Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9496. 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 22-May-2019 ****************************************** %chk=H:\Year2 computing\Inorganic\MiniProject\jc6116_day3_NCH4_FRE1.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50954 H 0. 1.03149 1.8624 H -0.8933 -0.51574 1.8624 H 0.8933 -0.51574 1.8624 C 0. -1.42321 -0.50318 H -0.8933 -1.92781 -0.13455 H 0. -1.41206 -1.5933 H 0.8933 -1.92781 -0.13455 C 1.23254 0.71161 -0.50318 H 1.22288 0.70603 -1.5933 H 1.22288 1.73752 -0.13455 H 2.11618 0.19029 -0.13455 C -1.23254 0.71161 -0.50318 H -2.11618 0.19029 -0.13455 H -1.22288 1.73752 -0.13455 H -1.22288 0.70603 -1.5933 N 0. 0. 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 6 0 0.000000 0.000000 1.509543 2 1 0 0.000000 1.031490 1.862405 3 1 0 -0.893296 -0.515745 1.862405 4 1 0 0.893296 -0.515745 1.862405 5 6 0 0.000000 -1.423211 -0.503181 6 1 0 -0.893296 -1.927807 -0.134553 7 1 0 0.000000 -1.412062 -1.593299 8 1 0 0.893296 -1.927807 -0.134553 9 6 0 1.232537 0.711605 -0.503181 10 1 0 1.222882 0.706031 -1.593299 11 1 0 1.222882 1.737521 -0.134553 12 1 0 2.116178 0.190286 -0.134553 13 6 0 -1.232537 0.711605 -0.503181 14 1 0 -2.116178 0.190286 -0.134553 15 1 0 -1.222882 1.737521 -0.134553 16 1 0 -1.222882 0.706031 -1.593299 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090175 0.000000 3 H 1.090175 1.786593 0.000000 4 H 1.090175 1.786593 1.786593 0.000000 5 C 2.465073 3.409040 2.686535 2.686535 0.000000 6 H 2.686535 3.680116 2.445764 3.028807 1.090175 7 H 3.409040 4.232356 3.680116 3.680116 1.090175 8 H 2.686535 3.680116 3.028807 2.445764 1.090175 9 C 2.465073 2.686535 3.409040 2.686535 2.465073 10 H 3.409040 3.680116 4.232356 3.680116 2.686535 11 H 2.686535 2.445764 3.680116 3.028807 3.409040 12 H 2.686535 3.028807 3.680116 2.445764 2.686535 13 C 2.465073 2.686535 2.686535 3.409040 2.465073 14 H 2.686535 3.028807 2.445764 3.680116 2.686535 15 H 2.686535 2.445764 3.028807 3.680116 3.409040 16 H 3.409040 3.680116 3.680116 4.232356 2.686535 17 N 1.509543 2.128972 2.128972 2.128972 1.509543 6 7 8 9 10 6 H 0.000000 7 H 1.786593 0.000000 8 H 1.786593 1.786593 0.000000 9 C 3.409040 2.686535 2.686535 0.000000 10 H 3.680116 2.445764 3.028807 1.090175 0.000000 11 H 4.232356 3.680116 3.680116 1.090175 1.786593 12 H 3.680116 3.028807 2.445764 1.090175 1.786593 13 C 2.686535 2.686535 3.409040 2.465073 2.686535 14 H 2.445764 3.028807 3.680116 3.409040 3.680116 15 H 3.680116 3.680116 4.232356 2.686535 3.028807 16 H 3.028807 2.445764 3.680116 2.686535 2.445764 17 N 2.128972 2.128972 2.128972 1.509543 2.128972 11 12 13 14 15 11 H 0.000000 12 H 1.786593 0.000000 13 C 2.686535 3.409040 0.000000 14 H 3.680116 4.232356 1.090175 0.000000 15 H 2.445764 3.680116 1.090175 1.786593 0.000000 16 H 3.028807 3.680116 1.090175 1.786593 1.786593 17 N 2.128972 2.128972 1.509543 2.128972 2.128972 16 17 16 H 0.000000 17 N 2.128972 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871535 0.871535 0.871535 2 1 0 1.496364 1.496364 0.233052 3 1 0 0.233052 1.496364 1.496364 4 1 0 1.496364 0.233052 1.496364 5 6 0 -0.871535 -0.871535 0.871535 6 1 0 -1.496364 -0.233052 1.496364 7 1 0 -1.496364 -1.496364 0.233052 8 1 0 -0.233052 -1.496364 1.496364 9 6 0 0.871535 -0.871535 -0.871535 10 1 0 0.233052 -1.496364 -1.496364 11 1 0 1.496364 -0.233052 -1.496364 12 1 0 1.496364 -1.496364 -0.233052 13 6 0 -0.871535 0.871535 -0.871535 14 1 0 -1.496364 1.496364 -0.233052 15 1 0 -0.233052 1.496364 -1.496364 16 1 0 -1.496364 0.233052 -1.496364 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168949 4.6168949 4.6168949 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0792553530 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284182 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.47D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-11 1.11D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.72D-14 4.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19637 -0.92553 -0.92553 -0.92553 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29164 0.29164 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37126 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67851 0.67851 0.67962 Alpha virt. eigenvalues -- 0.73000 0.73117 0.73117 0.73117 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27491 1.27491 1.30283 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58811 1.61872 1.61872 Alpha virt. eigenvalues -- 1.61872 1.63906 1.63906 1.69271 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86849 1.86849 1.86849 1.90597 1.91315 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92355 1.92355 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21822 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47223 2.47832 2.47832 2.47832 2.66405 Alpha virt. eigenvalues -- 2.66405 2.66405 2.71258 2.71258 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75264 2.95981 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20521 3.20521 3.20521 3.23324 Alpha virt. eigenvalues -- 3.23324 3.23324 3.32440 3.32440 3.96306 Alpha virt. eigenvalues -- 4.31122 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 24 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 25 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 29 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 30 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 61 9 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 62 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 63 2PX -0.00016 -0.00037 0.00021 0.00021 -0.00021 64 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 65 2PZ 0.00016 0.00021 -0.00021 -0.00037 0.00021 66 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 67 3PX 0.00004 0.00160 -0.00002 -0.00002 -0.00018 68 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 69 3PZ -0.00004 -0.00002 0.00002 0.00160 0.00018 70 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 71 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 72 4ZZ 0.00010 -0.00436 0.00436 0.00445 -0.00457 73 4XY -0.00010 0.00008 -0.00008 0.00003 -0.00001 74 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 75 4YZ 0.00010 0.00003 0.00008 0.00008 0.00001 76 10 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 77 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 78 3PX 0.00002 -0.00011 0.00008 0.00008 -0.00003 79 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 80 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 81 11 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 82 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 83 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 84 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 85 3PZ -0.00004 -0.00009 0.00002 -0.00002 -0.00004 86 12 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 87 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 88 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 89 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 90 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 91 13 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 92 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 93 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 94 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 95 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 96 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 97 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 98 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 99 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 100 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 101 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 102 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 103 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 104 4XZ 0.00010 0.00008 0.00003 0.00008 0.00001 105 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 106 14 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 107 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 108 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 109 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 110 3PZ -0.00002 -0.00008 0.00008 -0.00011 0.00003 111 15 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 112 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 113 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 114 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 115 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 116 16 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 117 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 118 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 119 3PY 0.00002 0.00008 -0.00011 0.00008 -0.00003 120 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00000 0.00000 0.00000 0.00050 123 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 126 3S 0.00362 0.00000 0.00000 0.00000 0.00109 127 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 130 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 131 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 132 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 133 4XY 0.00000 0.00000 0.00000 -0.00034 0.00000 134 4XZ 0.00000 0.00000 -0.00034 0.00000 0.00000 135 4YZ 0.00000 -0.00034 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19637 -0.92553 -0.92553 -0.92553 -0.80744 1 1 C 1S -0.05892 -0.09722 -0.09722 -0.09722 0.07372 2 2S 0.11088 0.19078 0.19078 0.19078 -0.14715 3 2PX -0.04264 -0.02470 0.01933 -0.02470 -0.07178 4 2PY -0.04264 -0.02470 -0.02470 0.01933 -0.07178 5 2PZ -0.04264 0.01933 -0.02470 -0.02470 -0.07178 6 3S 0.03493 0.16343 0.16343 0.16343 -0.17541 7 3PX 0.00245 -0.00392 0.00261 -0.00392 -0.00968 8 3PY 0.00245 -0.00392 -0.00392 0.00261 -0.00968 9 3PZ 0.00245 0.00261 -0.00392 -0.00392 -0.00968 10 4XX -0.00044 -0.00268 -0.00772 -0.00268 0.00446 11 4YY -0.00044 -0.00268 -0.00268 -0.00772 0.00446 12 4ZZ -0.00044 -0.00772 -0.00268 -0.00268 0.00446 13 4XY 0.00746 0.00301 0.00058 0.00058 0.00792 14 4XZ 0.00746 0.00058 0.00058 0.00301 0.00792 15 4YZ 0.00746 0.00058 0.00301 0.00058 0.00792 16 2 H 1S 0.02342 0.04840 0.06941 0.06941 -0.07938 17 2S 0.00347 0.00742 0.01770 0.01770 -0.03232 18 3PX -0.00232 -0.00317 -0.00329 -0.00433 0.00271 19 3PY -0.00232 -0.00317 -0.00433 -0.00329 0.00271 20 3PZ 0.00138 0.00361 0.00360 0.00360 -0.00416 21 3 H 1S 0.02342 0.06941 0.04840 0.06941 -0.07938 22 2S 0.00347 0.01770 0.00742 0.01770 -0.03232 23 3PX 0.00138 0.00360 0.00361 0.00360 -0.00416 24 3PY -0.00232 -0.00433 -0.00317 -0.00329 0.00271 25 3PZ -0.00232 -0.00329 -0.00317 -0.00433 0.00271 26 4 H 1S 0.02342 0.06941 0.06941 0.04840 -0.07938 27 2S 0.00347 0.01770 0.01770 0.00742 -0.03232 28 3PX -0.00232 -0.00433 -0.00329 -0.00317 0.00271 29 3PY 0.00138 0.00360 0.00360 0.00361 -0.00416 30 3PZ -0.00232 -0.00329 -0.00433 -0.00317 0.00271 31 5 C 1S -0.05892 -0.09722 0.09722 0.09722 0.07372 32 2S 0.11088 0.19078 -0.19078 -0.19078 -0.14715 33 2PX 0.04264 0.02470 0.01933 -0.02470 0.07178 34 2PY 0.04264 0.02470 -0.02470 0.01933 0.07178 35 2PZ -0.04264 0.01933 0.02470 0.02470 -0.07178 36 3S 0.03493 0.16343 -0.16343 -0.16343 -0.17541 37 3PX -0.00245 0.00392 0.00261 -0.00392 0.00968 38 3PY -0.00245 0.00392 -0.00392 0.00261 0.00968 39 3PZ 0.00245 0.00261 0.00392 0.00392 -0.00968 40 4XX -0.00044 -0.00268 0.00772 0.00268 0.00446 41 4YY -0.00044 -0.00268 0.00268 0.00772 0.00446 42 4ZZ -0.00044 -0.00772 0.00268 0.00268 0.00446 43 4XY 0.00746 0.00301 -0.00058 -0.00058 0.00792 44 4XZ -0.00746 -0.00058 0.00058 0.00301 -0.00792 45 4YZ -0.00746 -0.00058 0.00301 0.00058 -0.00792 46 6 H 1S 0.02342 0.06941 -0.06941 -0.04840 -0.07938 47 2S 0.00347 0.01770 -0.01770 -0.00742 -0.03232 48 3PX 0.00232 0.00433 -0.00329 -0.00317 -0.00271 49 3PY -0.00138 -0.00360 0.00360 0.00361 0.00416 50 3PZ -0.00232 -0.00329 0.00433 0.00317 0.00271 51 7 H 1S 0.02342 0.04840 -0.06941 -0.06941 -0.07938 52 2S 0.00347 0.00742 -0.01770 -0.01770 -0.03232 53 3PX 0.00232 0.00317 -0.00329 -0.00433 -0.00271 54 3PY 0.00232 0.00317 -0.00433 -0.00329 -0.00271 55 3PZ 0.00138 0.00361 -0.00360 -0.00360 -0.00416 56 8 H 1S 0.02342 0.06941 -0.04840 -0.06941 -0.07938 57 2S 0.00347 0.01770 -0.00742 -0.01770 -0.03232 58 3PX -0.00138 -0.00360 0.00361 0.00360 0.00416 59 3PY 0.00232 0.00433 -0.00317 -0.00329 -0.00271 60 3PZ -0.00232 -0.00329 0.00317 0.00433 0.00271 61 9 C 1S -0.05892 0.09722 -0.09722 0.09722 0.07372 62 2S 0.11088 -0.19078 0.19078 -0.19078 -0.14715 63 2PX -0.04264 0.02470 0.01933 0.02470 -0.07178 64 2PY 0.04264 -0.02470 0.02470 0.01933 0.07178 65 2PZ 0.04264 0.01933 0.02470 -0.02470 0.07178 66 3S 0.03493 -0.16343 0.16343 -0.16343 -0.17541 67 3PX 0.00245 0.00392 0.00261 0.00392 -0.00968 68 3PY -0.00245 -0.00392 0.00392 0.00261 0.00968 69 3PZ -0.00245 0.00261 0.00392 -0.00392 0.00968 70 4XX -0.00044 0.00268 -0.00772 0.00268 0.00446 71 4YY -0.00044 0.00268 -0.00268 0.00772 0.00446 72 4ZZ -0.00044 0.00772 -0.00268 0.00268 0.00446 73 4XY -0.00746 0.00301 -0.00058 0.00058 -0.00792 74 4XZ -0.00746 0.00058 -0.00058 0.00301 -0.00792 75 4YZ 0.00746 -0.00058 0.00301 -0.00058 0.00792 76 10 H 1S 0.02342 -0.06941 0.04840 -0.06941 -0.07938 77 2S 0.00347 -0.01770 0.00742 -0.01770 -0.03232 78 3PX 0.00138 -0.00360 0.00361 -0.00360 -0.00416 79 3PY 0.00232 -0.00433 0.00317 -0.00329 -0.00271 80 3PZ 0.00232 -0.00329 0.00317 -0.00433 -0.00271 81 11 H 1S 0.02342 -0.06941 0.06941 -0.04840 -0.07938 82 2S 0.00347 -0.01770 0.01770 -0.00742 -0.03232 83 3PX -0.00232 0.00433 -0.00329 0.00317 0.00271 84 3PY -0.00138 0.00360 -0.00360 0.00361 0.00416 85 3PZ 0.00232 -0.00329 0.00433 -0.00317 -0.00271 86 12 H 1S 0.02342 -0.04840 0.06941 -0.06941 -0.07938 87 2S 0.00347 -0.00742 0.01770 -0.01770 -0.03232 88 3PX -0.00232 0.00317 -0.00329 0.00433 0.00271 89 3PY 0.00232 -0.00317 0.00433 -0.00329 -0.00271 90 3PZ -0.00138 0.00361 -0.00360 0.00360 0.00416 91 13 C 1S -0.05892 0.09722 0.09722 -0.09722 0.07372 92 2S 0.11088 -0.19078 -0.19078 0.19078 -0.14715 93 2PX 0.04264 -0.02470 0.01933 0.02470 0.07178 94 2PY -0.04264 0.02470 0.02470 0.01933 -0.07178 95 2PZ 0.04264 0.01933 -0.02470 0.02470 0.07178 96 3S 0.03493 -0.16343 -0.16343 0.16343 -0.17541 97 3PX -0.00245 -0.00392 0.00261 0.00392 0.00968 98 3PY 0.00245 0.00392 0.00392 0.00261 -0.00968 99 3PZ -0.00245 0.00261 -0.00392 0.00392 0.00968 100 4XX -0.00044 0.00268 0.00772 -0.00268 0.00446 101 4YY -0.00044 0.00268 0.00268 -0.00772 0.00446 102 4ZZ -0.00044 0.00772 0.00268 -0.00268 0.00446 103 4XY -0.00746 0.00301 0.00058 -0.00058 -0.00792 104 4XZ 0.00746 -0.00058 -0.00058 0.00301 0.00792 105 4YZ -0.00746 0.00058 0.00301 -0.00058 -0.00792 106 14 H 1S 0.02342 -0.04840 -0.06941 0.06941 -0.07938 107 2S 0.00347 -0.00742 -0.01770 0.01770 -0.03232 108 3PX 0.00232 -0.00317 -0.00329 0.00433 -0.00271 109 3PY -0.00232 0.00317 0.00433 -0.00329 0.00271 110 3PZ -0.00138 0.00361 0.00360 -0.00360 0.00416 111 15 H 1S 0.02342 -0.06941 -0.04840 0.06941 -0.07938 112 2S 0.00347 -0.01770 -0.00742 0.01770 -0.03232 113 3PX -0.00138 0.00360 0.00361 -0.00360 0.00416 114 3PY -0.00232 0.00433 0.00317 -0.00329 0.00271 115 3PZ 0.00232 -0.00329 -0.00317 0.00433 -0.00271 116 16 H 1S 0.02342 -0.06941 -0.06941 0.04840 -0.07938 117 2S 0.00347 -0.01770 -0.01770 0.00742 -0.03232 118 3PX 0.00232 -0.00433 -0.00329 0.00317 -0.00271 119 3PY 0.00138 -0.00360 -0.00360 0.00361 -0.00416 120 3PZ 0.00232 -0.00329 -0.00433 0.00317 -0.00271 121 17 N 1S -0.18455 0.00000 0.00000 0.00000 -0.10172 122 2S 0.37964 0.00000 0.00000 0.00000 0.23468 123 2PX 0.00000 0.00000 0.23755 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.23755 0.00000 125 2PZ 0.00000 0.23755 0.00000 0.00000 0.00000 126 3S 0.43078 0.00000 0.00000 0.00000 0.36809 127 3PX 0.00000 0.00000 0.11791 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.11791 0.00000 129 3PZ 0.00000 0.11791 0.00000 0.00000 0.00000 130 4XX -0.00501 0.00000 0.00000 0.00000 -0.00606 131 4YY -0.00501 0.00000 0.00000 0.00000 -0.00606 132 4ZZ -0.00501 0.00000 0.00000 0.00000 -0.00606 133 4XY 0.00000 0.01367 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.01367 0.00000 135 4YZ 0.00000 0.00000 0.01367 0.00000 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62246 1 1 C 1S 0.03009 0.03009 0.03009 0.00000 0.00000 2 2S -0.05961 -0.05961 -0.05961 0.00000 0.00000 3 2PX 0.03811 -0.13838 -0.13838 -0.06124 0.18286 4 2PY -0.13838 -0.13838 0.03811 -0.12774 -0.14447 5 2PZ -0.13838 0.03811 -0.13838 0.18898 -0.03840 6 3S -0.10483 -0.10483 -0.10483 0.00000 0.00000 7 3PX 0.02436 -0.04212 -0.04212 -0.03210 0.09586 8 3PY -0.04212 -0.04212 0.02436 -0.06697 -0.07573 9 3PZ -0.04212 0.02436 -0.04212 0.09907 -0.02013 10 4XX -0.00541 0.00530 0.00530 0.00070 -0.00208 11 4YY 0.00530 0.00530 -0.00541 0.00145 0.00164 12 4ZZ 0.00530 -0.00541 0.00530 -0.00215 0.00044 13 4XY 0.00650 0.00427 0.00650 -0.00573 0.00116 14 4XZ 0.00650 0.00650 0.00427 0.00387 0.00438 15 4YZ 0.00427 0.00650 0.00650 0.00186 -0.00554 16 2 H 1S -0.01307 -0.12385 -0.01307 -0.12982 0.02638 17 2S 0.00088 -0.07001 0.00088 -0.07886 0.01602 18 3PX 0.00109 0.00295 -0.00140 0.00373 0.00255 19 3PY -0.00140 0.00295 0.00109 0.00244 -0.00380 20 3PZ -0.00341 -0.00331 -0.00341 -0.00097 0.00020 21 3 H 1S -0.12385 -0.01307 -0.01307 0.04207 -0.12561 22 2S -0.07001 0.00088 0.00088 0.02555 -0.07630 23 3PX -0.00331 -0.00341 -0.00341 0.00031 -0.00093 24 3PY 0.00295 -0.00140 0.00109 -0.00407 0.00195 25 3PZ 0.00295 0.00109 -0.00140 0.00207 0.00401 26 4 H 1S -0.01307 -0.01307 -0.12385 0.08775 0.09924 27 2S 0.00088 0.00088 -0.07001 0.05330 0.06028 28 3PX 0.00109 -0.00140 0.00295 -0.00451 -0.00021 29 3PY -0.00341 -0.00341 -0.00331 0.00065 0.00074 30 3PZ -0.00140 0.00109 0.00295 0.00034 -0.00450 31 5 C 1S -0.03009 0.03009 -0.03009 0.00000 0.00000 32 2S 0.05961 -0.05961 0.05961 0.00000 0.00000 33 2PX 0.03811 0.13838 -0.13838 0.06124 -0.18286 34 2PY -0.13838 0.13838 0.03811 0.12774 0.14447 35 2PZ 0.13838 0.03811 0.13838 0.18898 -0.03840 36 3S 0.10483 -0.10483 0.10483 0.00000 0.00000 37 3PX 0.02436 0.04212 -0.04212 0.03210 -0.09586 38 3PY -0.04212 0.04212 0.02436 0.06697 0.07573 39 3PZ 0.04212 0.02436 0.04212 0.09907 -0.02013 40 4XX 0.00541 0.00530 -0.00530 0.00070 -0.00208 41 4YY -0.00530 0.00530 0.00541 0.00145 0.00164 42 4ZZ -0.00530 -0.00541 -0.00530 -0.00215 0.00044 43 4XY -0.00650 0.00427 -0.00650 -0.00573 0.00116 44 4XZ 0.00650 -0.00650 0.00427 -0.00387 -0.00438 45 4YZ 0.00427 -0.00650 0.00650 -0.00186 0.00554 46 6 H 1S 0.01307 -0.01307 0.12385 0.08775 0.09924 47 2S -0.00088 0.00088 0.07001 0.05330 0.06028 48 3PX 0.00109 0.00140 0.00295 0.00451 0.00021 49 3PY -0.00341 0.00341 -0.00331 -0.00065 -0.00074 50 3PZ 0.00140 0.00109 -0.00295 0.00034 -0.00450 51 7 H 1S 0.01307 -0.12385 0.01307 -0.12982 0.02638 52 2S -0.00088 -0.07001 -0.00088 -0.07886 0.01602 53 3PX 0.00109 -0.00295 -0.00140 -0.00373 -0.00255 54 3PY -0.00140 -0.00295 0.00109 -0.00244 0.00380 55 3PZ 0.00341 -0.00331 0.00341 -0.00097 0.00020 56 8 H 1S 0.12385 -0.01307 0.01307 0.04207 -0.12561 57 2S 0.07001 0.00088 -0.00088 0.02555 -0.07630 58 3PX -0.00331 0.00341 -0.00341 -0.00031 0.00093 59 3PY 0.00295 0.00140 0.00109 0.00407 -0.00195 60 3PZ -0.00295 0.00109 0.00140 0.00207 0.00401 61 9 C 1S 0.03009 -0.03009 -0.03009 0.00000 0.00000 62 2S -0.05961 0.05961 0.05961 0.00000 0.00000 63 2PX 0.03811 0.13838 0.13838 -0.06124 0.18286 64 2PY 0.13838 -0.13838 0.03811 0.12774 0.14447 65 2PZ 0.13838 0.03811 -0.13838 -0.18898 0.03840 66 3S -0.10483 0.10483 0.10483 0.00000 0.00000 67 3PX 0.02436 0.04212 0.04212 -0.03210 0.09586 68 3PY 0.04212 -0.04212 0.02436 0.06697 0.07573 69 3PZ 0.04212 0.02436 -0.04212 -0.09907 0.02013 70 4XX -0.00541 -0.00530 -0.00530 0.00070 -0.00208 71 4YY 0.00530 -0.00530 0.00541 0.00145 0.00164 72 4ZZ 0.00530 0.00541 -0.00530 -0.00215 0.00044 73 4XY -0.00650 0.00427 0.00650 0.00573 -0.00116 74 4XZ -0.00650 0.00650 0.00427 -0.00387 -0.00438 75 4YZ 0.00427 -0.00650 -0.00650 0.00186 -0.00554 76 10 H 1S -0.12385 0.01307 0.01307 0.04207 -0.12561 77 2S -0.07001 -0.00088 -0.00088 0.02555 -0.07630 78 3PX -0.00331 0.00341 0.00341 0.00031 -0.00093 79 3PY -0.00295 -0.00140 0.00109 0.00407 -0.00195 80 3PZ -0.00295 0.00109 -0.00140 -0.00207 -0.00401 81 11 H 1S -0.01307 0.01307 0.12385 0.08775 0.09924 82 2S 0.00088 -0.00088 0.07001 0.05330 0.06028 83 3PX 0.00109 0.00140 -0.00295 -0.00451 -0.00021 84 3PY 0.00341 -0.00341 -0.00331 -0.00065 -0.00074 85 3PZ 0.00140 0.00109 0.00295 -0.00034 0.00450 86 12 H 1S -0.01307 0.12385 0.01307 -0.12982 0.02638 87 2S 0.00088 0.07001 -0.00088 -0.07886 0.01602 88 3PX 0.00109 -0.00295 0.00140 0.00373 0.00255 89 3PY 0.00140 0.00295 0.00109 -0.00244 0.00380 90 3PZ 0.00341 -0.00331 -0.00341 0.00097 -0.00020 91 13 C 1S -0.03009 -0.03009 0.03009 0.00000 0.00000 92 2S 0.05961 0.05961 -0.05961 0.00000 0.00000 93 2PX 0.03811 -0.13838 0.13838 0.06124 -0.18286 94 2PY 0.13838 0.13838 0.03811 -0.12774 -0.14447 95 2PZ -0.13838 0.03811 0.13838 -0.18898 0.03840 96 3S 0.10483 0.10483 -0.10483 0.00000 0.00000 97 3PX 0.02436 -0.04212 0.04212 0.03210 -0.09586 98 3PY 0.04212 0.04212 0.02436 -0.06697 -0.07573 99 3PZ -0.04212 0.02436 0.04212 -0.09907 0.02013 100 4XX 0.00541 -0.00530 0.00530 0.00070 -0.00208 101 4YY -0.00530 -0.00530 -0.00541 0.00145 0.00164 102 4ZZ -0.00530 0.00541 0.00530 -0.00215 0.00044 103 4XY 0.00650 0.00427 -0.00650 0.00573 -0.00116 104 4XZ -0.00650 -0.00650 0.00427 0.00387 0.00438 105 4YZ 0.00427 0.00650 -0.00650 -0.00186 0.00554 106 14 H 1S 0.01307 0.12385 -0.01307 -0.12982 0.02638 107 2S -0.00088 0.07001 0.00088 -0.07886 0.01602 108 3PX 0.00109 0.00295 0.00140 -0.00373 -0.00255 109 3PY 0.00140 -0.00295 0.00109 0.00244 -0.00380 110 3PZ -0.00341 -0.00331 0.00341 0.00097 -0.00020 111 15 H 1S 0.12385 0.01307 -0.01307 0.04207 -0.12561 112 2S 0.07001 -0.00088 0.00088 0.02555 -0.07630 113 3PX -0.00331 -0.00341 0.00341 -0.00031 0.00093 114 3PY -0.00295 0.00140 0.00109 -0.00407 0.00195 115 3PZ 0.00295 0.00109 0.00140 -0.00207 -0.00401 116 16 H 1S 0.01307 0.01307 -0.12385 0.08775 0.09924 117 2S -0.00088 -0.00088 -0.07001 0.05330 0.06028 118 3PX 0.00109 -0.00140 -0.00295 0.00451 0.00021 119 3PY 0.00341 0.00341 -0.00331 0.00065 0.00074 120 3PZ -0.00140 0.00109 -0.00295 -0.00034 0.00450 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.31990 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.31990 0.00000 0.00000 125 2PZ 0.00000 0.31990 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.21293 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.21293 0.00000 0.00000 129 3PZ 0.00000 0.21293 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.00678 0.02025 131 4YY 0.00000 0.00000 0.00000 -0.01415 -0.01600 132 4ZZ 0.00000 0.00000 0.00000 0.02093 -0.00425 133 4XY 0.00000 -0.00670 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.00670 0.00000 0.00000 135 4YZ -0.00670 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1)--O (T1)--O (T1)--O (T2)--O (T2)--O Eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 1 1 C 1S 0.00000 0.00000 0.00000 -0.00966 -0.00966 2 2S 0.00000 0.00000 0.00000 0.02291 0.02291 3 2PX 0.17290 0.17290 0.00000 -0.02221 -0.22374 4 2PY -0.17290 0.00000 0.17290 -0.02221 -0.02221 5 2PZ 0.00000 -0.17290 -0.17290 -0.22374 -0.02221 6 3S 0.00000 0.00000 0.00000 0.03604 0.03604 7 3PX 0.07807 0.07807 0.00000 -0.00129 -0.09436 8 3PY -0.07807 0.00000 0.07807 -0.00129 -0.00129 9 3PZ 0.00000 -0.07807 -0.07807 -0.09436 -0.00129 10 4XX -0.00100 -0.00100 0.00000 0.00132 -0.00371 11 4YY 0.00100 0.00000 -0.00100 0.00132 0.00132 12 4ZZ 0.00000 0.00100 0.00100 -0.00371 0.00132 13 4XY 0.00000 0.00945 0.00945 0.01750 0.00071 14 4XZ 0.00945 0.00000 -0.00945 0.00071 0.00071 15 4YZ -0.00945 -0.00945 0.00000 0.00071 0.01750 16 2 H 1S 0.00000 0.12902 0.12902 0.08627 -0.08419 17 2S 0.00000 0.09718 0.09718 0.06958 -0.08310 18 3PX 0.00259 -0.00108 -0.00427 -0.00305 -0.00108 19 3PY -0.00259 -0.00427 -0.00108 -0.00305 0.00271 