 0.00002 0.45667 2 2S -0.02356 0.20154 0.00000 0.00002 0.49957 3 3PX -0.27445 0.32287 0.00000 0.00004 0.90382 4 3PY 0.06391 0.00000 0.28843 -0.02006 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.01571 -0.08280 0.00000 -0.37006 0.21368 7 2S 0.05262 -0.24086 0.00000 -0.39222 0.22647 8 3PX -0.27070 -0.12706 0.32305 -0.33373 0.07869 9 3PY -0.33121 0.22007 0.18651 0.46402 -0.33375 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.01042 0.03579 0.00000 -0.39550 -0.22832 12 2S 0.00712 0.20154 0.00000 -0.43265 -0.24976 13 3PX -0.27918 -0.16144 0.24979 0.40006 0.21089 14 3PY 0.06537 -0.27962 -0.14422 0.67287 0.40002 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.02251 -0.08280 0.00000 -0.00002 -0.42732 17 2S -0.07542 -0.24086 0.00000 -0.00002 -0.45291 18 3PX 0.21714 0.25411 0.00000 0.00003 0.65672 19 3PY 0.12143 0.00000 -0.37303 -0.11400 0.00001 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.02405 0.03579 0.00000 0.39548 -0.22835 22 2S 0.01644 0.20154 0.00000 0.43263 -0.24980 23 3PX -0.27808 -0.16144 -0.24979 -0.40004 0.21092 24 3PY 0.06055 0.27962 -0.14421 0.67283 -0.40008 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00681 -0.08280 0.00000 0.37008 0.21364 27 2S 0.02280 -0.24086 0.00000 0.39224 0.22644 28 3PX -0.41879 -0.12706 -0.32305 0.33374 0.07866 29 3PY 0.31759 -0.22007 0.18652 0.46405 0.33371 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.08478 0.05981 0.00000 0.00294 -0.00170 32 2S -0.56747 -1.01607 0.00000 -0.22859 0.13199 33 2PX -0.36282 0.02834 -0.32058 -0.16189 0.13880 34 2PY 0.13106 -0.04908 -0.18509 0.32572 -0.16191 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.49254 -0.64848 0.00000 -0.23367 0.13493 37 3PX 0.22359 0.08486 -0.06543 -0.09966 0.08883 38 3PY -0.22189 -0.14699 -0.03778 0.20390 -0.09967 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.59889 -0.12894 0.48518 -0.01586 -0.01850 41 4YY 0.06274 0.12744 -0.48518 -0.41409 0.26675 42 4ZZ 0.36066 0.51242 0.00000 0.12159 -0.07021 43 4XY -0.22779 -0.25638 -0.32345 0.43016 -0.22994 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.12152 0.05981 0.00000 0.00000 0.00340 47 2S 0.81338 -1.01607 0.00000 -0.00001 -0.26396 48 2PX -0.42271 -0.05668 0.00000 0.00002 0.41920 49 2PY 0.07549 0.00000 0.37017 0.04532 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.70599 -0.64848 0.00000 -0.00002 -0.26982 52 3PX 0.43569 -0.16973 0.00000 0.00001 0.26144 53 3PY -0.02510 0.00000 0.07555 0.03129 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.52693 0.25563 0.00000 -0.00003 -0.73574 56 4YY -0.42141 -0.25713 0.00000 0.00001 0.23926 57 4ZZ -0.51696 0.51242 0.00000 0.00001 0.14041 58 4XY 0.11595 0.00000 0.64690 0.03193 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.03674 0.05981 0.00000 -0.00294 -0.00170 62 2S -0.24591 -1.01607 0.00000 0.22861 0.13197 63 2PX -0.34464 0.02834 0.32058 0.16190 0.13878 64 2PY 0.05141 0.04908 -0.18509 0.32573 0.16188 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.21344 -0.64848 0.00000 0.23368 0.13490 67 3PX 0.15921 0.08486 0.06543 0.09966 0.08882 68 3PY 0.06018 0.14699 -0.03778 0.20390 0.09965 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.50883 -0.12894 -0.48518 0.01586 -0.01850 71 4YY -0.22211 0.12744 0.48518 0.41411 0.26672 72 4ZZ 0.15630 0.51242 0.00000 -0.12160 -0.07020 73 4XY 0.26491 0.25638 -0.32345 0.43018 0.22990 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 10 N 1S -0.03050 -0.07300 0.00000 0.00000 -0.04294 77 2S 0.18434 -0.07012 0.00000 0.00002 0.33345 78 2PX 0.03640 0.05419 0.00000 0.00001 0.31942 79 2PY 0.04390 0.00000 -0.29603 0.07811 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.50432 1.55976 0.00000 0.00001 0.30900 82 3PX -0.21836 -0.14430 0.00000 0.00003 0.54067 83 3PY -0.02734 0.00000 -0.15061 -0.03784 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00464 -0.24280 0.00000 0.00001 0.21482 86 4YY 0.07759 0.47160 0.00000 -0.00001 -0.21956 87 4ZZ -0.13219 -0.47106 0.00000 -0.00001 -0.16473 88 4XY -0.17555 0.00000 0.70058 0.15055 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.02128 -0.07300 0.00000 -0.03719 0.02147 92 2S -0.12861 -0.07012 0.00000 0.28876 -0.16674 93 2PX -0.11254 -0.02710 0.25637 -0.10448 0.13844 94 2PY -0.09429 0.04693 0.14801 0.25909 -0.10450 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.35185 1.55976 0.00000 0.26759 -0.15451 97 3PX 0.00182 0.07215 0.13043 -0.25050 0.10680 98 3PY 0.17696 -0.12497 0.07530 0.39603 -0.25052 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.47352 0.29300 0.52543 -0.15256 -0.04230 101 4YY 0.42263 -0.06420 -0.52543 0.14845 0.04467 102 4ZZ 0.09223 -0.47106 0.00000 -0.14265 0.08237 103 4XY 0.26047 0.35720 -0.35029 -0.15044 0.17379 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00922 -0.07300 0.00000 0.03719 0.02147 107 2S -0.05573 -0.07012 0.00000 -0.28878 -0.16671 108 2PX -0.15774 -0.02710 -0.25637 0.10449 0.13844 109 2PY 0.10378 -0.04693 0.14802 0.25909 0.10447 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.15247 1.55976 0.00000 -0.26761 -0.15449 112 3PX 0.06866 0.07215 -0.13043 0.25051 0.10677 113 3PY -0.11587 0.12497 0.07531 0.39605 0.25048 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.58264 0.29300 -0.52543 0.15255 -0.04231 116 4YY 0.56058 -0.06420 0.52543 -0.14845 0.04468 117 4ZZ 0.03997 -0.47106 0.00000 0.14266 0.08236 118 4XY -0.36450 -0.35720 -0.35029 -0.15046 -0.17378 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A')--V (E')--V (E')--V (A')--V (E')--V Eigenvalues -- 3.15237 3.44217 3.44217 3.56572 3.62912 1 1 H 1S -0.27677 0.00075 -0.24475 0.08302 -0.21750 2 2S -0.15470 0.00105 -0.34497 0.46147 -0.00632 3 3PX -0.53148 0.00129 -0.42305 0.15755 -0.22492 4 3PY 0.00000 -0.03898 -0.00012 0.00000 -0.02690 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.36252 0.69312 0.40300 -0.34148 -0.09854 7 2S -0.40260 0.38517 0.22395 -0.12139 -0.07660 8 3PX -0.28035 0.22764 0.42686 -0.13227 -0.22530 9 3PY 0.48559 -0.68982 -0.23105 0.22911 0.02370 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.27677 -0.21233 0.12173 0.08302 0.37971 12 2S -0.15470 -0.29928 0.17157 0.46147 0.01103 13 3PX 0.26574 0.20030 -0.07592 -0.07878 -0.19871 14 3PY 0.46028 0.30815 -0.19912 -0.13645 -0.33869 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.36252 0.00245 -0.80176 -0.34148 -0.13212 17 2S -0.40260 0.00136 -0.44554 -0.12139 -0.10270 18 3PX 0.56071 -0.00251 0.82269 0.26455 0.17855 19 3PY 0.00000 -0.29398 -0.00090 0.00000 -0.16630 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.27677 0.21159 0.12302 0.08302 -0.16222 22 2S -0.15470 0.29822 0.17340 0.46147 -0.00471 23 3PX 0.26574 -0.19983 -0.07714 -0.07878 0.05820 24 3PY -0.46028 0.30693 0.20100 0.13645 -0.16010 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.36252 -0.69556 0.39876 -0.34148 0.23066 27 2S -0.40260 -0.38653 0.22159 -0.12139 0.17930 28 3PX -0.28036 -0.23024 0.42546 -0.13227 0.14117 29 3PY -0.48559 -0.69122 0.22683 -0.22911 0.27844 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.01556 0.13171 0.07658 0.22259 0.15152 32 2S 0.26881 -0.94822 -0.55132 -1.46779 -1.17371 33 2PX 0.11443 -0.24232 0.14170 -0.19002 -0.00050 34 2PY -0.19820 0.13612 0.24230 0.32913 -0.01624 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.16645 0.06222 0.03618 -0.10774 0.27642 37 3PX -0.02316 -0.04480 -0.27214 -0.29184 -0.02411 38 3PY 0.04011 0.32455 0.04662 0.50549 0.10444 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.07777 0.73417 0.23748 1.30737 0.79213 41 4YY 0.24694 0.14636 0.27448 0.87582 0.72935 42 4ZZ -0.12357 0.56231 0.32694 0.81112 0.56066 43 4XY -0.32471 0.36836 0.34043 0.43155 -0.08708 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.01556 0.00046 -0.15236 0.22259 0.20315 47 2S 0.26881 -0.00335 1.09685 -1.46779 -1.57368 48 2PX -0.22886 0.00084 -0.27651 0.38005 -0.01852 49 2PY 0.00000 -0.28209 -0.00086 0.00000 -0.00776 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.16645 0.00022 -0.07197 -0.10774 0.37062 52 3PX 0.04632 0.00107 -0.35103 0.58369 0.13744 53 3PY 0.00000 0.24566 0.00075 0.00000 0.02844 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.40930 0.00006 -0.01971 0.66004 1.08650 56 4YY -0.24012 0.00305 -0.99883 1.52315 0.95346 57 4ZZ -0.12357 0.00198 -0.65044 0.81112 0.75172 58 4XY 0.00000 -0.21829 -0.00067 0.00000 -0.06800 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.01556 -0.13218 0.07578 0.22259 -0.35467 62 2S 0.26881 0.95157 -0.54553 -1.46779 2.74738 63 2PX 0.11443 0.24144 0.14318 -0.19002 -0.01686 64 2PY 0.19820 0.13760 -0.24146 -0.32913 -0.02761 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.16645 -0.06244 0.03579 -0.10774 -0.64703 67 3PX -0.02316 0.04646 -0.27186 -0.29184 0.12248 68 3PY -0.04012 0.32483 -0.04464 -0.50549 0.20634 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.07777 -0.73560 0.23299 1.30737 -1.71745 71 4YY 0.24694 -0.14803 0.27358 0.87582 -1.84399 72 4ZZ -0.12357 -0.56429 0.32350 0.81112 -1.31239 73 4XY 0.32471 0.37043 -0.33818 -0.43155 -0.11267 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 10 N 1S -0.06397 0.00020 -0.06566 -0.01435 -0.07279 77 2S 0.34739 -0.00058 0.19013 0.22095 0.08831 78 2PX 0.26086 -0.00144 0.47024 0.23122 0.07303 79 2PY 0.00000 0.07811 0.00024 0.00000 0.12035 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.40873 -0.00190 0.62392 -0.65333 0.79849 82 3PX 0.46306 -0.00242 0.79129 0.64818 -0.13978 83 3PY 0.00000 0.34093 0.00104 0.00000 0.58159 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.09440 -0.00204 0.66695 0.37284 0.01198 86 4YY -0.19341 0.00223 -0.73170 -0.79805 -0.15506 87 4ZZ -0.25957 0.00103 -0.33853 -0.02545 -0.31882 88 4XY 0.00000 0.29170 0.00089 0.00000 -0.08164 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.06397 0.05676 0.03300 -0.01435 -0.05429 92 2S 0.34739 -0.16436 -0.09557 0.22095 0.06587 93 2PX -0.13043 0.23726 0.05970 -0.11561 0.08763 94 2PY 0.22591 -0.33243 -0.23846 0.20024 0.11349 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.40873 -0.53938 -0.31361 -0.65333 0.59554 97 3PX -0.23153 0.49044 -0.05637 -0.32409 0.60718 98 3PY 0.40102 -0.50674 -0.49182 0.56134 0.23017 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.12145 0.22030 0.38116 -0.50533 -0.01703 101 4YY 0.02245 -0.16433 -0.34861 0.08011 -0.08969 102 4ZZ -0.25957 0.29266 0.17016 -0.02545 -0.23779 103 4XY -0.14391 0.67788 0.22542 -0.58544 -0.10728 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.06397 -0.05696 0.03266 -0.01435 0.12708 107 2S 0.34739 0.16494 -0.09456 0.22095 -0.15418 108 2PX -0.13043 -0.23762 0.05825 -0.11561 0.07438 109 2PY -0.22591 -0.33388 0.23643 -0.20024 0.10428 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.40873 0.54129 -0.31031 -0.65333 -1.39404 112 3PX -0.23153 -0.49009 -0.05937 -0.32409 -0.07064 113 3PY -0.40102 -0.50974 0.48871 -0.56134 -0.24101 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.12146 -0.22263 0.37981 -0.50533 0.20405 116 4YY 0.02245 0.16646 -0.34760 0.08011 0.04574 117 4ZZ -0.25957 -0.29369 0.16837 -0.02545 0.55662 118 4XY 0.14390 0.67924 -0.22128 0.58544 -0.14165 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (E')--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 3.62912 4.02027 4.16618 4.16618 4.31300 1 1 H 1S -0.31288 0.43369 -0.00037 0.02584 -0.10156 2 2S -0.00909 -0.17191 -0.00593 0.41421 -0.14971 3 3PX -0.32356 0.45363 -0.00108 0.07536 -0.14890 4 3PY 0.01870 0.00000 0.13689 0.00196 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.20945 -0.20240 0.44741 -0.24984 0.59192 7 2S 0.16282 -0.15139 0.02837 -0.01584 -0.05672 8 3PX 0.06686 -0.12648 0.25833 -0.11115 0.27265 9 3PY -0.28825 0.21906 -0.41489 0.25080 -0.47225 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.03192 0.43369 -0.02219 -0.01324 -0.10156 12 2S -0.00093 -0.17191 -0.35575 -0.21224 -0.14971 13 3PX -0.01177 -0.22681 -0.02838 0.12113 0.07445 14 3PY 0.04491 -0.39285 0.09113 -0.02535 0.12895 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.19006 -0.20240 -0.00734 0.51238 0.59192 17 2S -0.14775 -0.15139 -0.00047 0.03249 -0.05672 18 3PX 0.25686 0.25295 0.00801 -0.55942 -0.54530 19 3PY 0.11560 0.00000 0.03338 0.00048 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.34480 0.43369 0.02256 -0.01260 -0.10156 22 2S 0.01002 -0.17191 0.36168 -0.20197 -0.14971 23 3PX -0.19036 -0.22681 0.02490 0.12189 0.07445 24 3PY 0.30182 0.39285 0.09036 0.02794 -0.12895 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.01939 -0.20240 -0.44007 -0.26255 0.59192 27 2S -0.01507 -0.15139 -0.02790 -0.01665 -0.05672 28 3PX -0.18788 -0.12648 -0.25504 -0.11850 0.27265 29 3PY 0.07822 -0.21906 -0.40754 -0.26258 0.47225 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.32206 -0.19176 -0.05790 0.03233 0.02317 32 2S 2.49476 1.28637 0.41988 -0.23447 -0.59778 33 2PX -0.01817 -0.05739 0.09576 0.08036 -0.04713 34 2PY 0.02342 0.09941 -0.03429 0.09642 0.08163 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.58754 -0.57832 0.78853 -0.44033 -0.54295 37 3PX 0.12171 0.28573 -0.69853 -0.26973 0.19184 38 3PY -0.18132 -0.49489 0.56127 -0.69436 -0.33227 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -1.53781 -0.68590 -0.55929 0.03643 0.47267 41 4YY -1.69615 -1.18994 -0.25741 0.41964 0.53105 42 4ZZ -1.19171 -0.63584 -0.23705 0.13238 0.14158 43 4XY 0.08783 0.50404 0.01129 0.17762 -0.05838 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.29225 -0.19176 0.00095 -0.06631 0.02317 47 2S -2.26384 1.28637 -0.00688 0.48087 -0.59778 48 2PX -0.02665 0.11479 0.00127 -0.08885 0.09425 49 2PY 0.00539 0.00000 0.13492 0.00193 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.53315 -0.57832 -0.01293 0.90305 -0.54295 52 3PX 0.19771 -0.57145 -0.01369 0.95666 -0.38368 53 3PY -0.01977 0.00000 -0.66512 -0.00952 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 1.56301 -1.44196 0.00560 -0.39093 0.56024 56 4YY 1.37161 -0.43388 0.00779 -0.54439 0.44348 57 4ZZ 1.08141 -0.63584 0.00389 -0.27148 0.14158 58 4XY 0.04727 0.00000 0.32114 0.00460 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.02981 -0.19176 0.05695 0.03398 0.02317 62 2S -0.23092 1.28637 -0.41300 -0.24639 -0.59778 63 2PX -0.00680 -0.05739 -0.09802 0.07759 -0.04713 64 2PY 0.00706 -0.09941 -0.03152 -0.09736 -0.08163 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.05439 -0.57832 -0.77560 -0.46272 -0.54295 67 3PX 0.01981 0.28573 0.70597 -0.24963 0.19184 68 3PY -0.03473 0.49489 0.54116 0.71014 0.33227 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.20668 -0.68590 0.55802 0.05242 0.47267 71 4YY 0.09266 -1.18994 0.24529 0.42683 0.53105 72 4ZZ 0.11031 -0.63584 0.23317 0.13911 0.14158 73 4XY 0.05102 -0.50404 0.01638 -0.17723 0.05838 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 10 N 1S -0.10472 -0.16791 0.00592 -0.41378 -0.23297 77 2S 0.12704 0.10053 -0.00704 0.49185 0.45176 78 2PX 0.10506 0.10649 0.00138 -0.09623 -0.18476 79 2PY -0.08366 0.00000 0.03203 0.00046 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 1.14868 2.07736 -0.04975 3.47454 1.60278 82 3PX -0.20109 -0.50649 0.00901 -0.62953 -0.35271 83 3PY -0.40428 0.00000 -0.27477 -0.00393 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.01723 0.00612 0.02501 -1.74649 -1.40055 86 4YY -0.22306 -0.67208 0.01903 -1.32916 -0.73978 87 4ZZ -0.45865 -0.59845 0.01765 -1.23271 -0.54759 88 4XY 0.05675 0.00000 0.00717 0.00010 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.11540 -0.16791 -0.36131 0.20176 -0.23297 92 2S -0.14000 0.10053 0.42948 -0.23983 0.45176 93 2PX 0.11193 -0.05324 0.05554 0.00076 0.09238 94 2PY -0.06907 0.09222 -0.06496 0.05462 -0.16001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.26586 2.07736 3.03391 -1.69419 1.60278 97 3PX 0.15033 0.25324 0.15882 -0.36126 0.17636 98 3PY 0.34268 -0.43863 -0.54304 0.14587 -0.30546 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.21136 -0.50253 -1.25433 0.69428 -0.90497 101 4YY 0.01546 -0.16343 -1.43129 0.80541 -1.23536 102 4ZZ 0.50544 -0.59845 -1.07639 0.60107 -0.54759 103 4XY 0.11124 -0.33910 0.18395 -0.09862 0.33039 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.01068 -0.16791 0.35538 0.21202 -0.23297 107 2S 0.01296 0.10053 -0.42243 -0.25202 0.45176 108 2PX 0.12113 -0.05324 -0.05554 -0.00083 0.09238 109 2PY -0.08231 -0.09222 -0.06337 -0.05646 0.16001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.11717 2.07736 -2.98416 -1.78035 1.60278 112 3PX 0.62151 0.25324 -0.14841 -0.36566 0.17636 113 3PY -0.33514 0.43863 -0.53864 -0.16136 0.30546 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.05769 -0.50253 1.23393 0.72991 -0.90497 116 4YY -0.07868 -0.16343 1.40764 0.84606 -1.23536 117 4ZZ -0.04678 -0.59845 1.05874 0.63164 -0.54759 118 4XY 0.06180 0.33910 0.18105 0.10384 -0.33039 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21118 2 2S 0.22740 0.26855 3 3PX 0.00851 0.00812 0.00039 4 3PY 0.00000 0.00000 0.00000 0.00002 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 2 H 1S -0.01649 -0.02799 0.00028 -0.00041 0.00000 7 2S -0.00714 -0.01418 0.00016 -0.00055 0.00000 8 3PX 0.00050 0.00223 -0.00003 -0.00003 0.00000 9 3PY 0.00061 0.00219 -0.00008 -0.00006 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 11 3 H 1S -0.00565 -0.01762 0.00022 0.00024 0.00000 12 2S -0.01762 -0.04102 0.00014 0.00057 0.00000 13 3PX -0.00032 -0.00057 -0.00001 -0.00001 0.00000 14 3PY -0.00007 0.00016 -0.00001 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00258 0.01147 0.00014 0.00000 0.00000 17 2S 0.00325 0.01219 0.00005 0.00000 0.00000 18 3PX 0.00025 0.00047 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 5 H 1S -0.00565 -0.01762 0.00022 -0.00024 0.00000 22 2S -0.01762 -0.04102 0.00014 -0.00057 0.00000 23 3PX -0.00032 -0.00057 -0.00001 0.00001 0.00000 24 3PY 0.00007 -0.00016 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.01649 -0.02799 0.00028 0.00041 0.00000 27 2S -0.00714 -0.01418 0.00016 0.00055 0.00000 28 3PX 0.00050 0.00223 -0.00003 0.00003 0.00000 29 3PY -0.00061 -0.00219 0.00008 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.00667 -0.00989 0.00001 -0.00015 0.00000 32 2S 0.01332 0.02983 -0.00027 0.00010 0.00000 33 2PX -0.02669 -0.07249 0.00057 0.00015 0.00000 34 2PY -0.00246 -0.00019 -0.00049 0.00028 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02015 0.02593 0.00048 0.00008 0.00000 37 3PX -0.01038 -0.01537 -0.00021 -0.00003 0.00000 38 3PY -0.00832 -0.01600 -0.00008 -0.00025 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00034 0.00290 -0.00009 -0.00005 0.00000 41 4YY -0.00130 -0.00466 0.00002 0.00000 0.00000 42 4ZZ -0.00027 -0.00147 0.00004 0.00000 0.00000 43 4XY 0.00236 0.00366 0.00006 0.00012 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 46 8 B 1S -0.07013 -0.04157 -0.00377 0.00000 0.00000 47 2S 0.10331 0.06312 0.00632 0.00000 0.00000 48 2PX -0.22260 -0.26552 -0.00786 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00243 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 51 3S 0.08994 0.07573 0.00440 0.00000 0.00000 52 3PX -0.04865 -0.03602 -0.00271 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00035 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 55 4XX 0.01526 0.02091 0.00039 0.00000 0.00000 56 4YY -0.01182 -0.01852 -0.00018 0.00000 0.00000 57 4ZZ -0.00229 0.00059 -0.00024 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00030 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.00667 -0.00989 0.00001 0.00015 0.00000 62 2S 0.01332 0.02983 -0.00027 -0.00010 0.00000 63 2PX -0.02669 -0.07249 0.00057 -0.00015 0.00000 64 2PY 0.00246 0.00019 0.00049 0.00028 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02015 0.02593 0.00048 -0.00008 0.00000 67 3PX -0.01038 -0.01537 -0.00021 0.00003 0.00000 68 3PY 0.00832 0.01600 0.00008 -0.00025 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00034 0.00290 -0.00009 0.00005 0.00000 71 4YY -0.00130 -0.00466 0.00002 0.00000 0.00000 72 4ZZ -0.00027 -0.00147 0.00004 0.00000 0.00000 73 4XY -0.00236 -0.00366 -0.00006 0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 10 N 1S 0.00004 0.00098 0.00010 0.00000 0.00000 77 2S 0.00001 -0.00326 -0.00013 0.00000 0.00000 78 2PX 0.00068 0.01056 0.00043 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.00078 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 81 3S 0.00588 0.01241 -0.00023 0.00000 0.00000 82 3PX 0.00396 0.00816 0.00034 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.00051 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 85 4XX 0.00071 0.00245 -0.00001 0.00000 0.00000 86 4YY -0.00105 -0.00257 0.00000 0.00000 0.00000 87 4ZZ 0.00030 -0.00014 0.00003 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00876 0.01323 -0.00019 -0.00066 0.00000 92 2S -0.02134 -0.02947 0.00013 0.00136 0.00000 93 2PX 0.03853 0.11386 -0.00172 -0.00070 0.00000 94 2PY 0.01882 0.04871 -0.00001 -0.00188 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03499 -0.04891 -0.00012 0.00131 0.00000 97 3PX 0.02295 0.05772 -0.00055 -0.00024 0.00000 98 3PY 0.00024 0.01522 -0.00045 -0.00080 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX 0.00551 0.00714 0.00015 0.00000 0.00000 101 4YY -0.00301 -0.00474 -0.00006 -0.00006 0.00000 102 4ZZ 0.00040 0.00102 -0.00003 -0.00002 0.00000 103 4XY 0.00410 0.00407 0.00017 0.00005 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 106 12 N 1S 0.00876 0.01323 -0.00019 0.00066 0.00000 107 2S -0.02134 -0.02947 0.00013 -0.00136 0.00000 108 2PX 0.03853 0.11386 -0.00172 0.00070 0.00000 109 2PY -0.01882 -0.04871 0.00001 -0.00188 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03499 -0.04891 -0.00012 -0.00131 0.00000 112 3PX 0.02295 0.05772 -0.00055 0.00024 0.00000 113 3PY -0.00024 -0.01522 0.00045 -0.00080 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX 0.00551 0.00714 0.00015 0.00000 0.00000 116 4YY -0.00301 -0.00474 -0.00006 0.00006 0.00000 117 4ZZ 0.00040 0.00102 -0.00003 0.00002 0.00000 118 4XY -0.00410 -0.00407 -0.00017 0.00005 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.12060 0.07785 8 3PX 0.00623 0.00255 0.00068 9 3PY -0.01079 -0.00442 -0.00021 0.00093 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.01649 -0.00714 -0.00078 -0.00013 0.00000 12 2S -0.02799 -0.01418 -0.00302 -0.00083 0.00000 13 3PX 0.00022 