20 3PZ 0.00000 0.00096 0.00096 -0.00215 -0.00159 21 3 H 1S -0.12902 -0.12902 0.00000 -0.08419 0.08627 22 2S -0.09718 -0.09718 0.00000 -0.08310 0.06958 23 3PX -0.00096 -0.00096 0.00000 -0.00159 -0.00215 24 3PY 0.00108 0.00427 0.00259 0.00271 -0.00305 25 3PZ 0.00427 0.00108 -0.00259 -0.00108 -0.00305 26 4 H 1S 0.12902 0.00000 -0.12902 -0.08419 -0.08419 27 2S 0.09718 0.00000 -0.09718 -0.08310 -0.08310 28 3PX -0.00108 0.00259 0.00427 0.00271 -0.00108 29 3PY 0.00096 0.00000 -0.00096 -0.00159 -0.00159 30 3PZ -0.00427 -0.00259 0.00108 -0.00108 0.00271 31 5 C 1S 0.00000 0.00000 0.00000 -0.00966 0.00966 32 2S 0.00000 0.00000 0.00000 0.02291 -0.02291 33 2PX -0.17290 0.17290 0.00000 0.02221 -0.22374 34 2PY 0.17290 0.00000 0.17290 0.02221 -0.02221 35 2PZ 0.00000 0.17290 0.17290 -0.22374 0.02221 36 3S 0.00000 0.00000 0.00000 0.03604 -0.03604 37 3PX -0.07807 0.07807 0.00000 0.00129 -0.09436 38 3PY 0.07807 0.00000 0.07807 0.00129 -0.00129 39 3PZ 0.00000 0.07807 0.07807 -0.09436 0.00129 40 4XX -0.00100 0.00100 0.00000 0.00132 0.00371 41 4YY 0.00100 0.00000 0.00100 0.00132 -0.00132 42 4ZZ 0.00000 -0.00100 -0.00100 -0.00371 -0.00132 43 4XY 0.00000 -0.00945 -0.00945 0.01750 -0.00071 44 4XZ -0.00945 0.00000 -0.00945 -0.00071 0.00071 45 4YZ 0.00945 -0.00945 0.00000 -0.00071 0.01750 46 6 H 1S 0.12902 0.00000 0.12902 -0.08419 0.08419 47 2S 0.09718 0.00000 0.09718 -0.08310 0.08310 48 3PX 0.00108 0.00259 0.00427 -0.00271 -0.00108 49 3PY -0.00096 0.00000 -0.00096 0.00159 -0.00159 50 3PZ -0.00427 0.00259 -0.00108 -0.00108 -0.00271 51 7 H 1S 0.00000 -0.12902 -0.12902 0.08627 0.08419 52 2S 0.00000 -0.09718 -0.09718 0.06958 0.08310 53 3PX -0.00259 -0.00108 -0.00427 0.00305 -0.00108 54 3PY 0.00259 -0.00427 -0.00108 0.00305 0.00271 55 3PZ 0.00000 -0.00096 -0.00096 -0.00215 0.00159 56 8 H 1S -0.12902 0.12902 0.00000 -0.08419 -0.08627 57 2S -0.09718 0.09718 0.00000 -0.08310 -0.06958 58 3PX 0.00096 -0.00096 0.00000 0.00159 -0.00215 59 3PY -0.00108 0.00427 0.00259 -0.00271 -0.00305 60 3PZ 0.00427 -0.00108 0.00259 -0.00108 0.00305 61 9 C 1S 0.00000 0.00000 0.00000 0.00966 -0.00966 62 2S 0.00000 0.00000 0.00000 -0.02291 0.02291 63 2PX -0.17290 -0.17290 0.00000 0.02221 -0.22374 64 2PY -0.17290 0.00000 -0.17290 -0.02221 0.02221 65 2PZ 0.00000 -0.17290 0.17290 -0.22374 0.02221 66 3S 0.00000 0.00000 0.00000 -0.03604 0.03604 67 3PX -0.07807 -0.07807 0.00000 0.00129 -0.09436 68 3PY -0.07807 0.00000 -0.07807 -0.00129 0.00129 69 3PZ 0.00000 -0.07807 0.07807 -0.09436 0.00129 70 4XX 0.00100 0.00100 0.00000 -0.00132 -0.00371 71 4YY -0.00100 0.00000 -0.00100 -0.00132 0.00132 72 4ZZ 0.00000 -0.00100 0.00100 0.00371 0.00132 73 4XY 0.00000 0.00945 -0.00945 0.01750 -0.00071 74 4XZ 0.00945 0.00000 0.00945 0.00071 -0.00071 75 4YZ 0.00945 0.00945 0.00000 -0.00071 0.01750 76 10 H 1S 0.12902 0.12902 0.00000 0.08419 0.08627 77 2S 0.09718 0.09718 0.00000 0.08310 0.06958 78 3PX 0.00096 0.00096 0.00000 0.00159 -0.00215 79 3PY 0.00108 0.00427 -0.00259 0.00271 0.00305 80 3PZ 0.00427 0.00108 0.00259 -0.00108 0.00305 81 11 H 1S -0.12902 0.00000 -0.12902 0.08419 -0.08419 82 2S -0.09718 0.00000 -0.09718 0.08310 -0.08310 83 3PX 0.00108 -0.00259 0.00427 -0.00271 -0.00108 84 3PY 0.00096 0.00000 0.00096 -0.00159 0.00159 85 3PZ -0.00427 -0.00259 -0.00108 -0.00108 -0.00271 86 12 H 1S 0.00000 -0.12902 0.12902 -0.08627 -0.08419 87 2S 0.00000 -0.09718 0.09718 -0.06958 -0.08310 88 3PX -0.00259 0.00108 -0.00427 0.00305 -0.00108 89 3PY -0.00259 -0.00427 0.00108 -0.00305 -0.00271 90 3PZ 0.00000 0.00096 -0.00096 -0.00215 0.00159 91 13 C 1S 0.00000 0.00000 0.00000 0.00966 0.00966 92 2S 0.00000 0.00000 0.00000 -0.02291 -0.02291 93 2PX 0.17290 -0.17290 0.00000 -0.02221 -0.22374 94 2PY 0.17290 0.00000 -0.17290 0.02221 0.02221 95 2PZ 0.00000 0.17290 -0.17290 -0.22374 -0.02221 96 3S 0.00000 0.00000 0.00000 -0.03604 -0.03604 97 3PX 0.07807 -0.07807 0.00000 -0.00129 -0.09436 98 3PY 0.07807 0.00000 -0.07807 0.00129 0.00129 99 3PZ 0.00000 0.07807 -0.07807 -0.09436 -0.00129 100 4XX 0.00100 -0.00100 0.00000 -0.00132 0.00371 101 4YY -0.00100 0.00000 0.00100 -0.00132 -0.00132 102 4ZZ 0.00000 0.00100 -0.00100 0.00371 -0.00132 103 4XY 0.00000 -0.00945 0.00945 0.01750 0.00071 104 4XZ -0.00945 0.00000 0.00945 -0.00071 -0.00071 105 4YZ -0.00945 0.00945 0.00000 0.00071 0.01750 106 14 H 1S 0.00000 0.12902 -0.12902 -0.08627 0.08419 107 2S 0.00000 0.09718 -0.09718 -0.06958 0.08310 108 3PX 0.00259 0.00108 -0.00427 -0.00305 -0.00108 109 3PY 0.00259 -0.00427 0.00108 0.00305 -0.00271 110 3PZ 0.00000 -0.00096 0.00096 -0.00215 -0.00159 111 15 H 1S 0.12902 -0.12902 0.00000 0.08419 -0.08627 112 2S 0.09718 -0.09718 0.00000 0.08310 -0.06958 113 3PX -0.00096 0.00096 0.00000 -0.00159 -0.00215 114 3PY -0.00108 0.00427 -0.00259 -0.00271 0.00305 115 3PZ 0.00427 -0.00108 -0.00259 -0.00108 -0.00305 116 16 H 1S -0.12902 0.00000 0.12902 0.08419 0.08419 117 2S -0.09718 0.00000 0.09718 0.08310 0.08310 118 3PX -0.00108 -0.00259 0.00427 0.00271 -0.00108 119 3PY -0.00096 0.00000 0.00096 0.00159 0.00159 120 3PZ -0.00427 0.00259 0.00108 -0.00108 0.00271 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.32677 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.32677 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.17626 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.17626 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.02120 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.02120 21 22 23 24 25 (T2)--O (A1)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- -0.57932 -0.13304 -0.06866 -0.06664 -0.06664 1 1 C 1S -0.00966 -0.03756 0.07782 0.03512 0.03512 2 2S 0.02291 0.06587 -0.10857 -0.06645 -0.06645 3 2PX -0.02221 0.10166 0.07262 0.01303 0.22629 4 2PY -0.22374 0.10166 0.07262 0.01303 0.01303 5 2PZ -0.02221 0.10166 0.07262 0.22629 0.01303 6 3S 0.03604 0.52334 -1.10013 -0.33838 -0.33838 7 3PX -0.00129 0.27880 0.20143 0.00013 0.56406 8 3PY -0.09436 0.27880 0.20143 0.00013 0.00013 9 3PZ -0.00129 0.27880 0.20143 0.56406 0.00013 10 4XX 0.00132 -0.00532 0.00502 0.00601 -0.00301 11 4YY -0.00371 -0.00532 0.00502 0.00601 0.00601 12 4ZZ 0.00132 -0.00532 0.00502 -0.00301 0.00601 13 4XY 0.00071 0.00798 0.00875 0.01308 -0.00095 14 4XZ 0.01750 0.00798 0.00875 -0.00095 -0.00095 15 4YZ 0.00071 0.00798 0.00875 -0.00095 0.01308 16 2 H 1S -0.08419 -0.01285 0.00756 0.04565 -0.03091 17 2S -0.08310 -0.35529 0.34971 0.66411 -0.30161 18 3PX 0.00271 0.00157 0.00339 0.00389 0.00446 19 3PY -0.00108 0.00157 0.00339 0.00389 -0.00072 20 3PZ -0.00159 0.00924 0.00267 0.00034 0.00400 21 3 H 1S -0.08419 -0.01285 0.00756 -0.03091 0.04565 22 2S -0.08310 -0.35529 0.34971 -0.30161 0.66411 23 3PX -0.00159 0.00924 0.00267 0.00400 0.00034 24 3PY -0.00108 0.00157 0.00339 -0.00072 0.00389 25 3PZ 0.00271 0.00157 0.00339 0.00446 0.00389 26 4 H 1S 0.08627 -0.01285 0.00756 -0.03091 -0.03091 27 2S 0.06958 -0.35529 0.34971 -0.30161 -0.30161 28 3PX -0.00305 0.00157 0.00339 -0.00072 0.00446 29 3PY -0.00215 0.00924 0.00267 0.00400 0.00400 30 3PZ -0.00305 0.00157 0.00339 0.00446 -0.00072 31 5 C 1S 0.00966 -0.03756 0.07782 0.03512 -0.03512 32 2S -0.02291 0.06587 -0.10857 -0.06645 0.06645 33 2PX -0.02221 -0.10166 -0.07262 -0.01303 0.22629 34 2PY -0.22374 -0.10166 -0.07262 -0.01303 0.01303 35 2PZ 0.02221 0.10166 0.07262 0.22629 -0.01303 36 3S -0.03604 0.52334 -1.10013 -0.33838 0.33838 37 3PX -0.00129 -0.27880 -0.20143 -0.00013 0.56406 38 3PY -0.09436 -0.27880 -0.20143 -0.00013 0.00013 39 3PZ 0.00129 0.27880 0.20143 0.56406 -0.00013 40 4XX -0.00132 -0.00532 0.00502 0.00601 0.00301 41 4YY 0.00371 -0.00532 0.00502 0.00601 -0.00601 42 4ZZ -0.00132 -0.00532 0.00502 -0.00301 -0.00601 43 4XY -0.00071 0.00798 0.00875 0.01308 0.00095 44 4XZ 0.01750 -0.00798 -0.00875 0.00095 -0.00095 45 4YZ 0.00071 -0.00798 -0.00875 0.00095 0.01308 46 6 H 1S -0.08627 -0.01285 0.00756 -0.03091 0.03091 47 2S -0.06958 -0.35529 0.34971 -0.30161 0.30161 48 3PX -0.00305 -0.00157 -0.00339 0.00072 0.00446 49 3PY -0.00215 -0.00924 -0.00267 -0.00400 0.00400 50 3PZ 0.00305 0.00157 0.00339 0.00446 0.00072 51 7 H 1S 0.08419 -0.01285 0.00756 0.04565 0.03091 52 2S 0.08310 -0.35529 0.34971 0.66411 0.30161 53 3PX 0.00271 -0.00157 -0.00339 -0.00389 0.00446 54 3PY -0.00108 -0.00157 -0.00339 -0.00389 -0.00072 55 3PZ 0.00159 0.00924 0.00267 0.00034 -0.00400 56 8 H 1S 0.08419 -0.01285 0.00756 -0.03091 -0.04565 57 2S 0.08310 -0.35529 0.34971 -0.30161 -0.66411 58 3PX -0.00159 -0.00924 -0.00267 -0.00400 0.00034 59 3PY -0.00108 -0.00157 -0.00339 0.00072 0.00389 60 3PZ -0.00271 0.00157 0.00339 0.00446 -0.00389 61 9 C 1S 0.00966 -0.03756 0.07782 -0.03512 0.03512 62 2S -0.02291 0.06587 -0.10857 0.06645 -0.06645 63 2PX 0.02221 0.10166 0.07262 -0.01303 0.22629 64 2PY -0.22374 -0.10166 -0.07262 0.01303 -0.01303 65 2PZ -0.02221 -0.10166 -0.07262 0.22629 -0.01303 66 3S -0.03604 0.52334 -1.10013 0.33838 -0.33838 67 3PX 0.00129 0.27880 0.20143 -0.00013 0.56406 68 3PY -0.09436 -0.27880 -0.20143 0.00013 -0.00013 69 3PZ -0.00129 -0.27880 -0.20143 0.56406 -0.00013 70 4XX -0.00132 -0.00532 0.00502 -0.00601 -0.00301 71 4YY 0.00371 -0.00532 0.00502 -0.00601 0.00601 72 4ZZ -0.00132 -0.00532 0.00502 0.00301 0.00601 73 4XY 0.00071 -0.00798 -0.00875 0.01308 0.00095 74 4XZ 0.01750 -0.00798 -0.00875 -0.00095 0.00095 75 4YZ -0.00071 0.00798 0.00875 0.00095 0.01308 76 10 H 1S 0.08419 -0.01285 0.00756 0.03091 0.04565 77 2S 0.08310 -0.35529 0.34971 0.30161 0.66411 78 3PX 0.00159 0.00924 0.00267 -0.00400 0.00034 79 3PY -0.00108 -0.00157 -0.00339 -0.00072 -0.00389 80 3PZ 0.00271 -0.00157 -0.00339 0.00446 -0.00389 81 11 H 1S -0.08627 -0.01285 0.00756 0.03091 -0.03091 82 2S -0.06958 -0.35529 0.34971 0.30161 -0.30161 83 3PX 0.00305 0.00157 0.00339 0.00072 0.00446 84 3PY -0.00215 -0.00924 -0.00267 0.00400 -0.00400 85 3PZ -0.00305 -0.00157 -0.00339 0.00446 0.00072 86 12 H 1S 0.08419 -0.01285 0.00756 -0.04565 -0.03091 87 2S 0.08310 -0.35529 0.34971 -0.66411 -0.30161 88 3PX -0.00271 0.00157 0.00339 -0.00389 0.00446 89 3PY -0.00108 -0.00157 -0.00339 0.00389 0.00072 90 3PZ -0.00159 -0.00924 -0.00267 0.00034 -0.00400 91 13 C 1S -0.00966 -0.03756 0.07782 -0.03512 -0.03512 92 2S 0.02291 0.06587 -0.10857 0.06645 0.06645 93 2PX 0.02221 -0.10166 -0.07262 0.01303 0.22629 94 2PY -0.22374 0.10166 0.07262 -0.01303 -0.01303 95 2PZ 0.02221 -0.10166 -0.07262 0.22629 0.01303 96 3S 0.03604 0.52334 -1.10013 0.33838 0.33838 97 3PX 0.00129 -0.27880 -0.20143 0.00013 0.56406 98 3PY -0.09436 0.27880 0.20143 -0.00013 -0.00013 99 3PZ 0.00129 -0.27880 -0.20143 0.56406 0.00013 100 4XX 0.00132 -0.00532 0.00502 -0.00601 0.00301 101 4YY -0.00371 -0.00532 0.00502 -0.00601 -0.00601 102 4ZZ 0.00132 -0.00532 0.00502 0.00301 -0.00601 103 4XY -0.00071 -0.00798 -0.00875 0.01308 -0.00095 104 4XZ 0.01750 0.00798 0.00875 0.00095 0.00095 105 4YZ -0.00071 -0.00798 -0.00875 -0.00095 0.01308 106 14 H 1S -0.08419 -0.01285 0.00756 -0.04565 0.03091 107 2S -0.08310 -0.35529 0.34971 -0.66411 0.30161 108 3PX -0.00271 -0.00157 -0.00339 0.00389 0.00446 109 3PY -0.00108 0.00157 0.00339 -0.00389 0.00072 110 3PZ 0.00159 -0.00924 -0.00267 0.00034 0.00400 111 15 H 1S -0.08419 -0.01285 0.00756 0.03091 -0.04565 112 2S -0.08310 -0.35529 0.34971 0.30161 -0.66411 113 3PX 0.00159 -0.00924 -0.00267 0.00400 0.00034 114 3PY -0.00108 0.00157 0.00339 0.00072 -0.00389 115 3PZ -0.00271 -0.00157 -0.00339 0.00446 0.00389 116 16 H 1S 0.08627 -0.01285 0.00756 0.03091 0.03091 117 2S 0.06958 -0.35529 0.34971 0.30161 0.30161 118 3PX 0.00305 -0.00157 -0.00339 -0.00072 0.00446 119 3PY -0.00215 0.00924 0.00267 -0.00400 -0.00400 120 3PZ 0.00305 -0.00157 -0.00339 0.00446 -0.00072 121 17 N 1S 0.00000 -0.08546 -0.14349 0.00000 0.00000 122 2S 0.00000 0.15008 0.23251 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.22580 124 2PY 0.32677 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.22580 0.00000 126 3S 0.00000 1.13198 1.99265 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.39922 128 3PY 0.17626 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.39922 0.00000 130 4XX 0.00000 -0.01319 -0.02844 0.00000 0.00000 131 4YY 0.00000 -0.01319 -0.02844 0.00000 0.00000 132 4ZZ 0.00000 -0.01319 -0.02844 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.03169 0.00000 134 4XZ 0.02120 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03169 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- -0.06664 -0.02632 -0.02632 -0.02632 -0.01161 1 1 C 1S 0.03512 -0.07440 -0.07440 -0.07440 0.00000 2 2S -0.06645 0.10047 0.10047 0.10047 0.00000 3 2PX 0.01303 0.08288 -0.06460 -0.06460 -0.03421 4 2PY 0.22629 -0.06460 0.08288 -0.06460 -0.09840 5 2PZ 0.01303 -0.06460 -0.06460 0.08288 0.13261 6 3S -0.33838 1.24139 1.24139 1.24139 0.00000 7 3PX 0.00013 0.14817 -0.24100 -0.24100 -0.12625 8 3PY 0.56406 -0.24100 0.14817 -0.24100 -0.36311 9 3PZ 0.00013 -0.24100 -0.24100 0.14817 0.48936 10 4XX 0.00601 0.00695 -0.01086 -0.01086 0.00160 11 4YY -0.00301 -0.01086 0.00695 -0.01086 0.00461 12 4ZZ 0.00601 -0.01086 -0.01086 0.00695 -0.00621 13 4XY -0.00095 -0.00220 -0.00220 -0.00688 0.02387 14 4XZ 0.01308 -0.00220 -0.00688 -0.00220 -0.01771 15 4YZ -0.00095 -0.00688 -0.00220 -0.00220 -0.00616 16 2 H 1S -0.03091 0.00104 0.00104 -0.03708 0.11247 17 2S -0.30161 -0.60450 -0.60450 -0.11269 0.82065 18 3PX -0.00072 0.00047 -0.00400 -0.00434 0.00577 19 3PY 0.00446 -0.00400 0.00047 -0.00434 0.00335 20 3PZ 0.00400 0.00336 0.00336 -0.00702 0.00181 21 3 H 1S -0.03091 -0.03708 0.00104 0.00104 -0.02902 22 2S -0.30161 -0.11269 -0.60450 -0.60450 -0.21172 23 3PX 0.00400 -0.00702 0.00336 0.00336 -0.00047 24 3PY 0.00446 -0.00434 0.00047 -0.00400 -0.00552 25 3PZ -0.00072 -0.00434 -0.00400 0.00047 0.00317 26 4 H 1S 0.04565 0.00104 -0.03708 0.00104 -0.08346 27 2S 0.66411 -0.60450 -0.11269 -0.60450 -0.60894 28 3PX 0.00389 0.00047 -0.00434 -0.00400 -0.00652 29 3PY 0.00034 0.00336 -0.00702 0.00336 -0.00134 30 3PZ 0.00389 -0.00400 -0.00434 0.00047 -0.00025 31 5 C 1S -0.03512 0.07440 0.07440 -0.07440 0.00000 32 2S 0.06645 -0.10047 -0.10047 0.10047 0.00000 33 2PX 0.01303 0.08288 -0.06460 0.06460 0.03421 34 2PY 0.22629 -0.06460 0.08288 0.06460 0.09840 35 2PZ -0.01303 0.06460 0.06460 0.08288 0.13261 36 3S 0.33838 -1.24139 -1.24139 1.24139 0.00000 37 3PX 0.00013 0.14817 -0.24100 0.24100 0.12625 38 3PY 0.56406 -0.24100 0.14817 0.24100 0.36311 39 3PZ -0.00013 0.24100 0.24100 0.14817 0.48936 40 4XX -0.00601 -0.00695 0.01086 -0.01086 0.00160 41 4YY 0.00301 0.01086 -0.00695 -0.01086 0.00461 42 4ZZ -0.00601 0.01086 0.01086 0.00695 -0.00621 43 4XY 0.00095 0.00220 0.00220 -0.00688 0.02387 44 4XZ 0.01308 -0.00220 -0.00688 0.00220 0.01771 45 4YZ -0.00095 -0.00688 -0.00220 0.00220 0.00616 46 6 H 1S -0.04565 -0.00104 0.03708 0.00104 -0.08346 47 2S -0.66411 0.60450 0.11269 -0.60450 -0.60894 48 3PX 0.00389 0.00047 -0.00434 0.00400 0.00652 49 3PY 0.00034 0.00336 -0.00702 -0.00336 0.00134 50 3PZ -0.00389 0.00400 0.00434 0.00047 -0.00025 51 7 H 1S 0.03091 -0.00104 -0.00104 -0.03708 0.11247 52 2S 0.30161 0.60450 0.60450 -0.11269 0.82065 53 3PX -0.00072 0.00047 -0.00400 0.00434 -0.00577 54 3PY 0.00446 -0.00400 0.00047 0.00434 -0.00335 55 3PZ -0.00400 -0.00336 -0.00336 -0.00702 0.00181 56 8 H 1S 0.03091 0.03708 -0.00104 0.00104 -0.02902 57 2S 0.30161 0.11269 0.60450 -0.60450 -0.21172 58 3PX 0.00400 -0.00702 0.00336 -0.00336 0.00047 59 3PY 0.00446 -0.00434 0.00047 0.00400 0.00552 60 3PZ 0.00072 0.00434 0.00400 0.00047 0.00317 61 9 C 1S -0.03512 -0.07440 0.07440 0.07440 0.00000 62 2S 0.06645 0.10047 -0.10047 -0.10047 0.00000 63 2PX -0.01303 0.08288 0.06460 0.06460 -0.03421 64 2PY 0.22629 0.06460 0.08288 -0.06460 0.09840 65 2PZ 0.01303 0.06460 -0.06460 0.08288 -0.13261 66 3S 0.33838 1.24139 -1.24139 -1.24139 0.00000 67 3PX -0.00013 0.14817 0.24100 0.24100 -0.12625 68 3PY 0.56406 0.24100 0.14817 -0.24100 0.36311 69 3PZ 0.00013 0.24100 -0.24100 0.14817 -0.48936 70 4XX -0.00601 0.00695 0.01086 0.01086 0.00160 71 4YY 0.00301 -0.01086 -0.00695 0.01086 0.00461 72 4ZZ -0.00601 -0.01086 0.01086 -0.00695 -0.00621 73 4XY -0.00095 0.00220 -0.00220 -0.00688 -0.02387 74 4XZ 0.01308 0.00220 -0.00688 -0.00220 0.01771 75 4YZ 0.00095 -0.00688 0.00220 0.00220 -0.00616 76 10 H 1S 0.03091 -0.03708 -0.00104 -0.00104 -0.02902 77 2S 0.30161 -0.11269 0.60450 0.60450 -0.21172 78 3PX -0.00400 -0.00702 -0.00336 -0.00336 -0.00047 79 3PY 0.00446 0.00434 0.00047 -0.00400 0.00552 80 3PZ -0.00072 0.00434 -0.00400 0.00047 -0.00317 81 11 H 1S -0.04565 0.00104 0.03708 -0.00104 -0.08346 82 2S -0.66411 -0.60450 0.11269 0.60450 -0.60894 83 3PX -0.00389 0.00047 0.00434 0.00400 -0.00652 84 3PY 0.00034 -0.00336 -0.00702 0.00336 0.00134 85 3PZ 0.00389 0.00400 -0.00434 0.00047 0.00025 86 12 H 1S 0.03091 0.00104 -0.00104 0.03708 0.11247 87 2S 0.30161 -0.60450 0.60450 0.11269 0.82065 88 3PX 0.00072 0.00047 0.00400 0.00434 0.00577 89 3PY 0.00446 0.00400 0.00047 -0.00434 -0.00335 90 3PZ 0.00400 -0.00336 0.00336 -0.00702 -0.00181 91 13 C 1S 0.03512 0.07440 -0.07440 0.07440 0.00000 92 2S -0.06645 -0.10047 0.10047 -0.10047 0.00000 93 2PX -0.01303 0.08288 0.06460 -0.06460 0.03421 94 2PY 0.22629 0.06460 0.08288 0.06460 -0.09840 95 2PZ -0.01303 -0.06460 0.06460 0.08288 -0.13261 96 3S -0.33838 -1.24139 1.24139 -1.24139 0.00000 97 3PX -0.00013 0.14817 0.24100 -0.24100 0.12625 98 3PY 0.56406 0.24100 0.14817 0.24100 -0.36311 99 3PZ -0.00013 -0.24100 0.24100 0.14817 -0.48936 100 4XX 0.00601 -0.00695 -0.01086 0.01086 0.00160 101 4YY -0.00301 0.01086 0.00695 0.01086 0.00461 102 4ZZ 0.00601 0.01086 -0.01086 -0.00695 -0.00621 103 4XY 0.00095 -0.00220 0.00220 -0.00688 -0.02387 104 4XZ 0.01308 0.00220 -0.00688 0.00220 -0.01771 105 4YZ 0.00095 -0.00688 0.00220 -0.00220 0.00616 106 14 H 1S -0.03091 -0.00104 0.00104 0.03708 0.11247 107 2S -0.30161 0.60450 -0.60450 0.11269 0.82065 108 3PX 0.00072 0.00047 0.00400 -0.00434 -0.00577 109 3PY 0.00446 0.00400 0.00047 0.00434 0.00335 110 3PZ -0.00400 0.00336 -0.00336 -0.00702 -0.00181 111 15 H 1S -0.03091 0.03708 0.00104 -0.00104 -0.02902 112 2S -0.30161 0.11269 -0.60450 0.60450 -0.21172 113 3PX -0.00400 -0.00702 -0.00336 0.00336 0.00047 114 3PY 0.00446 0.00434 0.00047 0.00400 -0.00552 115 3PZ 0.00072 -0.00434 0.00400 0.00047 -0.00317 116 16 H 1S 0.04565 -0.00104 -0.03708 -0.00104 -0.08346 117 2S 0.66411 0.60450 -0.11269 0.60450 -0.60894 118 3PX -0.00389 0.00047 0.00434 -0.00400 0.00652 119 3PY 0.00034 -0.00336 -0.00702 -0.00336 -0.00134 120 3PZ -0.00389 -0.00400 0.00434 0.00047 0.00025 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.31009 0.00000 0.00000 0.00000 124 2PY 0.22580 0.00000 -0.31009 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.31009 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.90163 0.00000 0.00000 0.00000 128 3PY 0.39922 0.00000 -0.90163 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.90163 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.01137 131 4YY 0.00000 0.00000 0.00000 0.00000 -0.03269 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.04405 133 4XY 0.00000 0.00000 0.00000 0.01643 0.00000 134 4XZ -0.03169 0.00000 0.01643 0.00000 0.00000 135 4YZ 0.00000 0.01643 0.00000 0.00000 0.00000 31 32 33 34 35 (E)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- -0.01161 -0.00428 -0.00428 -0.00428 0.03887 1 1 C 1S 0.00000 -0.02419 -0.02419 -0.02419 0.00000 2 2S 0.00000 0.05129 0.05129 0.05129 0.00000 3 2PX 0.13338 0.08592 0.12750 0.12750 0.17776 4 2PY -0.09632 0.12750 0.12750 0.08592 -0.17776 5 2PZ -0.03706 0.12750 0.08592 0.12750 0.00000 6 3S 0.00000 0.35239 0.35239 0.35239 0.00000 7 3PX 0.49217 0.03983 0.51380 0.51380 0.51879 8 3PY -0.35542 0.51380 0.51380 0.03983 -0.51879 9 3PZ -0.13675 0.51380 0.03983 0.51380 0.00000 10 4XX -0.00625 -0.01426 0.00013 0.00013 0.00110 11 4YY 0.00451 0.00013 0.00013 -0.01426 -0.00110 12 4ZZ 0.00174 0.00013 -0.01426 0.00013 0.00000 13 4XY -0.00667 0.01138 -0.00142 0.01138 0.00000 14 4XZ -0.01733 0.01138 0.01138 -0.00142 -0.00672 15 4YZ 0.02400 -0.00142 0.01138 0.01138 0.00672 16 2 H 1S -0.03143 -0.00579 -0.07202 -0.00579 0.00000 17 2S -0.22933 -0.21430 -0.77745 -0.21430 0.00000 18 3PX 0.00304 -0.00505 0.00156 0.00534 0.00636 19 3PY -0.00559 0.00534 0.00156 -0.00505 -0.00636 20 3PZ -0.00050 0.00614 0.00778 0.00614 0.00000 21 3 H 1S 0.11312 -0.07202 -0.00579 -0.00579 0.05278 22 2S 0.82537 -0.77745 -0.21430 -0.21430 0.83739 23 3PX 0.00182 0.00778 0.00614 0.00614 -0.00086 24 3PY 0.00347 0.00156 0.00534 -0.00505 0.00260 25 3PZ 0.00570 0.00156 -0.00505 0.00534 0.00400 26 4 H 1S -0.08169 -0.00579 -0.00579 -0.07202 -0.05278 27 2S -0.59604 -0.21430 -0.21430 -0.77745 -0.83739 28 3PX -0.00011 -0.00505 0.00534 0.00156 -0.00260 29 3PY -0.00131 0.00614 0.00614 0.00778 0.00086 30 3PZ -0.00651 0.00534 -0.00505 0.00156 -0.00400 31 5 C 1S 0.00000 0.02419 -0.02419 0.02419 0.00000 32 2S 0.00000 -0.05129 0.05129 -0.05129 0.00000 33 2PX -0.13338 0.08592 -0.12750 0.12750 -0.17776 34 2PY 0.09632 0.12750 -0.12750 0.08592 0.17776 35 2PZ -0.03706 -0.12750 0.08592 -0.12750 0.00000 36 3S 0.00000 -0.35239 0.35239 -0.35239 0.00000 37 3PX -0.49217 0.03983 -0.51380 0.51380 -0.51879 38 3PY 0.35542 0.51380 -0.51380 0.03983 0.51879 39 3PZ -0.13675 -0.51380 0.03983 -0.51380 0.00000 40 4XX -0.00625 0.01426 0.00013 -0.00013 0.00110 41 4YY 0.00451 -0.00013 0.00013 0.01426 -0.00110 42 4ZZ 0.00174 -0.00013 -0.01426 -0.00013 0.00000 43 4XY -0.00667 -0.01138 -0.00142 -0.01138 0.00000 44 4XZ 0.01733 0.01138 -0.01138 -0.00142 0.00672 45 4YZ -0.02400 -0.00142 -0.01138 0.01138 -0.00672 46 6 H 1S -0.08169 0.00579 -0.00579 0.07202 -0.05278 47 2S -0.59604 0.21430 -0.21430 0.77745 -0.83739 48 3PX 0.00011 -0.00505 -0.00534 0.00156 0.00260 49 3PY 0.00131 0.00614 -0.00614 0.00778 -0.00086 50 3PZ -0.00651 -0.00534 -0.00505 -0.00156 -0.00400 51 7 H 1S -0.03143 0.00579 -0.07202 0.00579 0.00000 52 2S -0.22933 0.21430 -0.77745 0.21430 0.00000 53 3PX -0.00304 -0.00505 -0.00156 0.00534 -0.00636 54 3PY 0.00559 0.00534 -0.00156 -0.00505 0.00636 55 3PZ -0.00050 -0.00614 0.00778 -0.00614 0.00000 56 8 H 1S 0.11312 0.07202 -0.00579 0.00579 0.05278 57 2S 0.82537 0.77745 -0.21430 0.21430 0.83739 58 3PX -0.00182 0.00778 -0.00614 0.00614 0.00086 59 3PY -0.00347 0.00156 -0.00534 -0.00505 -0.00260 60 3PZ 0.00570 -0.00156 -0.00505 -0.00534 0.00400 61 9 C 1S 0.00000 -0.02419 0.02419 0.02419 0.00000 62 2S 0.00000 0.05129 -0.05129 -0.05129 0.00000 63 2PX 0.13338 0.08592 -0.12750 -0.12750 -0.17776 64 2PY 0.09632 -0.12750 0.12750 0.08592 -0.17776 65 2PZ 0.03706 -0.12750 0.08592 0.12750 0.00000 66 3S 0.00000 0.35239 -0.35239 -0.35239 0.00000 67 3PX 0.49217 0.03983 -0.51380 -0.51380 -0.51879 68 3PY 0.35542 -0.51380 0.51380 0.03983 -0.51879 69 3PZ 0.13675 -0.51380 0.03983 0.51380 0.00000 70 4XX -0.00625 -0.01426 -0.00013 -0.00013 -0.00110 71 4YY 0.00451 0.00013 -0.00013 0.01426 0.00110 72 4ZZ 0.00174 0.00013 0.01426 -0.00013 0.00000 73 4XY 0.00667 -0.01138 -0.00142 0.01138 0.00000 74 4XZ 0.01733 -0.01138 0.01138 -0.00142 -0.00672 75 4YZ 0.02400 -0.00142 -0.01138 -0.01138 -0.00672 76 10 H 1S 0.11312 -0.07202 0.00579 0.00579 -0.05278 77 2S 0.82537 -0.77745 0.21430 0.21430 -0.83739 78 3PX 0.00182 0.00778 -0.00614 -0.00614 0.00086 79 3PY -0.00347 -0.00156 0.00534 -0.00505 0.00260 80 3PZ -0.00570 -0.00156 -0.00505 0.00534 0.00400 81 11 H 1S -0.08169 -0.00579 0.00579 0.07202 0.05278 82 2S -0.59604 -0.21430 0.21430 0.77745 0.83739 83 3PX -0.00011 -0.00505 -0.00534 -0.00156 0.00260 84 3PY 0.00131 -0.00614 0.00614 0.00778 0.00086 85 3PZ 0.00651 -0.00534 -0.00505 0.00156 -0.00400 86 12 H 1S -0.03143 -0.00579 0.07202 0.00579 0.00000 87 2S -0.22933 -0.21430 0.77745 0.21430 0.00000 88 3PX 0.00304 -0.00505 -0.00156 -0.00534 -0.00636 89 3PY 0.00559 -0.00534 0.00156 -0.00505 -0.00636 90 3PZ 0.00050 -0.00614 0.00778 0.00614 0.00000 91 13 C 1S 0.00000 0.02419 0.02419 -0.02419 0.00000 92 2S 0.00000 -0.05129 -0.05129 0.05129 0.00000 93 2PX -0.13338 0.08592 0.12750 -0.12750 0.17776 94 2PY -0.09632 -0.12750 -0.12750 0.08592 0.17776 95 2PZ 0.03706 0.12750 0.08592 -0.12750 0.00000 96 3S 0.00000 -0.35239 -0.35239 0.35239 0.00000 97 3PX -0.49217 0.03983 0.51380 -0.51380 0.51879 98 3PY -0.35542 -0.51380 -0.51380 0.03983 0.51879 99 3PZ 0.13675 0.51380 0.03983 -0.51380 0.00000 100 4XX -0.00625 0.01426 -0.00013 0.00013 -0.00110 101 4YY 0.00451 -0.00013 -0.00013 -0.01426 0.00110 102 4ZZ 0.00174 -0.00013 0.01426 0.00013 0.00000 103 4XY 0.00667 0.01138 -0.00142 -0.01138 0.00000 104 4XZ -0.01733 -0.01138 -0.01138 -0.00142 0.00672 105 4YZ -0.02400 -0.00142 0.01138 -0.01138 0.00672 106 14 H 1S -0.03143 0.00579 0.07202 -0.00579 0.00000 107 2S -0.22933 0.21430 0.77745 -0.21430 0.00000 108 3PX -0.00304 -0.00505 0.00156 -0.00534 0.00636 109 3PY -0.00559 -0.00534 -0.00156 -0.00505 0.00636 110 3PZ 0.00050 0.00614 0.00778 -0.00614 0.00000 111 15 H 1S 0.11312 0.07202 0.00579 -0.00579 -0.05278 112 2S 0.82537 0.77745 0.21430 -0.21430 -0.83739 113 3PX -0.00182 0.00778 0.00614 -0.00614 -0.00086 114 3PY 0.00347 -0.00156 -0.00534 -0.00505 -0.00260 115 3PZ -0.00570 0.00156 -0.00505 -0.00534 0.00400 116 16 H 1S -0.08169 0.00579 0.00579 -0.07202 0.05278 117 2S -0.59604 0.21430 0.21430 -0.77745 0.83739 118 3PX 0.00011 -0.00505 0.00534 -0.00156 -0.00260 119 3PY -0.00131 -0.00614 -0.00614 0.00778 -0.00086 120 3PZ 0.00651 0.00534 -0.00505 -0.00156 -0.00400 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.29561 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.29561 0.00000 125 2PZ 0.00000 0.00000 0.29561 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.93118 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.93118 0.00000 129 3PZ 0.00000 0.00000 0.93118 0.00000 0.00000 130 4XX 0.04431 0.00000 0.00000 0.00000 0.00000 131 4YY -0.03200 0.00000 0.00000 0.00000 0.00000 132 4ZZ -0.01231 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 -0.00861 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00861 0.00000 135 4YZ 0.00000 -0.00861 0.00000 0.00000 0.00000 36 37 38 39 40 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.03887 0.03887 0.29164 0.29164 0.29164 1 1 C 1S 0.00000 0.00000 0.00228 0.00228 0.00228 2 2S 0.00000 0.00000 0.15443 0.15443 0.15443 3 2PX -0.17776 0.00000 -0.28446 -0.04933 -0.28446 4 2PY 0.00000 -0.17776 -0.04933 -0.28446 -0.28446 5 2PZ 0.17776 0.17776 -0.28446 -0.28446 -0.04933 6 3S 0.00000 0.00000 -0.60066 -0.60066 -0.60066 7 3PX -0.51879 0.00000 0.51489 0.11446 0.51489 8 3PY 0.00000 -0.51879 0.11446 0.51489 0.51489 9 3PZ 0.51879 0.51879 0.51489 0.51489 0.11446 10 4XX -0.00110 0.00000 -0.00665 0.02937 -0.00665 11 4YY 0.00000 -0.00110 0.02937 -0.00665 -0.00665 12 4ZZ 0.00110 0.00110 -0.00665 -0.00665 0.02937 13 4XY 0.00672 0.00672 0.01826 0.01826 -0.04253 14 4XZ 0.00000 -0.00672 -0.04253 0.01826 0.01826 15 4YZ -0.00672 0.00000 0.01826 -0.04253 0.01826 16 2 H 1S 0.05278 0.05278 0.06766 0.06766 -0.20769 17 2S 0.83739 0.83739 0.05431 0.05431 0.08700 18 3PX 0.00260 0.00400 0.00787 -0.00412 -0.00070 19 3PY 0.00400 0.00260 -0.00412 0.00787 -0.00070 20 3PZ -0.00086 -0.00086 0.00134 0.00134 -0.01601 21 3 H 1S -0.05278 0.00000 0.06766 -0.20769 0.06766 22 2S -0.83739 0.00000 0.05431 0.08700 0.05431 23 3PX 0.00086 0.00000 0.00134 -0.01601 0.00134 24 3PY -0.00400 -0.00636 -0.00412 -0.00070 0.00787 25 3PZ -0.00260 0.00636 0.00787 -0.00070 -0.00412 26 4 H 1S 0.00000 -0.05278 -0.20769 0.06766 0.06766 27 2S 0.00000 -0.83739 0.08700 0.05431 0.05431 28 3PX -0.00636 -0.00400 -0.00070 -0.00412 0.00787 29 3PY 0.00000 0.00086 -0.01601 0.00134 0.00134 30 3PZ 0.00636 -0.00260 -0.00070 0.00787 -0.00412 31 5 C 1S 0.00000 0.00000 -0.00228 -0.00228 0.00228 32 2S 0.00000 0.00000 -0.15443 -0.15443 0.15443 33 2PX -0.17776 0.00000 -0.28446 -0.04933 0.28446 34 2PY 0.00000 -0.17776 -0.04933 -0.28446 0.28446 35 2PZ -0.17776 -0.17776 0.28446 0.28446 -0.04933 36 3S 0.00000 0.00000 0.60066 0.60066 -0.60066 37 3PX -0.51879 0.00000 0.51489 0.11446 -0.51489 38 3PY 0.00000 -0.51879 0.11446 0.51489 -0.51489 39 3PZ -0.51879 -0.51879 -0.51489 -0.51489 0.11446 40 4XX 0.00110 0.00000 0.00665 -0.02937 -0.00665 41 4YY 0.00000 0.00110 -0.02937 0.00665 -0.00665 42 4ZZ -0.00110 -0.00110 0.00665 0.00665 0.02937 43 4XY -0.00672 -0.00672 -0.01826 -0.01826 -0.04253 44 4XZ 0.00000 -0.00672 -0.04253 0.01826 -0.01826 45 4YZ -0.00672 0.00000 0.01826 -0.04253 -0.01826 46 6 H 1S 0.00000 0.05278 0.20769 -0.06766 0.06766 47 2S 0.00000 0.83739 -0.08700 -0.05431 0.05431 48 3PX -0.00636 -0.00400 -0.00070 -0.00412 -0.00787 49 3PY 0.00000 0.00086 -0.01601 0.00134 -0.00134 50 3PZ -0.00636 0.00260 0.00070 -0.00787 -0.00412 51 7 H 1S -0.05278 -0.05278 -0.06766 -0.06766 -0.20769 52 2S -0.83739 -0.83739 -0.05431 -0.05431 0.08700 53 3PX 0.00260 0.00400 0.00787 -0.00412 0.00070 54 3PY 0.00400 0.00260 -0.00412 0.00787 0.00070 55 3PZ 0.00086 0.00086 -0.00134 -0.00134 -0.01601 56 8 H 1S 0.05278 0.00000 -0.06766 0.20769 0.06766 57 2S 0.83739 0.00000 -0.05431 -0.08700 0.05431 58 3PX 0.00086 0.00000 0.00134 -0.01601 -0.00134 59 3PY -0.00400 -0.00636 -0.00412 -0.00070 -0.00787 60 3PZ 0.00260 -0.00636 -0.00787 0.00070 -0.00412 61 9 C 1S 0.00000 0.00000 -0.00228 0.00228 -0.00228 62 2S 0.00000 0.00000 -0.15443 0.15443 -0.15443 63 2PX 0.17776 0.00000 0.28446 -0.04933 0.28446 64 2PY 0.00000 0.17776 -0.04933 0.28446 -0.28446 65 2PZ 0.17776 -0.17776 -0.28446 0.28446 -0.04933 66 3S 0.00000 0.00000 0.60066 -0.60066 0.60066 67 3PX 0.51879 0.00000 -0.51489 0.11446 -0.51489 68 3PY 0.00000 0.51879 0.11446 -0.51489 0.51489 69 3PZ 0.51879 -0.51879 0.51489 -0.51489 0.11446 70 4XX 0.00110 0.00000 0.00665 0.02937 0.00665 71 4YY 0.00000 -0.00110 -0.02937 -0.00665 0.00665 72 4ZZ -0.00110 0.00110 0.00665 -0.00665 -0.02937 73 4XY 0.00672 -0.00672 0.01826 -0.01826 -0.04253 74 4XZ 0.00000 0.00672 -0.04253 -0.01826 0.01826 75 4YZ 0.00672 0.00000 -0.01826 -0.04253 -0.01826 76 10 H 1S 0.05278 0.00000 -0.06766 -0.20769 -0.06766 77 2S 0.83739 0.00000 -0.05431 0.08700 -0.05431 78 3PX -0.00086 0.00000 -0.00134 -0.01601 -0.00134 79 3PY -0.00400 0.00636 -0.00412 0.00070 0.00787 80 3PZ -0.00260 -0.00636 0.00787 0.00070 -0.00412 81 11 H 1S 0.00000 -0.05278 0.20769 0.06766 -0.06766 82 2S 0.00000 -0.83739 -0.08700 0.05431 -0.05431 83 3PX 0.00636 -0.00400 0.00070 -0.00412 -0.00787 84 3PY 0.00000 -0.00086 -0.01601 -0.00134 0.00134 85 3PZ 0.00636 0.00260 -0.00070 -0.00787 -0.00412 86 12 H 1S -0.05278 0.05278 -0.06766 0.06766 0.20769 87 2S -0.83739 0.83739 -0.05431 0.05431 -0.08700 88 3PX -0.00260 0.00400 -0.00787 -0.00412 0.00070 89 3PY 0.00400 -0.00260 -0.00412 -0.00787 -0.00070 90 3PZ -0.00086 0.00086 0.00134 -0.00134 -0.01601 91 13 C 1S 0.00000 0.00000 0.00228 -0.00228 -0.00228 92 2S 0.00000 0.00000 0.15443 -0.15443 -0.15443 93 2PX 0.17776 0.00000 0.28446 -0.04933 -0.28446 94 2PY 0.00000 0.17776 -0.04933 0.28446 0.28446 95 2PZ -0.17776 0.17776 0.28446 -0.28446 -0.04933 96 3S 0.00000 0.00000 -0.60066 0.60066 0.60066 97 3PX 0.51879 0.00000 -0.51489 0.11446 0.51489 98 3PY 0.00000 0.51879 0.11446 -0.51489 -0.51489 99 3PZ -0.51879 0.51879 -0.51489 0.51489 0.11446 100 4XX -0.00110 0.00000 -0.00665 -0.02937 0.00665 101 4YY 0.00000 0.00110 0.02937 0.00665 0.00665 102 4ZZ 0.00110 -0.00110 -0.00665 0.00665 -0.02937 103 4XY -0.00672 0.00672 -0.01826 0.01826 -0.04253 104 4XZ 0.00000 0.00672 -0.04253 -0.01826 -0.01826 105 4YZ 0.00672 0.00000 -0.01826 -0.04253 0.01826 106 14 H 1S 0.05278 -0.05278 0.06766 -0.06766 0.20769 107 2S 0.83739 -0.83739 0.05431 -0.05431 -0.08700 108 3PX -0.00260 0.00400 -0.00787 -0.00412 -0.00070 109 3PY 0.00400 -0.00260 -0.00412 -0.00787 0.00070 110 3PZ 0.00086 -0.00086 -0.00134 0.00134 -0.01601 111 15 H 1S -0.05278 0.00000 0.06766 0.20769 -0.06766 112 2S -0.83739 0.00000 0.05431 -0.08700 -0.05431 113 3PX -0.00086 0.00000 -0.00134 -0.01601 0.00134 114 3PY -0.00400 0.00636 -0.00412 0.00070 -0.00787 115 3PZ 0.00260 0.00636 -0.00787 -0.00070 -0.00412 116 16 H 1S 0.00000 0.05278 -0.20769 -0.06766 -0.06766 117 2S 0.00000 0.83739 0.08700 -0.05431 -0.05431 118 3PX 0.00636 -0.00400 0.00070 -0.00412 0.00787 119 3PY 0.00000 -0.00086 -0.01601 -0.00134 -0.00134 120 3PZ -0.00636 -0.00260 0.00070 0.00787 -0.00412 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.17098 0.00000 124 2PY 0.00000 0.00000 -0.17098 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17098 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.83761 0.00000 128 3PY 0.00000 0.00000 0.83761 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.83761 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.12498 134 4XZ 0.00000 0.00000 0.12498 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.12498 0.00000 41 42 43 44 45 (E)--V (E)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.29679 0.29679 0.37126 0.44841 0.44841 1 1 C 1S 0.00000 0.00000 -0.02623 -0.01496 -0.01496 2 2S 0.00000 0.00000 0.15335 0.02055 0.02055 3 2PX 0.02544 -0.30472 -0.28638 -0.39660 0.00833 4 2PY 0.25118 0.17439 -0.28638 0.00833 0.00833 5 2PZ -0.27662 0.13033 -0.28638 0.00833 -0.39660 6 3S 0.00000 0.00000 -0.27185 0.43439 0.43439 7 3PX -0.03514 0.42087 0.42125 1.09828 -0.02927 8 3PY -0.34691 -0.24086 0.42125 -0.02927 -0.02927 9 3PZ 0.38205 -0.18000 0.42125 -0.02927 1.09828 10 4XX -0.00136 0.01631 -0.00838 0.03264 -0.01663 11 4YY -0.01344 -0.00933 -0.00838 -0.01663 -0.01663 12 4ZZ 0.01481 -0.00698 -0.00838 -0.01663 0.03264 13 4XY 0.03922 -0.01848 -0.01161 0.01887 0.02626 14 4XZ -0.03561 -0.02473 -0.01161 0.01887 0.01887 15 4YZ -0.00361 0.04320 -0.01161 0.02626 0.01887 16 2 H 1S 0.20534 -0.09675 -0.06150 -0.19984 -0.07877 17 2S -0.07953 0.03747 0.01072 -0.40185 0.22767 18 3PX -0.00327 0.01868 -0.00017 0.01762 -0.01990 19 3PY -0.01648 -0.00937 -0.00017 -0.00276 -0.01990 20 3PZ 0.00623 -0.00293 -0.00193 0.00213 0.01584 21 3 H 1S -0.01889 0.22620 -0.06150 -0.07877 -0.19984 22 2S 0.00731 -0.08761 0.01072 0.22767 -0.40185 23 3PX -0.00057 0.00686 -0.00193 0.01584 0.00213 24 3PY -0.01454 -0.01217 -0.00017 -0.01990 -0.00276 25 3PZ 0.01636 -0.00959 -0.00017 -0.01990 0.01762 26 4 H 1S -0.18645 -0.12946 -0.06150 -0.19984 -0.19984 27 2S 0.07221 0.05014 0.01072 -0.40185 -0.40185 28 3PX 0.00012 0.01896 -0.00017 0.01762 -0.00276 29 3PY -0.00565 -0.00393 -0.00193 0.00213 0.00213 30 3PZ 0.01781 -0.00651 -0.00017 -0.00276 0.01762 31 5 C 1S 0.00000 0.00000 -0.02623 0.01496 -0.01496 32 2S 0.00000 0.00000 0.15335 -0.02055 0.02055 33 2PX -0.02544 0.30472 0.28638 -0.39660 -0.00833 34 2PY -0.25118 -0.17439 0.28638 0.00833 -0.00833 35 2PZ -0.27662 0.13033 -0.28638 -0.00833 -0.39660 36 3S 0.00000 0.00000 -0.27185 -0.43439 0.43439 37 3PX 0.03514 -0.42087 -0.42125 1.09828 0.02927 38 3PY 0.34691 0.24086 -0.42125 -0.02927 0.02927 39 3PZ 0.38205 -0.18000 0.42125 0.02927 1.09828 40 4XX -0.00136 0.01631 -0.00838 -0.03264 -0.01663 41 4YY -0.01344 -0.00933 -0.00838 0.01663 -0.01663 42 4ZZ 0.01481 -0.00698 -0.00838 0.01663 0.03264 43 4XY 0.03922 -0.01848 -0.01161 -0.01887 0.02626 44 4XZ 0.03561 0.02473 0.01161 0.01887 -0.01887 45 4YZ 0.00361 -0.04320 0.01161 0.02626 -0.01887 46 6 H 1S -0.18645 -0.12946 -0.06150 0.19984 -0.19984 47 2S 0.07221 0.05014 0.01072 0.40185 -0.40185 48 3PX -0.00012 -0.01896 0.00017 0.01762 0.00276 49 3PY 0.00565 0.00393 0.00193 0.00213 -0.00213 50 3PZ 0.01781 -0.00651 -0.00017 0.00276 0.01762 51 7 H 1S 0.20534 -0.09675 -0.06150 0.19984 -0.07877 52 2S -0.07953 0.03747 0.01072 0.40185 0.22767 53 3PX 0.00327 -0.01868 0.00017 0.01762 0.01990 54 3PY 0.01648 0.00937 0.00017 -0.00276 0.01990 55 3PZ 0.00623 -0.00293 -0.00193 -0.00213 0.01584 56 8 H 1S -0.01889 0.22620 -0.06150 0.07877 -0.19984 57 2S 0.00731 -0.08761 0.01072 -0.22767 -0.40185 58 3PX 0.00057 -0.00686 0.00193 0.01584 -0.00213 59 3PY 0.01454 0.01217 0.00017 -0.01990 0.00276 60 3PZ 0.01636 -0.00959 -0.00017 0.01990 0.01762 61 9 C 1S 0.00000 0.00000 -0.02623 -0.01496 0.01496 62 2S 0.00000 0.00000 0.15335 0.02055 -0.02055 63 2PX 0.02544 -0.30472 -0.28638 -0.39660 -0.00833 64 2PY -0.25118 -0.17439 0.28638 -0.00833 0.00833 65 2PZ 0.27662 -0.13033 0.28638 -0.00833 -0.39660 66 3S 0.00000 0.00000 -0.27185 0.43439 -0.43439 67 3PX -0.03514 0.42087 0.42125 1.09828 0.02927 68 3PY 0.34691 0.24086 -0.42125 0.02927 -0.02927 69 3PZ -0.38205 0.18000 -0.42125 0.02927 1.09828 70 4XX -0.00136 0.01631 -0.00838 0.03264 0.01663 71 4YY -0.01344 -0.00933 -0.00838 -0.01663 0.01663 72 4ZZ 0.01481 -0.00698 -0.00838 -0.01663 -0.03264 73 4XY -0.03922 0.01848 0.01161 -0.01887 0.02626 74 4XZ 0.03561 0.02473 0.01161 -0.01887 0.01887 75 4YZ -0.00361 0.04320 -0.01161 0.02626 -0.01887 76 10 H 1S -0.01889 0.22620 -0.06150 -0.07877 0.19984 77 2S 0.00731 -0.08761 0.01072 0.22767 0.40185 78 3PX -0.00057 0.00686 -0.00193 0.01584 -0.00213 79 3PY 0.01454 0.01217 0.00017 0.01990 -0.00276 80 3PZ -0.01636 0.00959 0.00017 0.01990 0.01762 81 11 H 1S -0.18645 -0.12946 -0.06150 -0.19984 0.19984 82 2S 0.07221 0.05014 0.01072 -0.40185 0.40185 83 3PX 0.00012 0.01896 -0.00017 0.01762 0.00276 84 3PY 0.00565 0.00393 0.00193 -0.00213 0.00213 85 3PZ -0.01781 0.00651 0.00017 0.00276 0.01762 86 12 H 1S 0.20534 -0.09675 -0.06150 -0.19984 0.07877 87 2S -0.07953 0.03747 0.01072 -0.40185 -0.22767 88 3PX -0.00327 0.01868 -0.00017 0.01762 0.01990 89 3PY 0.01648 0.00937 0.00017 0.00276 -0.01990 90 3PZ -0.00623 0.00293 0.00193 -0.00213 0.01584 91 13 C 1S 0.00000 0.00000 -0.02623 0.01496 0.01496 92 2S 0.00000 0.00000 0.15335 -0.02055 -0.02055 93 2PX -0.02544 0.30472 0.28638 -0.39660 0.00833 94 2PY 0.25118 0.17439 -0.28638 -0.00833 -0.00833 95 2PZ 0.27662 -0.13033 0.28638 0.00833 -0.39660 96 3S 0.00000 0.00000 -0.27185 -0.43439 -0.43439 97 3PX 0.03514 -0.42087 -0.42125 1.09828 -0.02927 98 3PY -0.34691 -0.24086 0.42125 0.02927 0.02927 99 3PZ -0.38205 0.18000 -0.42125 -0.02927 1.09828 100 4XX -0.00136 0.01631 -0.00838 -0.03264 0.01663 101 4YY -0.01344 -0.00933 -0.00838 0.01663 0.01663 102 4ZZ 0.01481 -0.00698 -0.00838 0.01663 -0.03264 103 4XY -0.03922 0.01848 0.01161 0.01887 0.02626 104 4XZ -0.03561 -0.02473 -0.01161 -0.01887 -0.01887 105 4YZ 0.00361 -0.04320 0.01161 0.02626 0.01887 106 14 H 1S 0.20534 -0.09675 -0.06150 0.19984 0.07877 107 2S -0.07953 0.03747 0.01072 0.40185 -0.22767 108 3PX 0.00327 -0.01868 0.00017 0.01762 -0.01990 109 3PY -0.01648 -0.00937 -0.00017 0.00276 0.01990 110 3PZ -0.00623 0.00293 0.00193 0.00213 0.01584 111 15 H 1S -0.01889 0.22620 -0.06150 0.07877 0.19984 112 2S 0.00731 -0.08761 0.01072 -0.22767 0.40185 113 3PX 0.00057 -0.00686 0.00193 0.01584 0.00213 114 3PY -0.01454 -0.01217 -0.00017 0.01990 0.00276 115 3PZ -0.01636 0.00959 0.00017 -0.01990 0.01762 116 16 H 1S -0.18645 -0.12946 -0.06150 0.19984 0.19984 117 2S 0.07221 0.05014 0.01072 0.40185 0.40185 118 3PX -0.00012 -0.01896 0.00017 0.01762 -0.00276 119 3PY -0.00565 -0.00393 -0.00193 -0.00213 -0.00213 120 3PZ -0.01781 0.00651 0.00017 -0.00276 0.01762 121 17 N 1S 0.00000 0.00000 0.03672 0.00000 0.00000 122 2S 0.00000 0.00000 -0.56930 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.03143 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03143 126 3S 0.00000 0.00000 2.11974 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.51178 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.51178 130 4XX -0.00025 0.00296 -0.04319 0.00000 0.00000 131 4YY -0.00244 -0.00169 -0.04319 0.00000 0.00000 132 4ZZ 0.00268 -0.00126 -0.04319 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.09441 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.09441 0.00000 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- 0.44841 0.54824 0.54824 0.54824 0.62479 1 1 C 1S -0.01496 -0.02219 -0.02219 -0.02219 0.00000 2 2S 0.02055 0.06818 0.06818 0.06818 0.00000 3 2PX 0.00833 -0.08284 0.10543 -0.08284 -0.37306 4 2PY -0.39660 0.10543 -0.08284 -0.08284 0.37306 5 2PZ 0.00833 -0.08284 -0.08284 0.10543 0.00000 6 3S 0.43439 -0.49824 -0.49824 -0.49824 0.00000 7 3PX -0.02927 0.47598 -0.13212 0.47598 1.18603 8 3PY 1.09828 -0.13212 0.47598 0.47598 -1.18603 9 3PZ -0.02927 0.47598 0.47598 -0.13212 0.00000 10 4XX -0.01663 -0.00033 -0.06497 -0.00033 0.06123 11 4YY 0.03264 -0.06497 -0.00033 -0.00033 -0.06123 12 4ZZ -0.01663 -0.00033 -0.00033 -0.06497 0.00000 13 4XY 0.01887 -0.05261 -0.05261 0.02265 0.00000 14 4XZ 0.02626 0.02265 -0.05261 -0.05261 0.02474 15 4YZ 0.01887 -0.05261 0.02265 -0.05261 -0.02474 16 2 H 1S -0.19984 -0.18510 -0.18510 0.17313 0.00000 17 2S -0.40185 0.21423 0.21423 -0.46857 0.00000 18 3PX -0.00276 -0.02405 -0.03006 0.02566 0.02109 19 3PY 0.01762 -0.03006 -0.02405 0.02566 -0.02109 20 3PZ 0.00213 -0.01092 -0.01092 0.02098 0.00000 21 3 H 1S -0.19984 -0.18510 0.17313 -0.18510 0.01646 22 2S -0.40185 0.21423 -0.46857 0.21423 0.87273 23 3PX 0.00213 -0.01092 0.02098 -0.01092 0.00989 24 3PY 0.01762 -0.03006 0.02566 -0.02405 -0.04505 25 3PZ -0.00276 -0.02405 0.02566 -0.03006 -0.02292 26 4 H 1S -0.07877 0.17313 -0.18510 -0.18510 -0.01646 27 2S 0.22767 -0.46857 0.21423 0.21423 -0.87273 28 3PX -0.01990 0.02566 -0.03006 -0.02405 0.04505 29 3PY 0.01584 0.02098 -0.01092 -0.01092 -0.00989 30 3PZ -0.01990 0.02566 -0.02405 -0.03006 0.02292 31 5 C 1S 0.01496 0.02219 0.02219 -0.02219 0.00000 32 2S -0.02055 -0.06818 -0.06818 0.06818 0.00000 33 2PX 0.00833 -0.08284 0.10543 0.08284 0.37306 34 2PY -0.39660 0.10543 -0.08284 0.08284 -0.37306 35 2PZ -0.00833 0.08284 0.08284 0.10543 0.00000 36 3S -0.43439 0.49824 0.49824 -0.49824 0.00000 37 3PX -0.02927 0.47598 -0.13212 -0.47598 -1.18603 38 3PY 1.09828 -0.13212 0.47598 -0.47598 1.18603 39 3PZ 0.02927 -0.47598 -0.47598 -0.13212 0.00000 40 4XX 0.01663 0.00033 0.06497 -0.00033 0.06123 41 4YY -0.03264 0.06497 0.00033 -0.00033 -0.06123 42 4ZZ 0.01663 0.00033 0.00033 -0.06497 0.00000 43 4XY -0.01887 0.05261 0.05261 0.02265 0.00000 44 4XZ 0.02626 0.02265 -0.05261 0.05261 -0.02474 45 4YZ 0.01887 -0.05261 0.02265 0.05261 0.02474 46 6 H 1S 0.07877 -0.17313 0.18510 -0.18510 -0.01646 47 2S -0.22767 0.46857 -0.21423 0.21423 -0.87273 48 3PX -0.01990 0.02566 -0.03006 0.02405 -0.04505 49 3PY 0.01584 0.02098 -0.01092 0.01092 0.00989 50 3PZ 0.01990 -0.02566 0.02405 -0.03006 0.02292 51 7 H 1S 0.19984 0.18510 0.18510 0.17313 0.00000 52 2S 0.40185 -0.21423 -0.21423 -0.46857 0.00000 53 3PX -0.00276 -0.02405 -0.03006 -0.02566 -0.02109 54 3PY 0.01762 -0.03006 -0.02405 -0.02566 0.02109 55 3PZ -0.00213 0.01092 0.01092 0.02098 0.00000 56 8 H 1S 0.19984 0.18510 -0.17313 -0.18510 0.01646 57 2S 0.40185 -0.21423 0.46857 0.21423 0.87273 58 3PX 0.00213 -0.01092 0.02098 0.01092 -0.00989 59 3PY 0.01762 -0.03006 0.02566 0.02405 0.04505 60 3PZ 0.00276 0.02405 -0.02566 -0.03006 -0.02292 61 9 C 1S 0.01496 0.02219 -0.02219 0.02219 0.00000 62 2S -0.02055 -0.06818 0.06818 -0.06818 0.00000 63 2PX -0.00833 0.08284 0.10543 0.08284 0.37306 64 2PY -0.39660 0.10543 0.08284 -0.08284 0.37306 65 2PZ 0.00833 -0.08284 0.08284 0.10543 0.00000 66 3S -0.43439 0.49824 -0.49824 0.49824 0.00000 67 3PX 0.02927 -0.47598 -0.13212 -0.47598 -1.18603 68 3PY 1.09828 -0.13212 -0.47598 0.47598 -1.18603 69 3PZ -0.02927 0.47598 -0.47598 -0.13212 0.00000 70 4XX 0.01663 0.00033 -0.06497 0.00033 -0.06123 71 4YY -0.03264 0.06497 -0.00033 0.00033 0.06123 72 4ZZ 0.01663 0.00033 -0.00033 0.06497 0.00000 73 4XY 0.01887 -0.05261 0.05261 0.02265 0.00000 74 4XZ 0.02626 0.02265 0.05261 -0.05261 0.02474 75 4YZ -0.01887 0.05261 0.02265 0.05261 0.02474 76 10 H 1S 0.19984 0.18510 0.17313 0.18510 -0.01646 77 2S 0.40185 -0.21423 -0.46857 -0.21423 -0.87273 78 3PX -0.00213 0.01092 0.02098 0.01092 -0.00989 79 3PY 0.01762 -0.03006 -0.02566 -0.02405 -0.04505 80 3PZ -0.00276 -0.02405 -0.02566 -0.03006 -0.02292 81 11 H 1S 0.07877 -0.17313 -0.18510 0.18510 0.01646 82 2S -0.22767 0.46857 0.21423 -0.21423 0.87273 83 3PX 0.01990 -0.02566 -0.03006 0.02405 -0.04505 84 3PY 0.01584 0.02098 0.01092 -0.01092 -0.00989 85 3PZ -0.01990 0.02566 0.02405 -0.03006 0.02292 86 12 H 1S 0.19984 0.18510 -0.18510 -0.17313 0.00000 87 2S 0.40185 -0.21423 0.21423 0.46857 0.00000 88 3PX 0.00276 0.02405 -0.03006 -0.02566 -0.02109 89 3PY 0.01762 -0.03006 0.02405 0.02566 -0.02109 90 3PZ 0.00213 -0.01092 0.01092 0.02098 0.00000 91 13 C 1S -0.01496 -0.02219 0.02219 0.02219 0.00000 92 2S 0.02055 0.06818 -0.06818 -0.06818 0.00000 93 2PX -0.00833 0.08284 0.10543 -0.08284 -0.37306 94 2PY -0.39660 0.10543 0.08284 0.08284 -0.37306 95 2PZ -0.00833 0.08284 -0.08284 0.10543 0.00000 96 3S 0.43439 -0.49824 0.49824 0.49824 0.00000 97 3PX 0.02927 -0.47598 -0.13212 0.47598 1.18603 98 3PY 1.09828 -0.13212 -0.47598 -0.47598 1.18603 99 3PZ 0.02927 -0.47598 0.47598 -0.13212 0.00000 100 4XX -0.01663 -0.00033 0.06497 0.00033 -0.06123 101 4YY 0.03264 -0.06497 0.00033 0.00033 0.06123 102 4ZZ -0.01663 -0.00033 0.00033 0.06497 0.00000 103 4XY -0.01887 0.05261 -0.05261 0.02265 0.00000 104 4XZ 0.02626 0.02265 0.05261 0.05261 -0.02474 105 4YZ -0.01887 0.05261 0.02265 -0.05261 -0.02474 106 14 H 1S -0.19984 -0.18510 0.18510 -0.17313 0.00000 107 2S -0.40185 0.21423 -0.21423 0.46857 0.00000 108 3PX 0.00276 0.02405 -0.03006 0.02566 0.02109 109 3PY 0.01762 -0.03006 0.02405 -0.02566 0.02109 110 3PZ -0.00213 0.01092 -0.01092 0.02098 0.00000 111 15 H 1S -0.19984 -0.18510 -0.17313 0.18510 -0.01646 112 2S -0.40185 0.21423 0.46857 -0.21423 -0.87273 113 3PX -0.00213 0.01092 0.02098 -0.01092 0.00989 114 3PY 0.01762 -0.03006 -0.02566 0.02405 0.04505 115 3PZ 0.00276 0.02405 0.02566 -0.03006 -0.02292 116 16 H 1S -0.07877 0.17313 0.18510 0.18510 0.01646 117 2S 0.22767 -0.46857 -0.21423 -0.21423 0.87273 118 3PX 0.01990 -0.02566 -0.03006 -0.02405 0.04505 119 3PY 0.01584 0.02098 0.01092 0.01092 0.00989 120 3PZ 0.01990 -0.02566 -0.02405 -0.03006 0.02292 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.78298 0.00000 0.00000 124 2PY -0.03143 -0.78298 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.78298 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 1.89517 0.00000 0.00000 128 3PY -0.51178 1.89517 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 1.89517 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.05195 0.00000 134 4XZ 0.09441 -0.05195 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.05195 0.00000 0.00000 51 52 53 54 55 (T1)--V (T1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.62479 0.62479 0.67851 0.67851 0.67851 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.37306 0.00000 -0.08129 0.08129 0.00000 4 2PY 0.00000 -0.37306 0.08129 0.00000 0.08129 5 2PZ 0.37306 0.37306 0.00000 -0.08129 -0.08129 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.18603 0.00000 0.02728 -0.02728 0.00000 8 3PY 0.00000 1.18603 -0.02728 0.00000 -0.02728 9 3PZ -1.18603 -1.18603 0.00000 0.02728 0.02728 10 4XX 0.06123 0.00000 -0.03847 0.03847 0.00000 11 4YY 0.00000 0.06123 0.03847 0.00000 0.03847 12 4ZZ -0.06123 -0.06123 0.00000 -0.03847 -0.03847 13 4XY 0.02474 0.02474 0.00000 -0.10078 -0.10078 14 4XZ 0.00000 -0.02474 0.10078 0.00000 0.10078 15 4YZ -0.02474 0.00000 -0.10078 0.10078 0.00000 16 2 H 1S -0.01646 -0.01646 0.00000 -0.39898 -0.39898 17 2S -0.87273 -0.87273 0.00000 0.54720 0.54720 18 3PX 0.04505 0.02292 -0.03383 0.01519 -0.03631 19 3PY 0.02292 0.04505 0.03383 -0.03631 0.01519 20 3PZ -0.00989 -0.00989 0.00000 0.01753 0.01753 21 3 H 1S 0.01646 0.00000 -0.39898 0.39898 0.00000 22 2S 0.87273 0.00000 0.54720 -0.54720 0.00000 23 3PX 0.00989 0.00000 0.01753 -0.01753 0.00000 24 3PY -0.02292 0.02109 0.01519 0.03631 0.03383 25 3PZ -0.04505 -0.02109 -0.03631 -0.01519 -0.03383 26 4 H 1S 0.00000 0.01646 0.39898 0.00000 0.39898 27 2S 0.00000 0.87273 -0.54720 0.00000 -0.54720 28 3PX 0.02109 -0.02292 -0.01519 0.03383 0.03631 29 3PY 0.00000 0.00989 -0.01753 0.00000 -0.01753 30 3PZ -0.02109 -0.04505 0.03631 -0.03383 -0.01519 31 5 C 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 -0.37306 0.00000 0.08129 0.08129 0.00000 34 2PY 0.00000 -0.37306 -0.08129 0.00000 0.08129 35 2PZ -0.37306 -0.37306 0.00000 0.08129 0.08129 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 1.18603 0.00000 -0.02728 -0.02728 0.00000 38 3PY 0.00000 1.18603 0.02728 0.00000 -0.02728 39 3PZ 1.18603 1.18603 0.00000 -0.02728 -0.02728 40 4XX -0.06123 0.00000 -0.03847 -0.03847 0.00000 41 4YY 