0.00039 -0.00010 0.00001 0.00000 14 3PY -0.00044 -0.00041 -0.00004 0.00001 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 4 H 1S -0.01099 -0.01574 0.00079 0.00039 0.00000 17 2S -0.01574 -0.01597 0.00079 0.00059 0.00000 18 3PX -0.00005 0.00011 0.00005 -0.00001 0.00000 19 3PY 0.00088 0.00098 -0.00010 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 21 5 H 1S 0.00258 0.00325 -0.00013 0.00022 0.00000 22 2S 0.01147 0.01219 -0.00023 0.00040 0.00000 23 3PX -0.00007 -0.00002 -0.00002 -0.00001 0.00000 24 3PY 0.00012 0.00004 -0.00001 -0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 6 H 1S -0.01099 -0.01574 -0.00074 -0.00049 0.00000 27 2S -0.01574 -0.01597 -0.00091 -0.00039 0.00000 28 3PX -0.00074 -0.00091 -0.00005 -0.00005 0.00000 29 3PY 0.00049 0.00039 0.00005 0.00008 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S -0.00222 -0.00216 -0.00010 0.00017 0.00000 32 2S 0.00161 0.00189 0.00007 -0.00012 0.00000 33 2PX -0.00215 -0.00219 -0.00001 0.00016 0.00000 34 2PY 0.00373 0.00379 0.00016 -0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 36 3S 0.00519 0.00413 0.00027 -0.00047 0.00000 37 3PX -0.00517 -0.00472 0.00074 0.00049 0.00000 38 3PY 0.00896 0.00817 0.00049 0.00018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 40 4XX 0.00014 -0.00036 0.00009 0.00000 0.00000 41 4YY 0.00079 0.00115 -0.00010 0.00002 0.00000 42 4ZZ -0.00036 -0.00017 -0.00001 0.00002 0.00000 43 4XY -0.00065 -0.00151 0.00001 -0.00012 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 8 B 1S 0.01391 0.01362 0.00131 0.00080 0.00000 47 2S -0.02703 -0.02178 -0.00344 -0.00240 0.00000 48 2PX -0.01667 -0.02016 -0.00271 -0.00163 0.00000 49 2PY -0.03793 -0.04922 -0.00589 -0.00675 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03793 -0.02009 -0.00238 0.00061 0.00000 52 3PX -0.01460 -0.00951 0.00078 0.00139 0.00000 53 3PY -0.00796 -0.00504 -0.00226 -0.00093 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX -0.00914 -0.00570 0.00025 0.00052 0.00000 56 4YY 0.00921 0.00392 -0.00012 -0.00082 0.00000 57 4ZZ 0.00065 0.00123 0.00017 0.00026 0.00000 58 4XY -0.00766 -0.00905 -0.00034 -0.00065 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 61 9 B 1S 0.01391 0.01362 -0.00135 -0.00073 0.00000 62 2S -0.02703 -0.02178 0.00380 0.00178 0.00000 63 2PX 0.04119 0.05270 -0.00900 -0.00226 0.00000 64 2PY -0.00453 -0.00715 0.00200 -0.00046 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 0.00066 0.00237 0.00000 67 3PX 0.01419 0.00912 -0.00088 -0.00130 0.00000 68 3PY 0.00867 0.00571 0.00235 0.00073 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.00113 -0.00527 0.00098 -0.00024 0.00000 71 4YY 0.00120 0.00349 -0.00078 -0.00002 0.00000 72 4ZZ 0.00065 0.00123 -0.00031 -0.00002 0.00000 73 4XY -0.01300 -0.00933 -0.00031 0.00016 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00085 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 10 N 1S -0.00720 -0.00582 0.00049 -0.00007 0.00000 77 2S 0.01598 0.01273 -0.00115 -0.00001 0.00000 78 2PX -0.01991 -0.02727 0.00149 0.00029 0.00000 79 2PY 0.02143 0.02453 -0.00205 0.00016 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03460 0.02305 0.00014 -0.00036 0.00000 82 3PX -0.01304 -0.01464 0.00045 0.00023 0.00000 83 3PY 0.01689 0.01566 0.00019 0.00032 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00139 -0.00183 0.00018 0.00003 0.00000 86 4YY -0.00071 -0.00003 -0.00011 -0.00001 0.00000 87 4ZZ 0.00016 0.00025 -0.00002 -0.00003 0.00000 88 4XY 0.00071 0.00080 -0.00013 -0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 91 11 N 1S -0.05466 -0.00411 -0.00412 0.00714 0.00000 92 2S 0.11138 0.00501 0.00824 -0.01427 0.00000 93 2PX -0.14590 -0.09606 0.01016 0.01258 0.00000 94 2PY 0.25270 0.16639 0.01258 -0.00436 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 96 3S 0.11441 0.00485 0.00835 -0.01446 0.00000 97 3PX -0.06423 -0.04240 0.00401 0.00522 0.00000 98 3PY 0.11125 0.07344 0.00522 -0.00201 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 100 4XX -0.00317 -0.00127 -0.00002 0.00025 0.00000 101 4YY 0.00448 0.00385 -0.00009 -0.00007 0.00000 102 4ZZ -0.00703 -0.00251 -0.00033 0.00057 0.00000 103 4XY -0.00765 -0.00512 -0.00018 0.00017 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 106 12 N 1S -0.00720 -0.00582 -0.00019 -0.00046 0.00000 107 2S 0.01598 0.01273 0.00059 0.00099 0.00000 108 2PX -0.00861 -0.00761 -0.00027 -0.00103 0.00000 109 2PY 0.02795 0.03588 0.00130 0.00192 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03460 0.02305 0.00024 -0.00030 0.00000 112 3PX -0.00811 -0.00625 0.00053 0.00014 0.00000 113 3PY 0.01973 0.02051 0.00018 0.00023 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00034 0.00011 0.00011 0.00010 0.00000 116 4YY -0.00175 -0.00198 -0.00016 -0.00015 0.00000 117 4ZZ 0.00016 0.00025 0.00004 0.00000 0.00000 118 4XY 0.00001 -0.00050 -0.00003 -0.00008 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 11 12 13 14 15 11 3 H 1S 0.21118 12 2S 0.22740 0.26855 13 3PX -0.00425 -0.00406 0.00012 14 3PY -0.00737 -0.00703 0.00016 0.00030 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 4 H 1S -0.01649 -0.02799 -0.00049 -0.00004 0.00000 17 2S -0.00714 -0.01418 -0.00056 0.00013 0.00000 18 3PX 0.00028 0.00078 0.00000 0.00006 0.00000 19 3PY -0.00074 -0.00303 0.00001 -0.00008 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 5 H 1S -0.00565 -0.01762 0.00010 -0.00031 0.00000 22 2S -0.01762 -0.04102 0.00042 -0.00041 0.00000 23 3PX 0.00010 0.00042 0.00001 0.00000 0.00000 24 3PY 0.00031 0.00041 0.00000 -0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00258 0.01147 -0.00007 -0.00012 0.00000 27 2S 0.00325 0.01219 -0.00002 -0.00004 0.00000 28 3PX -0.00013 -0.00023 -0.00002 0.00001 0.00000 29 3PY -0.00022 -0.00040 0.00001 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 7 B 1S -0.00667 -0.00989 0.00012 -0.00008 0.00000 32 2S 0.01332 0.02983 0.00005 0.00028 0.00000 33 2PX 0.01548 0.03641 0.00020 -0.00028 0.00000 34 2PY 0.02189 0.06269 0.00036 0.00065 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02015 0.02593 -0.00031 -0.00038 0.00000 37 3PX 0.01239 0.02154 -0.00029 -0.00003 0.00000 38 3PY 0.00483 0.00531 0.00002 -0.00017 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX 0.00071 -0.00003 -0.00009 0.00001 0.00000 41 4YY -0.00235 -0.00174 0.00016 0.00003 0.00000 42 4ZZ -0.00027 -0.00147 -0.00002 -0.00004 0.00000 43 4XY 0.00165 0.00561 -0.00002 0.00004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 46 8 B 1S -0.00667 -0.00989 -0.00013 0.00007 0.00000 47 2S 0.01332 0.02983 0.00022 0.00019 0.00000 48 2PX 0.01122 0.03609 0.00050 0.00053 0.00000 49 2PY 0.02435 0.06287 -0.00010 0.00035 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02015 0.02593 -0.00017 -0.00046 0.00000 52 3PX -0.00201 -0.00617 -0.00019 0.00007 0.00000 53 3PY 0.01314 0.02131 0.00002 -0.00026 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX -0.00283 -0.00551 -0.00006 0.00009 0.00000 56 4YY 0.00118 0.00375 0.00006 -0.00001 0.00000 57 4ZZ -0.00027 -0.00147 -0.00002 -0.00004 0.00000 58 4XY -0.00070 0.00195 -0.00003 0.00012 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 61 9 B 1S -0.07013 -0.04157 0.00188 0.00326 0.00000 62 2S 0.10331 0.06312 -0.00316 -0.00547 0.00000 63 2PX 0.11130 0.13276 -0.00014 -0.00445 0.00000 64 2PY 0.19278 0.22995 -0.00445 -0.00528 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 66 3S 0.08994 0.07573 -0.00220 -0.00381 0.00000 67 3PX 0.02433 0.01801 -0.00041 -0.00133 0.00000 68 3PY 0.04213 0.03120 -0.00133 -0.00195 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 70 4XX -0.00505 -0.00867 -0.00018 0.00014 0.00000 71 4YY 0.00849 0.01105 0.00007 -0.00033 0.00000 72 4ZZ -0.00229 0.00059 0.00012 0.00021 0.00000 73 4XY 0.01354 0.01971 -0.00027 -0.00017 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 76 10 N 1S 0.00876 0.01323 -0.00048 0.00049 0.00000 77 2S -0.02134 -0.02947 0.00111 -0.00079 0.00000 78 2PX -0.00296 -0.01474 -0.00153 -0.00010 0.00000 79 2PY -0.04278 -0.12296 0.00060 -0.00207 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03499 -0.04891 0.00120 -0.00055 0.00000 82 3PX -0.01127 -0.01568 -0.00044 0.00039 0.00000 83 3PY -0.01999 -0.05760 0.00018 -0.00092 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX -0.00395 -0.00482 -0.00001 0.00016 0.00000 86 4YY 0.00645 0.00722 -0.00009 -0.00021 0.00000 87 4ZZ 0.00040 0.00102 0.00000 0.00004 0.00000 88 4XY 0.00221 0.00390 -0.00001 -0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 91 11 N 1S 0.00876 0.01323 0.00066 -0.00017 0.00000 92 2S -0.02134 -0.02947 -0.00124 0.00057 0.00000 93 2PX -0.03557 -0.09911 -0.00215 0.00024 0.00000 94 2PY -0.02395 -0.07425 -0.00045 -0.00145 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03499 -0.04891 -0.00108 0.00076 0.00000 97 3PX -0.01168 -0.04204 -0.00104 -0.00017 0.00000 98 3PY -0.01975 -0.04238 0.00004 -0.00031 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX 0.00219 0.00129 -0.00006 -0.00011 0.00000 101 4YY 0.00031 0.00111 0.00006 0.00000 0.00000 102 4ZZ 0.00040 0.00102 0.00004 0.00002 0.00000 103 4XY 0.00631 0.00797 -0.00015 -0.00014 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00004 0.00098 -0.00005 -0.00008 0.00000 107 2S 0.00001 -0.00326 0.00007 0.00012 0.00000 108 2PX -0.00034 -0.00528 -0.00048 0.00053 0.00000 109 2PY -0.00059 -0.00915 0.00053 0.00013 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 111 3S 0.00588 0.01241 0.00011 0.00020 0.00000 112 3PX -0.00198 -0.00408 -0.00030 0.00037 0.00000 113 3PY -0.00343 -0.00707 0.00037 0.00013 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 115 4XX -0.00061 -0.00131 0.00000 0.00000 0.00000 116 4YY 0.00027 0.00120 0.00001 0.00000 0.00000 117 4ZZ 0.00030 -0.00014 -0.00002 -0.00003 0.00000 118 4XY 0.00088 0.00251 0.00000 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 16 17 18 19 20 16 4 H 1S 0.21647 17 2S 0.12060 0.07785 18 3PX -0.01246 -0.00510 0.00105 19 3PY 0.00000 0.00000 0.00000 0.00056 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 21 5 H 1S -0.01649 -0.00714 0.00028 0.00074 0.00000 22 2S -0.02799 -0.01418 0.00078 0.00303 0.00000 23 3PX -0.00049 -0.00056 0.00000 -0.00001 0.00000 24 3PY 0.00004 -0.00013 -0.00006 -0.00008 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 26 6 H 1S -0.01099 -0.01574 -0.00005 -0.00088 0.00000 27 2S -0.01574 -0.01597 0.00011 -0.00098 0.00000 28 3PX 0.00079 0.00079 0.00005 0.00010 0.00000 29 3PY -0.00039 -0.00059 0.00001 -0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S 0.01391 0.01362 0.00004 0.00154 0.00000 32 2S -0.02703 -0.02178 -0.00036 -0.00418 0.00000 33 2PX -0.02452 -0.03255 -0.00248 -0.00576 0.00000 34 2PY -0.03341 -0.04206 -0.00150 -0.00698 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03793 -0.02009 0.00172 -0.00176 0.00000 37 3PX 0.00041 0.00039 -0.00013 -0.00278 0.00000 38 3PY -0.01663 -0.01075 0.00086 -0.00002 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX 0.01037 0.00830 -0.00011 0.00019 0.00000 41 4YY -0.01030 -0.01008 -0.00021 -0.00023 0.00000 42 4ZZ 0.00065 0.00123 0.00014 0.00028 0.00000 43 4XY 0.00534 0.00028 -0.00068 -0.00080 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00044 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 46 8 B 1S -0.00222 -0.00216 0.00020 0.00000 0.00000 47 2S 0.00161 0.00189 -0.00014 0.00000 0.00000 48 2PX 0.00431 0.00438 -0.00029 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00009 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 51 3S 0.00519 0.00413 -0.00054 0.00000 0.00000 52 3PX 0.01034 0.00943 -0.00010 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00102 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 55 4XX 0.00111 0.00190 0.00012 0.00000 0.00000 56 4YY -0.00018 -0.00111 -0.00010 0.00000 0.00000 57 4ZZ -0.00036 -0.00017 0.00002 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00010 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.01391 0.01362 0.00004 -0.00154 0.00000 62 2S -0.02703 -0.02178 -0.00036 0.00418 0.00000 63 2PX -0.02452 -0.03255 -0.00248 0.00576 0.00000 64 2PY 0.03341 0.04206 0.00150 -0.00698 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 0.00172 0.00176 0.00000 67 3PX 0.00041 0.00039 -0.00013 0.00278 0.00000 68 3PY 0.01663 0.01075 -0.00086 -0.00002 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX 0.01037 0.00830 -0.00011 -0.00019 0.00000 71 4YY -0.01030 -0.01008 -0.00021 0.00023 0.00000 72 4ZZ 0.00065 0.00123 0.00014 -0.00028 0.00000 73 4XY -0.00534 -0.00028 0.00068 -0.00080 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00044 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00072 76 10 N 1S -0.05466 -0.00411 0.00824 0.00000 0.00000 77 2S 0.11138 0.00501 -0.01648 0.00000 0.00000 78 2PX 0.29179 0.19213 -0.01163 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.01743 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 81 3S 0.11441 0.00485 -0.01669 0.00000 0.00000 82 3PX 0.12847 0.08480 -0.00503 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00702 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 85 4XX 0.00830 0.00641 -0.00013 0.00000 0.00000 86 4YY -0.00699 -0.00383 0.00034 0.00000 0.00000 87 4ZZ -0.00703 -0.00251 0.00066 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00015 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00720 -0.00582 -0.00030 0.00039 0.00000 92 2S 0.01598 0.01273 0.00057 -0.00100 0.00000 93 2PX 0.02851 0.03488 0.00126 -0.00218 0.00000 94 2PY -0.00652 -0.01135 0.00015 0.00040 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03460 0.02305 -0.00038 -0.00006 0.00000 97 3PX 0.02114 0.02088 0.00017 0.00003 0.00000 98 3PY -0.00285 -0.00485 0.00007 0.00060 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00141 -0.00108 0.00001 0.00007 0.00000 101 4YY -0.00069 -0.00079 -0.00003 0.00000 0.00000 102 4ZZ 0.00016 0.00025 -0.00002 -0.00003 0.00000 103 4XY 0.00070 0.00130 0.00007 -0.00021 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00021 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 106 12 N 1S -0.00720 -0.00582 -0.00030 -0.00039 0.00000 107 2S 0.01598 0.01273 0.00057 0.00100 0.00000 108 2PX 0.02851 0.03488 0.00126 0.00218 0.00000 109 2PY 0.00652 0.01135 -0.00015 0.00040 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03460 0.02305 -0.00038 0.00006 0.00000 112 3PX 0.02114 0.02088 0.00017 -0.00003 0.00000 113 3PY 0.00285 0.00485 -0.00007 0.00060 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00141 -0.00108 0.00001 -0.00007 0.00000 116 4YY -0.00069 -0.00079 -0.00003 0.00000 0.00000 117 4ZZ 0.00016 0.00025 -0.00002 0.00003 0.00000 118 4XY -0.00070 -0.00130 -0.00007 -0.00021 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00021 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 21 22 23 24 25 21 5 H 1S 0.21118 22 2S 0.22740 0.26855 23 3PX -0.00425 -0.00406 0.00012 24 3PY 0.00737 0.00703 -0.00016 0.00030 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 6 H 1S -0.01649 -0.02799 0.00022 0.00044 0.00000 27 2S -0.00714 -0.01418 0.00039 0.00041 0.00000 28 3PX -0.00078 -0.00302 -0.00010 0.00004 0.00000 29 3PY 0.00013 0.00083 -0.00001 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.07013 -0.04157 0.00188 -0.00326 0.00000 32 2S 0.10331 0.06312 -0.00316 0.00547 0.00000 33 2PX 0.11130 0.13276 -0.00014 0.00445 0.00000 34 2PY -0.19278 -0.22995 0.00445 -0.00528 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 36 3S 0.08994 0.07573 -0.00220 0.00381 0.00000 37 3PX 0.02433 0.01801 -0.00041 0.00133 0.00000 38 3PY -0.04213 -0.03120 0.00133 -0.00195 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 40 4XX -0.00505 -0.00867 -0.00018 -0.00014 0.00000 41 4YY 0.00849 0.01105 0.00007 0.00033 0.00000 42 4ZZ -0.00229 0.00059 0.00012 -0.00021 0.00000 43 4XY -0.01354 -0.01971 0.00027 -0.00017 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 46 8 B 1S -0.00667 -0.00989 -0.00013 -0.00007 0.00000 47 2S 0.01332 0.02983 0.00022 -0.00019 0.00000 48 2PX 0.01122 0.03609 0.00050 -0.00053 0.00000 49 2PY -0.02435 -0.06287 0.00010 0.00035 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02015 0.02593 -0.00017 0.00046 0.00000 52 3PX -0.00201 -0.00617 -0.00019 -0.00007 0.00000 53 3PY -0.01314 -0.02131 -0.00002 -0.00026 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX -0.00283 -0.00552 -0.00006 -0.00009 0.00000 56 4YY 0.00118 0.00375 0.00006 0.00001 0.00000 57 4ZZ -0.00027 -0.00147 -0.00002 0.00004 0.00000 58 4XY 0.00070 -0.00195 0.00003 0.00012 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 61 9 B 1S -0.00667 -0.00989 0.00012 0.00008 0.00000 62 2S 0.01332 0.02983 0.00005 -0.00028 0.00000 63 2PX 0.01548 0.03641 0.00020 0.00028 0.00000 64 2PY -0.02189 -0.06269 -0.00036 0.00065 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02015 0.02593 -0.00031 0.00038 0.00000 67 3PX 0.01239 0.02154 -0.00029 0.00003 0.00000 68 3PY -0.00483 -0.00531 -0.00002 -0.00017 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX 0.00071 -0.00003 -0.00009 -0.00001 0.00000 71 4YY -0.00235 -0.00174 0.00016 -0.00003 0.00000 72 4ZZ -0.00027 -0.00147 -0.00002 0.00004 0.00000 73 4XY -0.00165 -0.00561 0.00002 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 76 10 N 1S 0.00876 0.01323 -0.00048 -0.00049 0.00000 77 2S -0.02134 -0.02947 0.00111 0.00079 0.00000 78 2PX -0.00296 -0.01475 -0.00153 0.00010 0.00000 79 2PY 0.04278 0.12296 -0.00060 -0.00207 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03499 -0.04891 0.00120 0.00055 0.00000 82 3PX -0.01127 -0.01568 -0.00044 -0.00039 0.00000 83 3PY 0.01999 0.05760 -0.00018 -0.00092 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX -0.00395 -0.00482 -0.00001 -0.00016 0.00000 86 4YY 0.00645 0.00722 -0.00009 0.00021 0.00000 87 4ZZ 0.00040 0.00102 0.00000 -0.00004 0.00000 88 4XY -0.00221 -0.00390 0.00001 -0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 91 11 N 1S 0.00004 0.00098 -0.00005 0.00008 0.00000 92 2S 0.00001 -0.00326 0.00007 -0.00012 0.00000 93 2PX -0.00034 -0.00528 -0.00048 -0.00053 0.00000 94 2PY 0.00059 0.00915 -0.00053 0.00013 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 96 3S 0.00588 0.01241 0.00011 -0.00020 0.00000 97 3PX -0.00198 -0.00408 -0.00030 -0.00037 0.00000 98 3PY 0.00343 0.00707 -0.00037 0.00013 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 100 4XX -0.00061 -0.00131 0.00000 0.00000 0.00000 101 4YY 0.00027 0.00120 0.00001 0.00000 0.00000 102 4ZZ 0.00030 -0.00014 -0.00002 0.00003 0.00000 103 4XY -0.00088 -0.00251 0.00000 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 12 N 1S 0.00876 0.01323 0.00066 0.00017 0.00000 107 2S -0.02134 -0.02947 -0.00124 -0.00057 0.00000 108 2PX -0.03557 -0.09911 -0.00215 -0.00024 0.00000 109 2PY 0.02395 0.07425 0.00045 -0.00145 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03499 -0.04891 -0.00108 -0.00076 0.00000 112 3PX -0.01168 -0.04204 -0.00104 0.00017 0.00000 113 3PY 0.01975 0.04238 -0.00004 -0.00031 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX 0.00219 0.00129 -0.00006 0.00011 0.00000 116 4YY 0.00031 0.00111 0.00006 0.00000 0.00000 117 4ZZ 0.00040 0.00102 0.00004 -0.00002 0.00000 118 4XY -0.00631 -0.00797 0.00015 -0.00014 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.21647 27 2S 0.12060 0.07785 28 3PX 0.00623 0.00255 0.00068 29 3PY 0.01079 0.00442 0.00021 0.00093 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.01391 0.01362 -0.00135 0.00073 0.00000 32 2S -0.02703 -0.02178 0.00380 -0.00178 0.00000 33 2PX 0.04119 0.05270 -0.00900 0.00226 0.00000 34 2PY 0.00453 0.00715 -0.00200 -0.00046 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03793 -0.02009 0.00066 -0.00237 0.00000 37 3PX 0.01419 0.00912 -0.00088 0.00130 0.00000 38 3PY -0.00867 -0.00571 -0.00235 0.00073 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX -0.00113 -0.00527 0.00098 0.00024 0.00000 41 4YY 0.00120 0.00349 -0.00078 0.00002 0.00000 42 4ZZ 0.00065 0.00123 -0.00031 0.00002 0.00000 43 4XY 0.01300 0.00933 0.00031 0.00016 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00085 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 8 B 1S 0.01391 0.01362 0.00131 -0.00080 0.00000 47 2S -0.02703 -0.02178 -0.00344 0.00240 0.00000 48 2PX -0.01667 -0.02016 -0.00271 0.00163 0.00000 49 2PY 0.03793 0.04922 0.00589 -0.00675 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03793 -0.02009 -0.00238 -0.00061 0.00000 52 3PX -0.01460 -0.00951 0.00078 -0.00139 0.00000 53 3PY 0.00796 0.00504 0.00226 -0.00093 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX -0.00914 -0.00570 0.00025 -0.00052 0.00000 56 4YY 0.00921 0.00392 -0.00012 0.00082 0.00000 57 4ZZ 0.00065 0.00123 0.00017 -0.00026 0.00000 58 4XY 0.00766 0.00905 0.00034 -0.00065 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00075 61 9 B 1S -0.00222 -0.00216 -0.00010 -0.00017 0.00000 62 2S 0.00161 0.00189 0.00007 0.00012 0.00000 63 2PX -0.00215 -0.00219 -0.00001 -0.00016 0.00000 64 2PY -0.00373 -0.00379 -0.00016 -0.00020 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 66 3S 0.00519 0.00413 0.00027 0.00047 0.00000 67 3PX -0.00517 -0.00472 0.00074 -0.00049 0.00000 68 3PY -0.00896 -0.00817 -0.00049 0.00018 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 70 4XX 0.00014 -0.00036 0.00009 0.00000 0.00000 71 4YY 0.00079 0.00115 -0.00010 -0.00002 0.00000 72 4ZZ -0.00036 -0.00017 -0.00001 -0.00002 0.00000 73 4XY 0.00065 0.00151 -0.00001 -0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S -0.00720 -0.00582 0.00049 0.00007 0.00000 77 2S 0.01598 0.01273 -0.00115 0.00001 0.00000 78 2PX -0.01991 -0.02727 0.00149 -0.00029 0.00000 79 2PY -0.02143 -0.02453 0.00205 0.00016 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03460 0.02305 0.00014 0.00036 0.00000 82 3PX -0.01304 -0.01464 0.00045 -0.00023 0.00000 83 3PY -0.01689 -0.01566 -0.00019 0.00032 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00139 -0.00183 0.00018 -0.00003 0.00000 86 4YY -0.00071 -0.00003 -0.00011 0.00001 0.00000 87 4ZZ 0.00016 0.00025 -0.00002 0.00003 0.00000 88 4XY -0.00071 -0.00080 0.00013 -0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 91 11 N 1S -0.00720 -0.00582 -0.00019 0.00046 0.00000 92 2S 0.01598 0.01273 0.00059 -0.00099 0.00000 93 2PX -0.00861 -0.00761 -0.00027 0.00103 0.00000 94 2PY -0.02795 -0.03588 -0.00130 0.00192 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03460 0.02305 0.00024 0.00030 0.00000 97 3PX -0.00811 -0.00625 0.00053 -0.00014 0.00000 98 3PY -0.01973 -0.02051 -0.00018 0.00023 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00034 0.00011 0.00011 -0.00010 0.00000 101 4YY -0.00175 -0.00198 -0.00016 0.00015 0.00000 102 4ZZ 0.00016 0.00025 0.00004 0.00000 0.00000 103 4XY -0.00001 0.00050 0.00003 -0.00008 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 106 12 N 1S -0.05466 -0.00411 -0.00412 -0.00714 0.00000 107 2S 0.11138 0.00501 0.00824 0.01427 0.00000 108 2PX -0.14590 -0.09606 0.01016 -0.01258 0.00000 109 2PY -0.25270 -0.16639 -0.01258 -0.00436 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 111 3S 0.11441 0.00485 0.00835 0.01446 0.00000 112 3PX -0.06423 -0.04240 0.00401 -0.00522 0.00000 113 3PY -0.11125 -0.07344 -0.00522 -0.00201 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 115 4XX -0.00317 -0.00127 -0.00002 -0.00025 0.00000 116 4YY 0.00448 0.00385 -0.00009 0.00007 0.00000 117 4ZZ -0.00703 -0.00251 -0.00033 -0.00057 0.00000 118 4XY 0.00765 0.00512 0.00018 0.00017 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.01024 0.20678 33 2PX -0.00582 0.00079 0.30493 34 2PY 0.01008 -0.00137 -0.00952 0.31592 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 36 3S -0.08816 0.10876 0.02330 -0.04036 0.00000 37 3PX -0.01646 0.02520 0.05498 0.00812 0.00000 38 3PY 0.02851 -0.04364 0.00812 0.04560 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 40 4XX -0.02053 0.00476 -0.02563 -0.00273 0.00000 41 4YY -0.02058 0.00330 0.02369 0.00607 0.00000 42 4ZZ -0.01325 -0.01271 0.00267 -0.00462 0.00000 43 4XY 0.00005 0.00145 0.00508 0.02261 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00408 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00707 46 8 B 1S -0.00307 0.00813 -0.01606 0.00194 0.00000 47 2S 0.00813 -0.01727 0.03573 -0.00377 0.00000 48 2PX 0.00971 -0.02113 0.03350 0.00427 0.00000 49 2PY -0.01294 0.02906 -0.05140 0.00629 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 51 3S 0.00064 0.00243 0.02419 -0.01304 0.00000 52 3PX 0.00283 0.01117 -0.02518 -0.00255 0.00000 53 3PY -0.00256 0.00781 -0.04167 0.00040 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00934 55 4XX -0.00215 0.00607 -0.01345 0.00208 0.00000 56 4YY 0.00238 -0.00479 0.00851 -0.00021 0.00000 57 4ZZ -0.00038 0.00112 -0.00151 -0.00054 0.00000 58 4XY 0.00052 -0.00133 0.00521 -0.00292 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00337 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00874 61 9 B 1S -0.00307 0.00813 0.00635 0.01488 0.00000 62 2S 0.00813 -0.01727 -0.01460 -0.03283 0.00000 63 2PX 0.00635 -0.01460 -0.00731 -0.02784 0.00000 64 2PY -0.01488 0.03283 0.02784 0.04711 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00243 -0.00080 -0.02747 0.00000 67 3PX 0.00080 -0.01235 -0.02514 -0.04169 0.00000 68 3PY -0.00373 -0.00577 -0.00257 0.00036 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00934 70 4XX 0.00164 -0.00308 -0.00188 -0.00691 0.00000 71 4YY -0.00141 0.00435 0.00273 0.01213 0.00000 72 4ZZ -0.00038 0.00112 0.00123 0.00103 0.00000 73 4XY -0.00201 0.00477 0.00446 0.00710 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00588 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00729 76 10 N 1S 0.01774 -0.02448 -0.02820 -0.05602 0.00000 77 2S -0.03362 0.04708 0.06076 0.12059 0.00000 78 2PX 0.04177 -0.07093 -0.05183 -0.13018 0.00000 79 2PY 0.07805 -0.14103 -0.14475 -0.23871 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 81 3S -0.04313 0.04675 0.04502 0.13000 0.00000 82 3PX 0.02888 -0.03711 -0.02854 -0.04810 0.00000 83 3PY 0.04014 -0.06392 -0.04779 -0.09780 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 85 4XX 0.00176 -0.00323 -0.00781 -0.00202 0.00000 86 4YY -0.00209 0.00379 0.00508 -0.00369 0.00000 87 4ZZ 0.00196 -0.00153 -0.00048 -0.00210 0.00000 88 4XY -0.00129 0.00321 -0.00298 0.00429 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00164 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00225 91 11 N 1S -0.00266 0.00622 -0.00328 0.00568 0.00000 92 2S 0.00632 -0.01021 0.00631 -0.01092 0.00000 93 2PX 0.00365 -0.00575 -0.01314 -0.01689 0.00000 94 2PY -0.00632 0.00997 -0.01689 0.00636 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 96 3S 0.00985 -0.04040 0.02175 -0.03767 0.00000 97 3PX 0.00161 -0.00628 -0.02600 -0.01998 0.00000 98 3PY -0.00278 0.01088 -0.01998 -0.00293 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06695 100 4XX -0.00001 0.00161 -0.00240 0.00088 0.00000 101 4YY 0.00049 0.00045 0.00098 0.00158 0.00000 102 4ZZ 0.00018 0.00098 -0.00001 0.00002 0.00000 103 4XY -0.00050 0.00116 0.00040 0.00149 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00079 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00138 106 12 N 1S 0.01774 -0.02448 0.06262 -0.00359 0.00000 107 2S -0.03362 0.04708 -0.13482 0.00768 0.00000 108 2PX -0.08848 0.15760 -0.31104 0.00490 0.00000 109 2PY 0.00285 -0.00908 0.01947 0.02050 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 111 3S -0.04313 0.04675 -0.13510 0.02601 0.00000 112 3PX -0.04921 0.07391 -0.12201 0.00618 0.00000 113 3PY -0.00494 0.00018 0.00586 -0.00434 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 115 4XX -0.00210 0.00444 0.00023 0.00030 0.00000 116 4YY 0.00176 -0.00389 0.00607 -0.00079 0.00000 117 4ZZ 0.00196 -0.00153 0.00206 -0.00063 0.00000 118 4XY 0.00128 -0.00190 0.00139 0.00837 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00277 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 36 37 38 39 40 36 3S 0.07624 37 3PX 0.01483 0.02057 38 3PY -0.02568 -0.00212 0.02302 39 3PZ 0.00000 0.00000 0.00000 0.03349 40 4XX 0.00022 -0.00187 -0.00246 0.00000 0.00350 41 4YY 0.00383 0.00252 0.00133 0.00000 -0.00263 42 4ZZ -0.00488 -0.00113 0.00195 0.00000 -0.00041 43 4XY -0.00361 0.00219 0.00000 0.00000 -0.00047 44 4XZ 0.00000 0.00000 0.00000 -0.00222 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00385 0.00000 46 8 B 1S 0.00064 -0.00363 0.00117 0.00000 0.00086 47 2S 0.00243 0.00118 0.01358 0.00000 -0.00108 48 2PX -0.02339 0.01315 0.01958 0.00000 0.00265 49 2PY 0.01443 -0.01954 -0.03793 0.00000 0.00051 50 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 51 3S 0.01411 0.00005 0.00149 0.00000 -0.00203 52 3PX 0.00126 -0.00005 -0.00371 0.00000 0.00277 53 3PY 0.00079 -0.01025 -0.00811 0.00000 0.00304 54 3PZ 0.00000 0.00000 0.00000 0.00406 0.00000 55 4XX 0.00340 -0.00181 -0.00154 0.00000 0.00092 56 4YY -0.00365 0.00163 0.00194 0.00000 -0.00017 57 4ZZ 0.00050 -0.00019 -0.00116 0.00000 -0.00013 58 4XY 0.00019 -0.00064 -0.00380 0.00000 -0.00109 59 4XZ 0.00000 0.00000 0.00000 0.00169 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00502 0.00000 61 9 B 1S 0.00064 0.00080 0.00373 0.00000 0.00164 62 2S 0.00243 -0.01235 0.00577 0.00000 -0.00308 63 2PX -0.00080 -0.02514 0.00257 0.00000 -0.00188 64 2PY 0.02747 0.04169 0.00036 0.00000 0.00691 65 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 66 3S 0.01411 -0.00132 0.00070 0.00000 -0.00174 67 3PX -0.00132 -0.01214 -0.00327 0.00000 0.00140 68 3PY -0.00070 0.00327 0.00398 0.00000 0.00114 69 3PZ 0.00000 0.00000 0.00000 0.00406 0.00000 70 4XX -0.00174 0.00140 -0.00115 0.00000 0.00072 71 4YY 0.00149 -0.00165 0.00150 0.00000 -0.00101 72 4ZZ 0.00050 0.00111 -0.00042 0.00000 0.00020 73 4XY 0.00362 0.00418 -0.00005 0.00000 0.00018 74 4XZ 0.00000 0.00000 0.00000 0.00350 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00397 0.00000 76 10 N 1S 0.00422 0.00132 0.00225 0.00000 0.00302 77 2S -0.01332 -0.00389 -0.00399 0.00000 -0.00639 78 2PX -0.05244 0.00577 -0.02557 0.00000 0.01885 79 2PY -0.05763 -0.08169 0.00074 0.00000 0.00247 80 2PZ 0.00000 0.00000 0.00000 0.09130 0.00000 81 3S -0.01799 -0.00645 -0.00652 0.00000 -0.00559 82 3PX -0.02805 0.00051 -0.00842 0.00000 0.00836 83 3PY -0.02541 -0.03115 0.00511 0.00000 0.00001 84 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 85 4XX -0.00280 -0.00062 -0.00036 0.00000 0.00107 86 4YY 0.00406 0.00110 -0.00032 0.00000 -0.00047 87 4ZZ 0.00057 0.00004 0.00067 0.00000 -0.00012 88 4XY 0.00106 0.00021 -0.00025 0.00000 0.00042 89 4XZ 0.00000 0.00000 0.00000 -0.00086 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00129 0.00000 91 11 N 1S 0.00057 -0.00078 0.00135 0.00000 -0.00010 92 2S -0.00031 0.00210 -0.00364 0.00000 0.00036 93 2PX -0.00543 0.01861 0.00189 0.00000 0.00144 94 2PY 0.00940 0.00189 0.01643 0.00000 0.00145 95 2PZ 0.00000 0.00000 0.00000 -0.04492 0.00000 96 3S -0.01694 0.00117 -0.00203 0.00000 -0.00054 97 3PX -0.00394 0.00174 -0.00237 0.00000 0.00206 98 3PY 0.00683 -0.00237 0.00447 0.00000 0.00152 99 3PZ 0.00000 0.00000 0.00000 -0.04128 0.00000 100 4XX 0.00106 -0.00072 -0.00049 0.00000 -0.00006 101 4YY -0.00004 0.00034 0.00114 0.00000 0.00010 102 4ZZ 0.00020 0.00024 -0.00042 0.00000 0.00002 103 4XY 0.00110 0.00094 -0.00048 0.00000 0.00014 104 4XZ 0.00000 0.00000 0.00000 0.00042 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00072 0.00000 106 12 N 1S 0.00422 -0.00261 -0.00001 0.00000 -0.01101 107 2S -0.01332 0.00540 0.00137 0.00000 0.02415 108 2PX 0.07612 -0.04444 -0.05270 0.00000 0.02690 109 2PY 0.01660 0.00343 0.05096 0.00000 0.00126 110 2PZ 0.00000 0.00000 0.00000 0.09130 0.00000 111 3S -0.01800 0.00887 0.00233 0.00000 0.02599 112 3PX 0.03603 -0.01317 -0.02325 0.00000 0.01160 113 3PY 0.01159 -0.00052 0.01879 0.00000 0.00082 114 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 115 4XX 0.00314 0.00003 -0.00097 0.00000 -0.00021 116 4YY -0.00188 0.00031 0.00022 0.00000 -0.00070 117 4ZZ 0.00057 -0.00060 0.00030 0.00000 -0.00057 118 4XY -0.00290 0.00050 0.00059 0.00000 -0.00024 119 4XZ 0.00000 0.00000 0.00000 0.00155 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 41 42 43 44 45 41 4YY 0.00350 42 4ZZ 0.00000 0.00100 43 4XY 0.00046 -0.00041 0.00347 44 4XZ 0.00000 0.00000 0.00000 0.00145 45 4YZ 0.00000 0.00000 0.00000 0.00045 0.00092 46 8 B 1S -0.00063 -0.00038 0.00253 0.00000 0.00000 47 2S 0.00236 0.00112 -0.00610 0.00000 0.00000 48 2PX 0.00144 0.00028 -0.00905 0.00000 0.00000 49 2PY -0.00385 -0.00158 0.01046 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00926 -0.00145 51 3S 0.00178 0.00050 -0.00343 0.00000 0.00000 52 3PX -0.00234 -0.00091 -0.00084 0.00000 0.00000 53 3PY -0.00300 -0.00075 0.00114 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00519 -0.00104 55 4XX -0.00072 -0.00044 -0.00018 0.00000 0.00000 56 4YY 0.00041 0.00020 -0.00014 0.00000 0.00000 57 4ZZ -0.00011 -0.00002 0.00043 0.00000 0.00000 58 4XY 0.00039 0.00022 0.00124 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00061 0.00012 60 4YZ 0.00000 0.00000 0.00000 0.00098 0.00002 61 9 B 1S -0.00141 -0.00038 0.00201 0.00000 0.00000 62 2S 0.00435 0.00112 -0.00477 0.00000 0.00000 63 2PX 0.00273 0.00123 -0.00446 0.00000 0.00000 64 2PY -0.01213 -0.00103 0.00710 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00588 0.00729 66 3S 0.00149 0.00050 -0.00362 0.00000 0.00000 67 3PX -0.00165 0.00111 -0.00418 0.00000 0.00000 68 3PY -0.00150 0.00042 -0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00350 0.00397 70 4XX -0.00101 0.00020 -0.00018 0.00000 0.00000 71 4YY 0.00174 -0.00044 0.00054 0.00000 0.00000 72 4ZZ -0.00044 -0.00002 0.00021 0.00000 0.00000 73 4XY -0.00054 -0.00021 0.00048 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00034 0.00043 75 4YZ 0.00000 0.00000 0.00000 -0.00043 -0.00092 76 10 N 1S -0.00815 0.00298 -0.00753 0.00000 0.00000 77 2S 0.01797 -0.00618 0.01635 0.00000 0.00000 78 2PX -0.02542 0.00483 -0.00024 0.00000 0.00000 79 2PY -0.00468 0.00956 -0.02636 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01368 0.02277 81 3S 0.01719 -0.00641 0.01932 0.00000 0.00000 82 3PX -0.01140 0.00223 -0.00006 0.00000 0.00000 83 3PY -0.00107 0.00432 -0.01179 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.01135 0.01702 85 4XX -0.00129 0.00014 -0.00008 0.00000 0.00000 86 4YY 0.00054 -0.00008 -0.00058 0.00000 0.00000 87 4ZZ -0.00024 0.00019 -0.00048 0.00000 0.00000 88 4XY -0.00030 -0.00026 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00014 90 4YZ 0.00000 0.00000 0.00000 0.00025 0.00001 91 11 N 1S 0.00009 -0.00012 -0.00019 0.00000 0.00000 92 2S -0.00037 0.00010 0.00073 0.00000 0.00000 93 2PX -0.00178 0.00037 -0.00133 0.00000 0.00000 94 2PY -0.00086 -0.00063 -0.00032 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00012 96 3S -0.00026 0.00215 -0.00028 0.00000 0.00000 97 3PX -0.00246 0.00042 -0.00136 0.00000 0.00000 98 3PY -0.00083 -0.00072 -0.00104 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00049 -0.00086 100 4XX 0.00007 -0.00010 0.00016 0.00000 0.00000 101 4YY 0.00008 -0.00006 -0.00027 0.00000 0.00000 102 4ZZ -0.00005 -0.00004 0.00007 0.00000 0.00000 103 4XY -0.00030 -0.00004 0.00024 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00029 0.00026 105 4YZ 0.00000 0.00000 0.00000 0.00026 -0.00001 106 12 N 1S 0.00587 0.00298 0.00182 0.00000 0.00000 107 2S -0.01257 -0.00617 -0.00400 0.00000 0.00000 108 2PX -0.02170 -0.01069 -0.00269 0.00000 0.00000 109 2PY 0.00333 0.00060 -0.02386 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.02656 -0.00046 111 3S -0.01439 -0.00641 -0.00173 0.00000 0.00000 112 3PX -0.00917 -0.00485 -0.00029 0.00000 0.00000 113 3PY 0.00129 0.00023 -0.01121 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.02042 -0.00131 115 4XX 0.00030 -0.00022 0.00009 0.00000 0.00000 116 4YY 0.00046 0.00028 0.00027 0.00000 0.00000 117 4ZZ 0.00021 0.00019 -0.00018 0.00000 0.00000 118 4XY 0.00016 -0.00002 0.00123 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00007 0.00025 120 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00001 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.01024 0.20678 48 2PX 0.01164 -0.00158 0.32142 49 2PY 0.00000 0.00000 0.00000 0.29944 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 51 3S -0.08816 0.10876 -0.04660 0.00000 0.00000 52 3PX 0.03293 -0.05040 0.04092 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.05966 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 55 4XX -0.02060 0.00258 -0.01511 0.00000 0.00000 56 4YY -0.02050 0.00548 0.01897 0.00000 0.00000 57 4ZZ -0.01325 -0.01271 -0.00534 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.03141 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00817 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.00307 0.00813 0.00971 0.01294 0.00000 62 2S 0.00813 -0.01727 -0.02113 -0.02906 0.00000 63 2PX -0.01606 0.03573 0.03350 0.05140 0.00000 64 2PY -0.00194 0.00377 -0.00427 0.00629 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00243 -0.02339 -0.01443 0.00000 67 3PX -0.00363 0.00118 0.01315 0.01954 0.00000 68 3PY -0.00117 -0.01358 -0.01959 -0.03793 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00934 70 4XX 0.00086 -0.00108 0.00265 -0.00051 0.00000 71 4YY -0.00063 0.00236 0.00144 0.00385 0.00000 72 4ZZ -0.00038 0.00112 0.00028 0.00158 0.00000 73 4XY -0.00253 0.00610 0.00905 0.01046 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00926 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 76 10 N 1S -0.00266 0.00622 0.00656 0.00000 0.00000 77 2S 0.00632 -0.01021 -0.01261 0.00000 0.00000 78 2PX -0.00730 0.01151 0.01611 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.02290 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 81 3S 0.00985 -0.04040 -0.04350 0.00000 0.00000 82 3PX -0.00321 0.01256 0.00861 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.03753 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06695 85 4XX 0.00074 -0.00014 0.00033 0.00000 0.00000 86 4YY -0.00026 0.00219 0.00251 0.00000 0.00000 87 4ZZ 0.00018 0.00098 0.00002 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00219 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00159 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.01774 -0.02448 -0.03442 -0.05244 0.00000 92 2S -0.03362 0.04708 0.07406 0.11292 0.00000 93 2PX 0.04671 -0.08667 -0.07294 -0.15694 0.00000 94 2PY 0.07520 -0.13195 -0.14237 -0.21760 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 96 3S -0.04313 0.04675 0.09007 0.10399 0.00000 97 3PX 0.02033 -0.03680 -0.03897 -0.05381 0.00000 98 3PY 0.04509 -0.06410 -0.05412 -0.08738 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 100 4XX -0.00017 -0.00038 -0.00767 0.00030 0.00000 101 4YY -0.00017 0.00093 0.00409 -0.00552 0.00000 102 4ZZ 0.00196 -0.00153 -0.00158 -0.00147 0.00000 103 4XY -0.00257 0.00512 -0.00135 0.00495 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00113 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00255 106 12 N 1S 0.01774 -0.02448 -0.03442 0.05244 0.00000 107 2S -0.03362 0.04708 0.07406 -0.11292 0.00000 108 2PX 0.04671 -0.08667 -0.07294 0.15694 0.00000 109 2PY -0.07520 0.13194 0.14237 -0.21760 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 111 3S -0.04313 0.04675 0.09007 -0.10399 0.00000 112 3PX 0.02032 -0.03680 -0.03897 0.05381 0.00000 113 3PY -0.04509 0.06410 0.05412 -0.08738 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 115 4XX -0.00017 -0.00038 -0.00767 -0.00030 0.00000 116 4YY -0.00017 0.00093 0.00409 0.00552 0.00000 117 4ZZ 0.00196 -0.00153 -0.00158 0.00147 0.00000 118 4XY 0.00257 -0.00512 0.00135 0.00495 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00113 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00255 51 52 53 54 55 51 3S 0.07624 52 3PX -0.02965 0.02424 53 3PY 0.00000 0.00000 0.01934 54 3PZ 0.00000 0.00000 0.00000 0.03349 55 4XX 0.00563 0.00044 0.00000 0.00000 0.00281 56 4YY -0.00159 -0.00174 0.00000 0.00000 -0.00194 57 4ZZ -0.00488 0.00226 0.00000 0.00000 0.00020 58 4XY 0.00000 0.00000 0.00380 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00444 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00064 0.00283 0.00256 0.00000 -0.00215 62 2S 0.00243 0.01117 -0.00781 0.00000 0.00607 63 2PX 0.02419 -0.02518 0.04167 0.00000 -0.01345 64 2PY 0.01304 0.00254 0.00040 0.00000 -0.00208 65 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 66 3S 0.01411 0.00126 -0.00079 0.00000 0.00340 67 3PX 0.00005 -0.00005 0.01025 0.00000 -0.00181 68 3PY -0.00149 0.00371 -0.00811 0.00000 0.00154 69 3PZ 0.00000 0.00000 0.00000 0.00406 0.00000 70 4XX -0.00203 0.00277 -0.00304 0.00000 0.00092 71 4YY 0.00178 -0.00234 0.00300 0.00000 -0.00072 72 4ZZ 0.00050 -0.00091 0.00075 0.00000 -0.00044 73 4XY 0.00343 0.00084 0.00114 0.00000 0.00018 74 4XZ 0.00000 0.00000 0.00000 -0.00519 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 76 10 N 1S 0.00057 0.00156 0.00000 0.00000 0.00019 77 2S -0.00031 -0.00421 0.00000 0.00000 -0.00074 78 2PX 0.01085 0.01534 0.00000 0.00000 -0.00006 79 2PY 0.00000 0.00000 0.01970 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.04492 0.00000 81 3S -0.01694 -0.00235 0.00000 0.00000 -0.00012 82 3PX 0.00789 0.00584 0.00000 0.00000 0.00063 83 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.04128 0.00000 85 4XX -0.00058 0.00126 0.00000 0.00000 0.00048 86 4YY 0.00161 -0.00051 0.00000 0.00000 -0.00027 87 4ZZ 0.00020 -0.00049 0.00000 0.00000 -0.00009 88 4XY 0.00000 0.00000 0.00116 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00083 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00422 0.00129 0.00227 0.00000 0.00029 92 2S -0.01332 -0.00152 -0.00536 0.00000 -0.00039 93 2PX -0.02369 0.04845 -0.05705 0.00000 0.02170 94 2PY -0.07422 -0.00092 -0.04193 0.00000 -0.00383 95 2PZ 0.00000 0.00000 0.00000 0.09130 0.00000 96 3S -0.01800 -0.00242 -0.00884 0.00000 -0.00300 97 3PX -0.00798 0.02109 -0.01926 0.00000 0.01018 98 3PY -0.03700 0.00347 -0.01547 0.00000 -0.00153 99 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 100 4XX 0.00155 -0.00038 0.00038 0.00000 0.00065 101 4YY -0.00029 -0.00044 -0.00030 0.00000 -0.00058 102 4ZZ 0.00057 0.00056 0.00037 0.00000 0.00015 103 4XY 0.00396 -0.00057 0.00078 0.00000 0.00050 104 4XZ 0.00000 0.00000 0.00000 -0.00069 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00139 0.00000 106 12 N 1S 0.00422 0.00129 -0.00227 0.00000 0.00029 107 2S -0.01332 -0.00151 0.00536 0.00000 -0.00039 108 2PX -0.02369 0.04844 0.05705 0.00000 0.02170 109 2PY 0.07422 0.00093 -0.04193 0.00000 0.00383 110 2PZ 0.00000 0.00000 0.00000 0.09130 0.00000 111 3S -0.01799 -0.00242 0.00884 0.00000 -0.00300 112 3PX -0.00798 0.02109 0.01926 0.00000 0.01018 113 3PY 0.03700 -0.00347 -0.01547 0.00000 0.00153 114 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 115 4XX 0.00155 -0.00038 -0.00038 0.00000 0.00065 116 4YY -0.00029 -0.00044 0.00030 0.00000 -0.00058 117 4ZZ 0.00057 0.00056 -0.00037 0.00000 0.00015 118 4XY -0.00396 0.00057 0.00078 0.00000 -0.00050 119 4XZ 0.00000 0.00000 0.00000 -0.00069 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00139 0.00000 56 57 58 59 60 56 4YY 0.00280 57 4ZZ -0.00062 0.00100 58 4XY 0.00000 0.00000 0.00440 59 4XZ 0.00000 0.00000 0.00000 0.00066 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 61 9 B 1S 0.00238 -0.00038 -0.00052 0.00000 0.00000 62 2S -0.00479 0.00112 0.00133 0.00000 0.00000 63 2PX 0.00851 -0.00151 -0.00521 0.00000 0.00000 64 2PY 0.00021 0.00054 -0.00292 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00337 0.00874 66 3S -0.00365 0.00050 -0.00019 0.00000 0.00000 67 3PX 0.00163 -0.00019 0.00064 0.00000 0.00000 68 3PY -0.00194 0.00116 -0.00380 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00169 0.00502 70 4XX -0.00017 -0.00013 0.00109 0.00000 0.00000 71 4YY 0.00041 -0.00011 -0.00039 0.00000 0.00000 72 4ZZ 0.00020 -0.00002 -0.00022 0.00000 0.00000 73 4XY 0.00014 -0.00043 0.00124 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00061 -0.00098 75 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00002 76 10 N 1S -0.00020 -0.00012 0.00000 0.00000 0.00000 77 2S 0.00073 0.00010 0.00000 0.00000 0.00000 78 2PX 0.00073 -0.00073 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00263 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 81 3S -0.00067 0.00215 0.00000 0.00000 0.00000 82 3PX 0.00017 -0.00084 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00339 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 85 4XX -0.00021 -0.00005 0.00000 