0.00000 -0.06123 0.03847 0.00000 -0.03847 42 4ZZ 0.06123 0.06123 0.00000 0.03847 0.03847 43 4XY -0.02474 -0.02474 0.00000 0.10078 0.10078 44 4XZ 0.00000 -0.02474 -0.10078 0.00000 0.10078 45 4YZ -0.02474 0.00000 0.10078 0.10078 0.00000 46 6 H 1S 0.00000 -0.01646 0.39898 0.00000 -0.39898 47 2S 0.00000 -0.87273 -0.54720 0.00000 0.54720 48 3PX 0.02109 -0.02292 0.01519 0.03383 0.03631 49 3PY 0.00000 0.00989 0.01753 0.00000 -0.01753 50 3PZ 0.02109 0.04505 0.03631 0.03383 0.01519 51 7 H 1S 0.01646 0.01646 0.00000 0.39898 0.39898 52 2S 0.87273 0.87273 0.00000 -0.54720 -0.54720 53 3PX 0.04505 0.02292 0.03383 0.01519 -0.03631 54 3PY 0.02292 0.04505 -0.03383 -0.03631 0.01519 55 3PZ 0.00989 0.00989 0.00000 -0.01753 -0.01753 56 8 H 1S -0.01646 0.00000 -0.39898 -0.39898 0.00000 57 2S -0.87273 0.00000 0.54720 0.54720 0.00000 58 3PX 0.00989 0.00000 -0.01753 -0.01753 0.00000 59 3PY -0.02292 0.02109 -0.01519 0.03631 0.03383 60 3PZ 0.04505 0.02109 -0.03631 0.01519 0.03383 61 9 C 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 0.37306 0.00000 0.08129 -0.08129 0.00000 64 2PY 0.00000 0.37306 0.08129 0.00000 -0.08129 65 2PZ 0.37306 -0.37306 0.00000 -0.08129 0.08129 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX -1.18603 0.00000 -0.02728 0.02728 0.00000 68 3PY 0.00000 -1.18603 -0.02728 0.00000 0.02728 69 3PZ -1.18603 1.18603 0.00000 0.02728 -0.02728 70 4XX -0.06123 0.00000 0.03847 -0.03847 0.00000 71 4YY 0.00000 0.06123 -0.03847 0.00000 0.03847 72 4ZZ 0.06123 -0.06123 0.00000 0.03847 -0.03847 73 4XY 0.02474 -0.02474 0.00000 -0.10078 0.10078 74 4XZ 0.00000 0.02474 0.10078 0.00000 -0.10078 75 4YZ 0.02474 0.00000 0.10078 -0.10078 0.00000 76 10 H 1S -0.01646 0.00000 0.39898 -0.39898 0.00000 77 2S -0.87273 0.00000 -0.54720 0.54720 0.00000 78 3PX -0.00989 0.00000 -0.01753 0.01753 0.00000 79 3PY -0.02292 -0.02109 0.01519 0.03631 -0.03383 80 3PZ -0.04505 0.02109 -0.03631 -0.01519 0.03383 81 11 H 1S 0.00000 0.01646 -0.39898 0.00000 0.39898 82 2S 0.00000 0.87273 0.54720 0.00000 -0.54720 83 3PX -0.02109 -0.02292 0.01519 -0.03383 0.03631 84 3PY 0.00000 -0.00989 -0.01753 0.00000 0.01753 85 3PZ -0.02109 0.04505 0.03631 -0.03383 0.01519 86 12 H 1S 0.01646 -0.01646 0.00000 0.39898 -0.39898 87 2S 0.87273 -0.87273 0.00000 -0.54720 0.54720 88 3PX -0.04505 0.02292 0.03383 -0.01519 -0.03631 89 3PY 0.02292 -0.04505 0.03383 -0.03631 -0.01519 90 3PZ -0.00989 0.00989 0.00000 0.01753 -0.01753 91 13 C 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 0.37306 0.00000 -0.08129 -0.08129 0.00000 94 2PY 0.00000 0.37306 -0.08129 0.00000 -0.08129 95 2PZ -0.37306 0.37306 0.00000 0.08129 -0.08129 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -1.18603 0.00000 0.02728 0.02728 0.00000 98 3PY 0.00000 -1.18603 0.02728 0.00000 0.02728 99 3PZ 1.18603 -1.18603 0.00000 -0.02728 0.02728 100 4XX 0.06123 0.00000 0.03847 0.03847 0.00000 101 4YY 0.00000 -0.06123 -0.03847 0.00000 -0.03847 102 4ZZ -0.06123 0.06123 0.00000 -0.03847 0.03847 103 4XY -0.02474 0.02474 0.00000 0.10078 -0.10078 104 4XZ 0.00000 0.02474 -0.10078 0.00000 -0.10078 105 4YZ 0.02474 0.00000 -0.10078 -0.10078 0.00000 106 14 H 1S -0.01646 0.01646 0.00000 -0.39898 0.39898 107 2S -0.87273 0.87273 0.00000 0.54720 -0.54720 108 3PX -0.04505 0.02292 -0.03383 -0.01519 -0.03631 109 3PY 0.02292 -0.04505 -0.03383 -0.03631 -0.01519 110 3PZ 0.00989 -0.00989 0.00000 -0.01753 0.01753 111 15 H 1S 0.01646 0.00000 0.39898 0.39898 0.00000 112 2S 0.87273 0.00000 -0.54720 -0.54720 0.00000 113 3PX -0.00989 0.00000 0.01753 0.01753 0.00000 114 3PY -0.02292 -0.02109 -0.01519 0.03631 -0.03383 115 3PZ 0.04505 -0.02109 -0.03631 0.01519 -0.03383 116 16 H 1S 0.00000 -0.01646 -0.39898 0.00000 -0.39898 117 2S 0.00000 -0.87273 0.54720 0.00000 0.54720 118 3PX -0.02109 -0.02292 -0.01519 -0.03383 0.03631 119 3PY 0.00000 -0.00989 0.01753 0.00000 0.01753 120 3PZ 0.02109 -0.04505 0.03631 0.03383 -0.01519 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.67962 0.73000 0.73117 0.73117 0.73117 1 1 C 1S 0.04459 -0.01429 0.01335 0.01335 0.01335 2 2S -0.04815 -1.00177 -0.13595 -0.13595 -0.13595 3 2PX -0.11424 -0.04481 -0.26713 0.14736 0.14736 4 2PY -0.11424 -0.04481 0.14736 -0.26713 0.14736 5 2PZ -0.11424 -0.04481 0.14736 0.14736 -0.26713 6 3S -0.07739 2.36596 -0.24459 -0.24459 -0.24459 7 3PX 0.02946 0.12389 0.46527 0.09537 0.09537 8 3PY 0.02946 0.12389 0.09537 0.46527 0.09537 9 3PZ 0.02946 0.12389 0.09537 0.09537 0.46527 10 4XX 0.02690 -0.03289 -0.09627 0.04126 0.04126 11 4YY 0.02690 -0.03289 0.04126 -0.09627 0.04126 12 4ZZ 0.02690 -0.03289 0.04126 0.04126 -0.09627 13 4XY -0.02736 -0.00942 -0.00307 -0.00307 -0.12114 14 4XZ -0.02736 -0.00942 -0.00307 -0.12114 -0.00307 15 4YZ -0.02736 -0.00942 -0.12114 -0.00307 -0.00307 16 2 H 1S 0.35332 -0.02506 0.23172 0.23172 -0.18502 17 2S -0.15364 -0.56323 -0.39194 -0.39194 0.36386 18 3PX 0.01913 0.01250 -0.03020 0.02979 -0.00810 19 3PY 0.01913 0.01250 0.02979 -0.03020 -0.00810 20 3PZ -0.02345 -0.01481 -0.04261 -0.04261 0.03016 21 3 H 1S 0.35332 -0.02506 -0.18502 0.23172 0.23172 22 2S -0.15364 -0.56323 0.36386 -0.39194 -0.39194 23 3PX -0.02345 -0.01481 0.03016 -0.04261 -0.04261 24 3PY 0.01913 0.01250 -0.00810 -0.03020 0.02979 25 3PZ 0.01913 0.01250 -0.00810 0.02979 -0.03020 26 4 H 1S 0.35332 -0.02506 0.23172 -0.18502 0.23172 27 2S -0.15364 -0.56323 -0.39194 0.36386 -0.39194 28 3PX 0.01913 0.01250 -0.03020 -0.00810 0.02979 29 3PY -0.02345 -0.01481 -0.04261 0.03016 -0.04261 30 3PZ 0.01913 0.01250 0.02979 -0.00810 -0.03020 31 5 C 1S 0.04459 -0.01429 -0.01335 -0.01335 0.01335 32 2S -0.04815 -1.00177 0.13595 0.13595 -0.13595 33 2PX 0.11424 0.04481 -0.26713 0.14736 -0.14736 34 2PY 0.11424 0.04481 0.14736 -0.26713 -0.14736 35 2PZ -0.11424 -0.04481 -0.14736 -0.14736 -0.26713 36 3S -0.07739 2.36596 0.24459 0.24459 -0.24459 37 3PX -0.02946 -0.12389 0.46527 0.09537 -0.09537 38 3PY -0.02946 -0.12389 0.09537 0.46527 -0.09537 39 3PZ 0.02946 0.12389 -0.09537 -0.09537 0.46527 40 4XX 0.02690 -0.03289 0.09627 -0.04126 0.04126 41 4YY 0.02690 -0.03289 -0.04126 0.09627 0.04126 42 4ZZ 0.02690 -0.03289 -0.04126 -0.04126 -0.09627 43 4XY -0.02736 -0.00942 0.00307 0.00307 -0.12114 44 4XZ 0.02736 0.00942 -0.00307 -0.12114 0.00307 45 4YZ 0.02736 0.00942 -0.12114 -0.00307 0.00307 46 6 H 1S 0.35332 -0.02506 -0.23172 0.18502 0.23172 47 2S -0.15364 -0.56323 0.39194 -0.36386 -0.39194 48 3PX -0.01913 -0.01250 -0.03020 -0.00810 -0.02979 49 3PY 0.02345 0.01481 -0.04261 0.03016 0.04261 50 3PZ 0.01913 0.01250 -0.02979 0.00810 -0.03020 51 7 H 1S 0.35332 -0.02506 -0.23172 -0.23172 -0.18502 52 2S -0.15364 -0.56323 0.39194 0.39194 0.36386 53 3PX -0.01913 -0.01250 -0.03020 0.02979 0.00810 54 3PY -0.01913 -0.01250 0.02979 -0.03020 0.00810 55 3PZ -0.02345 -0.01481 0.04261 0.04261 0.03016 56 8 H 1S 0.35332 -0.02506 0.18502 -0.23172 0.23172 57 2S -0.15364 -0.56323 -0.36386 0.39194 -0.39194 58 3PX 0.02345 0.01481 0.03016 -0.04261 0.04261 59 3PY -0.01913 -0.01250 -0.00810 -0.03020 -0.02979 60 3PZ 0.01913 0.01250 0.00810 -0.02979 -0.03020 61 9 C 1S 0.04459 -0.01429 0.01335 -0.01335 -0.01335 62 2S -0.04815 -1.00177 -0.13595 0.13595 0.13595 63 2PX -0.11424 -0.04481 -0.26713 -0.14736 -0.14736 64 2PY 0.11424 0.04481 -0.14736 -0.26713 0.14736 65 2PZ 0.11424 0.04481 -0.14736 0.14736 -0.26713 66 3S -0.07739 2.36596 -0.24459 0.24459 0.24459 67 3PX 0.02946 0.12389 0.46527 -0.09537 -0.09537 68 3PY -0.02946 -0.12389 -0.09537 0.46527 0.09537 69 3PZ -0.02946 -0.12389 -0.09537 0.09537 0.46527 70 4XX 0.02690 -0.03289 -0.09627 -0.04126 -0.04126 71 4YY 0.02690 -0.03289 0.04126 0.09627 -0.04126 72 4ZZ 0.02690 -0.03289 0.04126 -0.04126 0.09627 73 4XY 0.02736 0.00942 0.00307 -0.00307 -0.12114 74 4XZ 0.02736 0.00942 0.00307 -0.12114 -0.00307 75 4YZ -0.02736 -0.00942 -0.12114 0.00307 0.00307 76 10 H 1S 0.35332 -0.02506 -0.18502 -0.23172 -0.23172 77 2S -0.15364 -0.56323 0.36386 0.39194 0.39194 78 3PX -0.02345 -0.01481 0.03016 0.04261 0.04261 79 3PY -0.01913 -0.01250 0.00810 -0.03020 0.02979 80 3PZ -0.01913 -0.01250 0.00810 0.02979 -0.03020 81 11 H 1S 0.35332 -0.02506 0.23172 0.18502 -0.23172 82 2S -0.15364 -0.56323 -0.39194 -0.36386 0.39194 83 3PX 0.01913 0.01250 -0.03020 0.00810 -0.02979 84 3PY 0.02345 0.01481 0.04261 0.03016 -0.04261 85 3PZ -0.01913 -0.01250 -0.02979 -0.00810 -0.03020 86 12 H 1S 0.35332 -0.02506 0.23172 -0.23172 0.18502 87 2S -0.15364 -0.56323 -0.39194 0.39194 -0.36386 88 3PX 0.01913 0.01250 -0.03020 -0.02979 0.00810 89 3PY -0.01913 -0.01250 -0.02979 -0.03020 -0.00810 90 3PZ 0.02345 0.01481 0.04261 -0.04261 0.03016 91 13 C 1S 0.04459 -0.01429 -0.01335 0.01335 -0.01335 92 2S -0.04815 -1.00177 0.13595 -0.13595 0.13595 93 2PX 0.11424 0.04481 -0.26713 -0.14736 0.14736 94 2PY -0.11424 -0.04481 -0.14736 -0.26713 -0.14736 95 2PZ 0.11424 0.04481 0.14736 -0.14736 -0.26713 96 3S -0.07739 2.36596 0.24459 -0.24459 0.24459 97 3PX -0.02946 -0.12389 0.46527 -0.09537 0.09537 98 3PY 0.02946 0.12389 -0.09537 0.46527 -0.09537 99 3PZ -0.02946 -0.12389 0.09537 -0.09537 0.46527 100 4XX 0.02690 -0.03289 0.09627 0.04126 -0.04126 101 4YY 0.02690 -0.03289 -0.04126 -0.09627 -0.04126 102 4ZZ 0.02690 -0.03289 -0.04126 0.04126 0.09627 103 4XY 0.02736 0.00942 -0.00307 0.00307 -0.12114 104 4XZ -0.02736 -0.00942 0.00307 -0.12114 0.00307 105 4YZ 0.02736 0.00942 -0.12114 0.00307 -0.00307 106 14 H 1S 0.35332 -0.02506 -0.23172 0.23172 0.18502 107 2S -0.15364 -0.56323 0.39194 -0.39194 -0.36386 108 3PX -0.01913 -0.01250 -0.03020 -0.02979 -0.00810 109 3PY 0.01913 0.01250 -0.02979 -0.03020 0.00810 110 3PZ 0.02345 0.01481 -0.04261 0.04261 0.03016 111 15 H 1S 0.35332 -0.02506 0.18502 0.23172 -0.23172 112 2S -0.15364 -0.56323 -0.36386 -0.39194 0.39194 113 3PX 0.02345 0.01481 0.03016 0.04261 -0.04261 114 3PY 0.01913 0.01250 0.00810 -0.03020 -0.02979 115 3PZ -0.01913 -0.01250 -0.00810 -0.02979 -0.03020 116 16 H 1S 0.35332 -0.02506 -0.23172 -0.18502 -0.23172 117 2S -0.15364 -0.56323 0.39194 0.36386 0.39194 118 3PX -0.01913 -0.01250 -0.03020 0.00810 0.02979 119 3PY -0.02345 -0.01481 0.04261 0.03016 0.04261 120 3PZ -0.01913 -0.01250 0.02979 0.00810 -0.03020 121 17 N 1S -0.01339 0.01117 0.00000 0.00000 0.00000 122 2S 0.32561 -0.07939 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.45331 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.45331 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.45331 126 3S -0.16190 -1.04231 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 1.41624 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 1.41624 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 1.41624 130 4XX 0.04096 -0.02146 0.00000 0.00000 0.00000 131 4YY 0.04096 -0.02146 0.00000 0.00000 0.00000 132 4ZZ 0.04096 -0.02146 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 -0.09256 134 4XZ 0.00000 0.00000 0.00000 -0.09256 0.00000 135 4YZ 0.00000 0.00000 -0.09256 0.00000 0.00000 61 62 63 64 65 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.73827 0.73827 0.77916 0.77916 0.77916 1 1 C 1S 0.00000 0.00000 0.00997 0.00997 0.00997 2 2S 0.00000 0.00000 -0.65089 -0.65089 -0.65089 3 2PX -0.28874 0.14167 -0.13213 -0.17736 -0.17736 4 2PY 0.26706 0.17922 -0.17736 -0.13213 -0.17736 5 2PZ 0.02168 -0.32089 -0.17736 -0.17736 -0.13213 6 3S 0.00000 0.00000 1.80829 1.80829 1.80829 7 3PX 0.58436 -0.28671 0.35715 0.26364 0.26364 8 3PY -0.54047 -0.36271 0.26364 0.35715 0.26364 9 3PZ -0.04388 0.64942 0.26364 0.26364 0.35715 10 4XX 0.00879 -0.00431 0.01599 -0.01477 -0.01477 11 4YY -0.00813 -0.00546 -0.01477 0.01599 -0.01477 12 4ZZ -0.00066 0.00977 -0.01477 -0.01477 0.01599 13 4XY 0.00691 -0.10229 -0.04384 -0.04384 0.01828 14 4XZ 0.08513 0.05713 -0.04384 0.01828 -0.04384 15 4YZ -0.09204 0.04516 0.01828 -0.04384 -0.04384 16 2 H 1S 0.02623 -0.38817 0.14965 0.14965 0.36987 17 2S -0.07152 1.05843 -0.61525 -0.61525 -0.89274 18 3PX -0.00910 -0.02230 0.02839 0.01158 0.01741 19 3PY 0.01201 -0.02088 0.01158 0.02839 0.01741 20 3PZ -0.00236 0.03491 -0.02053 -0.02053 -0.04317 21 3 H 1S -0.34928 0.17137 0.36987 0.14965 0.14965 22 2S 0.95239 -0.46728 -0.89274 -0.61525 -0.61525 23 3PX 0.03142 -0.01541 -0.04317 -0.02053 -0.02053 24 3PY -0.01477 0.01903 0.01741 0.02839 0.01158 25 3PZ -0.02409 0.00003 0.01741 0.01158 0.02839 26 4 H 1S 0.32305 0.21680 0.14965 0.36987 0.14965 27 2S -0.88087 -0.59116 -0.61525 -0.89274 -0.61525 28 3PX 0.01207 0.02084 0.02839 0.01741 0.01158 29 3PY -0.02906 -0.01950 -0.02053 -0.04317 -0.02053 30 3PZ 0.02386 0.00327 0.01158 0.01741 0.02839 31 5 C 1S 0.00000 0.00000 -0.00997 -0.00997 0.00997 32 2S 0.00000 0.00000 0.65089 0.65089 -0.65089 33 2PX 0.28874 -0.14167 -0.13213 -0.17736 0.17736 34 2PY -0.26706 -0.17922 -0.17736 -0.13213 0.17736 35 2PZ 0.02168 -0.32089 0.17736 0.17736 -0.13213 36 3S 0.00000 0.00000 -1.80829 -1.80829 1.80829 37 3PX -0.58436 0.28671 0.35715 0.26364 -0.26364 38 3PY 0.54047 0.36271 0.26364 0.35715 -0.26364 39 3PZ -0.04388 0.64942 -0.26364 -0.26364 0.35715 40 4XX 0.00879 -0.00431 -0.01599 0.01477 -0.01477 41 4YY -0.00813 -0.00546 0.01477 -0.01599 -0.01477 42 4ZZ -0.00066 0.00977 0.01477 0.01477 0.01599 43 4XY 0.00691 -0.10229 0.04384 0.04384 0.01828 44 4XZ -0.08513 -0.05713 -0.04384 0.01828 0.04384 45 4YZ 0.09204 -0.04516 0.01828 -0.04384 0.04384 46 6 H 1S 0.32305 0.21680 -0.14965 -0.36987 0.14965 47 2S -0.88087 -0.59116 0.61525 0.89274 -0.61525 48 3PX -0.01207 -0.02084 0.02839 0.01741 -0.01158 49 3PY 0.02906 0.01950 -0.02053 -0.04317 0.02053 50 3PZ 0.02386 0.00327 -0.01158 -0.01741 0.02839 51 7 H 1S 0.02623 -0.38817 -0.14965 -0.14965 0.36987 52 2S -0.07152 1.05843 0.61525 0.61525 -0.89274 53 3PX 0.00910 0.02230 0.02839 0.01158 -0.01741 54 3PY -0.01201 0.02088 0.01158 0.02839 -0.01741 55 3PZ -0.00236 0.03491 0.02053 0.02053 -0.04317 56 8 H 1S -0.34928 0.17137 -0.36987 -0.14965 0.14965 57 2S 0.95239 -0.46728 0.89274 0.61525 -0.61525 58 3PX -0.03142 0.01541 -0.04317 -0.02053 0.02053 59 3PY 0.01477 -0.01903 0.01741 0.02839 -0.01158 60 3PZ -0.02409 0.00003 -0.01741 -0.01158 0.02839 61 9 C 1S 0.00000 0.00000 0.00997 -0.00997 -0.00997 62 2S 0.00000 0.00000 -0.65089 0.65089 0.65089 63 2PX -0.28874 0.14167 -0.13213 0.17736 0.17736 64 2PY -0.26706 -0.17922 0.17736 -0.13213 -0.17736 65 2PZ -0.02168 0.32089 0.17736 -0.17736 -0.13213 66 3S 0.00000 0.00000 1.80829 -1.80829 -1.80829 67 3PX 0.58436 -0.28671 0.35715 -0.26364 -0.26364 68 3PY 0.54047 0.36271 -0.26364 0.35715 0.26364 69 3PZ 0.04388 -0.64942 -0.26364 0.26364 0.35715 70 4XX 0.00879 -0.00431 0.01599 0.01477 0.01477 71 4YY -0.00813 -0.00546 -0.01477 -0.01599 0.01477 72 4ZZ -0.00066 0.00977 -0.01477 0.01477 -0.01599 73 4XY -0.00691 0.10229 0.04384 -0.04384 0.01828 74 4XZ -0.08513 -0.05713 0.04384 0.01828 -0.04384 75 4YZ -0.09204 0.04516 0.01828 0.04384 0.04384 76 10 H 1S -0.34928 0.17137 0.36987 -0.14965 -0.14965 77 2S 0.95239 -0.46728 -0.89274 0.61525 0.61525 78 3PX 0.03142 -0.01541 -0.04317 0.02053 0.02053 79 3PY 0.01477 -0.01903 -0.01741 0.02839 0.01158 80 3PZ 0.02409 -0.00003 -0.01741 0.01158 0.02839 81 11 H 1S 0.32305 0.21680 0.14965 -0.36987 -0.14965 82 2S -0.88087 -0.59116 -0.61525 0.89274 0.61525 83 3PX 0.01207 0.02084 0.02839 -0.01741 -0.01158 84 3PY 0.02906 0.01950 0.02053 -0.04317 -0.02053 85 3PZ -0.02386 -0.00327 -0.01158 0.01741 0.02839 86 12 H 1S 0.02623 -0.38817 0.14965 -0.14965 -0.36987 87 2S -0.07152 1.05843 -0.61525 0.61525 0.89274 88 3PX -0.00910 -0.02230 0.02839 -0.01158 -0.01741 89 3PY -0.01201 0.02088 -0.01158 0.02839 0.01741 90 3PZ 0.00236 -0.03491 0.02053 -0.02053 -0.04317 91 13 C 1S 0.00000 0.00000 -0.00997 0.00997 -0.00997 92 2S 0.00000 0.00000 0.65089 -0.65089 0.65089 93 2PX 0.28874 -0.14167 -0.13213 0.17736 -0.17736 94 2PY 0.26706 0.17922 0.17736 -0.13213 0.17736 95 2PZ -0.02168 0.32089 -0.17736 0.17736 -0.13213 96 3S 0.00000 0.00000 -1.80829 1.80829 -1.80829 97 3PX -0.58436 0.28671 0.35715 -0.26364 0.26364 98 3PY -0.54047 -0.36271 -0.26364 0.35715 -0.26364 99 3PZ 0.04388 -0.64942 0.26364 -0.26364 0.35715 100 4XX 0.00879 -0.00431 -0.01599 -0.01477 0.01477 101 4YY -0.00813 -0.00546 0.01477 0.01599 0.01477 102 4ZZ -0.00066 0.00977 0.01477 -0.01477 -0.01599 103 4XY -0.00691 0.10229 -0.04384 0.04384 0.01828 104 4XZ 0.08513 0.05713 0.04384 0.01828 0.04384 105 4YZ 0.09204 -0.04516 0.01828 0.04384 -0.04384 106 14 H 1S 0.02623 -0.38817 -0.14965 0.14965 -0.36987 107 2S -0.07152 1.05843 0.61525 -0.61525 0.89274 108 3PX 0.00910 0.02230 0.02839 -0.01158 0.01741 109 3PY 0.01201 -0.02088 -0.01158 0.02839 -0.01741 110 3PZ 0.00236 -0.03491 -0.02053 0.02053 -0.04317 111 15 H 1S -0.34928 0.17137 -0.36987 0.14965 -0.14965 112 2S 0.95239 -0.46728 0.89274 -0.61525 0.61525 113 3PX -0.03142 0.01541 -0.04317 0.02053 -0.02053 114 3PY -0.01477 0.01903 -0.01741 0.02839 -0.01158 115 3PZ 0.02409 -0.00003 0.01741 -0.01158 0.02839 116 16 H 1S 0.32305 0.21680 -0.14965 0.36987 -0.14965 117 2S -0.88087 -0.59116 0.61525 -0.89274 0.61525 118 3PX -0.01207 -0.02084 0.02839 -0.01741 0.01158 119 3PY -0.02906 -0.01950 0.02053 -0.04317 0.02053 120 3PZ -0.02386 -0.00327 0.01158 -0.01741 0.02839 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.08707 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.08707 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.08707 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.37529 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.37529 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.37529 130 4XX -0.13051 0.06403 0.00000 0.00000 0.00000 131 4YY 0.12071 0.08101 0.00000 0.00000 0.00000 132 4ZZ 0.00980 -0.14504 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 -0.02306 134 4XZ 0.00000 0.00000 0.00000 -0.02306 0.00000 135 4YZ 0.00000 0.00000 -0.02306 0.00000 0.00000 66 67 68 69 70 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.03590 1.03590 1.27491 1.27491 1.27491 1 1 C 1S 0.00000 0.00000 -0.08005 -0.08005 -0.08005 2 2S 0.00000 0.00000 -1.03913 -1.03913 -1.03913 3 2PX -0.06282 0.00686 0.00596 0.00596 0.18929 4 2PY 0.03736 0.05098 0.18929 0.00596 0.00596 5 2PZ 0.02547 -0.05784 0.00596 0.18929 0.00596 6 3S 0.00000 0.00000 2.88922 2.88922 2.88922 7 3PX -0.02761 0.00302 -0.15198 -0.15198 -0.81854 8 3PY 0.01642 0.02240 -0.81854 -0.15198 -0.15198 9 3PZ 0.01119 -0.02542 -0.15198 -0.81854 -0.15198 10 4XX -0.29379 0.03210 -0.02215 -0.02215 -0.06391 11 4YY 0.17469 0.23838 -0.06391 -0.02215 -0.02215 12 4ZZ 0.11910 -0.27048 -0.02215 -0.06391 -0.02215 13 4XY -0.01922 0.04366 -0.01183 0.00458 -0.01183 14 4XZ -0.02820 -0.03848 0.00458 -0.01183 -0.01183 15 4YZ 0.04742 -0.00518 -0.01183 -0.01183 0.00458 16 2 H 1S 0.02974 -0.06754 -0.23749 -0.40170 -0.23749 17 2S 0.00661 -0.01500 -0.13239 -0.53856 -0.13239 18 3PX -0.07283 -0.00346 0.02727 -0.02400 -0.03809 19 3PY 0.05173 0.05139 -0.03809 -0.02400 0.02727 20 3PZ -0.03155 0.07166 0.00613 -0.05278 0.00613 21 3 H 1S -0.07336 0.00801 -0.23749 -0.23749 -0.40170 22 2S -0.01630 0.00178 -0.13239 -0.13239 -0.53856 23 3PX 0.07784 -0.00850 0.00613 0.00613 -0.05278 24 3PY 0.03342 0.06480 -0.03809 0.02727 -0.02400 25 3PZ 0.01864 -0.07049 0.02727 -0.03809 -0.02400 26 4 H 1S 0.04362 0.05952 -0.40170 -0.23749 -0.23749 27 2S 0.00969 0.01322 -0.53856 -0.13239 -0.13239 28 3PX -0.07037 0.01910 -0.02400 0.02727 -0.03809 29 3PY -0.04628 -0.06316 -0.05278 0.00613 0.00613 30 3PZ 0.03941 -0.06135 -0.02400 -0.03809 0.02727 31 5 C 1S 0.00000 0.00000 0.08005 -0.08005 0.08005 32 2S 0.00000 0.00000 1.03913 -1.03913 1.03913 33 2PX 0.06282 -0.00686 0.00596 -0.00596 0.18929 34 2PY -0.03736 -0.05098 0.18929 -0.00596 0.00596 35 2PZ 0.02547 -0.05784 -0.00596 0.18929 -0.00596 36 3S 0.00000 0.00000 -2.88922 2.88922 -2.88922 37 3PX 0.02761 -0.00302 -0.15198 0.15198 -0.81854 38 3PY -0.01642 -0.02240 -0.81854 0.15198 -0.15198 39 3PZ 0.01119 -0.02542 0.15198 -0.81854 0.15198 40 4XX -0.29379 0.03210 0.02215 -0.02215 0.06391 41 4YY 0.17469 0.23838 0.06391 -0.02215 0.02215 42 4ZZ 0.11910 -0.27048 0.02215 -0.06391 0.02215 43 4XY -0.01922 0.04366 0.01183 0.00458 0.01183 44 4XZ 0.02820 0.03848 0.00458 0.01183 -0.01183 45 4YZ -0.04742 0.00518 -0.01183 0.01183 0.00458 46 6 H 1S 0.04362 0.05952 0.40170 -0.23749 0.23749 47 2S 0.00969 0.01322 0.53856 -0.13239 0.13239 48 3PX 0.07037 -0.01910 -0.02400 -0.02727 -0.03809 49 3PY 0.04628 0.06316 -0.05278 -0.00613 0.00613 50 3PZ 0.03941 -0.06135 0.02400 -0.03809 -0.02727 51 7 H 1S 0.02974 -0.06754 0.23749 -0.40170 0.23749 52 2S 0.00661 -0.01500 0.13239 -0.53856 0.13239 53 3PX 0.07283 0.00346 0.02727 0.02400 -0.03809 54 3PY -0.05173 -0.05139 -0.03809 0.02400 0.02727 55 3PZ -0.03155 0.07166 -0.00613 -0.05278 -0.00613 56 8 H 1S -0.07336 0.00801 0.23749 -0.23749 0.40170 57 2S -0.01630 0.00178 0.13239 -0.13239 0.53856 58 3PX -0.07784 0.00850 0.00613 -0.00613 -0.05278 59 3PY -0.03342 -0.06480 -0.03809 -0.02727 -0.02400 60 3PZ 0.01864 -0.07049 -0.02727 -0.03809 0.02400 61 9 C 1S 0.00000 0.00000 0.08005 0.08005 -0.08005 62 2S 0.00000 0.00000 1.03913 1.03913 -1.03913 63 2PX -0.06282 0.00686 -0.00596 -0.00596 0.18929 64 2PY -0.03736 -0.05098 0.18929 0.00596 -0.00596 65 2PZ -0.02547 0.05784 0.00596 0.18929 -0.00596 66 3S 0.00000 0.00000 -2.88922 -2.88922 2.88922 67 3PX -0.02761 0.00302 0.15198 0.15198 -0.81854 68 3PY -0.01642 -0.02240 -0.81854 -0.15198 0.15198 69 3PZ -0.01119 0.02542 -0.15198 -0.81854 0.15198 70 4XX -0.29379 0.03210 0.02215 0.02215 -0.06391 71 4YY 0.17469 0.23838 0.06391 0.02215 -0.02215 72 4ZZ 0.11910 -0.27048 0.02215 0.06391 -0.02215 73 4XY 0.01922 -0.04366 -0.01183 0.00458 0.01183 74 4XZ 0.02820 0.03848 0.00458 -0.01183 0.01183 75 4YZ 0.04742 -0.00518 0.01183 0.01183 0.00458 76 10 H 1S -0.07336 0.00801 0.23749 0.23749 -0.40170 77 2S -0.01630 0.00178 0.13239 0.13239 -0.53856 78 3PX 0.07784 -0.00850 -0.00613 -0.00613 -0.05278 79 3PY -0.03342 -0.06480 -0.03809 0.02727 0.02400 80 3PZ -0.01864 0.07049 0.02727 -0.03809 0.02400 81 11 H 1S 0.04362 0.05952 0.40170 0.23749 -0.23749 82 2S 0.00969 0.01322 0.53856 0.13239 -0.13239 83 3PX -0.07037 0.01910 0.02400 -0.02727 -0.03809 84 3PY 0.04628 0.06316 -0.05278 0.00613 -0.00613 85 3PZ -0.03941 0.06135 -0.02400 -0.03809 -0.02727 86 12 H 1S 0.02974 -0.06754 0.23749 0.40170 -0.23749 87 2S 0.00661 -0.01500 0.13239 0.53856 -0.13239 88 3PX -0.07283 -0.00346 -0.02727 0.02400 -0.03809 89 3PY -0.05173 -0.05139 -0.03809 -0.02400 -0.02727 90 3PZ 0.03155 -0.07166 0.00613 -0.05278 -0.00613 91 13 C 1S 0.00000 0.00000 -0.08005 0.08005 0.08005 92 2S 0.00000 0.00000 -1.03913 1.03913 1.03913 93 2PX 0.06282 -0.00686 -0.00596 0.00596 0.18929 94 2PY 0.03736 0.05098 0.18929 -0.00596 -0.00596 95 2PZ -0.02547 0.05784 -0.00596 0.18929 0.00596 96 3S 0.00000 0.00000 2.88922 -2.88922 -2.88922 97 3PX 0.02761 -0.00302 0.15198 -0.15198 -0.81854 98 3PY 0.01642 0.02240 -0.81854 0.15198 0.15198 99 3PZ -0.01119 0.02542 0.15198 -0.81854 -0.15198 100 4XX -0.29379 0.03210 -0.02215 0.02215 0.06391 101 4YY 0.17469 0.23838 -0.06391 0.02215 0.02215 102 4ZZ 0.11910 -0.27048 -0.02215 0.06391 0.02215 103 4XY 0.01922 -0.04366 0.01183 0.00458 -0.01183 104 4XZ -0.02820 -0.03848 0.00458 0.01183 0.01183 105 4YZ -0.04742 0.00518 0.01183 -0.01183 0.00458 106 14 H 1S 0.02974 -0.06754 -0.23749 0.40170 0.23749 107 2S 0.00661 -0.01500 -0.13239 0.53856 0.13239 108 3PX 0.07283 0.00346 -0.02727 -0.02400 -0.03809 109 3PY 0.05173 0.05139 -0.03809 0.02400 -0.02727 110 3PZ 0.03155 -0.07166 -0.00613 -0.05278 0.00613 111 15 H 1S -0.07336 0.00801 -0.23749 0.23749 0.40170 112 2S -0.01630 0.00178 -0.13239 0.13239 0.53856 113 3PX -0.07784 0.00850 -0.00613 0.00613 -0.05278 114 3PY 0.03342 0.06480 -0.03809 -0.02727 0.02400 115 3PZ -0.01864 0.07049 -0.02727 -0.03809 -0.02400 116 16 H 1S 0.04362 0.05952 -0.40170 0.23749 0.23749 117 2S 0.00969 0.01322 -0.53856 0.13239 0.13239 118 3PX 0.07037 -0.01910 0.02400 0.02727 -0.03809 119 3PY -0.04628 -0.06316 -0.05278 -0.00613 -0.00613 120 3PZ -0.03941 0.06135 0.02400 -0.03809 0.02727 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.03437 124 2PY 0.00000 0.00000 0.03437 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.03437 