0.00000 0.00000 86 4YY 0.00020 -0.00012 0.00000 0.00000 0.00000 87 4ZZ 0.00006 -0.00004 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00020 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 91 11 N 1S -0.00543 0.00298 -0.00935 0.00000 0.00000 92 2S 0.01196 -0.00617 0.02036 0.00000 0.00000 93 2PX -0.02033 0.00586 -0.00339 0.00000 0.00000 94 2PY -0.00296 0.00896 -0.02765 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.01288 0.02323 96 3S 0.01460 -0.00641 0.02105 0.00000 0.00000 97 3PX -0.00957 0.00263 -0.00061 0.00000 0.00000 98 3PY -0.00163 0.00409 -0.01180 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00907 0.01834 100 4XX -0.00075 0.00017 0.00000 0.00000 0.00000 101 4YY 0.00052 -0.00011 -0.00101 0.00000 0.00000 102 4ZZ -0.00051 0.00019 -0.00030 0.00000 0.00000 103 4XY -0.00029 -0.00024 0.00061 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00019 105 4YZ 0.00000 0.00000 0.00000 -0.00020 0.00011 106 12 N 1S -0.00543 0.00298 0.00935 0.00000 0.00000 107 2S 0.01196 -0.00618 -0.02036 0.00000 0.00000 108 2PX -0.02033 0.00586 0.00339 0.00000 0.00000 109 2PY 0.00296 -0.00896 -0.02765 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.01288 -0.02323 111 3S 0.01460 -0.00641 -0.02105 0.00000 0.00000 112 3PX -0.00957 0.00263 0.00061 0.00000 0.00000 113 3PY 0.00163 -0.00409 -0.01180 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00907 -0.01834 115 4XX -0.00075 0.00017 0.00000 0.00000 0.00000 116 4YY 0.00052 -0.00011 0.00101 0.00000 0.00000 117 4ZZ -0.00051 0.00019 0.00030 0.00000 0.00000 118 4XY 0.00029 0.00024 0.00061 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00019 120 4YZ 0.00000 0.00000 0.00000 0.00020 0.00011 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.01024 0.20678 63 2PX -0.00582 0.00079 0.30493 64 2PY -0.01008 0.00136 0.00952 0.31592 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 66 3S -0.08816 0.10876 0.02330 0.04036 0.00000 67 3PX -0.01646 0.02520 0.05498 -0.00812 0.00000 68 3PY -0.02852 0.04364 -0.00812 0.04560 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 70 4XX -0.02053 0.00476 -0.02563 0.00273 0.00000 71 4YY -0.02058 0.00330 0.02369 -0.00607 0.00000 72 4ZZ -0.01325 -0.01271 0.00267 0.00462 0.00000 73 4XY -0.00005 -0.00145 -0.00508 0.02261 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00408 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00707 76 10 N 1S 0.01774 -0.02448 -0.02820 0.05602 0.00000 77 2S -0.03362 0.04708 0.06076 -0.12059 0.00000 78 2PX 0.04177 -0.07093 -0.05183 0.13018 0.00000 79 2PY -0.07805 0.14103 0.14475 -0.23871 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 81 3S -0.04313 0.04675 0.04502 -0.13000 0.00000 82 3PX 0.02888 -0.03711 -0.02854 0.04810 0.00000 83 3PY -0.04014 0.06392 0.04779 -0.09781 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 85 4XX 0.00176 -0.00323 -0.00781 0.00202 0.00000 86 4YY -0.00209 0.00379 0.00508 0.00369 0.00000 87 4ZZ 0.00196 -0.00153 -0.00048 0.00210 0.00000 88 4XY 0.00129 -0.00321 0.00298 0.00429 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00164 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 91 11 N 1S 0.01774 -0.02448 0.06262 0.00359 0.00000 92 2S -0.03362 0.04708 -0.13482 -0.00768 0.00000 93 2PX -0.08848 0.15760 -0.31104 -0.00490 0.00000 94 2PY -0.00285 0.00908 -0.01947 0.02050 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 96 3S -0.04313 0.04675 -0.13509 -0.02601 0.00000 97 3PX -0.04921 0.07391 -0.12201 -0.00618 0.00000 98 3PY 0.00494 -0.00018 -0.00586 -0.00434 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 100 4XX -0.00210 0.00444 0.00023 -0.00030 0.00000 101 4YY 0.00176 -0.00389 0.00607 0.00079 0.00000 102 4ZZ 0.00196 -0.00153 0.00206 0.00063 0.00000 103 4XY -0.00128 0.00190 -0.00139 0.00837 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00277 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 106 12 N 1S -0.00266 0.00622 -0.00328 -0.00568 0.00000 107 2S 0.00632 -0.01021 0.00631 0.01092 0.00000 108 2PX 0.00365 -0.00575 -0.01314 0.01689 0.00000 109 2PY 0.00632 -0.00997 0.01689 0.00636 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 111 3S 0.00985 -0.04040 0.02175 0.03767 0.00000 112 3PX 0.00161 -0.00628 -0.02600 0.01998 0.00000 113 3PY 0.00278 -0.01088 0.01998 -0.00293 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06695 115 4XX -0.00001 0.00161 -0.00240 -0.00088 0.00000 116 4YY 0.00049 0.00045 0.00098 -0.00158 0.00000 117 4ZZ 0.00018 0.00098 -0.00001 -0.00002 0.00000 118 4XY 0.00050 -0.00116 -0.00040 0.00149 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00079 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00138 66 67 68 69 70 66 3S 0.07624 67 3PX 0.01483 0.02057 68 3PY 0.02568 0.00212 0.02302 69 3PZ 0.00000 0.00000 0.00000 0.03349 70 4XX 0.00022 -0.00187 0.00246 0.00000 0.00350 71 4YY 0.00383 0.00252 -0.00133 0.00000 -0.00263 72 4ZZ -0.00488 -0.00113 -0.00195 0.00000 -0.00041 73 4XY 0.00361 -0.00219 0.00000 0.00000 0.00047 74 4XZ 0.00000 0.00000 0.00000 -0.00222 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00385 0.00000 76 10 N 1S 0.00422 0.00132 -0.00225 0.00000 0.00302 77 2S -0.01332 -0.00389 0.00399 0.00000 -0.00639 78 2PX -0.05243 0.00577 0.02556 0.00000 0.01885 79 2PY 0.05763 0.08169 0.00075 0.00000 -0.00247 80 2PZ 0.00000 0.00000 0.00000 0.09130 0.00000 81 3S -0.01800 -0.00645 0.00652 0.00000 -0.00559 82 3PX -0.02805 0.00051 0.00842 0.00000 0.00836 83 3PY 0.02541 0.03115 0.00511 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 85 4XX -0.00280 -0.00062 0.00036 0.00000 0.00107 86 4YY 0.00406 0.00110 0.00032 0.00000 -0.00047 87 4ZZ 0.00057 0.00004 -0.00067 0.00000 -0.00012 88 4XY -0.00106 -0.00021 -0.00025 0.00000 -0.00042 89 4XZ 0.00000 0.00000 0.00000 -0.00086 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00129 0.00000 91 11 N 1S 0.00422 -0.00261 0.00001 0.00000 -0.01101 92 2S -0.01332 0.00540 -0.00137 0.00000 0.02415 93 2PX 0.07612 -0.04444 0.05270 0.00000 0.02690 94 2PY -0.01660 -0.00343 0.05096 0.00000 -0.00125 95 2PZ 0.00000 0.00000 0.00000 0.09130 0.00000 96 3S -0.01799 0.00887 -0.00233 0.00000 0.02599 97 3PX 0.03603 -0.01317 0.02325 0.00000 0.01160 98 3PY -0.01159 0.00052 0.01879 0.00000 -0.00082 99 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 100 4XX 0.00314 0.00003 0.00097 0.00000 -0.00021 101 4YY -0.00188 0.00031 -0.00022 0.00000 -0.00070 102 4ZZ 0.00057 -0.00060 -0.00030 0.00000 -0.00057 103 4XY 0.00290 -0.00050 0.00059 0.00000 0.00024 104 4XZ 0.00000 0.00000 0.00000 0.00155 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00000 106 12 N 1S 0.00057 -0.00078 -0.00135 0.00000 -0.00010 107 2S -0.00031 0.00210 0.00364 0.00000 0.00036 108 2PX -0.00543 0.01861 -0.00189 0.00000 0.00144 109 2PY -0.00940 -0.00189 0.01643 0.00000 -0.00145 110 2PZ 0.00000 0.00000 0.00000 -0.04492 0.00000 111 3S -0.01694 0.00117 0.00203 0.00000 -0.00054 112 3PX -0.00394 0.00174 0.00237 0.00000 0.00206 113 3PY -0.00683 0.00237 0.00447 0.00000 -0.00152 114 3PZ 0.00000 0.00000 0.00000 -0.04128 0.00000 115 4XX 0.00106 -0.00072 0.00049 0.00000 -0.00006 116 4YY -0.00004 0.00034 -0.00114 0.00000 0.00010 117 4ZZ 0.00020 0.00024 0.00042 0.00000 0.00002 118 4XY -0.00110 -0.00094 -0.00048 0.00000 -0.00014 119 4XZ 0.00000 0.00000 0.00000 0.00042 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00072 0.00000 71 72 73 74 75 71 4YY 0.00350 72 4ZZ 0.00000 0.00100 73 4XY -0.00046 0.00041 0.00347 74 4XZ 0.00000 0.00000 0.00000 0.00145 75 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00092 76 10 N 1S -0.00815 0.00298 0.00753 0.00000 0.00000 77 2S 0.01797 -0.00617 -0.01635 0.00000 0.00000 78 2PX -0.02542 0.00483 0.00024 0.00000 0.00000 79 2PY 0.00468 -0.00956 -0.02636 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01368 -0.02277 81 3S 0.01719 -0.00641 -0.01932 0.00000 0.00000 82 3PX -0.01140 0.00223 0.00006 0.00000 0.00000 83 3PY 0.00107 -0.00432 -0.01179 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.01135 -0.01702 85 4XX -0.00129 0.00014 0.00008 0.00000 0.00000 86 4YY 0.00054 -0.00008 0.00058 0.00000 0.00000 87 4ZZ -0.00024 0.00019 0.00048 0.00000 0.00000 88 4XY 0.00030 0.00026 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00008 0.00014 90 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00001 91 11 N 1S 0.00587 0.00298 -0.00182 0.00000 0.00000 92 2S -0.01257 -0.00618 0.00400 0.00000 0.00000 93 2PX -0.02170 -0.01069 0.00269 0.00000 0.00000 94 2PY -0.00333 -0.00060 -0.02386 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.02656 0.00046 96 3S -0.01439 -0.00641 0.00173 0.00000 0.00000 97 3PX -0.00917 -0.00485 0.00028 0.00000 0.00000 98 3PY -0.00129 -0.00023 -0.01121 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.02042 0.00131 100 4XX 0.00030 -0.00022 -0.00009 0.00000 0.00000 101 4YY 0.00046 0.00028 -0.00027 0.00000 0.00000 102 4ZZ 0.00021 0.00019 0.00018 0.00000 0.00000 103 4XY -0.00016 0.00002 0.00123 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00025 105 4YZ 0.00000 0.00000 0.00000 0.00014 0.00001 106 12 N 1S 0.00009 -0.00012 0.00019 0.00000 0.00000 107 2S -0.00037 0.00010 -0.00073 0.00000 0.00000 108 2PX -0.00178 0.00036 0.00133 0.00000 0.00000 109 2PY 0.00086 0.00063 -0.00032 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00007 -0.00012 111 3S -0.00026 0.00215 0.00028 0.00000 0.00000 112 3PX -0.00246 0.00042 0.00136 0.00000 0.00000 113 3PY 0.00083 0.00072 -0.00104 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00049 0.00086 115 4XX 0.00007 -0.00010 -0.00016 0.00000 0.00000 116 4YY 0.00008 -0.00006 0.00027 0.00000 0.00000 117 4ZZ -0.00005 -0.00004 -0.00007 0.00000 0.00000 118 4XY 0.00030 0.00004 0.00024 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00029 -0.00026 120 4YZ 0.00000 0.00000 0.00000 -0.00026 -0.00001 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.11558 0.38289 78 2PX 0.01078 -0.02367 0.49045 79 2PY 0.00000 0.00000 0.00000 0.55383 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.18121 0.39144 -0.02616 0.00000 0.00000 82 3PX 0.00450 -0.01044 0.21450 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.22754 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.43240 85 4XX -0.01435 -0.00542 0.01526 0.00000 0.00000 86 4YY -0.01528 -0.00461 -0.00845 0.00000 0.00000 87 4ZZ -0.01098 -0.01247 -0.00495 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00611 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00292 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00317 0.00720 -0.01266 0.00516 0.00000 92 2S 0.00720 -0.01575 0.02811 -0.01637 0.00000 93 2PX 0.01080 -0.02824 0.03774 -0.01915 0.00000 94 2PY -0.00838 0.01616 -0.01587 0.01752 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 96 3S 0.00588 -0.01319 0.05889 0.01923 0.00000 97 3PX 0.00397 -0.01133 0.02989 0.01936 0.00000 98 3PY -0.00432 0.00871 -0.00885 0.01939 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06533 100 4XX -0.00121 0.00220 -0.00375 0.00202 0.00000 101 4YY -0.00031 0.00065 -0.00098 -0.00079 0.00000 102 4ZZ 0.00012 -0.00015 0.00038 -0.00130 0.00000 103 4XY 0.00175 -0.00360 0.00305 -0.00702 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00657 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 106 12 N 1S -0.00317 0.00720 -0.01266 -0.00517 0.00000 107 2S 0.00720 -0.01575 0.02811 0.01637 0.00000 108 2PX 0.01080 -0.02824 0.03774 0.01915 0.00000 109 2PY 0.00838 -0.01616 0.01587 0.01752 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 111 3S 0.00588 -0.01319 0.05889 -0.01923 0.00000 112 3PX 0.00397 -0.01133 0.02989 -0.01936 0.00000 113 3PY 0.00432 -0.00871 0.00885 0.01939 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06533 115 4XX -0.00121 0.00220 -0.00375 -0.00202 0.00000 116 4YY -0.00031 0.00065 -0.00098 0.00079 0.00000 117 4ZZ 0.00012 -0.00015 0.00038 0.00130 0.00000 118 4XY -0.00175 0.00360 -0.00305 -0.00702 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00657 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00059 81 82 83 84 85 81 3S 0.41248 82 3PX -0.01224 0.09538 83 3PY 0.00000 0.00000 0.09707 84 3PZ 0.00000 0.00000 0.00000 0.32852 85 4XX -0.00450 0.00711 0.00000 0.00000 0.00093 86 4YY -0.00542 -0.00420 0.00000 0.00000 -0.00033 87 4ZZ -0.01232 -0.00211 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 -0.00295 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00195 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00588 -0.00573 0.00128 0.00000 -0.00185 92 2S -0.01319 0.01321 -0.00546 0.00000 0.00374 93 2PX -0.01280 0.01747 0.01218 0.00000 0.00647 94 2PY 0.06062 -0.01602 0.03182 0.00000 -0.00084 95 2PZ 0.00000 0.00000 0.00000 -0.06533 0.00000 96 3S -0.01041 0.02658 0.01043 0.00000 0.00442 97 3PX -0.00426 0.01339 0.01494 0.00000 0.00325 98 3PY 0.02823 -0.00755 0.01765 0.00000 -0.00020 99 3PZ 0.00000 0.00000 0.00000 -0.06434 0.00000 100 4XX 0.00268 -0.00171 0.00071 0.00000 -0.00012 101 4YY 0.00019 -0.00045 0.00000 0.00000 -0.00014 102 4ZZ -0.00045 0.00019 -0.00080 0.00000 -0.00004 103 4XY -0.00482 0.00138 -0.00338 0.00000 0.00009 104 4XZ 0.00000 0.00000 0.00000 0.00501 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00078 0.00000 106 12 N 1S 0.00588 -0.00573 -0.00128 0.00000 -0.00185 107 2S -0.01319 0.01321 0.00546 0.00000 0.00374 108 2PX -0.01279 0.01747 -0.01219 0.00000 0.00647 109 2PY -0.06062 0.01602 0.03182 0.00000 0.00084 110 2PZ 0.00000 0.00000 0.00000 -0.06533 0.00000 111 3S -0.01041 0.02658 -0.01043 0.00000 0.00442 112 3PX -0.00426 0.01339 -0.01494 0.00000 0.00325 113 3PY -0.02823 0.00755 0.01765 0.00000 0.00020 114 3PZ 0.00000 0.00000 0.00000 -0.06434 0.00000 115 4XX 0.00268 -0.00171 -0.00071 0.00000 -0.00012 116 4YY 0.00019 -0.00045 0.00000 0.00000 -0.00014 117 4ZZ -0.00045 0.00019 0.00080 0.00000 -0.00004 118 4XY 0.00482 -0.00138 -0.00338 0.00000 -0.00009 119 4XZ 0.00000 0.00000 0.00000 0.00501 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00078 0.00000 86 87 88 89 90 86 4YY 0.00075 87 4ZZ 0.00036 0.00060 88 4XY 0.00000 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 91 11 N 1S 0.00033 0.00012 0.00132 0.00000 0.00000 92 2S -0.00089 -0.00015 -0.00257 0.00000 0.00000 93 2PX -0.00304 -0.00132 -0.00571 0.00000 0.00000 94 2PY -0.00264 -0.00032 0.00006 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00278 0.00599 96 3S -0.00156 -0.00045 -0.00366 0.00000 0.00000 97 3PX -0.00155 -0.00079 -0.00243 0.00000 0.00000 98 3PY -0.00131 -0.00023 0.00012 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00183 0.00473 100 4XX 0.00004 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00007 0.00002 0.00014 0.00000 0.00000 102 4ZZ 0.00002 0.00000 0.00007 0.00000 0.00000 103 4XY 0.00016 0.00006 0.00009 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00005 105 4YZ 0.00000 0.00000 0.00000 0.00004 0.00003 106 12 N 1S 0.00033 0.00012 -0.00132 0.00000 0.00000 107 2S -0.00089 -0.00015 0.00257 0.00000 0.00000 108 2PX -0.00304 -0.00132 0.00571 0.00000 0.00000 109 2PY 0.00264 0.00032 0.00006 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00278 -0.00599 111 3S -0.00156 -0.00045 0.00366 0.00000 0.00000 112 3PX -0.00155 -0.00079 0.00243 0.00000 0.00000 113 3PY 0.00131 0.00023 0.00012 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00183 -0.00473 115 4XX 0.00004 -0.00005 0.00000 0.00000 0.00000 116 4YY 0.00007 0.00002 -0.00014 0.00000 0.00000 117 4ZZ 0.00002 0.00000 -0.00007 0.00000 0.00000 118 4XY -0.00016 -0.00006 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 120 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00003 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.11558 0.38289 93 2PX -0.00539 0.01183 0.53799 94 2PY 0.00933 -0.02050 0.02744 0.50630 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.18121 0.39144 0.01308 -0.02265 0.00000 97 3PX -0.00225 0.00522 0.22428 0.00565 0.00000 98 3PY 0.00390 -0.00904 0.00565 0.21776 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.43240 100 4XX -0.01504 -0.00481 0.00523 0.00011 0.00000 101 4YY -0.01458 -0.00522 -0.00863 0.00579 0.00000 102 4ZZ -0.01098 -0.01247 0.00247 -0.00428 0.00000 103 4XY -0.00046 0.00040 0.00328 -0.01179 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00253 106 12 N 1S -0.00317 0.00720 0.00186 -0.01354 0.00000 107 2S 0.00720 -0.01575 0.00012 0.03253 0.00000 108 2PX 0.00186 0.00012 0.00741 -0.00164 0.00000 109 2PY 0.01354 -0.03253 0.00164 0.04785 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 111 3S 0.00588 -0.01319 -0.04610 0.04139 0.00000 112 3PX 0.00176 -0.00188 0.02657 0.00693 0.00000 113 3PY 0.00560 -0.01417 -0.02128 0.02271 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06533 115 4XX 0.00078 -0.00166 0.00433 0.00321 0.00000 116 4YY -0.00230 0.00451 -0.00303 -0.00792 0.00000 117 4ZZ 0.00012 -0.00015 0.00094 0.00098 0.00000 118 4XY -0.00043 0.00103 -0.00175 -0.00118 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00380 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00540 96 97 98 99 100 96 3S 0.41248 97 3PX 0.00612 0.09665 98 3PY -0.01060 0.00073 0.09580 99 3PZ 0.00000 0.00000 0.00000 0.32852 100 4XX -0.00519 0.00260 -0.00009 0.00000 0.00049 101 4YY -0.00473 -0.00405 0.00260 0.00000 -0.00003 102 4ZZ -0.01232 0.00105 -0.00182 0.00000 0.00030 103 4XY -0.00046 0.00155 -0.00563 0.00000 0.00015 104 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00169 0.00000 106 12 N 1S 0.00588 0.00176 -0.00560 0.00000 0.00078 107 2S -0.01319 -0.00188 0.01417 0.00000 -0.00166 108 2PX -0.04610 0.02657 0.02128 0.00000 0.00433 109 2PY -0.04139 -0.00693 0.02272 0.00000 -0.00321 110 2PZ 0.00000 0.00000 0.00000 -0.06533 0.00000 111 3S -0.01041 -0.02232 0.01780 0.00000 -0.00280 112 3PX -0.02232 0.01979 0.01125 0.00000 0.00191 113 3PY -0.01780 -0.01125 0.01126 0.00000 -0.00141 114 3PZ 0.00000 0.00000 0.00000 -0.06434 0.00000 115 4XX -0.00280 0.00191 0.00141 0.00000 0.00025 116 4YY 0.00567 -0.00144 -0.00364 0.00000 -0.00013 117 4ZZ -0.00045 0.00060 0.00057 0.00000 0.00005 118 4XY 0.00116 -0.00113 -0.00072 0.00000 -0.00004 119 4XZ 0.00000 0.00000 0.00000 -0.00318 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00395 0.00000 101 102 103 104 105 101 4YY 0.00058 102 4ZZ 0.00016 0.00060 103 4XY -0.00024 0.00013 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00003 0.00007 106 12 N 1S -0.00230 0.00012 0.00043 0.00000 0.00000 107 2S 0.00451 -0.00015 -0.00103 0.00000 0.00000 108 2PX -0.00303 0.00094 0.00175 0.00000 0.00000 109 2PY 0.00792 -0.00098 -0.00118 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00380 -0.00540 111 3S 0.00567 -0.00045 -0.00116 0.00000 0.00000 112 3PX -0.00144 0.00060 0.00113 0.00000 0.00000 113 3PY 0.00364 -0.00057 -0.00072 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00318 -0.00395 115 4XX -0.00013 0.00005 0.00004 0.00000 0.00000 116 4YY -0.00014 -0.00008 0.00008 0.00000 0.00000 117 4ZZ -0.00008 0.00000 0.00000 0.00000 0.00000 118 4XY -0.00008 0.00000 -0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.11558 0.38289 108 2PX -0.00539 0.01183 0.53799 109 2PY -0.00933 0.02050 -0.02744 0.50629 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.18121 0.39144 0.01308 0.02265 0.00000 112 3PX -0.00225 0.00522 0.22428 -0.00565 0.00000 113 3PY -0.00390 0.00904 -0.00565 0.21776 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.43240 115 4XX -0.01504 -0.00481 0.00523 -0.00011 0.00000 116 4YY -0.01458 -0.00522 -0.00863 -0.00579 0.00000 117 4ZZ -0.01098 -0.01247 0.00247 0.00428 0.00000 118 4XY 0.00046 -0.00040 -0.00328 -0.01179 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00253 111 112 113 114 115 111 3S 0.41248 112 3PX 0.00612 0.09665 113 3PY 0.01060 -0.00073 0.09580 114 3PZ 0.00000 0.00000 0.00000 0.32852 115 4XX -0.00519 0.00260 0.00009 0.00000 0.00049 116 4YY -0.00473 -0.00405 -0.00260 0.00000 -0.00003 117 4ZZ -0.01232 0.00105 0.00182 0.00000 0.00030 118 4XY 0.00046 -0.00155 -0.00563 0.00000 -0.00015 119 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00169 0.00000 116 117 118 119 120 116 4YY 0.00058 117 4ZZ 0.00016 0.00060 118 4XY 0.00024 -0.00013 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00007 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21118 2 2S 0.14970 0.26855 3 3PX 0.00000 0.00000 0.00039 4 3PY 0.00000 0.00000 0.00000 0.00002 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 2 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 7 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 8 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00001 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 27 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 28 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00069 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX 0.00016 0.00145 0.00000 0.00000 0.00000 38 3PY -0.00005 -0.00056 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.00205 -0.00446 -0.00014 0.00000 0.00000 47 2S 0.02886 0.03310 0.00154 0.00000 0.00000 48 2PX 0.08936 0.09623 0.00244 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00035 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 3S 0.03036 0.05217 0.00057 0.00000 0.00000 52 3PX 0.02237 0.02234 0.00007 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 55 4XX 0.00723 0.00991 0.00016 0.00000 0.00000 56 4YY -0.00114 -0.00651 -0.00002 0.00000 0.00000 57 4ZZ -0.00022 0.00021 -0.00002 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00008 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00069 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 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX 0.00016 0.00145 0.00000 0.00000 0.00000 68 3PY -0.00005 -0.00056 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 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 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00006 0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 93 2PX -0.00010 -0.00551 0.00000 0.00000 0.00000 94 2PY -0.00003 -0.00148 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 0.00000 0.00002 0.00000 97 3PX -0.00207 -0.01488 0.00003 0.00001 0.00000 98 3PY -0.00001 -0.00247 0.00002 0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX 0.00003 0.00062 0.00000 0.00000 0.00000 101 4YY -0.00001 -0.00030 