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -1.25250 128 3PY 0.00000 0.00000 -1.25250 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -1.25250 0.00000 130 4XX 0.46171 -0.05044 0.00000 0.00000 0.00000 131 4YY -0.27454 -0.37463 0.00000 0.00000 0.00000 132 4ZZ -0.18717 0.42507 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.06846 0.00000 134 4XZ 0.00000 0.00000 -0.06846 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.06846 71 72 73 74 75 (T1)--V (T1)--V (T1)--V (A1)--V (T2)--V Eigenvalues -- 1.30283 1.30283 1.30283 1.58811 1.61872 1 1 C 1S 0.00000 0.00000 0.00000 0.04716 -0.00020 2 2S 0.00000 0.00000 0.00000 0.11315 -0.28457 3 2PX -0.09824 -0.09824 0.00000 0.20267 0.06891 4 2PY 0.09824 0.00000 -0.09824 0.20267 0.09784 5 2PZ 0.00000 0.09824 0.09824 0.20267 0.06891 6 3S 0.00000 0.00000 0.00000 -1.98595 0.59273 7 3PX 0.38948 0.38948 0.00000 0.32065 -0.22369 8 3PY -0.38948 0.00000 0.38948 0.32065 -0.23502 9 3PZ 0.00000 -0.38948 -0.38948 0.32065 -0.22369 10 4XX -0.30079 -0.30079 0.00000 0.00800 0.06149 11 4YY 0.30079 0.00000 -0.30079 0.00800 -0.09592 12 4ZZ 0.00000 0.30079 0.30079 0.00800 0.06149 13 4XY 0.00000 -0.04591 -0.04591 -0.01663 0.14788 14 4XZ -0.04591 0.00000 0.04591 -0.01663 0.17741 15 4YZ 0.04591 0.04591 0.00000 -0.01663 0.14788 16 2 H 1S 0.00000 -0.05039 -0.05039 0.15678 0.05636 17 2S 0.00000 -0.21783 -0.21783 0.19175 -0.06484 18 3PX -0.04302 -0.07460 -0.04308 0.01233 0.04004 19 3PY 0.04302 -0.04308 -0.07460 0.01233 -0.01932 20 3PZ 0.00000 -0.14037 -0.14037 -0.00762 -0.03027 21 3 H 1S 0.05039 0.05039 0.00000 0.15678 0.05636 22 2S 0.21783 0.21783 0.00000 0.19175 -0.06484 23 3PX 0.14037 0.14037 0.00000 -0.00762 -0.03027 24 3PY 0.07460 0.04308 -0.04302 0.01233 -0.01932 25 3PZ 0.04308 0.07460 0.04302 0.01233 0.04004 26 4 H 1S -0.05039 0.00000 0.05039 0.15678 0.04358 27 2S -0.21783 0.00000 0.21783 0.19175 -0.06275 28 3PX -0.07460 -0.04302 0.04308 0.01233 0.11429 29 3PY -0.14037 0.00000 0.14037 -0.00762 0.13014 30 3PZ -0.04308 0.04302 0.07460 0.01233 0.11429 31 5 C 1S 0.00000 0.00000 0.00000 0.04716 0.00020 32 2S 0.00000 0.00000 0.00000 0.11315 0.28457 33 2PX 0.09824 -0.09824 0.00000 -0.20267 0.06891 34 2PY -0.09824 0.00000 -0.09824 -0.20267 0.09784 35 2PZ 0.00000 -0.09824 -0.09824 0.20267 -0.06891 36 3S 0.00000 0.00000 0.00000 -1.98595 -0.59273 37 3PX -0.38948 0.38948 0.00000 -0.32065 -0.22369 38 3PY 0.38948 0.00000 0.38948 -0.32065 -0.23502 39 3PZ 0.00000 0.38948 0.38948 0.32065 0.22369 40 4XX -0.30079 0.30079 0.00000 0.00800 -0.06149 41 4YY 0.30079 0.00000 0.30079 0.00800 0.09592 42 4ZZ 0.00000 -0.30079 -0.30079 0.00800 -0.06149 43 4XY 0.00000 0.04591 0.04591 -0.01663 -0.14788 44 4XZ 0.04591 0.00000 0.04591 0.01663 0.17741 45 4YZ -0.04591 0.04591 0.00000 0.01663 0.14788 46 6 H 1S -0.05039 0.00000 -0.05039 0.15678 -0.04358 47 2S -0.21783 0.00000 -0.21783 0.19175 0.06275 48 3PX 0.07460 -0.04302 0.04308 -0.01233 0.11429 49 3PY 0.14037 0.00000 0.14037 0.00762 0.13014 50 3PZ -0.04308 -0.04302 -0.07460 0.01233 -0.11429 51 7 H 1S 0.00000 0.05039 0.05039 0.15678 -0.05636 52 2S 0.00000 0.21783 0.21783 0.19175 0.06484 53 3PX 0.04302 -0.07460 -0.04308 -0.01233 0.04004 54 3PY -0.04302 -0.04308 -0.07460 -0.01233 -0.01932 55 3PZ 0.00000 0.14037 0.14037 -0.00762 0.03027 56 8 H 1S 0.05039 -0.05039 0.00000 0.15678 -0.05636 57 2S 0.21783 -0.21783 0.00000 0.19175 0.06484 58 3PX -0.14037 0.14037 0.00000 0.00762 -0.03027 59 3PY -0.07460 0.04308 -0.04302 -0.01233 -0.01932 60 3PZ 0.04308 -0.07460 -0.04302 0.01233 -0.04004 61 9 C 1S 0.00000 0.00000 0.00000 0.04716 0.00020 62 2S 0.00000 0.00000 0.00000 0.11315 0.28457 63 2PX 0.09824 0.09824 0.00000 0.20267 -0.06891 64 2PY 0.09824 0.00000 0.09824 -0.20267 0.09784 65 2PZ 0.00000 0.09824 -0.09824 -0.20267 0.06891 66 3S 0.00000 0.00000 0.00000 -1.98595 -0.59273 67 3PX -0.38948 -0.38948 0.00000 0.32065 0.22369 68 3PY -0.38948 0.00000 -0.38948 -0.32065 -0.23502 69 3PZ 0.00000 -0.38948 0.38948 -0.32065 -0.22369 70 4XX 0.30079 0.30079 0.00000 0.00800 -0.06149 71 4YY -0.30079 0.00000 -0.30079 0.00800 0.09592 72 4ZZ 0.00000 -0.30079 0.30079 0.00800 -0.06149 73 4XY 0.00000 -0.04591 0.04591 0.01663 0.14788 74 4XZ -0.04591 0.00000 -0.04591 0.01663 0.17741 75 4YZ -0.04591 -0.04591 0.00000 -0.01663 -0.14788 76 10 H 1S -0.05039 -0.05039 0.00000 0.15678 -0.05636 77 2S -0.21783 -0.21783 0.00000 0.19175 0.06484 78 3PX -0.14037 -0.14037 0.00000 -0.00762 0.03027 79 3PY 0.07460 0.04308 0.04302 -0.01233 -0.01932 80 3PZ 0.04308 0.07460 -0.04302 -0.01233 0.04004 81 11 H 1S 0.05039 0.00000 0.05039 0.15678 -0.04358 82 2S 0.21783 0.00000 0.21783 0.19175 0.06275 83 3PX 0.07460 0.04302 0.04308 0.01233 -0.11429 84 3PY -0.14037 0.00000 -0.14037 0.00762 0.13014 85 3PZ -0.04308 0.04302 -0.07460 -0.01233 0.11429 86 12 H 1S 0.00000 0.05039 -0.05039 0.15678 -0.05636 87 2S 0.00000 0.21783 -0.21783 0.19175 0.06484 88 3PX 0.04302 0.07460 -0.04308 0.01233 -0.04004 89 3PY 0.04302 -0.04308 0.07460 -0.01233 -0.01932 90 3PZ 0.00000 -0.14037 0.14037 0.00762 -0.03027 91 13 C 1S 0.00000 0.00000 0.00000 0.04716 -0.00020 92 2S 0.00000 0.00000 0.00000 0.11315 -0.28457 93 2PX -0.09824 0.09824 0.00000 -0.20267 -0.06891 94 2PY -0.09824 0.00000 0.09824 0.20267 0.09784 95 2PZ 0.00000 -0.09824 0.09824 -0.20267 -0.06891 96 3S 0.00000 0.00000 0.00000 -1.98595 0.59273 97 3PX 0.38948 -0.38948 0.00000 -0.32065 0.22369 98 3PY 0.38948 0.00000 -0.38948 0.32065 -0.23502 99 3PZ 0.00000 0.38948 -0.38948 -0.32065 0.22369 100 4XX 0.30079 -0.30079 0.00000 0.00800 0.06149 101 4YY -0.30079 0.00000 0.30079 0.00800 -0.09592 102 4ZZ 0.00000 0.30079 -0.30079 0.00800 0.06149 103 4XY 0.00000 0.04591 -0.04591 0.01663 -0.14788 104 4XZ 0.04591 0.00000 -0.04591 -0.01663 0.17741 105 4YZ 0.04591 -0.04591 0.00000 0.01663 -0.14788 106 14 H 1S 0.00000 -0.05039 0.05039 0.15678 0.05636 107 2S 0.00000 -0.21783 0.21783 0.19175 -0.06484 108 3PX -0.04302 0.07460 -0.04308 -0.01233 -0.04004 109 3PY -0.04302 -0.04308 0.07460 0.01233 -0.01932 110 3PZ 0.00000 0.14037 -0.14037 0.00762 0.03027 111 15 H 1S -0.05039 0.05039 0.00000 0.15678 0.05636 112 2S -0.21783 0.21783 0.00000 0.19175 -0.06484 113 3PX 0.14037 -0.14037 0.00000 0.00762 0.03027 114 3PY -0.07460 0.04308 0.04302 0.01233 -0.01932 115 3PZ 0.04308 -0.07460 0.04302 -0.01233 -0.04004 116 16 H 1S 0.05039 0.00000 -0.05039 0.15678 0.04358 117 2S 0.21783 0.00000 -0.21783 0.19175 -0.06275 118 3PX -0.07460 0.04302 0.04308 -0.01233 -0.11429 119 3PY 0.14037 0.00000 -0.14037 -0.00762 0.13014 120 3PZ -0.04308 -0.04302 0.07460 -0.01233 -0.11429 121 17 N 1S 0.00000 0.00000 0.00000 -0.15018 0.00000 122 2S 0.00000 0.00000 0.00000 -2.38160 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.19269 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 7.07880 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.43307 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.22776 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.22776 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.22776 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.53550 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.61872 1.61872 1.63906 1.63906 1.69271 1 1 C 1S -0.00020 -0.00020 0.00000 0.00000 0.01083 2 2S -0.28457 -0.28457 0.00000 0.00000 -0.12505 3 2PX 0.09784 0.06891 -0.03649 0.00403 0.14885 4 2PY 0.06891 0.06891 0.01476 -0.03362 0.09130 5 2PZ 0.06891 0.09784 0.02173 0.02959 0.14885 6 3S 0.59273 0.59273 0.00000 0.00000 -0.76495 7 3PX -0.23502 -0.22369 -0.09515 0.01050 0.30047 8 3PY -0.22369 -0.22369 0.03848 -0.08765 -0.38801 9 3PZ -0.22369 -0.23502 0.05666 0.07715 0.30047 10 4XX -0.09592 0.06149 0.14144 -0.01560 -0.14264 11 4YY 0.06149 0.06149 -0.05721 0.13030 0.32007 12 4ZZ 0.06149 -0.09592 -0.08424 -0.11469 -0.14264 13 4XY 0.14788 0.17741 -0.06836 -0.09308 0.00930 14 4XZ 0.14788 0.14788 -0.04643 0.10574 0.14817 15 4YZ 0.17741 0.14788 0.11479 -0.01266 0.00930 16 2 H 1S 0.05636 0.04358 0.12149 0.16542 0.14470 17 2S -0.06484 -0.06275 -0.06039 -0.08222 0.15916 18 3PX -0.01932 0.11429 0.08904 0.08632 -0.00145 19 3PY 0.04004 0.11429 0.05572 0.11079 0.11769 20 3PZ -0.03027 0.13014 0.09549 0.13002 0.03460 21 3 H 1S 0.04358 0.05636 -0.20400 0.02250 0.14470 22 2S -0.06275 -0.06484 0.10140 -0.01119 0.15916 23 3PX 0.13014 -0.03027 -0.16034 0.01769 0.03460 24 3PY 0.11429 0.04004 -0.11928 0.03395 0.11769 25 3PZ 0.11429 -0.01932 -0.12381 -0.00714 -0.00145 26 4 H 1S 0.05636 0.05636 0.08251 -0.18792 -0.14373 27 2S -0.06484 -0.06484 -0.04101 0.09340 -0.05461 28 3PX -0.01932 0.04004 0.06809 -0.10365 -0.07011 29 3PY -0.03027 -0.03027 0.06485 -0.14771 -0.10006 30 3PZ 0.04004 -0.01932 0.03023 -0.12027 -0.07011 31 5 C 1S 0.00020 -0.00020 0.00000 0.00000 -0.01083 32 2S 0.28457 -0.28457 0.00000 0.00000 0.12505 33 2PX 0.09784 -0.06891 0.03649 -0.00403 0.14885 34 2PY 0.06891 -0.06891 -0.01476 0.03362 0.09130 35 2PZ -0.06891 0.09784 0.02173 0.02959 -0.14885 36 3S -0.59273 0.59273 0.00000 0.00000 0.76495 37 3PX -0.23502 0.22369 0.09515 -0.01050 0.30047 38 3PY -0.22369 0.22369 -0.03848 0.08765 -0.38801 39 3PZ 0.22369 -0.23502 0.05666 0.07715 -0.30047 40 4XX 0.09592 0.06149 0.14144 -0.01560 0.14264 41 4YY -0.06149 0.06149 -0.05721 0.13030 -0.32007 42 4ZZ -0.06149 -0.09592 -0.08424 -0.11469 0.14264 43 4XY -0.14788 0.17741 -0.06836 -0.09308 -0.00930 44 4XZ 0.14788 -0.14788 0.04643 -0.10574 0.14817 45 4YZ 0.17741 -0.14788 -0.11479 0.01266 0.00930 46 6 H 1S -0.05636 0.05636 0.08251 -0.18792 0.14373 47 2S 0.06484 -0.06484 -0.04101 0.09340 0.05461 48 3PX -0.01932 -0.04004 -0.06809 0.10365 -0.07011 49 3PY -0.03027 0.03027 -0.06485 0.14771 -0.10006 50 3PZ -0.04004 -0.01932 0.03023 -0.12027 0.07011 51 7 H 1S -0.05636 0.04358 0.12149 0.16542 -0.14470 52 2S 0.06484 -0.06275 -0.06039 -0.08222 -0.15916 53 3PX -0.01932 -0.11429 -0.08904 -0.08632 -0.00145 54 3PY 0.04004 -0.11429 -0.05572 -0.11079 0.11769 55 3PZ 0.03027 0.13014 0.09549 0.13002 -0.03460 56 8 H 1S -0.04358 0.05636 -0.20400 0.02250 -0.14470 57 2S 0.06275 -0.06484 0.10140 -0.01119 -0.15916 58 3PX 0.13014 0.03027 0.16034 -0.01769 0.03460 59 3PY 0.11429 -0.04004 0.11928 -0.03395 0.11769 60 3PZ -0.11429 -0.01932 -0.12381 -0.00714 0.00145 61 9 C 1S -0.00020 0.00020 0.00000 0.00000 -0.01083 62 2S -0.28457 0.28457 0.00000 0.00000 0.12505 63 2PX 0.09784 -0.06891 -0.03649 0.00403 -0.14885 64 2PY -0.06891 0.06891 -0.01476 0.03362 0.09130 65 2PZ -0.06891 0.09784 -0.02173 -0.02959 0.14885 66 3S 0.59273 -0.59273 0.00000 0.00000 0.76495 67 3PX -0.23502 0.22369 -0.09515 0.01050 -0.30047 68 3PY 0.22369 -0.22369 -0.03848 0.08765 -0.38801 69 3PZ 0.22369 -0.23502 -0.05666 -0.07715 0.30047 70 4XX -0.09592 -0.06149 0.14144 -0.01560 0.14264 71 4YY 0.06149 -0.06149 -0.05721 0.13030 -0.32007 72 4ZZ 0.06149 0.09592 -0.08424 -0.11469 0.14264 73 4XY -0.14788 0.17741 0.06836 0.09308 0.00930 74 4XZ -0.14788 0.14788 0.04643 -0.10574 0.14817 75 4YZ 0.17741 -0.14788 0.11479 -0.01266 -0.00930 76 10 H 1S 0.04358 -0.05636 -0.20400 0.02250 -0.14470 77 2S -0.06275 0.06484 0.10140 -0.01119 -0.15916 78 3PX 0.13014 0.03027 -0.16034 0.01769 -0.03460 79 3PY -0.11429 0.04004 0.11928 -0.03395 0.11769 80 3PZ -0.11429 -0.01932 0.12381 0.00714 -0.00145 81 11 H 1S 0.05636 -0.05636 0.08251 -0.18792 0.14373 82 2S -0.06484 0.06484 -0.04101 0.09340 0.05461 83 3PX -0.01932 -0.04004 0.06809 -0.10365 0.07011 84 3PY 0.03027 -0.03027 -0.06485 0.14771 -0.10006 85 3PZ -0.04004 -0.01932 -0.03023 0.12027 -0.07011 86 12 H 1S 0.05636 -0.04358 0.12149 0.16542 -0.14470 87 2S -0.06484 0.06275 -0.06039 -0.08222 -0.15916 88 3PX -0.01932 -0.11429 0.08904 0.08632 0.00145 89 3PY -0.04004 0.11429 -0.05572 -0.11079 0.11769 90 3PZ 0.03027 0.13014 -0.09549 -0.13002 0.03460 91 13 C 1S 0.00020 0.00020 0.00000 0.00000 0.01083 92 2S 0.28457 0.28457 0.00000 0.00000 -0.12505 93 2PX 0.09784 0.06891 0.03649 -0.00403 -0.14885 94 2PY -0.06891 -0.06891 0.01476 -0.03362 0.09130 95 2PZ 0.06891 0.09784 -0.02173 -0.02959 -0.14885 96 3S -0.59273 -0.59273 0.00000 0.00000 -0.76495 97 3PX -0.23502 -0.22369 0.09515 -0.01050 -0.30047 98 3PY 0.22369 0.22369 0.03848 -0.08765 -0.38801 99 3PZ -0.22369 -0.23502 -0.05666 -0.07715 -0.30047 100 4XX 0.09592 -0.06149 0.14144 -0.01560 -0.14264 101 4YY -0.06149 -0.06149 -0.05721 0.13030 0.32007 102 4ZZ -0.06149 0.09592 -0.08424 -0.11469 -0.14264 103 4XY 0.14788 0.17741 0.06836 0.09308 -0.00930 104 4XZ -0.14788 -0.14788 -0.04643 0.10574 0.14817 105 4YZ 0.17741 0.14788 -0.11479 0.01266 -0.00930 106 14 H 1S -0.05636 -0.04358 0.12149 0.16542 0.14470 107 2S 0.06484 0.06275 -0.06039 -0.08222 0.15916 108 3PX -0.01932 0.11429 -0.08904 -0.08632 0.00145 109 3PY -0.04004 -0.11429 0.05572 0.11079 0.11769 110 3PZ -0.03027 0.13014 -0.09549 -0.13002 -0.03460 111 15 H 1S -0.04358 -0.05636 -0.20400 0.02250 0.14470 112 2S 0.06275 0.06484 0.10140 -0.01119 0.15916 113 3PX 0.13014 -0.03027 0.16034 -0.01769 -0.03460 114 3PY -0.11429 -0.04004 -0.11928 0.03395 0.11769 115 3PZ 0.11429 -0.01932 0.12381 0.00714 0.00145 116 16 H 1S -0.05636 -0.05636 0.08251 -0.18792 -0.14373 117 2S 0.06484 0.06484 -0.04101 0.09340 -0.05461 118 3PX -0.01932 0.04004 -0.06809 0.10365 0.07011 119 3PY 0.03027 0.03027 0.06485 -0.14771 -0.10006 120 3PZ 0.04004 -0.01932 -0.03023 0.12027 0.07011 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.19269 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.58749 125 2PZ 0.00000 -0.19269 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.43307 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 2.28056 129 3PZ 0.00000 -0.43307 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.66246 -0.07308 0.00000 131 4YY 0.00000 0.00000 -0.26794 0.61025 0.00000 132 4ZZ 0.00000 0.00000 -0.39452 -0.53717 0.00000 133 4XY 0.00000 0.53550 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.13370 135 4YZ 0.53550 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.69271 1.69271 1.82224 1.82224 1.82224 1 1 C 1S 0.01083 0.01083 0.00000 0.00000 0.00000 2 2S -0.12505 -0.12505 0.00000 0.00000 0.00000 3 2PX 0.09130 0.14885 0.00000 0.03936 0.03936 4 2PY 0.14885 0.14885 0.03936 0.00000 -0.03936 5 2PZ 0.14885 0.09130 -0.03936 -0.03936 0.00000 6 3S -0.76495 -0.76495 0.00000 0.00000 0.00000 7 3PX -0.38801 0.30047 0.00000 -0.20890 -0.20890 8 3PY 0.30047 0.30047 -0.20890 0.00000 0.20890 9 3PZ 0.30047 -0.38801 0.20890 0.20890 0.00000 10 4XX 0.32007 -0.14264 0.00000 0.02545 0.02545 11 4YY -0.14264 -0.14264 0.02545 0.00000 -0.02545 12 4ZZ -0.14264 0.32007 -0.02545 -0.02545 0.00000 13 4XY 0.00930 0.14817 -0.11334 -0.11334 0.00000 14 4XZ 0.00930 0.00930 0.11334 0.00000 -0.11334 15 4YZ 0.14817 0.00930 0.00000 0.11334 0.11334 16 2 H 1S 0.14470 -0.14373 0.12257 0.12257 0.00000 17 2S 0.15916 -0.05461 0.06864 0.06864 0.00000 18 3PX 0.11769 -0.07011 0.18761 -0.13563 0.22337 19 3PY -0.00145 -0.07011 -0.13563 0.18761 -0.22337 20 3PZ 0.03460 -0.10006 -0.06277 -0.06277 0.00000 21 3 H 1S -0.14373 0.14470 0.00000 -0.12257 -0.12257 22 2S -0.05461 0.15916 0.00000 -0.06864 -0.06864 23 3PX -0.10006 0.03460 0.00000 0.06277 0.06277 24 3PY -0.07011 -0.00145 0.22337 -0.18761 0.13563 25 3PZ -0.07011 0.11769 -0.22337 0.13563 -0.18761 26 4 H 1S 0.14470 0.14470 -0.12257 0.00000 0.12257 27 2S 0.15916 0.15916 -0.06864 0.00000 0.06864 28 3PX 0.11769 -0.00145 -0.18761 0.22337 -0.13563 29 3PY 0.03460 0.03460 0.06277 0.00000 -0.06277 30 3PZ -0.00145 0.11769 0.13563 -0.22337 0.18761 31 5 C 1S -0.01083 0.01083 0.00000 0.00000 0.00000 32 2S 0.12505 -0.12505 0.00000 0.00000 0.00000 33 2PX 0.09130 -0.14885 0.00000 0.03936 -0.03936 34 2PY 0.14885 -0.14885 0.03936 0.00000 0.03936 35 2PZ -0.14885 0.09130 0.03936 0.03936 0.00000 36 3S 0.76495 -0.76495 0.00000 0.00000 0.00000 37 3PX -0.38801 -0.30047 0.00000 -0.20890 0.20890 38 3PY 0.30047 -0.30047 -0.20890 0.00000 -0.20890 39 3PZ -0.30047 -0.38801 -0.20890 -0.20890 0.00000 40 4XX -0.32007 -0.14264 0.00000 -0.02545 0.02545 41 4YY 0.14264 -0.14264 -0.02545 0.00000 -0.02545 42 4ZZ 0.14264 0.32007 0.02545 0.02545 0.00000 43 4XY -0.00930 0.14817 0.11334 0.11334 0.00000 44 4XZ 0.00930 -0.00930 0.11334 0.00000 0.11334 45 4YZ 0.14817 -0.00930 0.00000 0.11334 -0.11334 46 6 H 1S -0.14470 0.14470 0.12257 0.00000 0.12257 47 2S -0.15916 0.15916 0.06864 0.00000 0.06864 48 3PX 0.11769 0.00145 -0.18761 0.22337 0.13563 49 3PY 0.03460 -0.03460 0.06277 0.00000 0.06277 50 3PZ 0.00145 0.11769 -0.13563 0.22337 0.18761 51 7 H 1S -0.14470 -0.14373 -0.12257 -0.12257 0.00000 52 2S -0.15916 -0.05461 -0.06864 -0.06864 0.00000 53 3PX 0.11769 0.07011 0.18761 -0.13563 -0.22337 54 3PY -0.00145 0.07011 -0.13563 0.18761 0.22337 55 3PZ -0.03460 -0.10006 0.06277 0.06277 0.00000 56 8 H 1S 0.14373 0.14470 0.00000 0.12257 -0.12257 57 2S 0.05461 0.15916 0.00000 0.06864 -0.06864 58 3PX -0.10006 -0.03460 0.00000 0.06277 -0.06277 59 3PY -0.07011 0.00145 0.22337 -0.18761 -0.13563 60 3PZ 0.07011 0.11769 0.22337 -0.13563 -0.18761 61 9 C 1S 0.01083 -0.01083 0.00000 0.00000 0.00000 62 2S -0.12505 0.12505 0.00000 0.00000 0.00000 63 2PX 0.09130 -0.14885 0.00000 -0.03936 -0.03936 64 2PY -0.14885 0.14885 -0.03936 0.00000 -0.03936 65 2PZ -0.14885 0.09130 0.03936 -0.03936 0.00000 66 3S -0.76495 0.76495 0.00000 0.00000 0.00000 67 3PX -0.38801 -0.30047 0.00000 0.20890 0.20890 68 3PY -0.30047 0.30047 0.20890 0.00000 0.20890 69 3PZ -0.30047 -0.38801 -0.20890 0.20890 0.00000 70 4XX 0.32007 0.14264 0.00000 -0.02545 -0.02545 71 4YY -0.14264 0.14264 0.02545 0.00000 0.02545 72 4ZZ -0.14264 -0.32007 -0.02545 0.02545 0.00000 73 4XY -0.00930 0.14817 0.11334 -0.11334 0.00000 74 4XZ -0.00930 0.00930 -0.11334 0.00000 -0.11334 75 4YZ 0.14817 -0.00930 0.00000 -0.11334 -0.11334 76 10 H 1S -0.14373 -0.14470 0.00000 0.12257 0.12257 77 2S -0.05461 -0.15916 0.00000 0.06864 0.06864 78 3PX -0.10006 -0.03460 0.00000 -0.06277 -0.06277 79 3PY 0.07011 -0.00145 -0.22337 -0.18761 0.13563 80 3PZ 0.07011 0.11769 0.22337 0.13563 -0.18761 81 11 H 1S 0.14470 -0.14470 -0.12257 0.00000 -0.12257 82 2S 0.15916 -0.15916 -0.06864 0.00000 -0.06864 83 3PX 0.11769 0.00145 -0.18761 -0.22337 0.13563 84 3PY -0.03460 0.03460 -0.06277 0.00000 -0.06277 85 3PZ 0.00145 0.11769 -0.13563 -0.22337 0.18761 86 12 H 1S 0.14470 0.14373 0.12257 -0.12257 0.00000 87 2S 0.15916 0.05461 0.06864 -0.06864 0.00000 88 3PX 0.11769 0.07011 0.18761 0.13563 -0.22337 89 3PY 0.00145 -0.07011 0.13563 0.18761 -0.22337 90 3PZ -0.03460 -0.10006 0.06277 -0.06277 0.00000 91 13 C 1S -0.01083 -0.01083 0.00000 0.00000 0.00000 92 2S 0.12505 0.12505 0.00000 0.00000 0.00000 93 2PX 0.09130 0.14885 0.00000 -0.03936 0.03936 94 2PY -0.14885 -0.14885 -0.03936 0.00000 0.03936 95 2PZ 0.14885 0.09130 -0.03936 0.03936 0.00000 96 3S 0.76495 0.76495 0.00000 0.00000 0.00000 97 3PX -0.38801 0.30047 0.00000 0.20890 -0.20890 98 3PY -0.30047 -0.30047 0.20890 0.00000 -0.20890 99 3PZ 0.30047 -0.38801 0.20890 -0.20890 0.00000 100 4XX -0.32007 0.14264 0.00000 0.02545 -0.02545 101 4YY 0.14264 0.14264 -0.02545 0.00000 0.02545 102 4ZZ 0.14264 -0.32007 0.02545 -0.02545 0.00000 103 4XY 0.00930 0.14817 -0.11334 0.11334 0.00000 104 4XZ -0.00930 -0.00930 -0.11334 0.00000 0.11334 105 4YZ 0.14817 0.00930 0.00000 -0.11334 0.11334 106 14 H 1S -0.14470 0.14373 -0.12257 0.12257 0.00000 107 2S -0.15916 0.05461 -0.06864 0.06864 0.00000 108 3PX 0.11769 -0.07011 0.18761 0.13563 0.22337 109 3PY 0.00145 0.07011 0.13563 0.18761 0.22337 110 3PZ 0.03460 -0.10006 -0.06277 0.06277 0.00000 111 15 H 1S 0.14373 -0.14470 0.00000 -0.12257 0.12257 112 2S 0.05461 -0.15916 0.00000 -0.06864 0.06864 113 3PX -0.10006 0.03460 0.00000 -0.06277 0.06277 114 3PY 0.07011 0.00145 -0.22337 -0.18761 -0.13563 115 3PZ -0.07011 0.11769 -0.22337 -0.13563 -0.18761 116 16 H 1S -0.14470 -0.14470 0.12257 0.00000 -0.12257 117 2S -0.15916 -0.15916 0.06864 0.00000 -0.06864 118 3PX 0.11769 -0.00145 -0.18761 -0.22337 -0.13563 119 3PY -0.03460 -0.03460 -0.06277 0.00000 0.06277 120 3PZ -0.00145 0.11769 0.13563 0.22337 0.18761 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.58749 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.58749 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 2.28056 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 2.28056 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.13370 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.13370 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 (A2)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 1.83658 1.86849 1.86849 1.86849 1.90597 1 1 C 1S 0.00000 0.01500 0.01500 0.01500 0.01773 2 2S 0.00000 -0.01670 -0.01670 -0.01670 0.04382 3 2PX 0.00000 0.07093 0.07093 -0.05176 0.07745 4 2PY 0.00000 -0.05176 0.07093 0.07093 0.07745 5 2PZ 0.00000 0.07093 -0.05176 0.07093 0.07745 6 3S 0.00000 -0.28312 -0.28312 -0.28312 -0.97711 7 3PX 0.00000 -0.02956 -0.02956 0.24733 0.37590 8 3PY 0.00000 0.24733 -0.02956 -0.02956 0.37590 9 3PZ 0.00000 -0.02956 0.24733 -0.02956 0.37590 10 4XX 0.00000 -0.02137 -0.02137 0.11287 -0.01858 11 4YY 0.00000 0.11287 -0.02137 -0.02137 -0.01858 12 4ZZ 0.00000 -0.02137 0.11287 -0.02137 -0.01858 13 4XY 0.00000 0.18686 -0.22287 0.18686 -0.27732 14 4XZ 0.00000 -0.22287 0.18686 0.18686 -0.27732 15 4YZ 0.00000 0.18686 0.18686 -0.22287 -0.27732 16 2 H 1S 0.00000 -0.08560 0.29838 -0.08560 -0.04240 17 2S 0.00000 -0.01637 -0.03112 -0.01637 0.09731 18 3PX 0.20555 0.04264 0.03659 -0.07154 -0.08700 19 3PY -0.20555 -0.07154 0.03659 0.04264 -0.08700 20 3PZ 0.00000 0.08941 -0.22246 0.08941 -0.05745 21 3 H 1S 0.00000 -0.08560 -0.08560 0.29838 -0.04240 22 2S 0.00000 -0.01637 -0.01637 -0.03112 0.09731 23 3PX 0.00000 0.08941 0.08941 -0.22246 -0.05745 24 3PY 0.20555 -0.07154 0.04264 0.03659 -0.08700 25 3PZ -0.20555 0.04264 -0.07154 0.03659 -0.08700 26 4 H 1S 0.00000 0.29838 -0.08560 -0.08560 -0.04240 27 2S 0.00000 -0.03112 -0.01637 -0.01637 0.09731 28 3PX -0.20555 0.03659 0.04264 -0.07154 -0.08700 29 3PY 0.00000 -0.22246 0.08941 0.08941 -0.05745 30 3PZ 0.20555 0.03659 -0.07154 0.04264 -0.08700 31 5 C 1S 0.00000 -0.01500 0.01500 -0.01500 0.01773 32 2S 0.00000 0.01670 -0.01670 0.01670 0.04382 33 2PX 0.00000 0.07093 -0.07093 -0.05176 -0.07745 34 2PY 0.00000 -0.05176 -0.07093 0.07093 -0.07745 35 2PZ 0.00000 -0.07093 -0.05176 -0.07093 0.07745 36 3S 0.00000 0.28312 -0.28312 0.28312 -0.97711 37 3PX 0.00000 -0.02956 0.02956 0.24733 -0.37590 38 3PY 0.00000 0.24733 0.02956 -0.02956 -0.37590 39 3PZ 0.00000 0.02956 0.24733 0.02956 0.37590 40 4XX 0.00000 0.02137 -0.02137 -0.11287 -0.01858 41 4YY 0.00000 -0.11287 -0.02137 0.02137 -0.01858 42 4ZZ 0.00000 0.02137 0.11287 0.02137 -0.01858 43 4XY 0.00000 -0.18686 -0.22287 -0.18686 -0.27732 44 4XZ 0.00000 -0.22287 -0.18686 0.18686 0.27732 45 4YZ 0.00000 0.18686 -0.18686 -0.22287 0.27732 46 6 H 1S 0.00000 -0.29838 -0.08560 0.08560 -0.04240 47 2S 0.00000 0.03112 -0.01637 0.01637 0.09731 48 3PX 0.20555 0.03659 -0.04264 -0.07154 0.08700 49 3PY 0.00000 -0.22246 -0.08941 0.08941 0.05745 50 3PZ 0.20555 -0.03659 -0.07154 -0.04264 -0.08700 51 7 H 1S 0.00000 0.08560 0.29838 0.08560 -0.04240 52 2S 0.00000 0.01637 -0.03112 0.01637 0.09731 53 3PX -0.20555 0.04264 -0.03659 -0.07154 0.08700 54 3PY 0.20555 -0.07154 -0.03659 0.04264 0.08700 55 3PZ 0.00000 -0.08941 -0.22246 -0.08941 -0.05745 56 8 H 1S 0.00000 0.08560 -0.08560 -0.29838 -0.04240 57 2S 0.00000 0.01637 -0.01637 0.03112 0.09731 58 3PX 0.00000 0.08941 -0.08941 -0.22246 0.05745 59 3PY -0.20555 -0.07154 -0.04264 0.03659 0.08700 60 3PZ -0.20555 -0.04264 -0.07154 -0.03659 -0.08700 61 9 C 1S 0.00000 -0.01500 -0.01500 0.01500 0.01773 62 2S 0.00000 0.01670 0.01670 -0.01670 0.04382 63 2PX 0.00000 -0.07093 -0.07093 -0.05176 0.07745 64 2PY 0.00000 -0.05176 0.07093 -0.07093 -0.07745 65 2PZ 0.00000 0.07093 -0.05176 -0.07093 -0.07745 66 3S 0.00000 0.28312 0.28312 -0.28312 -0.97711 67 3PX 0.00000 0.02956 0.02956 0.24733 0.37590 68 3PY 0.00000 0.24733 -0.02956 0.02956 -0.37590 69 3PZ 0.00000 -0.02956 0.24733 0.02956 -0.37590 70 4XX 0.00000 0.02137 0.02137 0.11287 -0.01858 71 4YY 0.00000 -0.11287 0.02137 -0.02137 -0.01858 72 4ZZ 0.00000 0.02137 -0.11287 -0.02137 -0.01858 73 4XY 0.00000 