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 108 2PX -0.00010 -0.00551 0.00000 0.00000 0.00000 109 2PY -0.00003 -0.00148 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 0.00000 0.00002 0.00000 112 3PX -0.00207 -0.01488 0.00003 0.00001 0.00000 113 3PY -0.00001 -0.00247 0.00002 0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX 0.00003 0.00062 0.00000 0.00000 0.00000 116 4YY -0.00001 -0.00030 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.07939 0.07785 8 3PX 0.00000 0.00000 0.00068 9 3PY 0.00000 0.00000 0.00000 0.00093 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 12 2S -0.00090 -0.00221 -0.00008 0.00000 0.00000 13 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00001 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00009 0.00000 0.00000 0.00000 37 3PX 0.00002 0.00015 0.00000 0.00000 0.00000 38 3PY 0.00006 0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00001 0.00006 0.00000 48 2PX -0.00009 -0.00043 -0.00002 0.00001 0.00000 49 2PY -0.00182 -0.00906 0.00004 0.00035 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 0.00002 -0.00004 0.00000 52 3PX -0.00043 -0.00055 0.00004 -0.00003 0.00000 53 3PY -0.00201 -0.00255 0.00004 0.00011 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX -0.00003 -0.00052 0.00000 0.00000 0.00000 56 4YY 0.00036 0.00072 0.00000 0.00004 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY -0.00005 -0.00017 0.00000 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 0.00009 -0.00002 0.00000 63 2PX -0.00183 -0.00896 0.00039 -0.00005 0.00000 64 2PY -0.00009 -0.00053 0.00004 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 0.00004 -0.00006 0.00000 67 3PX -0.00332 -0.00426 0.00009 -0.00008 0.00000 68 3PY 0.00088 0.00116 0.00015 0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX -0.00004 -0.00090 0.00003 0.00000 0.00000 71 4YY 0.00001 0.00037 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY 0.00029 0.00057 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00005 0.00072 0.00000 0.00000 0.00000 83 3PY 0.00005 0.00061 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00192 -0.00033 -0.00011 -0.00034 0.00000 92 2S 0.02938 0.00213 0.00134 0.00403 0.00000 93 2PX 0.02404 0.00936 0.00017 0.00293 0.00000 94 2PY 0.07212 0.02808 0.00293 0.00110 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 96 3S 0.04685 0.00343 0.00089 0.00268 0.00000 97 3PX 0.01780 0.01137 0.00066 0.00071 0.00000 98 3PY 0.05341 0.03411 0.00071 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 100 4XX -0.00076 -0.00051 0.00000 -0.00007 0.00000 101 4YY 0.00190 0.00168 -0.00003 0.00001 0.00000 102 4ZZ -0.00103 -0.00096 -0.00002 -0.00007 0.00000 103 4XY 0.00213 0.00029 -0.00001 0.00005 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00001 0.00006 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00127 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.21118 12 2S 0.14970 0.26855 13 3PX 0.00000 0.00000 0.00012 14 3PY 0.00000 0.00000 0.00000 0.00030 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 4 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 17 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00063 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX 0.00003 0.00036 0.00000 0.00000 0.00000 38 3PY 0.00008 0.00053 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00028 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00041 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX -0.00003 -0.00048 0.00000 0.00000 0.00000 53 3PY 0.00014 0.00137 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.00205 -0.00446 -0.00004 -0.00011 0.00000 62 2S 0.02886 0.03310 0.00039 0.00116 0.00000 63 2PX 0.02234 0.02406 0.00000 0.00088 0.00000 64 2PY 0.06702 0.07218 0.00088 0.00104 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 66 3S 0.03036 0.05217 0.00014 0.00043 0.00000 67 3PX 0.00559 0.00559 -0.00005 0.00011 0.00000 68 3PY 0.01678 0.01676 0.00011 -0.00004 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 70 4XX -0.00096 -0.00331 -0.00001 -0.00003 0.00000 71 4YY 0.00322 0.00490 -0.00002 0.00007 0.00000 72 4ZZ -0.00022 0.00021 -0.00001 -0.00002 0.00000 73 4XY 0.00384 0.00181 0.00000 0.00005 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 79 2PY -0.00013 -0.00702 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00000 0.00002 0.00000 82 3PX 0.00005 0.00018 -0.00001 0.00000 0.00000 83 3PY -0.00213 -0.01752 0.00000 0.00009 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00000 -0.00024 0.00000 0.00000 0.00000 86 4YY 0.00005 0.00073 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 93 2PX -0.00009 -0.00501 0.00000 0.00000 0.00000 94 2PY -0.00003 -0.00198 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 0.00003 -0.00001 0.00000 97 3PX -0.00110 -0.01132 0.00007 0.00001 0.00000 98 3PY -0.00098 -0.00602 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX 0.00001 0.00012 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00006 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.21647 17 2S 0.07939 0.07785 18 3PX 0.00000 0.00000 0.00105 19 3PY 0.00000 0.00000 0.00000 0.00056 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 21 5 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 22 2S -0.00090 -0.00221 -0.00001 -0.00008 0.00000 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 0.00001 0.00006 0.00000 33 2PX -0.00095 -0.00484 0.00008 0.00017 0.00000 34 2PY -0.00096 -0.00464 0.00004 0.00010 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 -0.00009 0.00007 0.00000 37 3PX 0.00008 0.00016 0.00001 0.00023 0.00000 38 3PY -0.00252 -0.00326 -0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX 0.00027 0.00126 0.00000 0.00000 0.00000 41 4YY -0.00017 -0.00125 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00016 0.00002 0.00002 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00009 0.00000 0.00000 0.00000 52 3PX 0.00009 0.00061 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 0.00001 0.00006 0.00000 63 2PX -0.00095 -0.00484 0.00008 0.00017 0.00000 64 2PY -0.00096 -0.00464 0.00004 0.00010 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 -0.00009 0.00007 0.00000 67 3PX 0.00008 0.00016 0.00001 0.00023 0.00000 68 3PY -0.00252 -0.00326 -0.00007 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX 0.00027 0.00126 0.00000 0.00000 0.00000 71 4YY -0.00017 -0.00125 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY 0.00016 0.00002 0.00002 0.00002 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 10 N 1S -0.00192 -0.00033 -0.00045 0.00000 0.00000 77 2S 0.02938 0.00213 0.00537 0.00000 0.00000 78 2PX 0.09615 0.03744 0.00449 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00264 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 3S 0.04685 0.00343 0.00357 0.00000 0.00000 82 3PX 0.07121 0.04548 0.00036 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00171 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 85 4XX 0.00430 0.00292 0.00006 0.00000 0.00000 86 4YY -0.00102 -0.00146 -0.00005 0.00000 0.00000 87 4ZZ -0.00103 -0.00096 -0.00010 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00010 0.00122 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00010 0.00122 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.21118 22 2S 0.14970 0.26855 23 3PX 0.00000 0.00000 0.00012 24 3PY 0.00000 0.00000 0.00000 0.00030 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 6 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 27 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 28 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00205 -0.00446 -0.00004 -0.00011 0.00000 32 2S 0.02886 0.03310 0.00039 0.00116 0.00000 33 2PX 0.02234 0.02406 0.00000 0.00088 0.00000 34 2PY 0.06702 0.07217 0.00088 0.00104 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 36 3S 0.03036 0.05217 0.00014 0.00043 0.00000 37 3PX 0.00559 0.00559 -0.00005 0.00011 0.00000 38 3PY 0.01678 0.01676 0.00011 -0.00004 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 40 4XX -0.00096 -0.00331 -0.00001 -0.00003 0.00000 41 4YY 0.00322 0.00490 -0.00002 0.00007 0.00000 42 4ZZ -0.00022 0.00021 -0.00001 -0.00002 0.00000 43 4XY 0.00384 0.00181 0.00000 0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00028 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00041 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX -0.00003 -0.00048 0.00000 0.00000 0.00000 53 3PY 0.00014 0.00137 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00063 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX 0.00003 0.00036 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00053 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 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 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 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 79 2PY -0.00013 -0.00702 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00000 0.00002 0.00000 82 3PX 0.00005 0.00018 -0.00001 0.00000 0.00000 83 3PY -0.00213 -0.01752 0.00000 0.00009 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00000 -0.00024 0.00000 0.00000 0.00000 86 4YY 0.00005 0.00073 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00006 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 108 2PX -0.00009 -0.00501 0.00000 0.00000 0.00000 109 2PY -0.00003 -0.00198 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 0.00003 -0.00001 0.00000 112 3PX -0.00110 -0.01132 0.00007 0.00001 0.00000 113 3PY -0.00098 -0.00602 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX 0.00001 0.00012 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.21647 27 2S 0.07939 0.07785 28 3PX 0.00000 0.00000 0.00068 29 3PY 0.00000 0.00000 0.00000 0.00093 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 0.00009 -0.00002 0.00000 33 2PX -0.00183 -0.00896 0.00039 -0.00005 0.00000 34 2PY -0.00009 -0.00053 0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 0.00004 -0.00006 0.00000 37 3PX -0.00332 -0.00426 0.00009 -0.00008 0.00000 38 3PY 0.00088 0.00116 0.00015 0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX -0.00004 -0.00090 0.00003 0.00000 0.00000 41 4YY 0.00001 0.00037 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00029 0.00057 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00001 0.00006 0.00000 48 2PX -0.00009 -0.00043 -0.00002 0.00001 0.00000 49 2PY -0.00182 -0.00906 0.00004 0.00035 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 0.00002 -0.00004 0.00000 52 3PX -0.00043 -0.00055 0.00004 -0.00003 0.00000 53 3PY -0.00201 -0.00255 0.00004 0.00011 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX -0.00003 -0.00052 0.00000 0.00000 0.00000 56 4YY 0.00036 0.00072 0.00000 0.00004 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY -0.00005 -0.00017 0.00000 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 B 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 0.00001 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00009 0.00000 0.00000 0.00000 67 3PX 0.00002 0.00015 0.00000 0.00000 0.00000 68 3PY 0.00006 0.00046 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 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00005 0.00072 0.00000 0.00000 0.00000 83 3PY 0.00005 0.00061 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00001 0.00006 0.00000 0.00000 0.00000 98 3PY 0.00010 0.00127 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00192 -0.00033 -0.00011 -0.00034 0.00000 107 2S 0.02938 0.00213 0.00134 0.00403 0.00000 108 2PX 0.02404 0.00936 0.00017 0.00293 0.00000 109 2PY 0.07212 0.02808 0.00293 0.00110 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 111 3S 0.04685 0.00343 0.00089 0.00268 0.00000 112 3PX 0.01780 0.01137 0.00066 0.00071 0.00000 113 3PY 0.05341 0.03411 0.00071 -0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 115 4XX -0.00076 -0.00051 0.00000 -0.00007 0.00000 116 4YY 0.00190 0.00168 -0.00003 0.00001 0.00000 117 4ZZ -0.00103 -0.00096 -0.00002 -0.00007 0.00000 118 4XY 0.00213 0.00029 -0.00001 0.00005 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.00228 0.20678 33 2PX 0.00000 0.00000 0.30493 34 2PY 0.00000 0.00000 0.00000 0.31592 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 36 3S -0.01752 0.09220 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.03428 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.02844 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 40 4XX -0.00187 0.00344 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00239 0.00000 0.00000 0.00000 42 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.00000 0.00000 47 2S 0.00000 -0.00037 -0.00130 -0.00008 0.00000 48 2PX 0.00001 -0.00077 -0.00180 0.00016 0.00000 49 2PY 0.00001 -0.00061 -0.00190 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 51 3S 0.00001 0.00026 -0.00253 -0.00079 0.00000 52 3PX 0.00010 0.00254 0.00402 -0.00034 0.00000 53 3PY 0.00005 -0.00103 -0.00556 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 55 4XX 0.00000 0.00016 0.00059 0.00007 0.00000 56 4YY 0.00000 -0.00006 -0.00022 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00021 0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 61 9 B 1S 0.00000 0.00000 0.00000 0.00002 0.00000 62 2S 0.00000 -0.00037 0.00000 -0.00138 0.00000 63 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 64 2PY 0.00002 -0.00138 0.00000 -0.00354 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 0.00000 -0.00331 0.00000 67 3PX 0.00000 0.00000 -0.00179 0.00000 0.00000 68 3PY 0.00015 0.00152 0.00000 -0.00009 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 -0.00002 0.00000 -0.00008 0.00000 71 4YY 0.00000 0.00015 0.00000 0.00083 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 73 4XY 0.00000 0.00000 -0.00005 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 0.00009 76 10 N 1S 0.00000 -0.00057 -0.00064 -0.00233 0.00000 77 2S -0.00025 0.00832 0.00829 0.03023 0.00000 78 2PX -0.00036 0.00673 -0.00046 0.01994 0.00000 79 2PY -0.00124 0.02456 0.02218 0.04518 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 81 3S -0.00284 0.01759 0.00791 0.04194 0.00000 82 3PX -0.00212 0.01014 -0.00450 0.01215 0.00000 83 3PY -0.00541 0.03208 0.01207 0.01652 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 85 4XX 0.00002 -0.00056 -0.00036 -0.00053 0.00000 86 4YY -0.00008 0.00104 0.00128 -0.00105 0.00000 87 4ZZ 0.00000 -0.00020 -0.00005 -0.00037 0.00000 88 4XY -0.00004 0.00044 0.00002 0.00080 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 2PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 94 2PY 0.00000 -0.00002 -0.00004 -0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S 0.00001 -0.00086 -0.00039 -0.00118 0.00000 97 3PX 0.00000 -0.00021 0.00037 -0.00100 0.00000 98 3PY 0.00001 -0.00062 -0.00100 0.00021 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.00057 -0.00297 0.00000 0.00000 107 2S -0.00025 0.00832 0.03847 0.00006 0.00000 108 2PX -0.00160 0.03124 0.08473 0.00004 0.00000 109 2PY 0.00000 0.00005 0.00018 0.00189 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 111 3S -0.00284 0.01759 0.04960 0.00024 0.00000 112 3PX -0.00755 0.04222 0.03734 0.00009 0.00000 113 3PY 0.00002 0.00000 0.00009 -0.00128 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 115 4XX -0.00010 0.00141 -0.00010 0.00000 0.00000 116 4YY 0.00000 -0.00050 -0.00123 0.00000 0.00000 117 4ZZ 0.00000 -0.00020 -0.00042 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00002 0.00147 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.07624 37 3PX 0.00000 0.02057 38 3PY 0.00000 0.00000 0.02302 39 3PZ 0.00000 0.00000 0.00000 0.03349 40 4XX 0.00014 0.00000 0.00000 0.00000 0.00350 41 4YY 0.00241 0.00000 0.00000 0.00000 -0.00088 42 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00001 0.00013 0.00002 0.00000 0.00000 47 2S 0.00026 -0.00027 0.00178 0.00000 -0.00003 48 2PX -0.00244 -0.00210 0.00261 0.00000 0.00012 49 2PY -0.00087 -0.00261 0.00021 0.00000 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 51 3S 0.00338 -0.00002 0.00030 0.00000 -0.00021 52 3PX 0.00044 0.00001 -0.00110 0.00000 0.00053 53 3PY -0.00016 -0.00304 -0.00055 0.00000 -0.00044 54 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 55 4XX 0.00035 0.00035 -0.00022 0.00000 0.00003 56 4YY -0.00027 -0.00029 0.00013 0.00000 0.00000 57 4ZZ 0.00003 0.00003 -0.00010 0.00000 0.00000 58 4XY -0.00001 -0.00005 0.00004 0.00000 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 61 9 B 1S 0.00001 0.00000 0.00015 0.00000 0.00000 62 2S 0.00026 0.00000 0.00152 0.00000 -0.00002 63 2PX 0.00000 -0.00179 0.00000 0.00000 0.00000 64 2PY -0.00331 0.00000 -0.00009 0.00000 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 0.00000 0.00028 0.00000 -0.00010 67 3PX 0.00000 -0.00291 0.00000 0.00000 0.00000 68 3PY 0.00028 0.00000 -0.00177 0.00000 -0.00019 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX -0.00010 0.00000 -0.00019 0.00000 0.00000 71 4YY 0.00018 0.00000 0.00039 0.00000 -0.00001 72 4ZZ 0.00003 0.00000 -0.00007 0.00000 0.00000 73 4XY 0.00000 -0.00025 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 0.00024 0.00000 76 10 N 1S 0.00020 0.00006 0.00018 0.00000 0.00004 77 2S -0.00369 -0.00084 -0.00159 0.00000 -0.00072 78 2PX 0.00363 0.00055 0.00260 0.00000 0.00008 79 2PY 0.00732 0.00830 -0.00003 0.00000 -0.00039 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00959 -0.00198 -0.00368 0.00000 -0.00148 82 3PX 0.00666 0.00019 0.00212 0.00000 -0.00079 83 3PY 0.01108 0.00783 0.00028 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 85 4XX -0.00076 -0.00009 -0.00014 0.00000 0.00006 86 4YY 0.00124 0.00027 -0.00010 0.00000 -0.00012 87 4ZZ 0.00015 0.00001 0.00025 0.00000 -0.00001 88 4XY 0.00005 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 91 11 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S -0.00001 -0.00009 -0.00027 0.00000 0.00000 93 2PX -0.00007 -0.00015 0.00007 0.00000 0.00000 94 2PY -0.00021 0.00007 -0.00085 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 96 3S -0.00159 -0.00013 -0.00040 0.00000 -0.00001 97 3PX -0.00034 -0.00003 -0.00043 0.00000 0.00003 98 3PY -0.00103 -0.00043 -0.00101 0.00000 -0.00006 99 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 100 4XX 0.00003 0.00003 -0.00004 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00011 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 103 4XY -0.00002 0.00001 0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 12 N 1S 0.00020 0.00024 0.00000 0.00000 -0.00059 107 2S -0.00370 -0.00245 0.00002 0.00000 0.00795 108 2PX 0.01101 0.00407 -0.00032 0.00000 0.00974 109 2PY -0.00006 0.00002 0.00765 0.00000 -0.00002 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 -0.00569 0.00004 0.00000 0.01051 112 3PX 0.01789 0.00108 -0.00035 0.00000 0.00526 113 3PY -0.00014 -0.00001 0.00969 0.00000 -0.00002 114 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 115 4XX 0.00100 -0.00001 -0.00001 0.00000 -0.00010 116 4YY -0.00048 -0.00013 0.00000 0.00000 -0.00014 117 4ZZ 0.00015 0.00026 0.00000 0.00000 -0.00012 118 4XY 0.00001 0.00000 0.00007 0.00000 0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00350 42 4ZZ 0.00000 0.00100 43 4XY 0.00000 0.00000 0.00347 44 4XZ 0.00000 0.00000 0.00000 0.00145 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00001 0.00013 0.00000 0.00000 48 2PX 0.00004 0.00000 0.00036 0.00000 0.00000 49 2PY 0.00003 0.00001 0.00017 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00010 -0.00001 51 3S 0.00013 0.00003 0.00015 0.00000 0.00000 52 3PX -0.00042 -0.00013 0.00006 0.00000 0.00000 53 3PY 0.00021 0.00006 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00027 -0.00003 55 4XX -0.00001 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00015 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 64 2PY 0.00083 0.00001 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 66 3S 0.00018 0.00003 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 68 3PY 0.00039 -0.00007 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00011 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 -0.00001 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 0.00001 76 10 N 1S -0.00034 0.00000 -0.00029 0.00000 0.00000 77 2S 0.00476 -0.00029 0.00335 0.00000 0.00000 78 2PX 0.00533 -0.00015 0.00001 0.00000 0.00000 79 2PY 0.00104 -0.00056 0.00608 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00106 0.00323 81 3S 0.00624 -0.00143 0.00254 0.00000 0.00000 82 3PX 0.00364 -0.00044 -0.00001 0.00000 0.00000 83 3PY 0.00035 -0.00156 0.00109 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00137 0.00376 85 4XX -0.00039 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00015 -0.00001 -0.00018 0.00000 0.00000 87 4ZZ -0.00004 0.00001 -0.00006 0.00000 0.00000 88 4XY -0.00008 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00002 0.00000 0.00000 0.00000 97 3PX -0.00011 0.00001 0.00002 0.00000 0.00000 98 3PY 0.00005 0.00002 -0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00060 -0.00029 0.00005 0.00000 0.00000 108 2PX -0.00146 -0.00072 0.00005 0.00000 0.00000 109 2PY 0.00001 0.00000 0.00384 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00429 0.00000 111 3S -0.00322 -0.00143 0.00001 0.00000 0.00000 112 3PX -0.00377 -0.00200 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00282 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00514 -0.00001 115 4XX 0.00004 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.00228 0.20678 48 2PX 0.00000 0.00000 0.32142 49 2PY 0.00000 0.00000 0.00000 0.29944 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 51 3S -0.01752 0.09220 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.02552 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.03721 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 55 4XX -0.00188 0.00186 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00396 0.00000 0.00000 0.00000 57 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 62 2S 0.00000 -0.00037 -0.00077 -0.00061 0.00000 63 2PX 0.00001 -0.00130 -0.00180 -0.00190 0.00000 64 2PY 0.00000 -0.00008 0.00016 -0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00244 -0.00087 0.00000 67 3PX 0.00013 -0.00027 -0.00210 -0.00261 0.00000 68 3PY 0.00002 0.00178 