0.18686 -0.22287 -0.18686 0.27732 74 4XZ 0.00000 -0.22287 0.18686 -0.18686 0.27732 75 4YZ 0.00000 -0.18686 -0.18686 -0.22287 -0.27732 76 10 H 1S 0.00000 0.08560 0.08560 0.29838 -0.04240 77 2S 0.00000 0.01637 0.01637 -0.03112 0.09731 78 3PX 0.00000 -0.08941 -0.08941 -0.22246 -0.05745 79 3PY -0.20555 -0.07154 0.04264 -0.03659 0.08700 80 3PZ 0.20555 0.04264 -0.07154 -0.03659 0.08700 81 11 H 1S 0.00000 -0.29838 0.08560 -0.08560 -0.04240 82 2S 0.00000 0.03112 0.01637 -0.01637 0.09731 83 3PX -0.20555 -0.03659 -0.04264 -0.07154 -0.08700 84 3PY 0.00000 -0.22246 0.08941 -0.08941 0.05745 85 3PZ -0.20555 0.03659 -0.07154 -0.04264 0.08700 86 12 H 1S 0.00000 0.08560 -0.29838 -0.08560 -0.04240 87 2S 0.00000 0.01637 0.03112 -0.01637 0.09731 88 3PX 0.20555 -0.04264 -0.03659 -0.07154 -0.08700 89 3PY 0.20555 -0.07154 0.03659 -0.04264 0.08700 90 3PZ 0.00000 0.08941 -0.22246 -0.08941 0.05745 91 13 C 1S 0.00000 0.01500 -0.01500 -0.01500 0.01773 92 2S 0.00000 -0.01670 0.01670 0.01670 0.04382 93 2PX 0.00000 -0.07093 0.07093 -0.05176 -0.07745 94 2PY 0.00000 -0.05176 -0.07093 -0.07093 0.07745 95 2PZ 0.00000 -0.07093 -0.05176 0.07093 -0.07745 96 3S 0.00000 -0.28312 0.28312 0.28312 -0.97711 97 3PX 0.00000 0.02956 -0.02956 0.24733 -0.37590 98 3PY 0.00000 0.24733 0.02956 0.02956 0.37590 99 3PZ 0.00000 0.02956 0.24733 -0.02956 -0.37590 100 4XX 0.00000 -0.02137 0.02137 -0.11287 -0.01858 101 4YY 0.00000 0.11287 0.02137 0.02137 -0.01858 102 4ZZ 0.00000 -0.02137 -0.11287 0.02137 -0.01858 103 4XY 0.00000 -0.18686 -0.22287 0.18686 0.27732 104 4XZ 0.00000 -0.22287 -0.18686 -0.18686 -0.27732 105 4YZ 0.00000 -0.18686 0.18686 -0.22287 0.27732 106 14 H 1S 0.00000 -0.08560 -0.29838 0.08560 -0.04240 107 2S 0.00000 -0.01637 0.03112 0.01637 0.09731 108 3PX -0.20555 -0.04264 0.03659 -0.07154 0.08700 109 3PY -0.20555 -0.07154 -0.03659 -0.04264 -0.08700 110 3PZ 0.00000 -0.08941 -0.22246 0.08941 0.05745 111 15 H 1S 0.00000 -0.08560 0.08560 -0.29838 -0.04240 112 2S 0.00000 -0.01637 0.01637 0.03112 0.09731 113 3PX 0.00000 -0.08941 0.08941 -0.22246 0.05745 114 3PY 0.20555 -0.07154 -0.04264 -0.03659 -0.08700 115 3PZ 0.20555 -0.04264 -0.07154 0.03659 0.08700 116 16 H 1S 0.00000 0.29838 0.08560 0.08560 -0.04240 117 2S 0.00000 -0.03112 0.01637 0.01637 0.09731 118 3PX 0.20555 -0.03659 0.04264 -0.07154 0.08700 119 3PY 0.00000 -0.22246 -0.08941 -0.08941 -0.05745 120 3PZ -0.20555 -0.03659 -0.07154 0.04264 0.08700 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 -0.20269 122 2S 0.00000 0.00000 0.00000 0.00000 -0.43701 123 2PX 0.00000 0.00000 0.00000 -0.16970 0.00000 124 2PY 0.00000 -0.16970 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.16970 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 4.27913 127 3PX 0.00000 0.00000 0.00000 0.51139 0.00000 128 3PY 0.00000 0.51139 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.51139 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.23402 131 4YY 0.00000 0.00000 0.00000 0.00000 -0.23402 132 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.23402 133 4XY 0.00000 0.00000 0.01249 0.00000 0.00000 134 4XZ 0.00000 0.01249 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.01249 0.00000 91 92 93 94 95 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 1.91315 1.91315 1.91315 1.92355 1.92355 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.08107 0.00000 -0.08107 -0.00772 0.08388 4 2PY 0.00000 -0.08107 0.08107 0.07650 -0.03526 5 2PZ 0.08107 0.08107 0.00000 -0.06878 -0.04862 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.41576 0.00000 0.41576 0.02232 -0.24265 8 3PY 0.00000 0.41576 -0.41576 -0.22130 0.10199 9 3PZ -0.41576 -0.41576 0.00000 0.19898 0.14066 10 4XX -0.06989 0.00000 -0.06989 -0.00594 0.06456 11 4YY 0.00000 -0.06989 0.06989 0.05888 -0.02714 12 4ZZ 0.06989 0.06989 0.00000 -0.05294 -0.03742 13 4XY 0.21441 0.21441 0.00000 -0.17543 -0.12401 14 4XZ 0.00000 -0.21441 0.21441 0.19511 -0.08992 15 4YZ -0.21441 0.00000 -0.21441 -0.01968 0.21393 16 2 H 1S -0.29295 -0.29295 0.00000 0.18154 0.12833 17 2S -0.03581 -0.03581 0.00000 0.00475 0.00336 18 3PX -0.18180 0.08640 0.01722 -0.06335 0.10000 19 3PY 0.08640 -0.18180 -0.01722 0.07314 -0.09308 20 3PZ 0.12252 0.12252 0.00000 -0.21595 -0.15265 21 3 H 1S 0.29295 0.00000 0.29295 0.02036 -0.22138 22 2S 0.03581 0.00000 0.03581 0.00053 -0.00579 23 3PX -0.12252 0.00000 -0.12252 -0.02423 0.26334 24 3PY -0.08640 0.01722 0.18180 0.11828 0.00486 25 3PZ 0.18180 -0.01722 -0.08640 -0.11718 -0.01680 26 4 H 1S 0.00000 0.29295 -0.29295 -0.20190 0.09305 27 2S 0.00000 0.03581 -0.03581 -0.00528 0.00243 28 3PX 0.01722 -0.08640 -0.18180 0.04404 0.10988 29 3PY 0.00000 -0.12252 0.12252 0.24017 -0.11069 30 3PZ -0.01722 0.18180 0.08640 -0.05493 -0.10486 31 5 C 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 -0.08107 0.00000 0.08107 0.00772 -0.08388 34 2PY 0.00000 -0.08107 -0.08107 -0.07650 0.03526 35 2PZ -0.08107 -0.08107 0.00000 -0.06878 -0.04862 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.41576 0.00000 -0.41576 -0.02232 0.24265 38 3PY 0.00000 0.41576 0.41576 0.22130 -0.10199 39 3PZ 0.41576 0.41576 0.00000 0.19898 0.14066 40 4XX 0.06989 0.00000 -0.06989 -0.00594 0.06456 41 4YY 0.00000 0.06989 0.06989 0.05888 -0.02714 42 4ZZ -0.06989 -0.06989 0.00000 -0.05294 -0.03742 43 4XY -0.21441 -0.21441 0.00000 -0.17543 -0.12401 44 4XZ 0.00000 -0.21441 -0.21441 -0.19511 0.08992 45 4YZ -0.21441 0.00000 0.21441 0.01968 -0.21393 46 6 H 1S 0.00000 -0.29295 -0.29295 -0.20190 0.09305 47 2S 0.00000 -0.03581 -0.03581 -0.00528 0.00243 48 3PX 0.01722 -0.08640 0.18180 -0.04404 -0.10988 49 3PY 0.00000 -0.12252 -0.12252 -0.24017 0.11069 50 3PZ 0.01722 -0.18180 0.08640 -0.05493 -0.10486 51 7 H 1S 0.29295 0.29295 0.00000 0.18154 0.12833 52 2S 0.03581 0.03581 0.00000 0.00475 0.00336 53 3PX -0.18180 0.08640 -0.01722 0.06335 -0.10000 54 3PY 0.08640 -0.18180 0.01722 -0.07314 0.09308 55 3PZ -0.12252 -0.12252 0.00000 -0.21595 -0.15265 56 8 H 1S -0.29295 0.00000 0.29295 0.02036 -0.22138 57 2S -0.03581 0.00000 0.03581 0.00053 -0.00579 58 3PX -0.12252 0.00000 0.12252 0.02423 -0.26334 59 3PY -0.08640 0.01722 -0.18180 -0.11828 -0.00486 60 3PZ -0.18180 0.01722 -0.08640 -0.11718 -0.01680 61 9 C 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 0.08107 0.00000 0.08107 -0.00772 0.08388 64 2PY 0.00000 0.08107 0.08107 -0.07650 0.03526 65 2PZ 0.08107 -0.08107 0.00000 0.06878 0.04862 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX -0.41576 0.00000 -0.41576 0.02232 -0.24265 68 3PY 0.00000 -0.41576 -0.41576 0.22130 -0.10199 69 3PZ -0.41576 0.41576 0.00000 -0.19898 -0.14066 70 4XX 0.06989 0.00000 0.06989 -0.00594 0.06456 71 4YY 0.00000 -0.06989 -0.06989 0.05888 -0.02714 72 4ZZ -0.06989 0.06989 0.00000 -0.05294 -0.03742 73 4XY 0.21441 -0.21441 0.00000 0.17543 0.12401 74 4XZ 0.00000 0.21441 0.21441 -0.19511 0.08992 75 4YZ 0.21441 0.00000 0.21441 -0.01968 0.21393 76 10 H 1S -0.29295 0.00000 -0.29295 0.02036 -0.22138 77 2S -0.03581 0.00000 -0.03581 0.00053 -0.00579 78 3PX 0.12252 0.00000 0.12252 -0.02423 0.26334 79 3PY -0.08640 -0.01722 0.18180 -0.11828 -0.00486 80 3PZ 0.18180 0.01722 -0.08640 0.11718 0.01680 81 11 H 1S 0.00000 0.29295 0.29295 -0.20190 0.09305 82 2S 0.00000 0.03581 0.03581 -0.00528 0.00243 83 3PX -0.01722 -0.08640 0.18180 0.04404 0.10988 84 3PY 0.00000 0.12252 0.12252 -0.24017 0.11069 85 3PZ -0.01722 -0.18180 0.08640 0.05493 0.10486 86 12 H 1S 0.29295 -0.29295 0.00000 0.18154 0.12833 87 2S 0.03581 -0.03581 0.00000 0.00475 0.00336 88 3PX 0.18180 0.08640 -0.01722 -0.06335 0.10000 89 3PY 0.08640 0.18180 -0.01722 -0.07314 0.09308 90 3PZ 0.12252 -0.12252 0.00000 0.21595 0.15265 91 13 C 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 0.08107 0.00000 -0.08107 0.00772 -0.08388 94 2PY 0.00000 0.08107 -0.08107 0.07650 -0.03526 95 2PZ -0.08107 0.08107 0.00000 0.06878 0.04862 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -0.41576 0.00000 0.41576 -0.02232 0.24265 98 3PY 0.00000 -0.41576 0.41576 -0.22130 0.10199 99 3PZ 0.41576 -0.41576 0.00000 -0.19898 -0.14066 100 4XX -0.06989 0.00000 0.06989 -0.00594 0.06456 101 4YY 0.00000 0.06989 -0.06989 0.05888 -0.02714 102 4ZZ 0.06989 -0.06989 0.00000 -0.05294 -0.03742 103 4XY -0.21441 0.21441 0.00000 0.17543 0.12401 104 4XZ 0.00000 0.21441 -0.21441 0.19511 -0.08992 105 4YZ 0.21441 0.00000 -0.21441 0.01968 -0.21393 106 14 H 1S -0.29295 0.29295 0.00000 0.18154 0.12833 107 2S -0.03581 0.03581 0.00000 0.00475 0.00336 108 3PX 0.18180 0.08640 0.01722 0.06335 -0.10000 109 3PY 0.08640 0.18180 0.01722 0.07314 -0.09308 110 3PZ -0.12252 0.12252 0.00000 0.21595 0.15265 111 15 H 1S 0.29295 0.00000 -0.29295 0.02036 -0.22138 112 2S 0.03581 0.00000 -0.03581 0.00053 -0.00579 113 3PX 0.12252 0.00000 -0.12252 0.02423 -0.26334 114 3PY -0.08640 -0.01722 -0.18180 0.11828 0.00486 115 3PZ -0.18180 -0.01722 -0.08640 0.11718 0.01680 116 16 H 1S 0.00000 -0.29295 0.29295 -0.20190 0.09305 117 2S 0.00000 -0.03581 0.03581 -0.00528 0.00243 118 3PX -0.01722 -0.08640 -0.18180 -0.04404 -0.10988 119 3PY 0.00000 0.12252 -0.12252 0.24017 -0.11069 120 3PZ 0.01722 0.18180 0.08640 0.05493 0.10486 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00802 -0.08716 131 4YY 0.00000 0.00000 0.00000 -0.07950 0.03664 132 4ZZ 0.00000 0.00000 0.00000 0.07148 0.05053 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 2.10500 2.10500 2.10500 2.21822 2.21822 1 1 C 1S 0.02155 0.02155 0.02155 0.00000 0.00000 2 2S -0.15408 -0.15408 -0.15408 0.00000 0.00000 3 2PX 0.04280 0.12191 0.12191 -0.02475 0.00000 4 2PY 0.12191 0.04280 0.12191 0.02475 -0.02475 5 2PZ 0.12191 0.12191 0.04280 0.00000 0.02475 6 3S -0.46441 -0.46441 -0.46441 0.00000 0.00000 7 3PX 0.04485 0.38655 0.38655 0.36640 0.00000 8 3PY 0.38655 0.04485 0.38655 -0.36640 0.36640 9 3PZ 0.38655 0.38655 0.04485 0.00000 -0.36640 10 4XX 0.24774 -0.11204 -0.11204 -0.20749 0.00000 11 4YY -0.11204 0.24774 -0.11204 0.20749 -0.20749 12 4ZZ -0.11204 -0.11204 0.24774 0.00000 0.20749 13 4XY -0.06256 -0.06256 -0.21915 0.00000 -0.14449 14 4XZ -0.06256 -0.21915 -0.06256 -0.14449 0.14449 15 4YZ -0.21915 -0.06256 -0.06256 0.14449 0.00000 16 2 H 1S -0.01158 -0.01158 -0.01192 0.00000 0.03244 17 2S 0.04345 0.04345 -0.16267 0.00000 -0.31585 18 3PX -0.06530 -0.22432 0.05825 -0.11904 0.20771 19 3PY -0.22432 -0.06530 0.05825 0.11904 0.09614 20 3PZ -0.16425 -0.16425 0.07208 0.00000 0.22240 21 3 H 1S -0.01192 -0.01158 -0.01158 -0.03244 0.00000 22 2S -0.16267 0.04345 0.04345 0.31585 0.00000 23 3PX 0.07208 -0.16425 -0.16425 -0.22240 0.00000 24 3PY 0.05825 -0.06530 -0.22432 -0.09614 -0.11904 25 3PZ 0.05825 -0.22432 -0.06530 -0.20771 0.11904 26 4 H 1S -0.01158 -0.01192 -0.01158 0.03244 -0.03244 27 2S 0.04345 -0.16267 0.04345 -0.31585 0.31585 28 3PX -0.06530 0.05825 -0.22432 0.09614 -0.20771 29 3PY -0.16425 0.07208 -0.16425 0.22240 -0.22240 30 3PZ -0.22432 0.05825 -0.06530 0.20771 -0.09614 31 5 C 1S -0.02155 -0.02155 0.02155 0.00000 0.00000 32 2S 0.15408 0.15408 -0.15408 0.00000 0.00000 33 2PX 0.04280 0.12191 -0.12191 0.02475 0.00000 34 2PY 0.12191 0.04280 -0.12191 -0.02475 -0.02475 35 2PZ -0.12191 -0.12191 0.04280 0.00000 -0.02475 36 3S 0.46441 0.46441 -0.46441 0.00000 0.00000 37 3PX 0.04485 0.38655 -0.38655 -0.36640 0.00000 38 3PY 0.38655 0.04485 -0.38655 0.36640 0.36640 39 3PZ -0.38655 -0.38655 0.04485 0.00000 0.36640 40 4XX -0.24774 0.11204 -0.11204 -0.20749 0.00000 41 4YY 0.11204 -0.24774 -0.11204 0.20749 0.20749 42 4ZZ 0.11204 0.11204 0.24774 0.00000 -0.20749 43 4XY 0.06256 0.06256 -0.21915 0.00000 0.14449 44 4XZ -0.06256 -0.21915 0.06256 0.14449 0.14449 45 4YZ -0.21915 -0.06256 0.06256 -0.14449 0.00000 46 6 H 1S 0.01158 0.01192 -0.01158 0.03244 0.03244 47 2S -0.04345 0.16267 0.04345 -0.31585 -0.31585 48 3PX -0.06530 0.05825 0.22432 -0.09614 -0.20771 49 3PY -0.16425 0.07208 0.16425 -0.22240 -0.22240 50 3PZ 0.22432 -0.05825 -0.06530 0.20771 0.09614 51 7 H 1S 0.01158 0.01158 -0.01192 0.00000 -0.03244 52 2S -0.04345 -0.04345 -0.16267 0.00000 0.31585 53 3PX -0.06530 -0.22432 -0.05825 0.11904 0.20771 54 3PY -0.22432 -0.06530 -0.05825 -0.11904 0.09614 55 3PZ 0.16425 0.16425 0.07208 0.00000 -0.22240 56 8 H 1S 0.01192 0.01158 -0.01158 -0.03244 0.00000 57 2S 0.16267 -0.04345 0.04345 0.31585 0.00000 58 3PX 0.07208 -0.16425 0.16425 0.22240 0.00000 59 3PY 0.05825 -0.06530 0.22432 0.09614 -0.11904 60 3PZ -0.05825 0.22432 -0.06530 -0.20771 -0.11904 61 9 C 1S 0.02155 -0.02155 -0.02155 0.00000 0.00000 62 2S -0.15408 0.15408 0.15408 0.00000 0.00000 63 2PX 0.04280 -0.12191 -0.12191 0.02475 0.00000 64 2PY -0.12191 0.04280 0.12191 0.02475 0.02475 65 2PZ -0.12191 0.12191 0.04280 0.00000 -0.02475 66 3S -0.46441 0.46441 0.46441 0.00000 0.00000 67 3PX 0.04485 -0.38655 -0.38655 -0.36640 0.00000 68 3PY -0.38655 0.04485 0.38655 -0.36640 -0.36640 69 3PZ -0.38655 0.38655 0.04485 0.00000 0.36640 70 4XX 0.24774 0.11204 0.11204 0.20749 0.00000 71 4YY -0.11204 -0.24774 0.11204 -0.20749 -0.20749 72 4ZZ -0.11204 0.11204 -0.24774 0.00000 0.20749 73 4XY 0.06256 -0.06256 -0.21915 0.00000 0.14449 74 4XZ 0.06256 -0.21915 -0.06256 -0.14449 -0.14449 75 4YZ -0.21915 0.06256 0.06256 -0.14449 0.00000 76 10 H 1S -0.01192 0.01158 0.01158 0.03244 0.00000 77 2S -0.16267 -0.04345 -0.04345 -0.31585 0.00000 78 3PX 0.07208 0.16425 0.16425 0.22240 0.00000 79 3PY -0.05825 -0.06530 -0.22432 -0.09614 0.11904 80 3PZ -0.05825 -0.22432 -0.06530 -0.20771 -0.11904 81 11 H 1S -0.01158 0.01192 0.01158 -0.03244 -0.03244 82 2S 0.04345 0.16267 -0.04345 0.31585 0.31585 83 3PX -0.06530 -0.05825 0.22432 -0.09614 -0.20771 84 3PY 0.16425 0.07208 -0.16425 0.22240 0.22240 85 3PZ 0.22432 0.05825 -0.06530 0.20771 0.09614 86 12 H 1S -0.01158 0.01158 0.01192 0.00000 0.03244 87 2S 0.04345 -0.04345 0.16267 0.00000 -0.31585 88 3PX -0.06530 0.22432 -0.05825 0.11904 0.20771 89 3PY 0.22432 -0.06530 0.05825 0.11904 -0.09614 90 3PZ 0.16425 -0.16425 0.07208 0.00000 -0.22240 91 13 C 1S -0.02155 0.02155 -0.02155 0.00000 0.00000 92 2S 0.15408 -0.15408 0.15408 0.00000 0.00000 93 2PX 0.04280 -0.12191 0.12191 -0.02475 0.00000 94 2PY -0.12191 0.04280 -0.12191 -0.02475 0.02475 95 2PZ 0.12191 -0.12191 0.04280 0.00000 0.02475 96 3S 0.46441 -0.46441 0.46441 0.00000 0.00000 97 3PX 0.04485 -0.38655 0.38655 0.36640 0.00000 98 3PY -0.38655 0.04485 -0.38655 0.36640 -0.36640 99 3PZ 0.38655 -0.38655 0.04485 0.00000 -0.36640 100 4XX -0.24774 -0.11204 0.11204 0.20749 0.00000 101 4YY 0.11204 0.24774 0.11204 -0.20749 0.20749 102 4ZZ 0.11204 -0.11204 -0.24774 0.00000 -0.20749 103 4XY -0.06256 0.06256 -0.21915 0.00000 -0.14449 104 4XZ 0.06256 -0.21915 0.06256 0.14449 -0.14449 105 4YZ -0.21915 0.06256 -0.06256 0.14449 0.00000 106 14 H 1S 0.01158 -0.01158 0.01192 0.00000 -0.03244 107 2S -0.04345 0.04345 0.16267 0.00000 0.31585 108 3PX -0.06530 0.22432 0.05825 -0.11904 0.20771 109 3PY 0.22432 -0.06530 -0.05825 -0.11904 -0.09614 110 3PZ -0.16425 0.16425 0.07208 0.00000 0.22240 111 15 H 1S 0.01192 -0.01158 0.01158 0.03244 0.00000 112 2S 0.16267 0.04345 -0.04345 -0.31585 0.00000 113 3PX 0.07208 0.16425 -0.16425 -0.22240 0.00000 114 3PY -0.05825 -0.06530 0.22432 0.09614 0.11904 115 3PZ 0.05825 0.22432 -0.06530 -0.20771 0.11904 116 16 H 1S 0.01158 -0.01192 0.01158 -0.03244 0.03244 117 2S -0.04345 -0.16267 -0.04345 0.31585 -0.31585 118 3PX -0.06530 -0.05825 -0.22432 0.09614 -0.20771 119 3PY 0.16425 0.07208 0.16425 -0.22240 0.22240 120 3PZ -0.22432 -0.05825 -0.06530 0.20771 -0.09614 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.03719 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.03719 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.03719 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 1.48573 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 1.48573 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 1.48573 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.45545 0.00000 0.00000 134 4XZ 0.00000 0.45545 0.00000 0.00000 0.00000 135 4YZ 0.45545 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 (T1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 2.21822 2.40721 2.40721 2.44138 2.44138 1 1 C 1S 0.00000 0.00000 0.00000 -0.03643 -0.03643 2 2S 0.00000 0.00000 0.00000 -0.36441 -0.36441 3 2PX -0.02475 0.06883 0.07667 -0.04682 -0.04682 4 2PY 0.00000 -0.10082 0.02127 -0.01292 -0.04682 5 2PZ 0.02475 0.03199 -0.09795 -0.04682 -0.01292 6 3S 0.00000 0.00000 0.00000 1.11393 1.11393 7 3PX 0.36640 0.15007 0.16716 -0.18066 -0.18066 8 3PY 0.00000 -0.21980 0.04638 -0.78752 -0.18066 9 3PZ -0.36640 0.06973 -0.21354 -0.18066 -0.78752 10 4XX -0.20749 0.00135 0.00151 0.02585 0.02585 11 4YY 0.00000 -0.00198 0.00042 0.07442 0.02585 12 4ZZ 0.20749 0.00063 -0.00192 0.02585 0.07442 13 4XY -0.14449 0.06223 -0.19056 0.11790 -0.10542 14 4XZ 0.00000 -0.19614 0.04139 -0.10542 0.11790 15 4YZ 0.14449 0.13391 0.14917 0.11790 0.11790 16 2 H 1S 0.03244 -0.01429 0.04376 -0.06201 -0.10591 17 2S -0.31585 0.08552 -0.26190 0.10721 -0.30660 18 3PX 0.09614 -0.26294 0.04816 -0.08740 0.17858 19 3PY 0.20771 0.18384 0.19406 0.22216 0.17858 20 3PZ 0.22240 -0.00589 0.01802 0.08939 0.23133 21 3 H 1S -0.03244 -0.03075 -0.03426 -0.06201 -0.06201 22 2S 0.31585 0.18405 0.20502 0.10721 0.10721 23 3PX -0.22240 -0.01267 -0.01411 0.08939 0.08939 24 3PY -0.20771 0.08976 -0.25179 0.22216 -0.08740 25 3PZ -0.09614 -0.25998 0.06219 -0.08740 0.22216 26 4 H 1S 0.00000 0.04505 -0.00951 -0.10591 -0.06201 27 2S 0.00000 -0.26958 0.05689 -0.30660 0.10721 28 3PX -0.11904 0.07613 -0.25624 0.17858 -0.08740 29 3PY 0.00000 0.01855 -0.00391 0.23133 0.08939 30 3PZ 0.11904 0.17318 0.20363 0.17858 0.22216 31 5 C 1S 0.00000 0.00000 0.00000 0.03643 -0.03643 32 2S 0.00000 0.00000 0.00000 0.36441 -0.36441 33 2PX -0.02475 -0.06883 -0.07667 -0.04682 0.04682 34 2PY 0.00000 0.10082 -0.02127 -0.01292 0.04682 35 2PZ -0.02475 0.03199 -0.09795 0.04682 -0.01292 36 3S 0.00000 0.00000 0.00000 -1.11393 1.11393 37 3PX 0.36640 -0.15007 -0.16716 -0.18066 0.18066 38 3PY 0.00000 0.21980 -0.04638 -0.78752 0.18066 39 3PZ 0.36640 0.06973 -0.21354 0.18066 -0.78752 40 4XX 0.20749 0.00135 0.00151 -0.02585 0.02585 41 4YY 0.00000 -0.00198 0.00042 -0.07442 0.02585 42 4ZZ -0.20749 0.00063 -0.00192 -0.02585 0.07442 43 4XY 0.14449 0.06223 -0.19056 -0.11790 -0.10542 44 4XZ 0.00000 0.19614 -0.04139 -0.10542 -0.11790 45 4YZ 0.14449 -0.13391 -0.14917 0.11790 -0.11790 46 6 H 1S 0.00000 0.04505 -0.00951 0.10591 -0.06201 47 2S 0.00000 -0.26958 0.05689 0.30660 0.10721 48 3PX -0.11904 -0.07613 0.25624 0.17858 0.08740 49 3PY 0.00000 -0.01855 0.00391 0.23133 -0.08939 50 3PZ -0.11904 0.17318 0.20363 -0.17858 0.22216 51 7 H 1S -0.03244 -0.01429 0.04376 0.06201 -0.10591 52 2S 0.31585 0.08552 -0.26190 -0.10721 -0.30660 53 3PX 0.09614 0.26294 -0.04816 -0.08740 -0.17858 54 3PY 0.20771 -0.18384 -0.19406 0.22216 -0.17858 55 3PZ -0.22240 -0.00589 0.01802 -0.08939 0.23133 56 8 H 1S 0.03244 -0.03075 -0.03426 0.06201 -0.06201 57 2S -0.31585 0.18405 0.20502 -0.10721 0.10721 58 3PX -0.22240 0.01267 0.01411 0.08939 -0.08939 59 3PY -0.20771 -0.08976 0.25179 0.22216 0.08740 60 3PZ 0.09614 -0.25998 0.06219 0.08740 0.22216 61 9 C 1S 0.00000 0.00000 0.00000 0.03643 0.03643 62 2S 0.00000 0.00000 0.00000 0.36441 0.36441 63 2PX 0.02475 0.06883 0.07667 0.04682 0.04682 64 2PY 0.00000 0.10082 -0.02127 -0.01292 -0.04682 65 2PZ 0.02475 -0.03199 0.09795 -0.04682 -0.01292 66 3S 0.00000 0.00000 0.00000 -1.11393 -1.11393 67 3PX -0.36640 0.15007 0.16716 0.18066 0.18066 68 3PY 0.00000 0.21980 -0.04638 -0.78752 -0.18066 69 3PZ -0.36640 -0.06973 0.21354 -0.18066 -0.78752 70 4XX 0.20749 0.00135 0.00151 -0.02585 -0.02585 71 4YY 0.00000 -0.00198 0.00042 -0.07442 -0.02585 72 4ZZ -0.20749 0.00063 -0.00192 -0.02585 -0.07442 73 4XY -0.14449 -0.06223 0.19056 0.11790 -0.10542 74 4XZ 0.00000 0.19614 -0.04139 -0.10542 0.11790 75 4YZ -0.14449 0.13391 0.14917 -0.11790 -0.11790 76 10 H 1S 0.03244 -0.03075 -0.03426 0.06201 0.06201 77 2S -0.31585 0.18405 0.20502 -0.10721 -0.10721 78 3PX 0.22240 -0.01267 -0.01411 -0.08939 -0.08939 79 3PY -0.20771 -0.08976 0.25179 0.22216 -0.08740 80 3PZ -0.09614 0.25998 -0.06219 -0.08740 0.22216 81 11 H 1S 0.00000 0.04505 -0.00951 0.10591 0.06201 82 2S 0.00000 -0.26958 0.05689 0.30660 -0.10721 83 3PX 0.11904 0.07613 -0.25624 -0.17858 0.08740 84 3PY 0.00000 -0.01855 0.00391 0.23133 0.08939 85 3PZ 0.11904 -0.17318 -0.20363 0.17858 0.22216 86 12 H 1S -0.03244 -0.01429 0.04376 0.06201 0.10591 87 2S 0.31585 0.08552 -0.26190 -0.10721 0.30660 88 3PX -0.09614 -0.26294 0.04816 0.08740 -0.17858 89 3PY 0.20771 -0.18384 -0.19406 0.22216 0.17858 90 3PZ 0.22240 0.00589 -0.01802 0.08939 0.23133 91 13 C 1S 0.00000 0.00000 0.00000 -0.03643 0.03643 92 2S 0.00000 0.00000 0.00000 -0.36441 0.36441 93 2PX 0.02475 -0.06883 -0.07667 0.04682 -0.04682 94 2PY 0.00000 -0.10082 0.02127 -0.01292 0.04682 95 2PZ -0.02475 -0.03199 0.09795 0.04682 -0.01292 96 3S 0.00000 0.00000 0.00000 1.11393 -1.11393 97 3PX -0.36640 -0.15007 -0.16716 0.18066 -0.18066 98 3PY 0.00000 -0.21980 0.04638 -0.78752 0.18066 99 3PZ 0.36640 -0.06973 0.21354 0.18066 -0.78752 100 4XX -0.20749 0.00135 0.00151 0.02585 -0.02585 101 4YY 0.00000 -0.00198 0.00042 0.07442 -0.02585 102 4ZZ 0.20749 0.00063 -0.00192 0.02585 -0.07442 103 4XY 0.14449 -0.06223 0.19056 -0.11790 -0.10542 104 4XZ 0.00000 -0.19614 0.04139 -0.10542 -0.11790 105 4YZ -0.14449 -0.13391 -0.14917 -0.11790 0.11790 106 14 H 1S 0.03244 -0.01429 0.04376 -0.06201 0.10591 107 2S -0.31585 0.08552 -0.26190 0.10721 0.30660 108 3PX -0.09614 0.26294 -0.04816 0.08740 0.17858 109 3PY 0.20771 0.18384 0.19406 0.22216 -0.17858 110 3PZ -0.22240 0.00589 -0.01802 -0.08939 0.23133 111 15 H 1S -0.03244 -0.03075 -0.03426 -0.06201 0.06201 112 2S 0.31585 0.18405 0.20502 0.10721 -0.10721 113 3PX 0.22240 0.01267 0.01411 -0.08939 0.08939 114 3PY -0.20771 0.08976 -0.25179 0.22216 0.08740 115 3PZ 0.09614 0.25998 -0.06219 0.08740 0.22216 116 16 H 1S 0.00000 0.04505 -0.00951 -0.10591 0.06201 117 2S 0.00000 -0.26958 0.05689 -0.30660 -0.10721 118 3PX 0.11904 -0.07613 0.25624 -0.17858 -0.08740 119 3PY 0.00000 0.01855 -0.00391 0.23133 -0.08939 120 3PZ -0.11904 -0.17318 -0.20363 -0.17858 0.22216 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.08553 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08553 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.71736 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.71736 130 4XX 0.00000 -0.36546 -0.40709 0.00000 0.00000 131 4YY 0.00000 0.53528 -0.11295 0.00000 0.00000 132 4ZZ 0.00000 -0.16982 0.52004 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 -0.60816 134 4XZ 0.00000 0.00000 0.00000 -0.60816 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44138 2.47223 2.47832 2.47832 2.47832 1 1 C 1S -0.03643 -0.01236 0.02501 0.02501 0.02501 2 2S -0.36441 0.01411 -0.08703 -0.08703 -0.08703 3 2PX -0.01292 0.01473 0.00599 0.06454 0.06454 4 2PY -0.04682 0.01473 0.06454 0.00599 0.06454 5 2PZ -0.04682 0.01473 0.06454 0.06454 0.00599 6 3S 1.11393 0.13522 -0.52928 -0.52928 -0.52928 7 3PX -0.78752 0.17035 -0.00818 -0.01717 -0.01717 8 3PY -0.18066 0.17035 -0.01717 -0.00818 -0.01717 9 3PZ -0.18066 0.17035 -0.01717 -0.01717 -0.00818 10 4XX 0.07442 -0.01469 0.18736 -0.08169 -0.08169 11 4YY 0.02585 -0.01469 -0.08169 0.18736 -0.08169 12 4ZZ 0.02585 -0.01469 -0.08169 -0.08169 0.18736 13 4XY 0.11790 0.16344 -0.23943 -0.23943 -0.13842 14 4XZ 0.11790 0.16344 -0.23943 -0.13842 -0.23943 15 4YZ -0.10542 0.16344 -0.13842 -0.23943 -0.23943 16 2 H 1S -0.06201 0.02088 0.01538 0.01538 -0.03163 17 2S 0.10721 -0.08892 0.09126 0.09126 0.14881 18 3PX 0.22216 -0.11394 -0.06847 0.15121 0.09132 19 3PY -0.08740 -0.11394 0.15121 -0.06847 0.09132 20 3PZ 0.08939 -0.26789 0.22009 0.22009 0.20709 21 3 H 1S -0.10591 0.02088 -0.03163 0.01538 0.01538 22 2S -0.30660 -0.08892 0.14881 0.09126 0.09126 23 3PX 0.23133 -0.26789 0.20709 0.22009 0.22009 24 3PY 0.17858 -0.11394 0.09132 -0.06847 0.15121 25 3PZ 0.17858 -0.11394 0.09132 0.15121 -0.06847 26 4 H 1S -0.06201 0.02088 0.01538 -0.03163 0.01538 27 2S 0.10721 -0.08892 0.09126 