0.00261 0.00021 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 -0.00003 0.00012 -0.00002 0.00000 71 4YY 0.00000 0.00003 0.00004 0.00003 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 73 4XY 0.00000 0.00013 0.00036 0.00017 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 78 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00001 -0.00086 -0.00158 0.00000 0.00000 82 3PX 0.00001 -0.00083 -0.00087 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.00055 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.00057 -0.00085 -0.00212 0.00000 92 2S -0.00025 0.00832 0.01103 0.02750 0.00000 93 2PX -0.00044 0.00896 0.00051 0.02548 0.00000 94 2PY -0.00116 0.02233 0.02312 0.03773 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 96 3S -0.00284 0.01759 0.01726 0.03259 0.00000 97 3PX -0.00163 0.01097 -0.00512 0.01440 0.00000 98 3PY -0.00590 0.03125 0.01449 0.01248 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 100 4XX 0.00000 -0.00007 -0.00045 0.00008 0.00000 101 4YY -0.00001 0.00025 0.00109 -0.00144 0.00000 102 4ZZ 0.00000 -0.00020 -0.00017 -0.00025 0.00000 103 4XY -0.00009 0.00075 -0.00003 0.00092 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 106 12 N 1S 0.00000 -0.00057 -0.00085 -0.00212 0.00000 107 2S -0.00025 0.00832 0.01103 0.02750 0.00000 108 2PX -0.00044 0.00896 0.00051 0.02548 0.00000 109 2PY -0.00116 0.02233 0.02312 0.03773 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 111 3S -0.00284 0.01759 0.01726 0.03259 0.00000 112 3PX -0.00163 0.01097 -0.00512 0.01440 0.00000 113 3PY -0.00590 0.03125 0.01449 0.01248 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 115 4XX 0.00000 -0.00007 -0.00045 0.00008 0.00000 116 4YY -0.00001 0.00025 0.00109 -0.00144 0.00000 117 4ZZ 0.00000 -0.00020 -0.00017 -0.00025 0.00000 118 4XY -0.00009 0.00075 -0.00003 0.00092 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 51 52 53 54 55 51 3S 0.07624 52 3PX 0.00000 0.02424 53 3PY 0.00000 0.00000 0.01934 54 3PZ 0.00000 0.00000 0.00000 0.03349 55 4XX 0.00355 0.00000 0.00000 0.00000 0.00281 56 4YY -0.00100 0.00000 0.00000 0.00000 -0.00065 57 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00001 0.00010 0.00005 0.00000 0.00000 62 2S 0.00026 0.00254 -0.00103 0.00000 0.00016 63 2PX -0.00253 0.00402 -0.00556 0.00000 0.00059 64 2PY -0.00079 -0.00034 0.00000 0.00000 0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 0.00044 -0.00016 0.00000 0.00035 67 3PX -0.00002 0.00001 -0.00304 0.00000 0.00035 68 3PY 0.00030 -0.00110 -0.00055 0.00000 -0.00022 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX -0.00021 0.00053 -0.00044 0.00000 0.00003 71 4YY 0.00013 -0.00042 0.00021 0.00000 -0.00001 72 4ZZ 0.00003 -0.00013 0.00006 0.00000 0.00000 73 4XY 0.00015 0.00006 0.00001 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 10 N 1S 0.00000 0.00002 0.00000 0.00000 0.00000 77 2S -0.00001 -0.00036 0.00000 0.00000 0.00000 78 2PX -0.00028 -0.00112 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00027 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 81 3S -0.00159 -0.00053 0.00000 0.00000 0.00000 82 3PX -0.00138 -0.00193 0.00000 0.00000 -0.00006 83 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 85 4XX -0.00003 0.00017 0.00000 0.00000 0.00000 86 4YY 0.00004 -0.00004 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00020 0.00006 0.00018 0.00000 0.00000 92 2S -0.00370 -0.00036 -0.00208 0.00000 -0.00005 93 2PX 0.00179 0.00409 0.00614 0.00000 -0.00013 94 2PY 0.00916 0.00010 0.00108 0.00000 0.00065 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00959 -0.00081 -0.00485 0.00000 -0.00082 97 3PX 0.00207 0.00745 0.00513 0.00000 -0.00112 98 3PY 0.01568 -0.00092 -0.00124 0.00000 0.00066 99 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 100 4XX 0.00042 -0.00006 0.00015 0.00000 0.00004 101 4YY -0.00009 -0.00012 -0.00009 0.00000 -0.00016 102 4ZZ 0.00015 0.00012 0.00013 0.00000 0.00001 103 4XY 0.00020 0.00003 0.00001 0.00000 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 106 12 N 1S 0.00020 0.00006 0.00018 0.00000 0.00000 107 2S -0.00369 -0.00036 -0.00208 0.00000 -0.00005 108 2PX 0.00179 0.00409 0.00614 0.00000 -0.00013 109 2PY 0.00916 0.00010 0.00108 0.00000 0.00065 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 -0.00081 -0.00485 0.00000 -0.00082 112 3PX 0.00207 0.00745 0.00513 0.00000 -0.00112 113 3PY 0.01568 -0.00092 -0.00124 0.00000 0.00066 114 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 115 4XX 0.00042 -0.00006 0.00015 0.00000 0.00004 116 4YY -0.00009 -0.00012 -0.00009 0.00000 -0.00016 117 4ZZ 0.00015 0.00012 0.00013 0.00000 0.00001 118 4XY 0.00020 0.00003 0.00001 0.00000 0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 56 57 58 59 60 56 4YY 0.00280 57 4ZZ -0.00021 0.00100 58 4XY 0.00000 0.00000 0.00440 59 4XZ 0.00000 0.00000 0.00000 0.00066 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00006 0.00001 0.00003 0.00000 0.00000 63 2PX -0.00022 0.00002 0.00021 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00004 0.00005 66 3S -0.00027 0.00003 -0.00001 0.00000 0.00000 67 3PX -0.00029 0.00003 -0.00005 0.00000 0.00000 68 3PY 0.00013 -0.00010 0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00009 0.00015 70 4XX 0.00000 0.00000 0.00004 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 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00002 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00021 0.00000 -0.00038 0.00000 0.00000 92 2S 0.00303 -0.00029 0.00442 0.00000 0.00000 93 2PX 0.00443 -0.00021 0.00019 0.00000 0.00000 94 2PY 0.00059 -0.00051 0.00644 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00109 0.00320 96 3S 0.00519 -0.00143 0.00294 0.00000 0.00000 97 3PX 0.00326 -0.00056 -0.00005 0.00000 0.00000 98 3PY 0.00050 -0.00143 0.00103 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00119 0.00394 100 4XX -0.00023 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00013 -0.00001 -0.00031 0.00000 0.00000 102 4ZZ -0.00008 0.00001 -0.00004 0.00000 0.00000 103 4XY -0.00007 -0.00002 0.00005 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 105 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00002 106 12 N 1S -0.00021 0.00000 -0.00038 0.00000 0.00000 107 2S 0.00303 -0.00029 0.00442 0.00000 0.00000 108 2PX 0.00443 -0.00021 0.00019 0.00000 0.00000 109 2PY 0.00059 -0.00051 0.00644 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00109 0.00320 111 3S 0.00519 -0.00143 0.00294 0.00000 0.00000 112 3PX 0.00326 -0.00056 -0.00005 0.00000 0.00000 113 3PY 0.00050 -0.00143 0.00103 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00119 0.00394 115 4XX -0.00023 0.00001 0.00000 0.00000 0.00000 116 4YY 0.00013 -0.00001 -0.00031 0.00000 0.00000 117 4ZZ -0.00008 0.00001 -0.00004 0.00000 0.00000 118 4XY -0.00007 -0.00002 0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00002 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.00228 0.20678 63 2PX 0.00000 0.00000 0.30493 64 2PY 0.00000 0.00000 0.00000 0.31592 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 66 3S -0.01752 0.09220 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.03429 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.02844 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 70 4XX -0.00187 0.00344 0.00000 0.00000 0.00000 71 4YY -0.00187 0.00239 0.00000 0.00000 0.00000 72 4ZZ -0.00121 -0.00919 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 10 N 1S 0.00000 -0.00057 -0.00064 -0.00233 0.00000 77 2S -0.00025 0.00832 0.00829 0.03023 0.00000 78 2PX -0.00036 0.00673 -0.00046 0.01994 0.00000 79 2PY -0.00124 0.02456 0.02218 0.04518 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 81 3S -0.00284 0.01759 0.00791 0.04194 0.00000 82 3PX -0.00212 0.01014 -0.00450 0.01215 0.00000 83 3PY -0.00541 0.03208 0.01207 0.01652 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 85 4XX 0.00002 -0.00056 -0.00036 -0.00053 0.00000 86 4YY -0.00008 0.00104 0.00128 -0.00105 0.00000 87 4ZZ 0.00000 -0.00020 -0.00005 -0.00037 0.00000 88 4XY -0.00004 0.00044 0.00002 0.00080 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 91 11 N 1S 0.00000 -0.00057 -0.00297 0.00000 0.00000 92 2S -0.00025 0.00832 0.03847 0.00006 0.00000 93 2PX -0.00160 0.03124 0.08473 0.00004 0.00000 94 2PY 0.00000 0.00005 0.00018 0.00189 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 96 3S -0.00284 0.01759 0.04960 0.00024 0.00000 97 3PX -0.00755 0.04222 0.03734 0.00009 0.00000 98 3PY 0.00002 0.00000 0.00009 -0.00128 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 100 4XX -0.00010 0.00141 -0.00010 0.00000 0.00000 101 4YY 0.00000 -0.00050 -0.00123 0.00000 0.00000 102 4ZZ 0.00000 -0.00020 -0.00042 0.00000 0.00000 103 4XY 0.00000 0.00002 0.00002 0.00147 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 108 2PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 109 2PY 0.00000 -0.00002 -0.00004 -0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3S 0.00001 -0.00086 -0.00039 -0.00118 0.00000 112 3PX 0.00000 -0.00021 0.00037 -0.00100 0.00000 113 3PY 0.00001 -0.00062 -0.00100 0.00021 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.07624 67 3PX 0.00000 0.02057 68 3PY 0.00000 0.00000 0.02302 69 3PZ 0.00000 0.00000 0.00000 0.03349 70 4XX 0.00014 0.00000 0.00000 0.00000 0.00350 71 4YY 0.00241 0.00000 0.00000 0.00000 -0.00088 72 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00014 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 10 N 1S 0.00020 0.00006 0.00018 0.00000 0.00004 77 2S -0.00370 -0.00084 -0.00159 0.00000 -0.00072 78 2PX 0.00363 0.00055 0.00260 0.00000 0.00008 79 2PY 0.00732 0.00830 -0.00003 0.00000 -0.00039 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00959 -0.00198 -0.00368 0.00000 -0.00148 82 3PX 0.00666 0.00019 0.00211 0.00000 -0.00079 83 3PY 0.01108 0.00783 0.00028 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 85 4XX -0.00076 -0.00009 -0.00014 0.00000 0.00006 86 4YY 0.00124 0.00027 -0.00010 0.00000 -0.00012 87 4ZZ 0.00015 0.00001 0.00025 0.00000 -0.00001 88 4XY 0.00005 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 91 11 N 1S 0.00020 0.00024 0.00000 0.00000 -0.00059 92 2S -0.00369 -0.00245 0.00002 0.00000 0.00795 93 2PX 0.01101 0.00407 -0.00032 0.00000 0.00974 94 2PY -0.00006 0.00002 0.00765 0.00000 -0.00002 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00959 -0.00569 0.00004 0.00000 0.01051 97 3PX 0.01789 0.00108 -0.00035 0.00000 0.00526 98 3PY -0.00014 -0.00001 0.00969 0.00000 -0.00002 99 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 100 4XX 0.00100 -0.00001 -0.00001 0.00000 -0.00010 101 4YY -0.00048 -0.00013 0.00000 0.00000 -0.00014 102 4ZZ 0.00015 0.00026 0.00000 0.00000 -0.00012 103 4XY 0.00001 0.00000 0.00007 0.00000 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 107 2S -0.00001 -0.00009 -0.00027 0.00000 0.00000 108 2PX -0.00007 -0.00015 0.00007 0.00000 0.00000 109 2PY -0.00021 0.00007 -0.00085 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 111 3S -0.00159 -0.00013 -0.00040 0.00000 -0.00001 112 3PX -0.00034 -0.00003 -0.00043 0.00000 0.00003 113 3PY -0.00103 -0.00043 -0.00101 0.00000 -0.00006 114 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 115 4XX 0.00003 0.00003 -0.00004 0.00000 0.00000 116 4YY 0.00000 -0.00002 0.00011 0.00000 0.00000 117 4ZZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 118 4XY -0.00002 0.00001 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 71 72 73 74 75 71 4YY 0.00350 72 4ZZ 0.00000 0.00100 73 4XY 0.00000 0.00000 0.00347 74 4XZ 0.00000 0.00000 0.00000 0.00145 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 76 10 N 1S -0.00034 0.00000 -0.00029 0.00000 0.00000 77 2S 0.00477 -0.00029 0.00335 0.00000 0.00000 78 2PX 0.00533 -0.00015 0.00001 0.00000 0.00000 79 2PY 0.00104 -0.00056 0.00608 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00106 0.00323 81 3S 0.00624 -0.00143 0.00254 0.00000 0.00000 82 3PX 0.00364 -0.00044 -0.00001 0.00000 0.00000 83 3PY 0.00035 -0.00156 0.00109 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00137 0.00376 85 4XX -0.00039 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00015 -0.00001 -0.00018 0.00000 0.00000 87 4ZZ -0.00004 0.00001 -0.00006 0.00000 0.00000 88 4XY -0.00008 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00060 -0.00029 0.00005 0.00000 0.00000 93 2PX -0.00146 -0.00072 0.00005 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00384 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00429 0.00000 96 3S -0.00322 -0.00143 0.00001 0.00000 0.00000 97 3PX -0.00377 -0.00200 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00282 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00514 -0.00001 100 4XX 0.00004 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 0.00002 0.00000 0.00000 0.00000 112 3PX -0.00011 0.00001 0.00002 0.00000 0.00000 113 3PY 0.00005 0.00002 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.02568 0.38289 78 2PX 0.00000 0.00000 0.49045 79 2PY 0.00000 0.00000 0.00000 0.55383 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.03114 0.30356 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11139 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.11816 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 85 4XX -0.00072 -0.00345 0.00000 0.00000 0.00000 86 4YY -0.00077 -0.00293 0.00000 0.00000 0.00000 87 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 93 2PX 0.00000 -0.00002 -0.00006 -0.00002 0.00000 94 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00001 -0.00031 -0.00153 0.00029 0.00000 97 3PX 0.00003 -0.00077 -0.00185 0.00085 0.00000 98 3PY 0.00002 -0.00034 -0.00039 -0.00022 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 100 4XX 0.00000 0.00000 0.00002 0.00001 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 108 2PX 0.00000 -0.00002 -0.00006 -0.00002 0.00000 109 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00153 0.00029 0.00000 112 3PX 0.00003 -0.00077 -0.00185 0.00085 0.00000 113 3PY 0.00002 -0.00034 -0.00039 -0.00022 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00000 0.00002 0.00001 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.41248 82 3PX 0.00000 0.09538 83 3PY 0.00000 0.00000 0.09707 84 3PZ 0.00000 0.00000 0.00000 0.32852 85 4XX -0.00302 0.00000 0.00000 0.00000 0.00093 86 4YY -0.00363 0.00000 0.00000 0.00000 -0.00011 87 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00001 0.00004 0.00001 0.00000 0.00000 92 2S -0.00031 -0.00089 -0.00021 0.00000 0.00001 93 2PX -0.00033 -0.00108 0.00054 0.00000 0.00003 94 2PY -0.00091 -0.00070 -0.00036 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 96 3S -0.00109 -0.00512 0.00116 0.00000 0.00020 97 3PX -0.00082 -0.00334 0.00306 0.00000 0.00034 98 3PY -0.00314 -0.00155 -0.00024 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 100 4XX 0.00012 0.00018 0.00005 0.00000 0.00000 101 4YY 0.00001 0.00004 0.00000 0.00000 0.00000 102 4ZZ -0.00001 -0.00001 -0.00003 0.00000 0.00000 103 4XY 0.00013 0.00009 0.00007 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 12 N 1S 0.00001 0.00004 0.00001 0.00000 0.00000 107 2S -0.00031 -0.00089 -0.00021 0.00000 0.00001 108 2PX -0.00033 -0.00108 0.00054 0.00000 0.00003 109 2PY -0.00091 -0.00070 -0.00036 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00512 0.00116 0.00000 0.00020 112 3PX -0.00082 -0.00334 0.00306 0.00000 0.00034 113 3PY -0.00314 -0.00155 -0.00024 0.00000 0.00002 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00012 0.00018 0.00005 0.00000 0.00000 116 4YY 0.00001 0.00004 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00001 -0.00003 0.00000 0.00000 118 4XY 0.00013 0.00009 0.00007 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 86 87 88 89 90 86 4YY 0.00075 87 4ZZ 0.00012 0.00060 88 4XY 0.00000 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00004 -0.00001 0.00010 0.00000 0.00000 97 3PX -0.00013 -0.00004 0.00015 0.00000 0.00000 98 3PY 0.00004 0.00001 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00005 0.00007 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00004 -0.00001 0.00010 0.00000 0.00000 112 3PX -0.00013 -0.00004 0.00015 0.00000 0.00000 113 3PY 0.00004 0.00001 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00005 0.00007 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.02568 0.38289 93 2PX 0.00000 0.00000 0.53799 94 2PY 0.00000 0.00000 0.00000 0.50630 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.03114 0.30356 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.11647 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.11308 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 100 4XX -0.00076 -0.00306 0.00000 0.00000 0.00000 101 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 102 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00003 0.00000 -0.00011 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 0.00000 -0.00124 0.00000 112 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 113 3PY 0.00005 -0.00111 0.00000 -0.00198 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.41248 97 3PX 0.00000 0.09665 98 3PY 0.00000 0.00000 0.09580 99 3PZ 0.00000 0.00000 0.00000 0.32852 100 4XX -0.00348 0.00000 0.00000 0.00000 0.00049 101 4YY -0.00317 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00000 0.00005 0.00000 0.00000 107 2S -0.00031 0.00000 -0.00111 0.00000 0.00000 108 2PX 0.00000 0.00038 0.00000 0.00000 0.00000 109 2PY -0.00124 0.00000 -0.00198 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 0.00000 -0.00396 0.00000 -0.00005 112 3PX 0.00000 0.00207 0.00000 0.00000 0.00000 113 3PY -0.00396 0.00000 -0.00414 0.00000 -0.00009 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX -0.00005 0.00000 -0.00009 0.00000 0.00000 116 4YY 0.00031 0.00000 0.00055 0.00000 0.00000 117 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 118 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 101 102 103 104 105 101 4YY 0.00058 102 4ZZ 0.00005 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00031 -0.00001 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 113 3PY 0.00055 -0.00004 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.53799 109 2PY 0.00000 0.00000 0.00000 0.50629 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11647 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11308 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00076 -0.00306 0.00000 0.00000 0.00000 116 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41248 112 3PX 0.00000 0.09665 113 3PY 0.00000 0.00000 0.09580 114 3PZ 0.00000 0.00000 0.00000 0.32852 115 4XX -0.00348 0.00000 0.00000 0.00000 0.00049 116 4YY -0.00317 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00058 117 4ZZ 0.00005 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00513 4 3PY 0.00042 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20147 8 3PX 0.00807 9 3PY 0.01221 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00160 14 3PY 0.00395 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20147 18 3PX 0.01428 19 3PY 0.00600 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00160 24 3PY 0.00395 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20147 28 3PX 0.00807 29 3PY 0.01221 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.61130 34 2PY 0.63447 35 2PZ 0.25162 36 3S 0.24549 37 3PX 0.05926 38 3PY 0.09913 39 3PZ 0.16730 40 4XX 0.02927 41 4YY 0.02597 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.01361 45 4YZ 0.00820 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.64605 49 2PY 0.59972 50 2PZ 0.25162 51 3S 0.24549 52 3PX 0.11907 53 3PY 0.03932 54 3PZ 0.16730 55 4XX 0.02267 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.03307 59 4XZ 0.00549 60 4YZ 0.01631 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.61130 64 2PY 0.63447 65 2PZ 0.25162 66 3S 0.24549 67 3PX 0.05926 68 3PY 0.09913 69 3PZ 0.16730 70 4XX 0.02927 71 4YY 0.02597 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.01361 75 4YZ 0.00820 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.80676 79 2PY 0.88744 80 2PZ 0.86380 81 3S 0.79863 82 3PX 0.35004 83 3PY 0.33532 84 3PZ 0.68627 85 4XX -0.00372 86 4YY -0.00295 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00056 90 4YZ 0.00113 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.86727 94 2PY 0.82693 95 2PZ 0.86380 96 3S 0.79863 97 3PX 0.33900 98 3PY 0.34636 99 3PZ 0.68627 100 4XX -0.00505 101 4YY -0.00543 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00099 105 4YZ 0.00070 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.86727 109 2PY 0.82693 110 2PZ 0.86380 111 3S 0.79863 112 3PX 0.33900 113 3PY 0.34636 114 3PZ 0.68627 115 4XX -0.00505 116 4YY -0.00543 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00099 120 4YZ 0.00070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779581 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455292 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779581 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455292 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779581 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455292 7 B 0.002907 0.000832 0.002907 -0.030043 0.383124 -0.030042 8 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 9 B 0.002907 -0.030043 0.383124 -0.030042 0.002907 0.000832 10 N -0.000062 0.002242 -0.037326 0.356189 -0.037326 0.002242 11 N -0.037326 0.356189 -0.037326 0.002242 -0.000062 0.002242 12 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356189 7 8 9 10 11 12 1 H 0.002907 0.383124 0.002907 -0.000062 -0.037326 -0.037326 2 H 0.000832 -0.030042 -0.030043 0.002242 0.356189 0.002242 3 H 0.002907 0.002907 0.383124 -0.037326 -0.037326 -0.000062 4 H -0.030043 0.000832 -0.030042 0.356189 0.002242 0.002242 5 H 0.383124 0.002907 0.002907 -0.037326 -0.000062 -0.037326 6 H -0.030042 -0.030043 0.000832 0.002242 0.002242 0.356189 7 B 3.477662 -0.009026 -0.009026 0.460180 -0.017041 0.460174 8 B -0.009026 3.477662 -0.009026 -0.017041 0.460174 0.460180 9 B -0.009026 -0.009026 3.477662 0.460174 0.460180 -0.017041 10 N 0.460180 -0.017041 0.460174 6.335051 -0.026637 -0.026637 11 N -0.017041 0.460174 0.460180 -0.026637 6.335051 -0.026637 12 N 0.460174 0.460180 -0.017041 -0.026637 -0.026637 6.335051 Mulliken charges: 1 1 H -0.086727 2 H 0.250385 3 H -0.086727 4 H 0.250385 5 H -0.086727 6 H 0.250385 7 B 0.307392 8 B 0.307392 9 B 0.307392 10 N -0.471050 11 N -0.471050 12 N -0.471050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220665 8 B 0.220665 9 B 0.220665 10 N -0.220665 11 N -0.220665 12 N -0.220665 APT charges: 1 1 H -0.206396 2 H 0.188877 3 H -0.206394 4 H 0.188873 5 H -0.206394 6 H 0.188877 7 B 0.837966 8 B 0.837984 9 B 0.837966 10 N -0.820448 11 N -0.820456 12 N -0.820456 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631572 8 B 0.631588 9 B 0.631572 10 N -0.631575 11 N -0.631579 12 N -0.631579 Electronic spatial extent (au): = 476.2633 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= -33.2433 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3918 YYY= 0.0000 ZZZ= 0.0000 XYY= -14.3918 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8715 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7558 YYZZ= -61.7558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977428787475D+02 E-N=-9.594879625417D+02 KE= 2.403795852740D+02 Symmetry A' KE= 2.321916047899D+02 Symmetry A" KE= 8.187980484094D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315468 21.954832 2 (E')--O -14.315468 21.954832 3 (A')--O -14.315465 21.954764 4 (A')--O -6.746803 10.796651 5 (E')--O -6.746795 10.794927 6 (E')--O -6.746795 10.794927 7 (A')--O -0.888516 1.824986 8 (E')--O -0.835123 1.979205 9 (E')--O -0.835123 1.979205 10 (A')--O -0.551322 1.276467 11 (E')--O -0.524546 1.473064 12 (E')--O -0.524546 1.473064 13 (E')--O -0.434001 1.481284 14 (E')--O -0.434001 1.481284 15 (A')--O -0.431976 1.596570 16 (A')--O -0.386488 0.902869 17 (A")--O -0.361298 1.143108 18 (E')--O -0.319947 1.188437 19 (E')--O -0.319947 1.188437 20 (E")--O -0.275907 1.475441 21 (E")--O -0.275907 1.475441 22 (E")--V 0.024217 1.052948 23 (E")--V 0.024217 1.052948 24 (A')--V 0.089522 1.039943 25 (E')--V 0.118242 1.085607 26 (E')--V 0.118242 1.085607 27 (A")--V 0.124945 1.392383 28 (A')--V 0.169001 1.091877 29 (E')--V 0.196430 1.111784 30 (E')--V 0.196430 1.111784 31 (A')--V 0.242527 0.752743 32 (E')--V 0.271827 1.069801 33 (E')--V 0.271827 1.069801 34 (A')--V 0.286953 1.027073 35 (E')--V 0.345613 1.607849 36 (E')--V 0.345613 1.607849 37 (A")--V 0.421029 1.588804 38 (E')--V 0.454979 1.253639 39 (E')--V 0.454979 1.253639 40 (E")--V 0.479114 1.517023 41 (E")--V 0.479114 1.517023 42 (A')--V 0.500840 1.391350 43 (E')--V 0.553031 2.133033 44 (E')--V 0.553031 2.133033 45 (A')--V 0.636733 3.007783 46 (A')--V 0.670097 2.913792 47 (E')--V 0.763918 2.073330 48 (E')--V 0.763918 2.073330 49 (E")--V 0.790181 2.857762 50 (E")--V 0.790181 2.857762 51 (E')--V 0.838021 2.552400 52 (E')--V 0.838021 2.552400 53 (A')--V 0.874259 1.927087 54 (A")--V 0.880274 2.876440 55 (A')--V 0.884946 2.846428 56 (E')--V 0.889111 2.602044 57 (E')--V 0.889111 2.602044 58 (A')--V 1.020899 2.261564 59 (E')--V 1.072192 2.407028 60 (E')--V 1.072192 2.407028 61 (A")--V 1.093471 2.039153 62 (A')--V 1.110818 2.632560 63 (A")--V 1.129027 2.032554 64 (E")--V 1.209577 2.101116 65 (E")--V 1.209577 2.101116 66 (E')--V 1.247118 2.313110 67 (E')--V 1.247118 2.313110 68 (E")--V 1.308543 2.291378 69 (E")--V 1.308543 2.291378 70 (A')--V 1.310274 2.176813 71 (E')--V 1.421703 2.745391 72 (E')--V 1.421703 2.745391 73 (A')--V 1.498514 2.514566 74 (A')--V 1.662680 3.325405 75 (E')--V 1.744713 3.159518 76 (E')--V 1.744713 3.159518 77 (E')--V 1.802647 3.023598 78 (E')--V 1.802647 3.023598 79 (E")--V 1.847949 2.817967 80 (E")--V 1.847949 2.817967 81 (A")--V 1.913974 2.886406 82 (E')--V 1.932774 3.310369 83 (E')--V 1.932774 3.310369 84 (A')--V 1.989035 3.270351 85 (E")--V 2.148709 3.311191 86 (E")--V 2.148709 3.311191 87 (A')--V 2.299216 3.603824 88 (A")--V 2.325156 3.124082 89 (E')--V 2.330700 3.547974 90 (E')--V 2.330700 3.547974 91 (E")--V 2.347313 3.141234 92 (E")--V 2.347313 3.141234 93 (A')--V 2.356565 3.796394 94 (E')--V 2.376925 3.711612 95 (E')--V 2.376925 3.711612 96 (A')--V 2.441122 3.419809 97 (A")--V 2.472437 3.627344 98 (E')--V 2.496156 3.783998 99 (E')--V 2.496156 3.783998 100 (E")--V 2.598355 3.553896 101 (E")--V 2.598355 3.553896 102 (E')--V 2.711189 4.140360 103 (E')--V 2.711189 4.140360 104 (A")--V 2.735254 3.729301 105 (E')--V 2.900522 4.501327 106 (E')--V 2.900522 4.501327 107 (A')--V 2.901288 4.661257 108 (A')--V 3.113270 4.563995 109 (E')--V 3.148203 4.609143 110 (E')--V 3.148203 4.609143 111 (A')--V 3.152367 5.005726 112 (E')--V 3.442171 5.692387 113 (E')--V 3.442171 5.692387 114 (A')--V 3.565720 6.697046 115 (E')--V 3.629117 7.638154 116 (E')--V 3.629117 7.638154 117 (A')--V 4.020270 7.867503 118 (E')--V 4.166182 9.795182 119 (E')--V 4.166182 9.795182 120 (A')--V 4.312996 8.870576 Total kinetic energy from orbitals= 2.403795852740D+02 Exact polarizability: 62.446 0.000 62.446 0.000 0.000 27.641 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.291 ******************************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 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 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00042 2.96324 4 H 1 py Ryd( 2p) 0.00001 2.39949 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16529 7 H 2 S Ryd( 2S) 0.00101 0.62899 8 H 2 px Ryd( 2p) 0.00040 2.65617 9 H 2 py Ryd( 2p) 0.00049 2.94724 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00011 2.54043 14 H 3 py Ryd( 2p) 0.00032 2.82231 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16529 17 H 4 S Ryd( 2S) 0.00101 0.62899 18 H 4 px Ryd( 2p) 0.00053 3.09278 19 H 4 py Ryd( 2p) 0.00035 2.51063 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00011 2.54043 24 H 5 py Ryd( 2p) 0.00032 2.82230 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16529 27 H 6 S Ryd( 2S) 0.00101 0.62899 28 H 6 px Ryd( 2p) 0.00040 2.65617 29 H 6 py Ryd( 2p) 0.00049 2.94724 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77014 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.54927 0.19360 36 B 7 px Ryd( 3p) 0.00446 0.49237 37 B 7 py Val( 2p) 0.68983 0.19761 38 B 7 py Ryd( 3p) 0.00365 0.57867 39 B 7 pz Val( 2p) 0.37017 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00150 2.20027 42 B 7 dxz Ryd( 3d) 0.00102 1.56178 43 B 7 dyz Ryd( 3d) 0.00072 1.52590 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14037 50 B 8 px Val( 2p) 0.76011 0.19962 51 B 8 px Ryd( 3p) 0.00325 0.62182 52 B 8 py Val( 2p) 0.47898 0.19159 53 B 8 py Ryd( 3p) 0.00486 0.44922 54 B 8 pz Val( 2p) 0.37017 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44322 56 B 8 dxy Ryd( 3d) 0.00190 2.02964 57 B 8 dxz Ryd( 3d) 0.00057 1.50796 58 B 8 dyz Ryd( 3d) 0.00117 1.57972 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25714 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14037 65 B 9 px Val( 2p) 0.54927 0.19360 66 B 9 px Ryd( 3p) 0.00446 0.49237 67 B 9 py Val( 2p) 0.68983 0.19761 68 B 9 py Ryd( 3p) 0.00365 0.57867 69 B 9 pz Val( 2p) 0.37017 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44322 71 B 9 dxy Ryd( 3d) 0.00150 2.20027 72 B 9 dxz Ryd( 3d) 0.00102 1.56178 73 B 9 dyz Ryd( 3d) 0.00072 1.52590 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08651 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59067 79 N 10 S Ryd( 4S) 0.00002 3.78953 80 N 10 px Val( 2p) 1.48619 -0.22333 81 N 10 px Ryd( 3p) 0.00238 1.28099 82 N 10 py Val( 2p) 1.60172 -0.28166 83 N 10 py Ryd( 3p) 0.00094 1.15451 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00014 2.54160 87 N 10 dxz Ryd( 3d) 0.00007 1.94397 88 N 10 dyz Ryd( 3d) 0.00004 1.98330 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73149 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59067 94 N 11 S Ryd( 4S) 0.00002 3.78953 95 N 11 px Val( 2p) 1.57284 -0.26708 96 N 11 px Ryd( 3p) 0.00130 1.18613 97 N 11 py Val( 2p) 1.51507 -0.23791 98 N 11 py Ryd( 3p) 0.00202 1.24937 99 N 11 pz Val( 2p) 1.62704 -0.22313 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00033 2.68402 102 N 11 dxz Ryd( 3d) 0.00005 1.97347 103 N 11 dyz Ryd( 3d) 0.00006 1.95381 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58907 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59067 109 N 12 S Ryd( 4S) 0.00002 3.78953 110 N 12 px Val( 2p) 1.57284 -0.26708 111 N 12 px Ryd( 3p) 0.00130 1.18613 112 N 12 py Val( 2p) 1.51507 -0.23791 113 N 12 py Ryd( 3p) 0.00202 1.24937 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00033 2.68402 117 N 12 dxz Ryd( 3d) 0.00005 1.97347 118 N 12 dyz Ryd( 3d) 0.00006 1.95381 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58907 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23866 0.01521 4.25303 B 8 0.74697 1.99917 2.23866 0.01521 4.25303 B 9 0.74697 1.99917 2.23866 0.01521 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 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 ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0192 0.0000 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0148 -0.0256 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.4391 -0.0065 0.7606 0.0113 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 -0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0096 -0.0166 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.3949 -0.0134 0.6840 -0.0233 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0295 0.0000 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0096 0.0166 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.3949 -0.0134 -0.6840 0.0233 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 12 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0148 -0.0256 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.4391 0.0065 0.7606 0.0113 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.3933 -0.0538 -0.7260 -0.0213 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.3379 -0.0159 0.7071 -0.0001 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 0.0085 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 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 0.0220 0.0573 0.0000 0.0000 ( 88.21%) 0.9392* N 10 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 -0.0046 -0.0005 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7813 -0.0081 -0.0609 -0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 -0.0085 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.4321 0.0085 -0.7036 -0.0572 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.4321 0.0085 0.7036 0.0572 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 0.0085 12. (1.82090) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 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 0.0386 -0.0477 0.0000 0.0000 ( 88.21%) 0.9392* N 12 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 0.0019 0.0042 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.3933 0.0538 -0.7260 -0.0213 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.3379 0.0159 0.7071 -0.0001 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 -0.0085 14. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7813 -0.0081 0.0609 0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 -0.0085 15. (1.82090) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 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 -0.0606 -0.0096 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 0.0027 -0.0037 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0001 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 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (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 21. (1.99943) CR ( 1) N 12 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. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0348 0.0000 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.16%)p99.99( 99.84%) 24. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0598 0.1036 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.92( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0174 0.0301 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 3 s( 0.12%)p99.99( 99.88%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1196 0.0000 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0174 -0.0301 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 40. (0.00001) RY*( 3) H 5 s( 0.12%)p99.99( 99.88%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0598 -0.1036 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.92( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0202 -0.4471 0.0349 0.7743 0.0000 0.0000 -0.3829 0.0000 0.0000 -0.2211 -0.0480 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8630 -0.0409 0.4983 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0117 0.0000 48. (0.00202) RY*( 3) B 7 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 0.0161 0.0000 0.8602 0.5074 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0149 0.0856 0.0257 -0.1483 0.0000 0.0000 -0.2761 0.0000 0.0000 -0.1594 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0499 0.0158 0.0288 0.0091 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0039 -0.0677 -0.0067 0.1172 0.0000 0.0000 0.2928 0.0000 0.0000 0.1690 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.3190 0.5157 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4422 -0.0480 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 58. (0.00202) RY*( 3) B 8 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 -0.0161 0.0000 -0.0093 0.9987 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3189 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3380 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.6061 0.0184 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0202 -0.4471 -0.0349 -0.7743 0.0000 0.0000 0.3829 0.0000 0.0000 -0.2211 -0.0480 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8630 0.0409 -0.4983 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0116 0.0000 68. (0.00202) RY*( 3) B 9 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 -0.0161 0.0000 0.8695 -0.4913 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0149 0.0856 -0.0258 0.1483 0.0000 0.0000 0.2761 0.0000 0.0000 -0.1594 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0499 0.0158 -0.0288 -0.0091 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0039 -0.0677 0.0067 -0.1172 0.0000 0.0000 -0.2928 0.0000 0.0000 0.1690 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.2872 -0.5341 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 74. (0.00000) RY*( 9) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2606 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0020 -0.4809 0.0034 0.8329 0.0000 0.0000 0.2257 0.0000 0.0000 0.1303 -0.0002 87. (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 0.0008 0.8619 0.0005 0.4976 0.0000 0.0000 0.0489 0.0000 0.0000 -0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0025 -0.0171 0.0044 0.0296 0.0000 0.0000 -0.3285 0.0000 0.0000 -0.1897 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0020 -0.4808 -0.0034 -0.8329 0.0000 0.0000 -0.2257 0.0000 0.0000 0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.8619 -0.0005 -0.4976 0.0000 0.0000 -0.0489 0.0000 0.0000 -0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0025 -0.0171 -0.0044 -0.0296 0.0000 0.0000 0.3285 0.0000 0.0000 -0.1897 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0192 0.0000 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0148 -0.0256 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.4391 -0.0065 0.7606 0.0113 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 -0.0119 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0096 0.0166 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.3949 0.0134 -0.6840 0.0233 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0295 0.0000 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0096 -0.0166 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.3949 0.0134 0.6840 -0.0233 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 12 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0148 -0.0256 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.4391 0.0065 0.7606 0.0113 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.3933 -0.0538 -0.7260 -0.0213 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.3379 -0.0159 0.7071 -0.0001 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 0.0085 113. (0.17642) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 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 0.0220 0.0573 0.0000 0.0000 ( 11.79%) -0.3433* N 10 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 -0.0046 -0.0005 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7813 -0.0081 -0.0609 -0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.4321 0.0085 -0.7036 -0.0572 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.4321 0.0085 0.7036 0.0572 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 0.0085 117. (0.17642) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 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 0.0386 -0.0477 0.0000 0.0000 ( 11.79%) -0.3433* N 12 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 0.0019 0.0042 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.3933 0.0538 -0.7260 -0.0213 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.3379 0.0159 0.7071 -0.0001 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 -0.0085 119. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7813 -0.0081 0.0609 0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 -0.0085 120. (0.17642) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 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 -0.0606 -0.0096 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 0.0027 -0.0037 0.0000 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 61.4 90.0 59.1 2.3 90.0 245.5 4.1 8. BD ( 2) B 7 - N 10 90.0 61.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 178.6 90.0 180.9 2.3 90.0 354.5 4.1 10. BD ( 1) B 8 - N 11 90.0 58.6 90.0 60.9 2.3 90.0 234.5 4.1 11. BD ( 1) B 8 - N 12 90.0 301.4 90.0 299.1 2.3 90.0 125.5 4.1 12. BD ( 2) B 8 - N 12 90.0 301.4 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 298.6 90.0 300.9 2.3 90.0 114.5 4.1 14. BD ( 1) B 9 - N 11 90.0 181.4 90.0 179.1 2.3 90.0 5.5 4.1 15. BD ( 2) B 9 - N 11 90.0 181.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 61.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 301.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 11 90.0 181.4 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) H 1 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /119. BD*( 1) B 9 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /119. BD*( 1) B 9 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /119. BD*( 1) B 9 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /119. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 68. RY*( 3) B 9 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 72. RY*( 7) B 9 1.17 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /120. BD*( 2) B 9 - N 11 37.57 0.33 0.100 9. BD ( 1) B 7 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 12 1.64 1.18 0.039 9. BD ( 1) B 7 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 10. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 12 1.64 1.18 0.039 11. BD ( 1) B 8 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 43. RY*( 2) H 6 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 52. RY*( 7) B 7 1.17 1.08 0.033 12. BD ( 2) B 8 - N 12 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /114. BD*( 1) B 7 - N 12 0.63 1.19 0.025 14. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 14. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 14. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 15. BD ( 2) B 9 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 15. BD ( 2) B 9 - N 11 /117. BD*( 2) B 8 - N 12 37.57 0.33 0.100 15. BD ( 2) B 9 - N 11 /120. BD*( 2) B 9 - N 11 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /119. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 8 1.98670 -0.40393 114(v),119(v),86(v),96(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61481 116(v),118(v),115(g),119(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40393 112(v),115(v),76(v),86(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61481 114(v),119(v),112(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 116(v),118(v),76(v),96(v) 6. BD ( 1) H 6 - N 12 1.98495 -0.61481 112(v),115(v),114(g),116(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 118(g),111(v),109(g),108(v) 67(v),119(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 120(v),72(v),68(v),35(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68871 116(g),109(v),111(g),106(v) 57(v),115(v) 10. BD ( 1) B 8 - N 11 1.98438 -0.68871 119(g),111(v),107(g),108(v) 67(v),118(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68871 114(g),107(v),111(g),110(v) 47(v),112(v) 12. BD ( 2) B 8 - N 12 1.82090 -0.27139 113(v),52(v),48(v),43(v) 117(g) 13. BD ( 1) B 9 - N 10 1.98438 -0.68871 112(g),107(v),109(g),110(v) 47(v),114(v) 14. BD ( 1) B 9 - N 11 1.98438 -0.68871 115(g),109(v),107(g),106(v) 57(v),116(v) 15. BD ( 2) B 9 - N 11 1.82090 -0.27139 117(v),62(v),58(v),27(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 116(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 114(v),119(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65247 112(v),115(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),67(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),115(g),119(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),57(v),114(g),116(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.96290 24. RY*( 3) H 1 0.00001 2.39949 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69911 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01240 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.54043 32. RY*( 3) H 3 0.00001 2.82197 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69911 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01240 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.54043 40. RY*( 3) H 5 0.00001 2.82197 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69911 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01240 46. RY*( 1) B 7 0.00332 0.91847 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78018 52. RY*( 7) B 7 0.00012 0.81069 53. RY*( 8) B 7 0.00000 1.14392 54. RY*( 9) B 7 0.00000 2.16658 55. RY*( 10) B 7 0.00001 1.89137 56. RY*( 1) B 8 0.00332 0.91847 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92291 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78018 62. RY*( 7) B 8 0.00012 0.81069 63. RY*( 8) B 8 0.00000 2.16896 64. RY*( 9) B 8 0.00000 1.14392 65. RY*( 10) B 8 0.00001 1.88899 66. RY*( 1) B 9 0.00332 0.91847 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92291 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78018 72. RY*( 7) B 9 0.00012 0.81069 73. RY*( 8) B 9 0.00000 1.14392 74. RY*( 9) B 9 0.00000 2.16658 75. RY*( 10) B 9 0.00001 1.89137 76. RY*( 1) N 10 0.00156 1.47218 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12739 79. RY*( 4) N 10 0.00009 1.25284 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43745 83. RY*( 8) N 10 0.00000 1.51113 84. RY*( 9) N 10 0.00001 2.49541 85. RY*( 10) N 10 0.00001 2.22085 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12739 89. RY*( 4) N 11 0.00009 1.25284 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44093 93. RY*( 8) N 11 0.00000 1.51113 94. RY*( 9) N 11 0.00001 2.49076 95. RY*( 10) N 11 0.00001 2.22201 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12739 99. RY*( 4) N 12 0.00009 1.25284 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44093 103. RY*( 8) N 12 0.00000 1.51113 104. RY*( 9) N 12 0.00001 2.49077 105. RY*( 10) N 12 0.00001 2.22201 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49140 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 10 0.01234 0.49140 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 12 0.01234 0.49140 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 2) B 7 - N 10 0.17642 0.06321 117(v),120(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50520 115. BD*( 1) B 8 - N 11 0.01539 0.50520 116. BD*( 1) B 8 - N 12 0.01539 0.50520 117. BD*( 2) B 8 - N 12 0.17642 0.06321 113(v),120(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01539 0.50520 119. BD*( 1) B 9 - N 11 0.01539 0.50520 120. BD*( 2) B 9 - N 11 0.17642 0.06321 117(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27972 ( 98.2850%) Valence non-Lewis 0.67703 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 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 --- -3.0300 -0.0046 -0.0046 -0.0030 1.3740 1.3740 Low frequencies --- 289.7146 289.7146 404.4123 Diagonal vibrational polarizability: 7.3606736 7.3607626 14.1150922 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" A" Frequencies -- 289.7145 289.7145 404.4123 Red. masses -- 2.9242 2.9242 1.9250 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5318 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.22 0.00 0.00 0.66 0.00 0.00 0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 0.16 3 1 0.00 0.00 -0.46 0.00 0.00 -0.52 0.00 0.00 0.53 4 1 0.00 0.00 -0.09 0.00 0.00 0.25 0.00 0.00 0.16 5 1 0.00 0.00 0.68 0.00 0.00 -0.14 0.00 0.00 0.53 6 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.16 7 5 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.10 8 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.10 9 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.10 10 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.13 12 7 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 525.0624 525.0624 710.3674 Red. masses -- 6.4513 6.4513 1.1572 Frc consts -- 1.0479 1.0479 0.3441 IR Inten -- 0.6343 0.6342 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.22 0.00 0.32 -0.12 0.00 0.00 0.00 -0.13 2 1 -0.04 -0.24 0.00 -0.24 0.22 0.00 0.00 0.00 -0.61 3 1 0.17 0.31 0.00 0.23 -0.11 0.00 0.00 0.00 0.02 4 1 -0.17 -0.16 0.00 -0.32 0.08 0.00 0.00 0.00 0.75 5 1 0.09 0.27 0.00 0.27 -0.19 0.00 0.00 0.00 0.10 6 1 -0.17 -0.32 0.00 -0.16 0.08 0.00 0.00 0.00 -0.14 7 5 -0.19 0.11 0.00 0.09 -0.30 0.00 0.00 0.00 -0.04 8 5 0.17 -0.12 0.00 0.32 0.06 0.00 0.00 0.00 0.05 9 5 0.18 0.31 0.00 -0.11 0.08 0.00 0.00 0.00 -0.01 10 7 -0.17 0.16 0.00 -0.32 -0.08 0.00 0.00 0.00 -0.07 11 7 0.23 -0.09 0.00 -0.07 0.32 0.00 0.00 0.00 0.06 12 7 -0.19 -0.31 0.00 0.15 -0.10 0.00 0.00 0.00 0.01 7 8 9 E" A" A' Frequencies -- 710.3674 732.4845 864.4418 Red. masses -- 1.1572 1.2622 7.4065 Frc consts -- 0.3441 0.3990 3.2609 IR Inten -- 0.0000 59.8548 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.05 0.00 0.00 0.08 -0.02 0.00 0.00 2 1 0.00 0.00 -0.51 0.00 0.00 0.56 -0.21 0.36 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.01 0.02 0.00 4 1 0.00 0.00 -0.28 0.00 0.00 0.56 0.41 0.00 0.00 5 1 0.00 0.00 0.09 0.00 0.00 0.08 0.01 -0.02 0.00 6 1 0.00 0.00 0.79 0.00 0.00 0.56 -0.21 -0.36 0.00 7 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 -0.01 0.00 8 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 10 7 0.00 0.00 0.03 0.00 0.00 0.02 0.41 0.00 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.20 0.35 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.20 -0.35 0.00 10 11 12 E" E" A" Frequencies -- 927.5663 927.5663 936.9548 Red. masses -- 1.4801 1.4801 1.4556 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.2085 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.66 0.00 0.00 -0.41 0.00 0.00 0.49 2 1 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 -0.28 3 1 0.00 0.00 -0.02 0.00 0.00 0.78 0.00 0.00 0.49 4 1 0.00 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 -0.28 5 1 0.00 0.00 0.68 0.00 0.00 -0.37 0.00 0.00 0.49 6 1 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.28 7 5 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 -0.10 8 5 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 -0.10 9 5 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 -0.10 10 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 12 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 E' E' A' Frequencies -- 944.4926 944.4926 944.9355 Red. masses -- 1.6463 1.6463 5.7237 Frc consts -- 0.8653 0.8653 3.0111 IR Inten -- 0.0039 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.70 0.00 -0.14 -0.02 0.00 0.42 0.00 0.00 2 1 0.19 0.01 0.00 0.21 0.18 0.00 0.01 -0.01 0.00 3 1 -0.35 0.06 0.00 0.50 -0.37 0.00 -0.21 -0.36 0.00 4 1 0.00 0.32 0.00 -0.10 -0.01 0.00 -0.01 0.00 0.00 5 1 0.38 0.08 0.00 0.48 0.36 0.00 -0.21 0.36 0.00 6 1 -0.17 0.00 0.00 0.22 -0.18 0.00 0.01 0.01 0.00 7 5 0.11 -0.07 0.00 0.05 0.11 0.00 -0.20 0.34 0.00 8 5 0.00 0.11 0.00 -0.13 0.00 0.00 0.40 0.00 0.00 9 5 -0.10 -0.07 0.00 0.05 -0.10 0.00 -0.20 -0.34 0.00 10 7 0.00 0.05 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 11 7 0.06 -0.05 0.00 0.01 0.06 0.00 0.00 0.01 0.00 12 7 -0.06 -0.06 0.00 0.02 -0.06 0.00 0.00 -0.01 0.00 16 17 18 A' E' E' Frequencies -- 1051.8555 1080.6681 1080.6681 Red. masses -- 1.0306 1.2598 1.2598 Frc consts -- 0.6718 0.8668 0.8668 IR Inten -- 0.0000 0.2000 0.2000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 0.00 -0.05 0.03 0.00 0.00 -0.52 0.00 2 1 -0.26 -0.15 0.00 0.43 0.27 0.00 0.31 0.15 0.00 3 1 0.43 -0.25 0.00 -0.41 0.21 0.00 0.17 -0.15 0.00 4 1 0.00 0.30 0.00 -0.04 -0.04 0.00 0.00 0.62 0.00 5 1 -0.43 -0.25 0.00 -0.39 -0.19 0.00 -0.23 -0.18 0.00 6 1 0.26 -0.15 0.00 0.47 -0.29 0.00 -0.25 0.11 0.00 7 5 0.01 0.00 0.00 -0.03 0.02 0.00 0.01 -0.04 0.00 8 5 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 9 5 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.05 0.00 10 7 0.00 0.02 0.00 -0.04 -0.01 0.00 0.00 0.10 0.00 11 7 -0.02 -0.01 0.00 0.06 0.06 0.00 0.06 0.00 0.00 12 7 0.02 -0.01 0.00 0.07 -0.06 0.00 -0.05 -0.01 0.00 19 20 21 A' A' E' Frequencies -- 1245.2854 1314.0812 1400.1234 Red. masses -- 4.3223 1.4705 1.9480 Frc consts -- 3.9491 1.4961 2.2499 IR Inten -- 0.0000 0.0000 10.9413 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.28 0.00 0.00 -0.24 0.00 0.10 -0.12 0.00 2 1 -0.33 -0.19 0.00 -0.44 -0.26 0.00 0.41 0.16 0.00 3 1 -0.25 0.14 0.00 -0.21 0.12 0.00 0.40 -0.20 0.00 4 1 0.00 0.38 0.00 0.00 0.51 0.00 0.09 -0.16 0.00 5 1 0.25 0.14 0.00 0.21 0.12 0.00 0.32 0.10 0.00 6 1 0.33 -0.19 0.00 0.44 -0.26 0.00 0.52 -0.27 0.00 7 5 -0.25 -0.14 0.00 0.01 0.01 0.00 -0.10 -0.12 0.00 8 5 0.00 0.29 0.00 0.00 -0.01 0.00 0.07 0.05 0.00 9 5 0.25 -0.14 0.00 -0.01 0.01 0.00 -0.16 0.12 0.00 10 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.08 0.02 0.00 11 7 -0.13 -0.07 0.00 0.09 0.05 0.00 -0.02 -0.08 0.00 12 7 0.13 -0.07 0.00 -0.09 0.05 0.00 -0.05 0.05 0.00 22 23 24 E' E' E' Frequencies -- 1400.1234 1492.2184 1492.2184 Red. masses -- 1.9480 4.2294 4.2294 Frc consts -- 2.2499 5.5487 5.5487 IR Inten -- 10.9444 493.9311 493.9327 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.45 0.00 0.20 0.04 0.00 0.04 -0.24 0.00 2 1 -0.34 -0.27 0.00 0.37 0.28 0.00 0.38 0.14 0.00 3 1 0.06 -0.15 0.00 -0.17 0.17 0.00 0.17 0.12 0.00 4 1 -0.02 -0.59 0.00 -0.09 -0.11 0.00 -0.02 0.60 0.00 5 1 -0.25 -0.23 0.00 -0.10 -0.21 0.00 -0.21 0.05 0.00 6 1 0.09 -0.15 0.00 0.48 -0.31 0.00 -0.22 0.03 0.00 7 5 0.15 0.03 0.00 0.23 0.00 0.00 0.08 0.20 0.00 8 5 -0.02 0.20 0.00 0.17 -0.05 0.00 0.03 0.26 0.00 9 5 -0.08 -0.04 0.00 0.24 -0.07 0.00 0.00 0.18 0.00 10 7 -0.02 0.07 0.00 -0.09 0.05 0.00 -0.02 -0.28 0.00 11 7 0.07 -0.02 0.00 -0.22 -0.06 0.00 -0.12 -0.15 0.00 12 7 -0.06 -0.06 0.00 -0.25 0.11 0.00 0.04 -0.12 0.00 25 26 27 E' E' A' Frequencies -- 2641.2395 2641.2395 2651.1533 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5159 4.5159 4.5591 IR Inten -- 283.5645 283.5641 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.00 0.00 0.73 0.00 0.00 0.57 0.00 0.00 2 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.41 0.70 0.00 0.03 0.05 0.00 -0.29 -0.50 0.00 4 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 1 -0.23 0.40 0.00 0.33 -0.58 0.00 -0.29 0.50 0.00 6 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 7 5 0.02 -0.04 0.00 -0.03 0.06 0.00 0.03 -0.05 0.00 8 5 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 9 5 -0.04 -0.07 0.00 0.00 -0.01 0.00 0.03 0.05 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A' E' E' Frequencies -- 3641.6702 3643.4953 3643.4953 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4138 8.4169 8.4169 IR Inten -- 0.0000 39.7166 39.7182 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.29 0.50 0.00 0.13 -0.23 0.00 -0.39 0.67 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.58 0.00 0.00 0.80 0.00 0.00 -0.16 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.29 -0.50 0.00 0.27 0.47 0.00 0.31 0.53 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 11 7 0.02 -0.04 0.00 -0.01 0.02 0.00 0.03 -0.05 0.00 12 7 0.02 0.04 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55909 342.55909 685.11818 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26841 2.63420 Zero-point vibrational energy 245815.7 (Joules/Mol) 58.75135 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.83 416.83 581.86 755.45 755.45 (Kelvin) 1022.06 1022.06 1053.88 1243.74 1334.56 1334.56 1348.07 1358.91 1358.91 1359.55 1513.38 1554.84 1554.84 1791.69 1890.67 2014.46 2014.46 2146.97 2146.97 3800.15 3800.15 3814.41 5239.54 5242.17 5242.17 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.066538 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.618061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.443 69.965 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.706 Vibrational 60.243 14.482 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.248135D-30 -30.605311 -70.471334 Total V=0 0.288190D+13 12.459679 28.689470 Vib (Bot) 0.255556D-42 -42.592513 -98.072887 Vib (Bot) 1 0.660178D+00 -0.180339 -0.415246 Vib (Bot) 2 0.660178D+00 -0.180339 -0.415246 Vib (Bot) 3 0.439301D+00 -0.357237 -0.822570 Vib (Bot) 4 0.305989D+00 -0.514294 -1.184206 Vib (Bot) 5 0.305989D+00 -0.514294 -1.184206 Vib (V=0) 0.296809D+01 0.472477 1.087917 Vib (V=0) 1 0.132815D+01 0.123248 0.283788 Vib (V=0) 2 0.132815D+01 0.123248 0.283788 Vib (V=0) 3 0.116557D+01 0.066539 0.153212 Vib (V=0) 4 0.108620D+01 0.035909 0.082684 Vib (V=0) 5 0.108620D+01 0.035909 0.082684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338332D+05 4.529343 10.429199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000053 -0.000083473 0.000000000 2 1 0.000021322 0.000012036 0.000000000 3 1 -0.000072264 0.000041782 0.000000000 4 1 -0.000000238 -0.000024483 0.000000000 5 1 0.000072316 0.000041691 0.000000000 6 1 -0.000021084 0.000012447 0.000000000 7 5 -0.000168086 -0.000096917 0.000000000 8 5 0.000000110 0.000194026 0.000000000 9 5 0.000167976 -0.000097108 0.000000000 10 7 -0.000009057 0.000002015 0.000000000 11 7 0.000002784 -0.000008851 0.000000000 12 7 0.000006274 0.000006836 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194026 RMS 0.000061441 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 --- 0.00862 0.00862 0.01376 0.02655 0.03930 Eigenvalues --- 0.03930 0.04349 0.04723 0.04723 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16584 Eigenvalues --- 0.16584 0.17008 0.17469 0.22399 0.32883 Eigenvalues --- 0.32883 0.60007 0.60007 0.71563 0.74220 Eigenvalues --- 0.99816 0.99816 1.15138 1.15138 1.15386 Angle between quadratic step and forces= 18.34 degrees. ClnCor: largest displacement from symmetrization is 6.40D-13 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 Y1 -5.00002 -0.00008 0.00000 -0.00007 -0.00007 -5.00009 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95918 0.00002 0.00000 0.00009 0.00009 -3.95909 Y2 -2.28584 0.00001 0.00000 0.00006 0.00005 -2.28578 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.33014 -0.00007 0.00000 -0.00005 -0.00005 -4.33020 Y3 2.50001 0.00004 0.00000 0.00005 0.00005 2.50006 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 4.57167 -0.00002 0.00000 -0.00011 -0.00011 4.57156 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 4.33014 0.00007 0.00000 0.00007 0.00007 4.33021 Y5 2.50001 0.00004 0.00000 0.00002 0.00002 2.50003 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.95918 -0.00002 0.00000 -0.00009 -0.00009 3.95909 Y6 -2.28583 0.00001 0.00000 0.00005 0.00005 -2.28578 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37457 -0.00017 0.00000 -0.00026 -0.00026 2.37431 Y7 1.37096 -0.00010 0.00000 -0.00014 -0.00014 1.37082 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 Y8 -2.74192 0.00019 0.00000 0.00029 0.00029 -2.74162 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37457 0.00017 0.00000 0.00025 0.00025 -2.37432 Y9 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 Y10 2.66354 0.00000 0.00000 -0.00004 -0.00004 2.66350 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 0.00000 0.00000 0.00004 0.00005 -2.30665 Y11 -1.33177 -0.00001 0.00000 0.00001 0.00001 -1.33176 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30669 0.00001 0.00000 -0.00003 -0.00003 2.30666 Y12 -1.33177 0.00001 0.00000 0.00003 0.00004 -1.33173 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-9.818043D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JP2016|04 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Borazine Frequency||0,1|H,0.,-2.645896,0.|H,- 2.095109,-1.209612,0.|H,-2.2914132961,1.32294825,0.|H,-0.0000003651,2. 4192238677,0.|H,2.2914132961,1.32294825,0.|H,2.0951093651,-1.209611367 7,0.|B,1.256568,0.72548,0.|B,-0.0000000344,-1.4509595596,0.|B,-1.25656 79656,0.7254800596,0.|N,0.,1.409485,0.|N,-1.2206496719,-0.70474225,0.| N,1.2206496719,-0.70474225,0.||Version=EM64W-G09RevD.01|State=1-A'|HF= -242.6845987|RMSD=4.388e-009|RMSF=6.144e-005|ZeroPoint=0.0936262|Therm al=0.0988363|Dipole=0.,0.,0.|DipoleDeriv=-0.1306761,-0.0000004,0.,0.,- 0.3636103,0.,0.,0.,-0.1249026,0.1409443,-0.0237176,0.,-0.0237121,0.168 3359,0.,0.,0.,0.2573519,-0.3053775,0.1008595,0.,0.1008603,-0.1889061,0 .,0.,0.,-0.1248986,0.1820218,-0.000003,0.,-0.0000014,0.1272515,0.,0.,0 .,0.2573454,-0.3053779,-0.1008596,0.,-0.1008598,-0.1889058,0.,0.,0.,-0 .1248986,0.140948,0.0237181,0.,0.0237159,0.1683322,0.,0.,0.,0.2573519, 1.0315821,-0.0850449,0.,-0.0850859,1.1298036,0.,0.,0.,0.3525133,1.1789 451,0.0000087,0.,-0.0000142,0.9824858,0.,0.,0.,0.3525222,1.0315868,0.0 850705,0.,0.0850658,1.1297988,0.,0.,0.,0.3525132,-1.3274328,-0.0000305 ,0.,-0.0000239,-0.6489501,0.,0.,0.,-0.4849597,-0.8186067,0.2938002,0., 0.2937983,-1.1577955,0.,0.,0.,-0.4849671,-0.8185596,-0.2937796,0.,-0.2 937646,-1.1578426,0.,0.,0.,-0.4849671|Polar=62.4461643,0.,62.4457718,0 .,0.,27.6414081|PG=C03H [SGH(B3H6N3)]|NImag=0||0.04340269,-0.00000069, 0.24516638,0.,0.,0.02097039,0.00203176,0.00009736,0.,0.36858663,-0.000 73779,-0.00016373,0.,0.18086863,0.15973343,0.,0.,-0.00290910,0.,0.,0.0 1861144,0.00003656,0.00020911,0.,0.00010788,0.00120822,0.,0.19472606,0 .00112870,-0.00073584,0.,0.00037309,0.00175983,0.,-0.08736589,0.093843 01,0.,0.,-0.00048512,0.,0.,-0.00290938,0.,0.,0.02097039,0.00018132,0., 0.,0.00011783,-0.00138747,0.,0.00066245,0.00152836,0.,0.05530989,0.000 00001,0.00003648,0.,0.00035865,-0.00047612,0.,0.00069321,0.00120558,0. ,0.00000177,0.47301016,0.,0.,-0.00055746,0.,0.,0.00127907,0.,0.,-0.002 90910,0.,0.,0.01861144,0.00003656,-0.00020912,0.,0.00007269,-0.0000627 1,0.,-0.00112203,-0.00045979,0.,0.00066211,-0.00069308,0.,0.19472485,- 0.00112870,-0.00073583,0.,-0.00006273,0.00014511,0.,0.00045980,0.00042 275,0.,-0.00152821,0.00120559,0.,0.08736659,0.09384421,0.,0.,-0.000485 12,0.,0.,-0.00055746,0.,0.,-0.00048512,0.,0.,-0.00290938,0.,0.,0.02097 039,0.00203157,-0.00009758,0.,-0.00077313,0.00087308,0.,0.00007269,0.0 0006271,0.,0.00011786,-0.00035866,0.,0.00010783,-0.00037299,0.,0.36858 356,0.00073755,-0.00016386,0.,-0.00087304,0.00041484,0.,0.00006273,0.0 0014512,0.,0.00138746,-0.00047615,0.,-0.00120815,0.00176020,0.,-0.1808 7041,0.15973650,0.,0.,-0.00290938,0.,0.,0.00127907,0.,0.,-0.00055746,0 .,0.,0.00127907,0.,0.,-0.00290910,0.,0.,0.01861144,-0.00418954,-0.0014 5241,0.,-0.00017500,0.00124308,0.,0.00112495,-0.00072936,0.,0.00699785 ,-0.00528595,0.,-0.17992532,-0.07800281,0.,0.00244813,0.02868313,0.,0. 55118311,0.00233903,0.00238483,0.,0.00124305,-0.00161051,0.,-0.0045209 9,-0.00292978,0.,0.02605632,-0.01106065,0.,-0.07800287,-0.08985728,0., -0.00265911,-0.00651115,0.,0.01041431,0.53915658,0.,0.,0.00369171,0.,0 .,-0.00035800,0.,0.,0.00369129,0.,0.,-0.00188894,0.,0.,-0.04287585,0., 0.,-0.00188724,0.,0.,0.13278634,-0.04482185,0.00000085,0.,-0.01554006, 0.01304460,0.,0.00035732,-0.00496416,0.,-0.00232816,0.00000008,0.,0.00 035737,0.00496416,0.,-0.01553986,-0.01304417,0.,0.02638334,-0.05471312 ,0.,0.53314416,0.00000078,-0.22496075,0.,-0.01829764,0.01147704,0.,-0. 00117272,-0.00216203,0.,0.00000005,0.00054264,0.,0.00117252,-0.0021622 0,0.,0.01829810,0.01147706,0.,-0.02111130,-0.01739885,0.,0.00000049,0. 55719553,0.,0.,-0.04287585,0.,0.,-0.00188724,0.,0.,0.00369171,0.,0.,-0 .00035800,0.,0.,0.00369129,0.,0.,-0.00188894,0.,0.,0.00293448,0.,0.,0. 13278634,-0.00418957,0.00145265,0.,0.00244781,-0.02868329,0.,-0.179926 73,0.07800205,0.,0.00699740,0.00528563,0.,0.00112515,0.00072941,0.,-0. 00017511,-0.00124311,0.,-0.03928624,0.01679877,0.,0.02637964,0.0211134 4,0.,0.55118226,-0.00233898,0.00238474,0.,0.00265898,-0.00651061,0.,0. 07800199,-0.08985587,0.,-0.02605661,-0.01106042,0.,0.00452085,-0.00292 987,0.,-0.00124314,-0.00161040,0.,-0.01680305,0.04827073,0.,0.05471526 ,-0.01739515,0.,-0.01041479,0.53915742,0.,0.,0.00369129,0.,0.,-0.00188 894,0.,0.,-0.04287585,0.,0.,-0.00188724,0.,0.,0.00369171,0.,0.,-0.0003 5800,0.,0.,0.00293448,0.,0.,0.00293448,0.,0.,0.13278634,0.00303770,0.0 0000087,0.,0.00223309,0.00114729,0.,-0.01984377,-0.01304859,0.,-0.0593 6696,-0.00000298,0.,-0.01984574,0.01304722,0.,0.00223091,-0.00114569,0 .,-0.25240311,0.05052631,0.,-0.04598281,-0.00001538,0.,-0.25239050,-0. 05054375,0.,0.59809418,0.00000010,-0.00064695,0.,0.00069027,-0.0059180 2,0.,0.01038041,0.00978332,0.,-0.00000140,-0.45490686,0.,-0.01038106,0 .00978308,0.,-0.00069067,-0.00591767,0.,0.09763346,-0.13858688,0.,-0.0 0000845,0.00294618,0.,-0.09765844,-0.13858638,0.,0.00002822,0.77193242 ,0.,0.,-0.00048888,0.,0.,0.00436524,0.,0.,0.01117920,0.,0.,-0.01938933 ,0.,0.,0.01117856,0.,0.,0.00436466,0.,0.,-0.04755365,0.,0.,-0.00395478 ,0.,0.,-0.04751978,0.,0.,0.07176206,0.00122119,0.00178145,0.,-0.356023 78,-0.17127350,0.,0.00353036,0.02387726,0.,-0.00467569,-0.00329686,0., 0.00027463,-0.00159535,0.,-0.00308456,-0.00376042,0.,-0.00929639,0.021 18937,0.,-0.23121084,0.10988653,0.,-0.10288587,-0.01130964,0.,0.022123 32,-0.03203255,0.,0.72849730,0.02521045,-0.01128164,0.,-0.17127192,-0. 15825004,0.,0.00044897,-0.01359302,0.,-0.00284184,0.00098893,0.,-0.001 59612,0.00211612,0.,-0.00421744,-0.00060037,0.,0.02119629,-0.03374024, 0.,0.06277183,-0.15976604,0.,0.03579751,-0.28810412,0.,-0.04947247,-0. 02494663,0.,0.07526006,0.64152930,0.,0.,0.01117920,0.,0.,-0.01938933,0 .,0.,0.01117856,0.,0.,0.00436466,0.,0.,-0.00048888,0.,0.,0.00436524,0. ,0.,-0.00395478,0.,0.,-0.04751978,0.,0.,-0.04755365,0.,0.,0.00802819,0 .,0.,0.07176206,0.00122139,-0.00178205,0.,-0.00308536,0.00376002,0.,0. 00027380,0.00159564,0.,-0.00467593,0.00329866,0.,0.00353190,-0.0238763 7,0.,-0.35601999,0.17127411,0.,-0.10286397,0.01132926,0.,-0.23119600,- 0.10987739,0.,-0.00927575,-0.02118438,0.,0.02211357,0.03203818,0.,-0.0 4847186,0.00871433,0.,0.72844842,-0.02521034,-0.01128405,0.,0.00421504 ,-0.00060140,0.,0.00159487,0.00211696,0.,0.00284164,0.00099100,0.,-0.0 0044736,-0.01359236,0.,0.17127569,-0.15825383,0.,-0.03578543,-0.288112 90,0.,-0.06277024,-0.15979399,0.,-0.02117745,-0.03376088,0.,0.04947810 ,-0.02493688,0.,-0.00872559,0.04564854,0.,-0.07528827,0.64157818,0.,0. ,0.01117856,0.,0.,0.00436466,0.,0.,-0.00048888,0.,0.,0.00436524,0.,0., 0.01117920,0.,0.,-0.01938933,0.,0.,-0.04751978,0.,0.,-0.04755365,0.,0. ,-0.00395478,0.,0.,0.00802819,0.,0.,0.00802819,0.,0.,0.07176206||0.000 00005,0.00008347,0.,-0.00002132,-0.00001204,0.,0.00007226,-0.00004178, 0.,0.00000024,0.00002448,0.,-0.00007232,-0.00004169,0.,0.00002108,-0.0 0001245,0.,0.00016809,0.00009692,0.,-0.00000011,-0.00019403,0.,-0.0001 6798,0.00009711,0.,0.00000906,-0.00000201,0.,-0.00000278,0.00000885,0. ,-0.00000627,-0.00000684,0.|||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 10:49:44 2018.