0.14881 0.09126 28 3PX 0.22216 -0.11394 -0.06847 0.09132 0.15121 29 3PY 0.08939 -0.26789 0.22009 0.20709 0.22009 30 3PZ -0.08740 -0.11394 0.15121 0.09132 -0.06847 31 5 C 1S 0.03643 -0.01236 -0.02501 -0.02501 0.02501 32 2S 0.36441 0.01411 0.08703 0.08703 -0.08703 33 2PX -0.01292 -0.01473 0.00599 0.06454 -0.06454 34 2PY -0.04682 -0.01473 0.06454 0.00599 -0.06454 35 2PZ 0.04682 0.01473 -0.06454 -0.06454 0.00599 36 3S -1.11393 0.13522 0.52928 0.52928 -0.52928 37 3PX -0.78752 -0.17035 -0.00818 -0.01717 0.01717 38 3PY -0.18066 -0.17035 -0.01717 -0.00818 0.01717 39 3PZ 0.18066 0.17035 0.01717 0.01717 -0.00818 40 4XX -0.07442 -0.01469 -0.18736 0.08169 -0.08169 41 4YY -0.02585 -0.01469 0.08169 -0.18736 -0.08169 42 4ZZ -0.02585 -0.01469 0.08169 0.08169 0.18736 43 4XY -0.11790 0.16344 0.23943 0.23943 -0.13842 44 4XZ 0.11790 -0.16344 -0.23943 -0.13842 0.23943 45 4YZ -0.10542 -0.16344 -0.13842 -0.23943 0.23943 46 6 H 1S 0.06201 0.02088 -0.01538 0.03163 0.01538 47 2S -0.10721 -0.08892 -0.09126 -0.14881 0.09126 48 3PX 0.22216 0.11394 -0.06847 0.09132 -0.15121 49 3PY 0.08939 0.26789 0.22009 0.20709 -0.22009 50 3PZ 0.08740 -0.11394 -0.15121 -0.09132 -0.06847 51 7 H 1S 0.06201 0.02088 -0.01538 -0.01538 -0.03163 52 2S -0.10721 -0.08892 -0.09126 -0.09126 0.14881 53 3PX 0.22216 0.11394 -0.06847 0.15121 -0.09132 54 3PY -0.08740 0.11394 0.15121 -0.06847 -0.09132 55 3PZ -0.08939 -0.26789 -0.22009 -0.22009 0.20709 56 8 H 1S 0.10591 0.02088 0.03163 -0.01538 0.01538 57 2S 0.30660 -0.08892 -0.14881 -0.09126 0.09126 58 3PX 0.23133 0.26789 0.20709 0.22009 -0.22009 59 3PY 0.17858 0.11394 0.09132 -0.06847 -0.15121 60 3PZ -0.17858 -0.11394 -0.09132 -0.15121 -0.06847 61 9 C 1S -0.03643 -0.01236 0.02501 -0.02501 -0.02501 62 2S -0.36441 0.01411 -0.08703 0.08703 0.08703 63 2PX -0.01292 0.01473 0.00599 -0.06454 -0.06454 64 2PY 0.04682 -0.01473 -0.06454 0.00599 0.06454 65 2PZ 0.04682 -0.01473 -0.06454 0.06454 0.00599 66 3S 1.11393 0.13522 -0.52928 0.52928 0.52928 67 3PX -0.78752 0.17035 -0.00818 0.01717 0.01717 68 3PY 0.18066 -0.17035 0.01717 -0.00818 -0.01717 69 3PZ 0.18066 -0.17035 0.01717 -0.01717 -0.00818 70 4XX 0.07442 -0.01469 0.18736 0.08169 0.08169 71 4YY 0.02585 -0.01469 -0.08169 -0.18736 0.08169 72 4ZZ 0.02585 -0.01469 -0.08169 0.08169 -0.18736 73 4XY -0.11790 -0.16344 0.23943 -0.23943 -0.13842 74 4XZ -0.11790 -0.16344 0.23943 -0.13842 -0.23943 75 4YZ -0.10542 0.16344 -0.13842 0.23943 0.23943 76 10 H 1S -0.10591 0.02088 -0.03163 -0.01538 -0.01538 77 2S -0.30660 -0.08892 0.14881 -0.09126 -0.09126 78 3PX 0.23133 -0.26789 0.20709 -0.22009 -0.22009 79 3PY -0.17858 0.11394 -0.09132 -0.06847 0.15121 80 3PZ -0.17858 0.11394 -0.09132 0.15121 -0.06847 81 11 H 1S -0.06201 0.02088 0.01538 0.03163 -0.01538 82 2S 0.10721 -0.08892 0.09126 -0.14881 -0.09126 83 3PX 0.22216 -0.11394 -0.06847 -0.09132 -0.15121 84 3PY -0.08939 0.26789 -0.22009 0.20709 0.22009 85 3PZ 0.08740 0.11394 -0.15121 0.09132 -0.06847 86 12 H 1S -0.06201 0.02088 0.01538 -0.01538 0.03163 87 2S 0.10721 -0.08892 0.09126 -0.09126 -0.14881 88 3PX 0.22216 -0.11394 -0.06847 -0.15121 -0.09132 89 3PY 0.08740 0.11394 -0.15121 -0.06847 0.09132 90 3PZ -0.08939 0.26789 -0.22009 0.22009 0.20709 91 13 C 1S 0.03643 -0.01236 -0.02501 0.02501 -0.02501 92 2S 0.36441 0.01411 0.08703 -0.08703 0.08703 93 2PX -0.01292 -0.01473 0.00599 -0.06454 0.06454 94 2PY 0.04682 0.01473 -0.06454 0.00599 -0.06454 95 2PZ -0.04682 -0.01473 0.06454 -0.06454 0.00599 96 3S -1.11393 0.13522 0.52928 -0.52928 0.52928 97 3PX -0.78752 -0.17035 -0.00818 0.01717 -0.01717 98 3PY 0.18066 0.17035 0.01717 -0.00818 0.01717 99 3PZ -0.18066 -0.17035 -0.01717 0.01717 -0.00818 100 4XX -0.07442 -0.01469 -0.18736 -0.08169 0.08169 101 4YY -0.02585 -0.01469 0.08169 0.18736 0.08169 102 4ZZ -0.02585 -0.01469 0.08169 -0.08169 -0.18736 103 4XY 0.11790 -0.16344 -0.23943 0.23943 -0.13842 104 4XZ -0.11790 0.16344 0.23943 -0.13842 0.23943 105 4YZ -0.10542 -0.16344 -0.13842 0.23943 -0.23943 106 14 H 1S 0.06201 0.02088 -0.01538 0.01538 0.03163 107 2S -0.10721 -0.08892 -0.09126 0.09126 -0.14881 108 3PX 0.22216 0.11394 -0.06847 -0.15121 0.09132 109 3PY 0.08740 -0.11394 -0.15121 -0.06847 -0.09132 110 3PZ 0.08939 0.26789 0.22009 -0.22009 0.20709 111 15 H 1S 0.10591 0.02088 0.03163 0.01538 -0.01538 112 2S 0.30660 -0.08892 -0.14881 0.09126 -0.09126 113 3PX 0.23133 0.26789 0.20709 -0.22009 0.22009 114 3PY -0.17858 -0.11394 -0.09132 -0.06847 -0.15121 115 3PZ 0.17858 0.11394 0.09132 -0.15121 -0.06847 116 16 H 1S 0.06201 0.02088 -0.01538 -0.03163 -0.01538 117 2S -0.10721 -0.08892 -0.09126 0.14881 -0.09126 118 3PX 0.22216 0.11394 -0.06847 -0.09132 0.15121 119 3PY -0.08939 -0.26789 -0.22009 0.20709 -0.22009 120 3PZ -0.08740 0.11394 0.15121 -0.09132 -0.06847 121 17 N 1S 0.00000 -0.01242 0.00000 0.00000 0.00000 122 2S 0.00000 -0.08166 0.00000 0.00000 0.00000 123 2PX -0.08553 0.00000 0.04900 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.04900 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.04900 126 3S 0.00000 0.72383 0.00000 0.00000 0.00000 127 3PX -0.71736 0.00000 0.73264 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.73264 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.73264 130 4XX 0.00000 -0.09010 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.09010 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.09010 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.47047 134 4XZ 0.00000 0.00000 0.00000 0.47047 0.00000 135 4YZ -0.60816 0.00000 0.47047 0.00000 0.00000 111 112 113 114 115 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 2.66405 2.66405 2.66405 2.71258 2.71258 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.01856 -0.01856 0.00000 -0.05757 0.00739 4 2PY 0.01856 0.00000 -0.01856 0.03519 0.04616 5 2PZ 0.00000 0.01856 0.01856 0.02238 -0.05355 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.40056 0.40056 0.00000 -0.00293 0.00038 8 3PY -0.40056 0.00000 0.40056 0.00179 0.00235 9 3PZ 0.00000 -0.40056 -0.40056 0.00114 -0.00273 10 4XX 0.28896 0.28896 0.00000 0.45591 -0.05853 11 4YY -0.28896 0.00000 0.28896 -0.27864 -0.36556 12 4ZZ 0.00000 -0.28896 -0.28896 -0.17726 0.42409 13 4XY 0.00000 -0.09501 -0.09501 -0.00145 0.00347 14 4XZ -0.09501 0.00000 0.09501 -0.00228 -0.00299 15 4YZ 0.09501 0.09501 0.00000 0.00373 -0.00048 16 2 H 1S 0.00000 -0.03604 -0.03604 -0.00206 0.00492 17 2S 0.00000 -0.26856 -0.26856 0.02734 -0.06540 18 3PX -0.29884 -0.19244 0.11134 -0.22512 0.07479 19 3PY 0.29884 0.11134 -0.19244 0.10494 0.21275 20 3PZ 0.00000 -0.11176 -0.11176 -0.06389 0.15285 21 3 H 1S 0.03604 0.03604 0.00000 0.00529 -0.00068 22 2S 0.26856 0.26856 0.00000 -0.07031 0.00903 23 3PX 0.11176 0.11176 0.00000 0.16432 -0.02110 24 3PY 0.19244 -0.11134 -0.29884 0.17733 0.15757 25 3PZ -0.11134 0.19244 0.29884 0.13178 -0.19725 26 4 H 1S -0.03604 0.00000 0.03604 -0.00323 -0.00424 27 2S -0.26856 0.00000 0.26856 0.04297 0.05637 28 3PX -0.19244 -0.29884 -0.11134 -0.23671 -0.01550 29 3PY -0.11176 0.00000 0.11176 -0.10043 -0.13176 30 3PZ 0.11134 0.29884 0.19244 0.04779 -0.23236 31 5 C 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 0.01856 -0.01856 0.00000 0.05757 -0.00739 34 2PY -0.01856 0.00000 -0.01856 -0.03519 -0.04616 35 2PZ 0.00000 -0.01856 -0.01856 0.02238 -0.05355 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX -0.40056 0.40056 0.00000 0.00293 -0.00038 38 3PY 0.40056 0.00000 0.40056 -0.00179 -0.00235 39 3PZ 0.00000 0.40056 0.40056 0.00114 -0.00273 40 4XX 0.28896 -0.28896 0.00000 0.45591 -0.05853 41 4YY -0.28896 0.00000 -0.28896 -0.27864 -0.36556 42 4ZZ 0.00000 0.28896 0.28896 -0.17726 0.42409 43 4XY 0.00000 0.09501 0.09501 -0.00145 0.00347 44 4XZ 0.09501 0.00000 0.09501 0.00228 0.00299 45 4YZ -0.09501 0.09501 0.00000 -0.00373 0.00048 46 6 H 1S -0.03604 0.00000 -0.03604 -0.00323 -0.00424 47 2S -0.26856 0.00000 -0.26856 0.04297 0.05637 48 3PX 0.19244 -0.29884 -0.11134 0.23671 0.01550 49 3PY 0.11176 0.00000 0.11176 0.10043 0.13176 50 3PZ 0.11134 -0.29884 -0.19244 0.04779 -0.23236 51 7 H 1S 0.00000 0.03604 0.03604 -0.00206 0.00492 52 2S 0.00000 0.26856 0.26856 0.02734 -0.06540 53 3PX 0.29884 -0.19244 0.11134 0.22512 -0.07479 54 3PY -0.29884 0.11134 -0.19244 -0.10494 -0.21275 55 3PZ 0.00000 0.11176 0.11176 -0.06389 0.15285 56 8 H 1S 0.03604 -0.03604 0.00000 0.00529 -0.00068 57 2S 0.26856 -0.26856 0.00000 -0.07031 0.00903 58 3PX -0.11176 0.11176 0.00000 -0.16432 0.02110 59 3PY -0.19244 -0.11134 -0.29884 -0.17733 -0.15757 60 3PZ -0.11134 -0.19244 -0.29884 0.13178 -0.19725 61 9 C 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 0.01856 0.01856 0.00000 -0.05757 0.00739 64 2PY 0.01856 0.00000 0.01856 -0.03519 -0.04616 65 2PZ 0.00000 0.01856 -0.01856 -0.02238 0.05355 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX -0.40056 -0.40056 0.00000 -0.00293 0.00038 68 3PY -0.40056 0.00000 -0.40056 -0.00179 -0.00235 69 3PZ 0.00000 -0.40056 0.40056 -0.00114 0.00273 70 4XX -0.28896 -0.28896 0.00000 0.45591 -0.05853 71 4YY 0.28896 0.00000 0.28896 -0.27864 -0.36556 72 4ZZ 0.00000 0.28896 -0.28896 -0.17726 0.42409 73 4XY 0.00000 -0.09501 0.09501 0.00145 -0.00347 74 4XZ -0.09501 0.00000 -0.09501 0.00228 0.00299 75 4YZ -0.09501 -0.09501 0.00000 0.00373 -0.00048 76 10 H 1S -0.03604 -0.03604 0.00000 0.00529 -0.00068 77 2S -0.26856 -0.26856 0.00000 -0.07031 0.00903 78 3PX -0.11176 -0.11176 0.00000 0.16432 -0.02110 79 3PY 0.19244 -0.11134 0.29884 -0.17733 -0.15757 80 3PZ -0.11134 0.19244 -0.29884 -0.13178 0.19725 81 11 H 1S 0.03604 0.00000 0.03604 -0.00323 -0.00424 82 2S 0.26856 0.00000 0.26856 0.04297 0.05637 83 3PX 0.19244 0.29884 -0.11134 -0.23671 -0.01550 84 3PY -0.11176 0.00000 -0.11176 0.10043 0.13176 85 3PZ 0.11134 0.29884 -0.19244 -0.04779 0.23236 86 12 H 1S 0.00000 0.03604 -0.03604 -0.00206 0.00492 87 2S 0.00000 0.26856 -0.26856 0.02734 -0.06540 88 3PX 0.29884 0.19244 0.11134 -0.22512 0.07479 89 3PY 0.29884 0.11134 0.19244 -0.10494 -0.21275 90 3PZ 0.00000 -0.11176 0.11176 0.06389 -0.15285 91 13 C 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 -0.01856 0.01856 0.00000 0.05757 -0.00739 94 2PY -0.01856 0.00000 0.01856 0.03519 0.04616 95 2PZ 0.00000 -0.01856 0.01856 -0.02238 0.05355 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.40056 -0.40056 0.00000 0.00293 -0.00038 98 3PY 0.40056 0.00000 -0.40056 0.00179 0.00235 99 3PZ 0.00000 0.40056 -0.40056 -0.00114 0.00273 100 4XX -0.28896 0.28896 0.00000 0.45591 -0.05853 101 4YY 0.28896 0.00000 -0.28896 -0.27864 -0.36556 102 4ZZ 0.00000 -0.28896 0.28896 -0.17726 0.42409 103 4XY 0.00000 0.09501 -0.09501 0.00145 -0.00347 104 4XZ 0.09501 0.00000 -0.09501 -0.00228 -0.00299 105 4YZ 0.09501 -0.09501 0.00000 -0.00373 0.00048 106 14 H 1S 0.00000 -0.03604 0.03604 -0.00206 0.00492 107 2S 0.00000 -0.26856 0.26856 0.02734 -0.06540 108 3PX -0.29884 0.19244 0.11134 0.22512 -0.07479 109 3PY -0.29884 0.11134 0.19244 0.10494 0.21275 110 3PZ 0.00000 0.11176 -0.11176 0.06389 -0.15285 111 15 H 1S -0.03604 0.03604 0.00000 0.00529 -0.00068 112 2S -0.26856 0.26856 0.00000 -0.07031 0.00903 113 3PX 0.11176 -0.11176 0.00000 -0.16432 0.02110 114 3PY -0.19244 -0.11134 0.29884 0.17733 0.15757 115 3PZ -0.11134 -0.19244 0.29884 -0.13178 0.19725 116 16 H 1S 0.03604 0.00000 -0.03604 -0.00323 -0.00424 117 2S 0.26856 0.00000 -0.26856 0.04297 0.05637 118 3PX -0.19244 0.29884 -0.11134 0.23671 0.01550 119 3PY 0.11176 0.00000 -0.11176 -0.10043 -0.13176 120 3PZ 0.11134 -0.29884 0.19244 -0.04779 0.23236 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.46158 -0.05926 131 4YY 0.00000 0.00000 0.00000 -0.28211 -0.37011 132 4ZZ 0.00000 0.00000 0.00000 -0.17947 0.42937 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 2.75264 2.75264 2.75264 2.95981 3.03761 1 1 C 1S 0.03275 0.03275 0.03275 -0.06185 -0.05673 2 2S -0.21302 -0.21302 -0.21302 0.46597 0.44394 3 2PX 0.00289 0.06602 0.06602 0.11952 0.03549 4 2PY 0.06602 0.00289 0.06602 0.11952 0.18704 5 2PZ 0.06602 0.06602 0.00289 0.11952 0.18704 6 3S -0.40196 -0.40196 -0.40196 0.42214 0.38478 7 3PX -0.12220 0.12582 0.12582 0.05535 0.13522 8 3PY 0.12582 -0.12220 0.12582 0.05535 0.18539 9 3PZ 0.12582 0.12582 -0.12220 0.05535 0.18539 10 4XX -0.33328 0.21328 0.21328 -0.04686 -0.12598 11 4YY 0.21328 -0.33328 0.21328 -0.04686 -0.03521 12 4ZZ 0.21328 0.21328 -0.33328 -0.04686 -0.03521 13 4XY -0.07685 -0.07685 -0.09491 -0.16234 -0.25895 14 4XZ -0.07685 -0.09491 -0.07685 -0.16234 -0.25895 15 4YZ -0.09491 -0.07685 -0.07685 -0.16234 -0.11967 16 2 H 1S 0.03299 0.03299 0.00280 -0.17674 -0.12648 17 2S 0.14684 0.14684 -0.05168 -0.14789 -0.18774 18 3PX 0.15500 -0.19049 -0.09333 0.21819 0.19961 19 3PY -0.19049 0.15500 -0.09333 0.21819 0.14871 20 3PZ 0.18708 0.18708 -0.12646 -0.21597 -0.14965 21 3 H 1S 0.00280 0.03299 0.03299 -0.17674 -0.21864 22 2S -0.05168 0.14684 0.14684 -0.14789 -0.30820 23 3PX -0.12646 0.18708 0.18708 -0.21597 -0.31482 24 3PY -0.09333 0.15500 -0.19049 0.21819 0.26910 25 3PZ -0.09333 -0.19049 0.15500 0.21819 0.26910 26 4 H 1S 0.03299 0.00280 0.03299 -0.17674 -0.12648 27 2S 0.14684 -0.05168 0.14684 -0.14789 -0.18774 28 3PX 0.15500 -0.09333 -0.19049 0.21819 0.19961 29 3PY 0.18708 -0.12646 0.18708 -0.21597 -0.14965 30 3PZ -0.19049 -0.09333 0.15500 0.21819 0.14871 31 5 C 1S -0.03275 -0.03275 0.03275 -0.06185 0.05673 32 2S 0.21302 0.21302 -0.21302 0.46597 -0.44394 33 2PX 0.00289 0.06602 -0.06602 -0.11952 0.03549 34 2PY 0.06602 0.00289 -0.06602 -0.11952 0.18704 35 2PZ -0.06602 -0.06602 0.00289 0.11952 -0.18704 36 3S 0.40196 0.40196 -0.40196 0.42214 -0.38478 37 3PX -0.12220 0.12582 -0.12582 -0.05535 0.13522 38 3PY 0.12582 -0.12220 -0.12582 -0.05535 0.18539 39 3PZ -0.12582 -0.12582 -0.12220 0.05535 -0.18539 40 4XX 0.33328 -0.21328 0.21328 -0.04686 0.12598 41 4YY -0.21328 0.33328 0.21328 -0.04686 0.03521 42 4ZZ -0.21328 -0.21328 -0.33328 -0.04686 0.03521 43 4XY 0.07685 0.07685 -0.09491 -0.16234 0.25895 44 4XZ -0.07685 -0.09491 0.07685 0.16234 -0.25895 45 4YZ -0.09491 -0.07685 0.07685 0.16234 -0.11967 46 6 H 1S -0.03299 -0.00280 0.03299 -0.17674 0.12648 47 2S -0.14684 0.05168 0.14684 -0.14789 0.18774 48 3PX 0.15500 -0.09333 0.19049 -0.21819 0.19961 49 3PY 0.18708 -0.12646 -0.18708 0.21597 -0.14965 50 3PZ 0.19049 0.09333 0.15500 0.21819 -0.14871 51 7 H 1S -0.03299 -0.03299 0.00280 -0.17674 0.12648 52 2S -0.14684 -0.14684 -0.05168 -0.14789 0.18774 53 3PX 0.15500 -0.19049 0.09333 -0.21819 0.19961 54 3PY -0.19049 0.15500 0.09333 -0.21819 0.14871 55 3PZ -0.18708 -0.18708 -0.12646 -0.21597 0.14965 56 8 H 1S -0.00280 -0.03299 0.03299 -0.17674 0.21864 57 2S 0.05168 -0.14684 0.14684 -0.14789 0.30820 58 3PX -0.12646 0.18708 -0.18708 0.21597 -0.31482 59 3PY -0.09333 0.15500 0.19049 -0.21819 0.26910 60 3PZ 0.09333 0.19049 0.15500 0.21819 -0.26910 61 9 C 1S 0.03275 -0.03275 -0.03275 -0.06185 -0.05673 62 2S -0.21302 0.21302 0.21302 0.46597 0.44394 63 2PX 0.00289 -0.06602 -0.06602 0.11952 0.03549 64 2PY -0.06602 0.00289 0.06602 -0.11952 -0.18704 65 2PZ -0.06602 0.06602 0.00289 -0.11952 -0.18704 66 3S -0.40196 0.40196 0.40196 0.42214 0.38478 67 3PX -0.12220 -0.12582 -0.12582 0.05535 0.13522 68 3PY -0.12582 -0.12220 0.12582 -0.05535 -0.18539 69 3PZ -0.12582 0.12582 -0.12220 -0.05535 -0.18539 70 4XX -0.33328 -0.21328 -0.21328 -0.04686 -0.12598 71 4YY 0.21328 0.33328 -0.21328 -0.04686 -0.03521 72 4ZZ 0.21328 -0.21328 0.33328 -0.04686 -0.03521 73 4XY 0.07685 -0.07685 -0.09491 0.16234 0.25895 74 4XZ 0.07685 -0.09491 -0.07685 0.16234 0.25895 75 4YZ -0.09491 0.07685 0.07685 -0.16234 -0.11967 76 10 H 1S 0.00280 -0.03299 -0.03299 -0.17674 -0.21864 77 2S -0.05168 -0.14684 -0.14684 -0.14789 -0.30820 78 3PX -0.12646 -0.18708 -0.18708 -0.21597 -0.31482 79 3PY 0.09333 0.15500 -0.19049 -0.21819 -0.26910 80 3PZ 0.09333 -0.19049 0.15500 -0.21819 -0.26910 81 11 H 1S 0.03299 -0.00280 -0.03299 -0.17674 -0.12648 82 2S 0.14684 0.05168 -0.14684 -0.14789 -0.18774 83 3PX 0.15500 0.09333 0.19049 0.21819 0.19961 84 3PY -0.18708 -0.12646 0.18708 0.21597 0.14965 85 3PZ 0.19049 -0.09333 0.15500 -0.21819 -0.14871 86 12 H 1S 0.03299 -0.03299 -0.00280 -0.17674 -0.12648 87 2S 0.14684 -0.14684 0.05168 -0.14789 -0.18774 88 3PX 0.15500 0.19049 0.09333 0.21819 0.19961 89 3PY 0.19049 0.15500 -0.09333 -0.21819 -0.14871 90 3PZ -0.18708 0.18708 -0.12646 0.21597 0.14965 91 13 C 1S -0.03275 0.03275 -0.03275 -0.06185 0.05673 92 2S 0.21302 -0.21302 0.21302 0.46597 -0.44394 93 2PX 0.00289 -0.06602 0.06602 -0.11952 0.03549 94 2PY -0.06602 0.00289 -0.06602 0.11952 -0.18704 95 2PZ 0.06602 -0.06602 0.00289 -0.11952 0.18704 96 3S 0.40196 -0.40196 0.40196 0.42214 -0.38478 97 3PX -0.12220 -0.12582 0.12582 -0.05535 0.13522 98 3PY -0.12582 -0.12220 -0.12582 0.05535 -0.18539 99 3PZ 0.12582 -0.12582 -0.12220 -0.05535 0.18539 100 4XX 0.33328 0.21328 -0.21328 -0.04686 0.12598 101 4YY -0.21328 -0.33328 -0.21328 -0.04686 0.03521 102 4ZZ -0.21328 0.21328 0.33328 -0.04686 0.03521 103 4XY -0.07685 0.07685 -0.09491 0.16234 -0.25895 104 4XZ 0.07685 -0.09491 0.07685 -0.16234 0.25895 105 4YZ -0.09491 0.07685 -0.07685 0.16234 -0.11967 106 14 H 1S -0.03299 0.03299 -0.00280 -0.17674 0.12648 107 2S -0.14684 0.14684 0.05168 -0.14789 0.18774 108 3PX 0.15500 0.19049 -0.09333 -0.21819 0.19961 109 3PY 0.19049 0.15500 0.09333 0.21819 -0.14871 110 3PZ 0.18708 -0.18708 -0.12646 0.21597 -0.14965 111 15 H 1S -0.00280 0.03299 -0.03299 -0.17674 0.21864 112 2S 0.05168 0.14684 -0.14684 -0.14789 0.30820 113 3PX -0.12646 -0.18708 0.18708 0.21597 -0.31482 114 3PY 0.09333 0.15500 0.19049 0.21819 -0.26910 115 3PZ -0.09333 0.19049 0.15500 -0.21819 0.26910 116 16 H 1S -0.03299 0.00280 -0.03299 -0.17674 0.12648 117 2S -0.14684 -0.05168 -0.14684 -0.14789 0.18774 118 3PX 0.15500 0.09333 -0.19049 -0.21819 0.19961 119 3PY -0.18708 -0.12646 -0.18708 -0.21597 0.14965 120 3PZ -0.19049 0.09333 0.15500 -0.21819 0.14871 121 17 N 1S 0.00000 0.00000 0.00000 -0.03848 0.00000 122 2S 0.00000 0.00000 0.00000 0.19013 0.00000 123 2PX -0.04195 0.00000 0.00000 0.00000 0.12548 124 2PY 0.00000 -0.04195 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.04195 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.07095 0.00000 127 3PX 0.62424 0.00000 0.00000 0.00000 0.35953 128 3PY 0.00000 0.62424 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.62424 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.05015 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.05015 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.05015 0.00000 133 4XY 0.00000 0.00000 0.59986 0.00000 0.00000 134 4XZ 0.00000 0.59986 0.00000 0.00000 0.00000 135 4YZ 0.59986 0.00000 0.00000 0.00000 0.34987 121 122 123 124 125 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 3.03761 3.03761 3.20521 3.20521 3.20521 1 1 C 1S -0.05673 -0.05673 0.00000 0.00000 0.00000 2 2S 0.44394 0.44394 0.00000 0.00000 0.00000 3 2PX 0.18704 0.18704 0.31286 0.31286 0.00000 4 2PY 0.03549 0.18704 -0.31286 0.00000 0.31286 5 2PZ 0.18704 0.03549 0.00000 -0.31286 -0.31286 6 3S 0.38478 0.38478 0.00000 0.00000 0.00000 7 3PX 0.18539 0.18539 0.36035 0.36035 0.00000 8 3PY 0.13522 0.18539 -0.36035 0.00000 0.36035 9 3PZ 0.18539 0.13522 0.00000 -0.36035 -0.36035 10 4XX -0.03521 -0.03521 -0.02446 -0.02446 0.00000 11 4YY -0.12598 -0.03521 0.02446 0.00000 -0.02446 12 4ZZ -0.03521 -0.12598 0.00000 0.02446 0.02446 13 4XY -0.25895 -0.11967 0.00000 0.40204 0.40204 14 4XZ -0.11967 -0.25895 0.40204 0.00000 -0.40204 15 4YZ -0.25895 -0.25895 -0.40204 -0.40204 0.00000 16 2 H 1S -0.12648 -0.21864 0.00000 -0.35489 -0.35489 17 2S -0.18774 -0.30820 0.00000 -0.34220 -0.34220 18 3PX 0.14871 0.26910 -0.01811 0.28615 0.29864 19 3PY 0.19961 0.26910 0.01811 0.29864 0.28615 20 3PZ -0.14965 -0.31482 0.00000 -0.29136 -0.29136 21 3 H 1S -0.12648 -0.12648 0.35489 0.35489 0.00000 22 2S -0.18774 -0.18774 0.34220 0.34220 0.00000 23 3PX -0.14965 -0.14965 0.29136 0.29136 0.00000 24 3PY 0.19961 0.14871 -0.28615 -0.29864 -0.01811 25 3PZ 0.14871 0.19961 -0.29864 -0.28615 0.01811 26 4 H 1S -0.21864 -0.12648 -0.35489 0.00000 0.35489 27 2S -0.30820 -0.18774 -0.34220 0.00000 0.34220 28 3PX 0.26910 0.14871 0.28615 -0.01811 -0.29864 29 3PY -0.31482 -0.14965 -0.29136 0.00000 0.29136 30 3PZ 0.26910 0.19961 0.29864 0.01811 -0.28615 31 5 C 1S 0.05673 -0.05673 0.00000 0.00000 0.00000 32 2S -0.44394 0.44394 0.00000 0.00000 0.00000 33 2PX 0.18704 -0.18704 -0.31286 0.31286 0.00000 34 2PY 0.03549 -0.18704 0.31286 0.00000 0.31286 35 2PZ -0.18704 0.03549 0.00000 0.31286 0.31286 36 3S -0.38478 0.38478 0.00000 0.00000 0.00000 37 3PX 0.18539 -0.18539 -0.36035 0.36035 0.00000 38 3PY 0.13522 -0.18539 0.36035 0.00000 0.36035 39 3PZ -0.18539 0.13522 0.00000 0.36035 0.36035 40 4XX 0.03521 -0.03521 -0.02446 0.02446 0.00000 41 4YY 0.12598 -0.03521 0.02446 0.00000 0.02446 42 4ZZ 0.03521 -0.12598 0.00000 -0.02446 -0.02446 43 4XY 0.25895 -0.11967 0.00000 -0.40204 -0.40204 44 4XZ -0.11967 0.25895 -0.40204 0.00000 -0.40204 45 4YZ -0.25895 0.25895 0.40204 -0.40204 0.00000 46 6 H 1S 0.21864 -0.12648 -0.35489 0.00000 -0.35489 47 2S 0.30820 -0.18774 -0.34220 0.00000 -0.34220 48 3PX 0.26910 -0.14871 -0.28615 -0.01811 -0.29864 49 3PY -0.31482 0.14965 0.29136 0.00000 0.29136 50 3PZ -0.26910 0.19961 0.29864 -0.01811 0.28615 51 7 H 1S 0.12648 -0.21864 0.00000 0.35489 0.35489 52 2S 0.18774 -0.30820 0.00000 0.34220 0.34220 53 3PX 0.14871 -0.26910 0.01811 0.28615 0.29864 54 3PY 0.19961 -0.26910 -0.01811 0.29864 0.28615 55 3PZ 0.14965 -0.31482 0.00000 0.29136 0.29136 56 8 H 1S 0.12648 -0.12648 0.35489 -0.35489 0.00000 57 2S 0.18774 -0.18774 0.34220 -0.34220 0.00000 58 3PX -0.14965 0.14965 -0.29136 0.29136 0.00000 59 3PY 0.19961 -0.14871 0.28615 -0.29864 -0.01811 60 3PZ -0.14871 0.19961 -0.29864 0.28615 -0.01811 61 9 C 1S 0.05673 0.05673 0.00000 0.00000 0.00000 62 2S -0.44394 -0.44394 0.00000 0.00000 0.00000 63 2PX -0.18704 -0.18704 -0.31286 -0.31286 0.00000 64 2PY 0.03549 0.18704 -0.31286 0.00000 -0.31286 65 2PZ 0.18704 0.03549 0.00000 -0.31286 0.31286 66 3S -0.38478 -0.38478 0.00000 0.00000 0.00000 67 3PX -0.18539 -0.18539 -0.36035 -0.36035 0.00000 68 3PY 0.13522 0.18539 -0.36035 0.00000 -0.36035 69 3PZ 0.18539 0.13522 0.00000 -0.36035 0.36035 70 4XX 0.03521 0.03521 0.02446 0.02446 0.00000 71 4YY 0.12598 0.03521 -0.02446 0.00000 -0.02446 72 4ZZ 0.03521 0.12598 0.00000 -0.02446 0.02446 73 4XY -0.25895 -0.11967 0.00000 0.40204 -0.40204 74 4XZ -0.11967 -0.25895 0.40204 0.00000 0.40204 75 4YZ 0.25895 0.25895 0.40204 0.40204 0.00000 76 10 H 1S 0.12648 0.12648 -0.35489 -0.35489 0.00000 77 2S 0.18774 0.18774 -0.34220 -0.34220 0.00000 78 3PX 0.14965 0.14965 -0.29136 -0.29136 0.00000 79 3PY 0.19961 0.14871 -0.28615 -0.29864 0.01811 80 3PZ 0.14871 0.19961 -0.29864 -0.28615 -0.01811 81 11 H 1S 0.21864 0.12648 0.35489 0.00000 0.35489 82 2S 0.30820 0.18774 0.34220 0.00000 0.34220 83 3PX -0.26910 -0.14871 -0.28615 0.01811 -0.29864 84 3PY -0.31482 -0.14965 -0.29136 0.00000 -0.29136 85 3PZ 0.26910 0.19961 0.29864 0.01811 0.28615 86 12 H 1S 0.12648 0.21864 0.00000 0.35489 -0.35489 87 2S 0.18774 0.30820 0.00000 0.34220 -0.34220 88 3PX -0.14871 -0.26910 0.01811 -0.28615 0.29864 89 3PY 0.19961 0.26910 0.01811 0.29864 -0.28615 90 3PZ -0.14965 -0.31482 0.00000 -0.29136 0.29136 91 13 C 1S -0.05673 0.05673 0.00000 0.00000 0.00000 92 2S 0.44394 -0.44394 0.00000 0.00000 0.00000 93 2PX -0.18704 0.18704 0.31286 -0.31286 0.00000 94 2PY 0.03549 -0.18704 0.31286 0.00000 -0.31286 95 2PZ -0.18704 0.03549 0.00000 0.31286 -0.31286 96 3S 0.38478 -0.38478 0.00000 0.00000 0.00000 97 3PX -0.18539 0.18539 0.36035 -0.36035 0.00000 98 3PY 0.13522 -0.18539 0.36035 0.00000 -0.36035 99 3PZ -0.18539 0.13522 0.00000 0.36035 -0.36035 100 4XX -0.03521 0.03521 0.02446 -0.02446 0.00000 101 4YY -0.12598 0.03521 -0.02446 0.00000 0.02446 102 4ZZ -0.03521 0.12598 0.00000 0.02446 -0.02446 103 4XY 0.25895 -0.11967 0.00000 -0.40204 0.40204 104 4XZ -0.11967 0.25895 -0.40204 0.00000 0.40204 105 4YZ 0.25895 -0.25895 -0.40204 0.40204 0.00000 106 14 H 1S -0.12648 0.21864 0.00000 -0.35489 0.35489 107 2S -0.18774 0.30820 0.00000 -0.34220 0.34220 108 3PX -0.14871 0.26910 -0.01811 -0.28615 0.29864 109 3PY 0.19961 -0.26910 -0.01811 0.29864 -0.28615 110 3PZ 0.14965 -0.31482 0.00000 0.29136 -0.29136 111 15 H 1S -0.12648 0.12648 -0.35489 0.35489 0.00000 112 2S -0.18774 0.18774 -0.34220 0.34220 0.00000 113 3PX 0.14965 -0.14965 0.29136 -0.29136 0.00000 114 3PY 0.19961 -0.14871 0.28615 -0.29864 0.01811 115 3PZ -0.14871 0.19961 -0.29864 0.28615 0.01811 116 16 H 1S -0.21864 0.12648 0.35489 0.00000 -0.35489 117 2S -0.30820 0.18774 0.34220 0.00000 -0.34220 118 3PX -0.26910 0.14871 0.28615 0.01811 -0.29864 119 3PY -0.31482 0.14965 0.29136 0.00000 -0.29136 120 3PZ -0.26910 0.19961 0.29864 -0.01811 -0.28615 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.12548 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.12548 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.35953 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.35953 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.34987 0.00000 0.00000 0.00000 134 4XZ 0.34987 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23324 3.23324 3.23324 3.32440 3.32440 1 1 C 1S -0.01842 -0.01842 -0.01842 0.00000 0.00000 2 2S -0.00395 -0.00395 -0.00395 0.00000 0.00000 3 2PX -0.40999 0.10549 0.10549 0.09930 -0.32997 4 2PY 0.10549 -0.40999 0.10549 0.23611 0.25098 5 2PZ 0.10549 0.10549 -0.40999 -0.33541 0.07899 6 3S 0.30677 0.30677 0.30677 0.00000 0.00000 7 3PX -0.33722 0.00258 0.00258 0.07808 -0.25947 8 3PY 0.00258 -0.33722 0.00258 0.18567 0.19736 9 3PZ 0.00258 0.00258 -0.33722 -0.26375 0.06211 10 4XX -0.04297 -0.06851 -0.06851 0.01147 -0.03810 11 4YY -0.06851 -0.04297 -0.06851 0.02726 0.02898 12 4ZZ -0.06851 -0.06851 -0.04297 -0.03873 0.00912 13 4XY -0.14476 -0.14476 0.55097 0.50565 -0.11908 14 4XZ -0.14476 0.55097 -0.14476 -0.35595 -0.37837 15 4YZ 0.55097 -0.14476 -0.14476 -0.14970 0.49745 16 2 H 1S 0.22531 0.22531 -0.36251 -0.38048 0.08960 17 2S 0.14621 0.14621 -0.22204 -0.32680 0.07696 18 3PX -0.22316 -0.20938 0.27539 0.31323 -0.06684 19 3PY -0.20938 -0.22316 0.27539 0.31013 -0.07997 20 3PZ 0.19125 0.19125 -0.26636 -0.33633 0.07921 21 3 H 1S -0.36251 0.22531 0.22531 0.11264 -0.37431 22 2S -0.22204 0.14621 0.14621 0.09675 -0.32150 23 3PX -0.26636 0.19125 0.19125 0.09957 -0.33088 24 3PY 0.27539 -0.22316 -0.20938 -0.09873 0.30468 25 3PZ 0.27539 -0.20938 -0.22316 -0.08582 0.30857 26 4 H 1S 0.22531 -0.36251 0.22531 0.26784 0.28471 27 2S 0.14621 -0.22204 0.14621 0.23005 0.24454 28 3PX -0.22316 0.27539 -0.20938 -0.22432 -0.22860 29 3PY 0.19125 -0.26636 0.19125 0.23676 0.25167 30 3PZ -0.20938 0.27539 -0.22316 -0.21450 -0.23784 31 5 C 1S 0.01842 0.01842 -0.01842 0.00000 0.00000 32 2S 0.00395 0.00395 -0.00395 0.00000 0.00000 33 2PX -0.40999 0.10549 -0.10549 -0.09930 0.32997 34 2PY 0.10549 -0.40999 -0.10549 -0.23611 -0.25098 35 2PZ -0.10549 -0.10549 -0.40999 -0.33541 0.07899 36 3S -0.30677 -0.30677 0.30677 0.00000 0.00000 37 3PX -0.33722 0.00258 -0.00258 -0.07808 0.25947 38 3PY 0.00258 -0.33722 -0.00258 -0.18567 -0.19736 39 3PZ -0.00258 -0.00258 -0.33722 -0.26375 0.06211 40 4XX 0.04297 0.06851 -0.06851 0.01147 -0.03810 41 4YY 0.06851 0.04297 -0.06851 0.02726 0.02898 42 4ZZ 0.06851 0.06851 -0.04297 -0.03873 0.00912 43 4XY 0.14476 0.14476 0.55097 0.50565 -0.11908 44 4XZ -0.14476 0.55097 0.14476 0.35595 0.37837 45 4YZ 0.55097 -0.14476 0.14476 0.14970 -0.49745 46 6 H 1S -0.22531 0.36251 0.22531 0.26784 0.28471 47 2S -0.14621 0.22204 0.14621 0.23005 0.24454 48 3PX -0.22316 0.27539 0.20938 0.22432 0.22860 49 3PY 0.19125 -0.26636 -0.19125 -0.23676 -0.25167 50 3PZ 0.20938 -0.27539 -0.22316 -0.21450 -0.23784 51 7 H 1S -0.22531 -0.22531 -0.36251 -0.38048 0.08960 52 2S -0.14621 -0.14621 -0.22204 -0.32680 0.07696 53 3PX -0.22316 -0.20938 -0.27539 -0.31323 0.06684 54 3PY -0.20938 -0.22316 -0.27539 -0.31013 0.07997 55 3PZ -0.19125 -0.19125 -0.26636 -0.33633 0.07921 56 8 H 1S 0.36251 -0.22531 0.22531 0.11264 -0.37431 57 2S 0.22204 -0.14621 0.14621 0.09675 -0.32150 58 3PX -0.26636 0.19125 -0.19125 -0.09957 0.33088 59 3PY 0.27539 -0.22316 0.20938 0.09873 -0.30468 60 3PZ -0.27539 0.20938 -0.22316 -0.08582 0.30857 61 9 C 1S -0.01842 0.01842 0.01842 0.00000 0.00000 62 2S -0.00395 0.00395 0.00395 0.00000 0.00000 63 2PX -0.40999 -0.10549 -0.10549 0.09930 -0.32997 64 2PY -0.10549 -0.40999 0.10549 -0.23611 -0.25098 65 2PZ -0.10549 0.10549 -0.40999 0.33541 -0.07899 66 3S 0.30677 -0.30677 -0.30677 0.00000 0.00000 67 3PX -0.33722 -0.00258 -0.00258 0.07808 -0.25947 68 3PY -0.00258 -0.33722 0.00258 -0.18567 -0.19736 69 3PZ -0.00258 0.00258 -0.33722 0.26375 -0.06211 70 4XX -0.04297 0.06851 0.06851 0.01147 -0.03810 71 4YY -0.06851 0.04297 0.06851 0.02726 0.02898 72 4ZZ -0.06851 0.06851 0.04297 -0.03873 0.00912 73 4XY 0.14476 -0.14476 0.55097 -0.50565 0.11908 74 4XZ 0.14476 0.55097 -0.14476 0.35595 0.37837 75 4YZ 0.55097 0.14476 0.14476 -0.14970 0.49745 76 10 H 1S -0.36251 -0.22531 -0.22531 0.11264 -0.37431 77 2S -0.22204 -0.14621 -0.14621 0.09675 -0.32150 78 3PX -0.26636 -0.19125 -0.19125 0.09957 -0.33088 79 3PY -0.27539 -0.22316 -0.20938 0.09873 -0.30468 80 3PZ -0.27539 -0.20938 -0.22316 0.08582 -0.30857 81 11 H 1S 0.22531 0.36251 -0.22531 0.26784 0.28471 82 2S 0.14621 0.22204 -0.14621 0.23005 0.24454 83 3PX -0.22316 -0.27539 0.20938 -0.22432 -0.22860 84 3PY -0.19125 -0.26636 0.19125 -0.23676 -0.25167 85 3PZ 0.20938 0.27539 -0.22316 0.21450 0.23784 86 12 H 1S 0.22531 -0.22531 0.36251 -0.38048 0.08960 87 2S 0.14621 -0.14621 0.22204 -0.32680 0.07696 88 3PX -0.22316 0.20938 -0.27539 0.31323 -0.06684 89 3PY 0.20938 -0.22316 0.27539 -0.31013 0.07997 90 3PZ -0.19125 0.19125 -0.26636 0.33633 -0.07921 91 13 C 1S 0.01842 -0.01842 0.01842 0.00000 0.00000 92 2S 0.00395 -0.00395 0.00395 0.00000 0.00000 93 2PX -0.40999 -0.10549 0.10549 -0.09930 0.32997 94 2PY -0.10549 -0.40999 -0.10549 0.23611 0.25098 95 2PZ 0.10549 -0.10549 -0.40999 0.33541 -0.07899 96 3S -0.30677 0.30677 -0.30677 0.00000 0.00000 97 3PX -0.33722 -0.00258 0.00258 -0.07808 0.25947 98 3PY -0.00258 -0.33722 -0.00258 0.18567 0.19736 99 3PZ 0.00258 -0.00258 -0.33722 0.26375 -0.06211 100 4XX 0.04297 -0.06851 0.06851 0.01147 -0.03810 101 4YY 0.06851 -0.04297 0.06851 0.02726 0.02898 102 4ZZ 0.06851 -0.06851 0.04297 -0.03873 0.00912 103 4XY -0.14476 0.14476 0.55097 -0.50565 0.11908 104 4XZ 0.14476 0.55097 0.14476 -0.35595 -0.37837 105 4YZ 0.55097 0.14476 -0.14476 0.14970 -0.49745 106 14 H 1S -0.22531 0.22531 0.36251 -0.38048 0.08960 107 2S -0.14621 0.14621 0.22204 -0.32680 0.07696 108 3PX -0.22316 0.20938 0.27539 -0.31323 0.06684 109 3PY 0.20938 -0.22316 -0.27539 0.31013 -0.07997 110 3PZ 0.19125 -0.19125 -0.26636 0.33633 -0.07921 111 15 H 1S 0.36251 0.22531 -0.22531 0.11264 -0.37431 112 2S 0.22204 0.14621 -0.14621 0.09675 -0.32150 113 3PX -0.26636 -0.19125 0.19125 -0.09957 0.33088 114 3PY -0.27539 -0.22316 0.20938 -0.09873 0.30468 115 3PZ 0.27539 0.20938 -0.22316 0.08582 -0.30857 116 16 H 1S -0.22531 -0.36251 -0.22531 0.26784 0.28471 117 2S -0.14621 -0.22204 -0.14621 0.23005 0.24454 118 3PX -0.22316 -0.27539 -0.20938 0.22432 0.22860 119 3PY -0.19125 -0.26636 -0.19125 0.23676 0.25167 120 3PZ -0.20938 -0.27539 -0.22316 0.21450 0.23784 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.02409 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.02409 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02409 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.51104 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 -0.51104 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.51104 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.05324 -0.17692 131 4YY 0.00000 0.00000 0.00000 0.12660 0.13457 132 4ZZ 0.00000 0.00000 0.00000 -0.17984 0.04235 133 4XY 0.00000 0.00000 -0.27774 0.00000 0.00000 134 4XZ 0.00000 -0.27774 0.00000 0.00000 0.00000 135 4YZ -0.27774 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96306 4.31122 4.33171 4.33171 4.33171 1 1 C 1S -0.09710 0.20466 -0.25707 -0.25707 -0.25707 2 2S 0.66392 -1.34362 1.26367 1.26367 1.26367 3 2PX -0.02251 0.02109 0.03757 -0.02662 -0.02662 4 2PY -0.02251 0.02109 -0.02662 -0.02662 0.03757 5 2PZ -0.02251 0.02109 -0.02662 0.03757 -0.02662 6 3S -0.79985 -1.16636 1.33814 1.33814 1.33814 7 3PX 0.20952 0.05602 -0.34682 0.00741 0.00741 8 3PY 0.20952 0.05602 0.00741 0.00741 -0.34682 9 3PZ 0.20952 0.05602 0.00741 -0.34682 0.00741 10 4XX -0.41105 0.92677 -1.01663 -1.04825 -1.04825 11 4YY -0.41105 0.92677 -1.04825 -1.04825 -1.01663 12 4ZZ -0.41105 0.92677 -1.04825 -1.01663 -1.04825 13 4XY 0.12990 0.01672 0.08016 -0.02695 0.08016 14 4XZ 0.12990 0.01672 0.08016 0.08016 -0.02695 15 4YZ 0.12990 0.01672 -0.02695 0.08016 0.08016 16 2 H 1S 0.15527 -0.09960 0.11236 0.10736 0.11236 17 2S 0.02940 0.18072 -0.12285 -0.31385 -0.12285 18 3PX -0.04839 0.08227 -0.05148 -0.10841 -0.10401 19 3PY -0.04839 0.08227 -0.10401 -0.10841 -0.05148 20 3PZ 0.08154 -0.07201 0.11071 0.14681 0.11071 21 3 H 1S 0.15527 -0.09960 0.10736 0.11236 0.11236 22 2S 0.02940 0.18072 -0.31385 -0.12285 -0.12285 23 3PX 0.08154 -0.07201 0.14681 0.11071 0.11071 24 3PY -0.04839 0.08227 -0.10841 -0.10401 -0.05148 25 3PZ -0.04839 0.08227 -0.10841 -0.05148 -0.10401 26 4 H 1S 0.15527 -0.09960 0.11236 0.11236 0.10736 27 2S 0.02940 0.18072 -0.12285 -0.12285 -0.31385 28 3PX -0.04839 0.08227 -0.05148 -0.10401 -0.10841 29 3PY 0.08154 -0.07201 0.11071 0.11071 0.14681 30 3PZ -0.04839 0.08227 -0.10401 -0.05148 -0.10841 31 5 C 1S -0.09710 0.20466 0.25707 -0.25707 0.25707 32 2S 0.66392 -1.34362 -1.26367 1.26367 -1.26367 33 2PX 0.02251 -0.02109 0.03757 0.02662 -0.02662 34 2PY 0.02251 -0.02109 -0.02662 0.02662 0.03757 35 2PZ -0.02251 0.02109 0.02662 0.03757 0.02662 36 3S -0.79985 -1.16636 -1.33814 1.33814 -1.33814 37 3PX -0.20952 -0.05602 -0.34682 -0.00741 0.00741 38 3PY -0.20952 -0.05602 0.00741 -0.00741 -0.34682 39 3PZ 0.20952 0.05602 -0.00741 -0.34682 -0.00741 40 4XX -0.41105 0.92677 1.01663 -1.04825 1.04825 41 4YY -0.41105 0.92677 1.04825 -1.04825 1.01663 42 4ZZ -0.41105 0.92677 1.04825 -1.01663 1.04825 43 4XY 0.12990 0.01672 -0.08016 -0.02695 -0.08016 44 4XZ -0.12990 -0.01672 0.08016 -0.08016 -0.02695 45 4YZ -0.12990 -0.01672 -0.02695 -0.08016 0.08016 46 6 H 1S 0.15527 -0.09960 -0.11236 0.11236 -0.10736 47 2S 0.02940 0.18072 0.12285 -0.12285 0.31385 48 3PX 0.04839 -0.08227 -0.05148 0.10401 -0.10841 49 3PY -0.08154 0.07201 0.11071 -0.11071 0.14681 50 3PZ -0.04839 0.08227 0.10401 -0.05148 0.10841 51 7 H 1S 0.15527 -0.09960 -0.11236 0.10736 -0.11236 52 2S 0.02940 0.18072 0.12285 -0.31385 0.12285 53 3PX 0.04839 -0.08227 -0.05148 0.10841 -0.10401 54 3PY 0.04839 -0.08227 -0.10401 0.10841 -0.05148 55 3PZ 0.08154 -0.07201 -0.11071 0.14681 -0.11071 56 8 H 1S 0.15527 -0.09960 -0.10736 0.11236 -0.11236 57 2S 0.02940 0.18072 0.31385 -0.12285 0.12285 58 3PX -0.08154 0.07201 0.14681 -0.11071 0.11071 59 3PY 0.04839 -0.08227 -0.10841 0.10401 -0.05148 60 3PZ -0.04839 0.08227 0.10841 -0.05148 0.10401 61 9 C 1S -0.09710 0.20466 -0.25707 0.25707 0.25707 62 2S 0.66392 -1.34362 1.26367 -1.26367 -1.26367 63 2PX -0.02251 0.02109 0.03757 0.02662 0.02662 64 2PY 0.02251 -0.02109 0.02662 -0.02662 0.03757 65 2PZ 0.02251 -0.02109 0.02662 0.03757 -0.02662 66 3S -0.79985 -1.16636 1.33814 -1.33814 -1.33814 67 3PX 0.20952 0.05602 -0.34682 -0.00741 -0.00741 68 3PY -0.20952 -0.05602 -0.00741 0.00741 -0.34682 69 3PZ -0.20952 -0.05602 -0.00741 -0.34682 0.00741 70 4XX -0.41105 0.92677 -1.01663 1.04825 1.04825 71 4YY -0.41105 0.92677 -1.04825 1.04825 1.01663 72 4ZZ -0.41105 0.92677 -1.04825 1.01663 1.04825 73 4XY -0.12990 -0.01672 -0.08016 -0.02695 0.08016 74 4XZ -0.12990 -0.01672 -0.08016 0.08016 -0.02695 75 4YZ 0.12990 0.01672 -0.02695 -0.08016 -0.08016 76 10 H 1S 0.15527 -0.09960 0.10736 -0.11236 -0.11236 77 2S 0.02940 0.18072 -0.31385 0.12285 0.12285 78 3PX 0.08154 -0.07201 0.14681 -0.11071 -0.11071 79 3PY 0.04839 -0.08227 0.10841 -0.10401 -0.05148 80 3PZ 0.04839 -0.08227 0.10841 -0.05148 -0.10401 81 11 H 1S 0.15527 -0.09960 0.11236 -0.11236 -0.10736 82 2S 0.02940 0.18072 -0.12285 0.12285 0.31385 83 3PX -0.04839 0.08227 -0.05148 0.10401 0.10841 84 3PY -0.08154 0.07201 -0.11071 0.11071 0.14681 85 3PZ 0.04839 -0.08227 0.10401 -0.05148 -0.10841 86 12 H 1S 0.15527 -0.09960 0.11236 -0.10736 -0.11236 87 2S 0.02940 0.18072 -0.12285 0.31385 0.12285 88 3PX -0.04839 0.08227 -0.05148 0.10841 0.10401 89 3PY 0.04839 -0.08227 0.10401 -0.10841 -0.05148 90 3PZ -0.08154 0.07201 -0.11071 0.14681 0.11071 91 13 C 1S -0.09710 0.20466 0.25707 0.25707 -0.25707 92 2S 0.66392 -1.34362 -1.26367 -1.26367 1.26367 93 2PX 0.02251 -0.02109 0.03757 -0.02662 0.02662 94 2PY -0.02251 0.02109 0.02662 0.02662 0.03757 95 2PZ 0.02251 -0.02109 -0.02662 0.03757 0.02662 96 3S -0.79985 -1.16636 -1.33814 -1.33814 1.33814 97 3PX -0.20952 -0.05602 -0.34682 0.00741 -0.00741 98 3PY 0.20952 0.05602 -0.00741 -0.00741 -0.34682 99 3PZ -0.20952 -0.05602 0.00741 -0.34682 -0.00741 100 4XX -0.41105 0.92677 1.01663 1.04825 -1.04825 101 4YY -0.41105 0.92677 1.04825 1.04825 -1.01663 102 4ZZ -0.41105 0.92677 1.04825 1.01663 -1.04825 103 4XY -0.12990 -0.01672 0.08016 -0.02695 -0.08016 104 4XZ 0.12990 0.01672 -0.08016 -0.08016 -0.02695 105 4YZ -0.12990 -0.01672 -0.02695 0.08016 -0.08016 106 14 H 1S 0.15527 -0.09960 -0.11236 -0.10736 0.11236 107 2S 0.02940 0.18072 0.12285 0.31385 -0.12285 108 3PX 0.04839 -0.08227 -0.05148 -0.10841 0.10401 109 3PY -0.04839 0.08227 0.10401 0.10841 -0.05148 110 3PZ -0.08154 0.07201 0.11071 0.14681 -0.11071 111 15 H 1S 0.15527 -0.09960 -0.10736 -0.11236 0.11236 112 2S 0.02940 0.18072 0.31385 0.12285 -0.12285 113 3PX -0.08154 0.07201 0.14681 0.11071 -0.11071 114 3PY -0.04839 0.08227 0.10841 0.10401 -0.05148 115 3PZ 0.04839 -0.08227 -0.10841 -0.05148 0.10401 116 16 H 1S 0.15527 -0.09960 -0.11236 -0.11236 0.10736 117 2S 0.02940 0.18072 0.12285 0.12285 -0.31385 118 3PX 0.04839 -0.08227 -0.05148 -0.10401 0.10841 119 3PY 0.08154 -0.07201 -0.11071 -0.11071 0.14681 120 3PZ 0.04839 -0.08227 -0.10401 -0.05148 0.10841 121 17 N 1S -0.52071 -0.23082 0.00000 0.00000 0.00000 122 2S 0.33908 0.44258 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.01455 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.01455 125 2PZ 0.00000 0.00000 0.00000 -0.01455 0.00000 126 3S 5.34998 2.48702 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.12463 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.12463 129 3PZ 0.00000 0.00000 0.00000 0.12463 0.00000 130 4XX -1.58644 -0.86778 0.00000 0.00000 0.00000 131 4YY -1.58644 -0.86778 0.00000 0.00000 0.00000 132 4ZZ -1.58644 -0.86778 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.20332 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.20332 135 4YZ 0.00000 0.00000 0.20332 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.05908 0.31572 3 2PX -0.00989 0.01631 0.39268 4 2PY -0.00989 0.01631 -0.04565 0.39268 5 2PZ -0.00989 0.01631 -0.04565 -0.04565 0.39268 6 3S -0.17760 0.28731 0.04309 0.04309 0.04309 7 3PX -0.00098 0.00416 0.16216 -0.03886 -0.03886 8 3PY -0.00098 0.00416 -0.03886 0.16216 -0.03886 9 3PZ -0.00098 0.00416 -0.03886 -0.03886 0.16216 10 4XX -0.01403 -0.00796 -0.00397 0.00053 0.00053 11 4YY -0.01403 -0.00796 0.00053 -0.00397 0.00053 12 4ZZ -0.01403 -0.00796 0.00053 0.00053 -0.00397 13 4XY 0.00003 -0.00028 -0.00115 -0.00115 -0.02167 14 4XZ 0.00003 -0.00028 -0.00115 -0.02167 -0.00115 15 4YZ 0.00003 -0.00028 -0.02167 -0.00115 -0.00115 16 2 H 1S -0.05842 0.11410 0.15090 0.15090 -0.16924 17 2S -0.01082 0.03058 0.10989 0.10989 -0.12494 18 3PX 0.00309 -0.00580 0.00120 -0.00636 0.00473 19 3PY 0.00309 -0.00580 -0.00636 0.00120 0.00473 20 3PZ -0.00368 0.00660 0.00326 0.00326 0.00196 21 3 H 1S -0.05842 0.11410 -0.16924 0.15090 0.15090 22 2S -0.01082 0.03058 -0.12494 0.10989 0.10989 23 3PX -0.00368 0.00660 0.00196 0.00326 0.00326 24 3PY 0.00309 -0.00580 0.00473 0.00120 -0.00636 25 3PZ 0.00309 -0.00580 0.00473 -0.00636 0.00120 26 4 H 1S -0.05842 0.11410 0.15090 -0.16924 0.15090 27 2S -0.01082 0.03058 0.10989 -0.12494 0.10989 28 3PX 0.00309 -0.00580 0.00120 0.00473 -0.00636 29 3PY -0.00368 0.00660 0.00326 0.00196 0.00326 30 3PZ 0.00309 -0.00580 -0.00636 0.00473 0.00120 31 5 C 1S -0.00341 0.00556 -0.00827 -0.00827 0.00334 32 2S 0.00556 -0.01313 0.01909 0.01909 -0.00787 33 2PX 0.00827 -0.01909 0.01545 0.03941 0.00396 34 2PY 0.00827 -0.01909 0.03941 0.01545 0.00396 35 2PZ 0.00334 -0.00787 -0.00396 -0.00396 -0.00851 36 3S 0.01192 -0.01697 0.04000 0.04000 -0.03427 37 3PX 0.00626 -0.00953 0.00401 0.02794 0.00333 38 3PY 0.00626 -0.00953 0.02794 0.00401 0.00333 39 3PZ 0.00593 -0.00970 -0.00312 -0.00312 0.00654 40 4XX -0.00065 0.00106 -0.00240 -0.00298 -0.00146 41 4YY -0.00065 0.00106 -0.00298 -0.00240 -0.00146 42 4ZZ 0.00002 -0.00070 0.00320 0.00320 0.00298 43 4XY -0.00071 0.00181 -0.00436 -0.00436 -0.00116 44 4XZ -0.00093 0.00212 -0.00267 -0.00336 -0.00026 45 4YZ -0.00093 0.00212 -0.00336 -0.00267 -0.00026 46 6 H 1S 0.00377 -0.00864 0.01607 0.00448 -0.00229 47 2S 0.00094 -0.00413 0.00218 0.00949 0.00570 48 3PX 0.00007 -0.00047 0.00042 0.00098 0.00038 49 3PY -0.00016 0.00014 -0.00041 0.00075 0.00074 50 3PZ -0.00024 0.00031 -0.00054 0.00009 0.00025 51 7 H 1S -0.00758 0.01738 -0.02491 -0.02491 -0.00649 52 2S -0.00749 0.01902 -0.03834 -0.03834 -0.00081 53 3PX -0.00008 0.00022 -0.00011 0.00024 -0.00025 54 3PY -0.00008 0.00022 0.00024 -0.00011 -0.00025 55 3PZ 0.00015 -0.00021 -0.00026 -0.00026 -0.00007 56 8 H 1S 0.00377 -0.00864 0.00448 0.01607 -0.00229 57 2S 0.00094 -0.00413 0.00949 0.00218 0.00570 58 3PX -0.00016 0.00014 0.00075 -0.00041 0.00074 59 3PY 0.00007 -0.00047 0.00098 0.00042 0.00038 60 3PZ -0.00024 0.00031 0.00009 -0.00054 0.00025 61 9 C 1S -0.00341 0.00556 0.00334 -0.00827 -0.00827 62 2S 0.00556 -0.01313 -0.00787 0.01909 0.01909 63 2PX 0.00334 -0.00787 -0.00851 -0.00396 -0.00396 64 2PY 0.00827 -0.01909 0.00396 0.01545 0.03941 65 2PZ 0.00827 -0.01909 0.00396 0.03941 0.01545 66 3S 0.01192 -0.01697 -0.03427 0.04000 0.04000 67 3PX 0.00593 -0.00970 0.00654 -0.00312 -0.00312 68 3PY 0.00626 -0.00953 0.00333 0.00401 0.02794 69 3PZ 0.00626 -0.00953 0.00333 0.02794 0.00401 70 4XX 0.00002 -0.00070 0.00298 0.00320 0.00320 71 4YY -0.00065 0.00106 -0.00146 -0.00240 -0.00298 72 4ZZ -0.00065 0.00106 -0.00146 -0.00298 -0.00240 73 4XY -0.00093 0.00212 -0.00026 -0.00267 -0.00336 74 4XZ -0.00093 0.00212 -0.00026 -0.00336 -0.00267 75 4YZ -0.00071 0.00181 -0.00116 -0.00436 -0.00436 76 10 H 1S -0.00758 0.01738 -0.00649 -0.02491 -0.02491 77 2S -0.00749 0.01902 -0.00081 -0.03834 -0.03834 78 3PX 0.00015 -0.00021 -0.00007 -0.00026 -0.00026 79 3PY -0.00008 0.00022 -0.00025 -0.00011 0.00024 80 3PZ -0.00008 0.00022 -0.00025 0.00024 -0.00011 81 11 H 1S 0.00377 -0.00864 -0.00229 0.00448 0.01607 82 2S 0.00094 -0.00413 0.00570 0.00949 0.00218 83 3PX -0.00024 0.00031 0.00025 0.00009 -0.00054 84 3PY -0.00016 0.00014 0.00074 0.00075 -0.00041 85 3PZ 0.00007 -0.00047 0.00038 0.00098 0.00042 86 12 H 1S 0.00377 -0.00864 -0.00229 0.01607 0.00448 87 2S 0.00094 -0.00413 0.00570 0.00218 0.00949 88 3PX -0.00024 0.00031 0.00025 -0.00054 0.00009 89 3PY 0.00007 -0.00047 0.00038 0.00042 0.00098 90 3PZ -0.00016 0.00014 0.00074 -0.00041 0.00075 91 13 C 1S -0.00341 0.00556 -0.00827 0.00334 -0.00827 92 2S 0.00556 -0.01313 0.01909 -0.00787 0.01909 93 2PX 0.00827 -0.01909 0.01545 0.00396 0.03941 94 2PY 0.00334 -0.00787 -0.00396 -0.00851 -0.00396 95 2PZ 0.00827 -0.01909 0.03941 0.00396 0.01545 96 3S 0.01192 -0.01697 0.04000 -0.03427 0.04000 97 3PX 0.00626 -0.00953 0.00401 0.00333 0.02794 98 3PY 0.00593 -0.00970 -0.00312 0.00654 -0.00312 99 3PZ 0.00626 -0.00953 0.02794 0.00333 0.00401 100 4XX -0.00065 0.00106 -0.00240 -0.00146 -0.00298 101 4YY 0.00002 -0.00070 0.00320 0.00298 0.00320 102 4ZZ -0.00065 0.00106 -0.00298 -0.00146 -0.00240 103 4XY -0.00093 0.00212 -0.00267 -0.00026 -0.00336 104 4XZ -0.00071 0.00181 -0.00436 -0.00116 -0.00436 105 4YZ -0.00093 0.00212 -0.00336 -0.00026 -0.00267 106 14 H 1S 0.00377 -0.00864 0.01607 -0.00229 0.00448 107 2S 0.00094 -0.00413 0.00218 0.00570 0.00949 108 3PX 0.00007 -0.00047 0.00042 0.00038 0.00098 109 3PY -0.00024 0.00031 -0.00054 0.00025 0.00009 110 3PZ -0.00016 0.00014 -0.00041 0.00074 0.00075 111 15 H 1S 0.00377 -0.00864 0.00448 -0.00229 0.01607 112 2S 0.00094 -0.00413 0.00949 0.00570 0.00218 113 3PX -0.00016 0.00014 0.00075 0.00074 -0.00041 114 3PY -0.00024 0.00031 0.00009 0.00025 -0.00054 115 3PZ 0.00007 -0.00047 0.00098 0.00038 0.00042 116 16 H 1S -0.00758 0.01738 -0.02491 -0.00649 -0.02491 117 2S -0.00749 0.01902 -0.03834 -0.00081 -0.03834 118 3PX -0.00008 0.00022 -0.00011 -0.00025 0.00024 119 3PY 0.00015 -0.00021 -0.00026 -0.00007 -0.00026 120 3PZ -0.00008 0.00022 0.00024 -0.00025 -0.00011 121 17 N 1S 0.00668 -0.01105 0.03003 0.03003 0.03003 122 2S -0.00964 0.01515 -0.06608 -0.06608 -0.06608 123 2PX -0.03323 0.06747 -0.11265 -0.11479 -0.11479 124 2PY -0.03323 0.06747 -0.11479 -0.11265 -0.11479 125 2PZ -0.03323 0.06747 -0.11479 -0.11479 -0.11265 126 3S 0.00460 -0.01274 -0.08958 -0.08958 -0.08958 127 3PX -0.01284 0.02772 -0.05808 -0.07259 -0.07259 128 3PY -0.01284 0.02772 -0.07259 -0.05808 -0.07259 129 3PZ -0.01284 0.02772 -0.07259 -0.07259 -0.05808 130 4XX -0.00055 0.00066 0.00954 -0.00282 -0.00282 131 4YY -0.00055 0.00066 -0.00282 0.00954 -0.00282 132 4ZZ -0.00055 0.00066 -0.00282 -0.00282 0.00954 133 4XY -0.00381 0.00697 0.00024 0.00024 -0.00947 134 4XZ -0.00381 0.00697 0.00024 -0.00947 0.00024 135 4YZ -0.00381 0.00697 -0.00947 0.00024 0.00024 6 7 8 9 10 6 3S 0.29847 7 3PX 0.00739 0.07120 8 3PY 0.00739 -0.02228 0.07120 9 3PZ 0.00739 -0.02228 -0.02228 0.07120 10 4XX -0.00676 -0.00132 0.00037 0.00037 0.00056 11 4YY -0.00676 0.00037 -0.00132 0.00037 0.00021 12 4ZZ -0.00676 0.00037 0.00037 -0.00132 0.00021 13 4XY -0.00315 0.00115 0.00115 -0.00844 0.00009 14 4XZ -0.00315 0.00115 -0.00844 0.00115 0.00009 15 4YZ -0.00315 -0.00844 0.00115 0.00115 0.00004 16 2 H 1S 0.11620 0.06141 0.06141 -0.08593 -0.00366 17 2S 0.03284 0.04543 0.04543 -0.06247 -0.00128 18 3PX -0.00530 0.00059 -0.00290 0.00219 0.00012 19 3PY -0.00530 -0.00290 0.00059 0.00219 0.00019 20 3PZ 0.00683 0.00101 0.00101 0.00038 -0.00017 21 3 H 1S 0.11620 -0.08593 0.06141 0.06141 -0.00115 22 2S 0.03284 -0.06247 0.04543 0.04543 -0.00008 23 3PX 0.00683 0.00038 0.00101 0.00101 -0.00015 24 3PY -0.00530 0.00219 0.00059 -0.00290 0.00008 25 3PZ -0.00530 0.00219 -0.00290 0.00059 0.00008 26 4 H 1S 0.11620 0.06141 -0.08593 0.06141 -0.00366 27 2S 0.03284 0.04543 -0.06247 0.04543 -0.00128 28 3PX -0.00530 0.00059 0.00219 -0.00290 0.00012 29 3PY 0.00683 0.00101 0.00038 0.00101 -0.00017 30 3PZ -0.00530 -0.00290 0.00219 0.00059 0.00019 31 5 C 1S 0.01192 -0.00626 -0.00626 0.00593 -0.00065 32 2S -0.01697 0.00953 0.00953 -0.00970 0.00106 33 2PX -0.04000 0.00401 0.02794 0.00312 0.00240 34 2PY -0.04000 0.02794 0.00401 0.00312 0.00298 35 2PZ -0.03427 -0.00333 -0.00333 0.00654 -0.00146 36 3S -0.01410 0.01465 0.01465 -0.02243 0.00004 37 3PX -0.01465 -0.00163 0.01497 0.00142 0.00091 38 3PY -0.01465 0.01497 -0.00163 0.00142 0.00064 39 3PZ -0.02243 -0.00142 -0.00142 0.00811 -0.00014 40 4XX 0.00004 -0.00091 -0.00064 -0.00014 -0.00015 41 4YY 0.00004 -0.00064 -0.00091 -0.00014 0.00016 42 4ZZ 0.00051 0.00095 0.00095 0.00102 -0.00003 43 4XY 0.00133 -0.00106 -0.00106 -0.00032 0.00016 44 4XZ 0.00361 -0.00164 -0.00178 -0.00017 -0.00011 45 4YZ 0.00361 -0.00178 -0.00164 -0.00017 -0.00031 46 6 H 1S -0.01852 0.01052 -0.00307 -0.00009 -0.00036 47 2S -0.01052 0.00247 0.00087 0.00376 -0.00070 48 3PX -0.00122 0.00027 0.00042 0.00020 0.00004 49 3PY 0.00017 -0.00019 0.00037 0.00033 0.00004 50 3PZ 0.00030 -0.00046 0.00016 0.00026 -0.00003 51 7 H 1S 0.03877 -0.01166 -0.01166 -0.00845 -0.00107 52 2S 0.03447 -0.01656 -0.01656 -0.00178 -0.00091 53 3PX 0.00068 -0.00016 0.00024 -0.00036 0.00001 54 3PY 0.00068 0.00024 -0.00016 -0.00036 0.00001 55 3PZ -0.00028 -0.00012 -0.00012 -0.00008 -0.00003 56 8 H 1S -0.01852 -0.00307 0.01052 -0.00009 -0.00010 57 2S -0.01052 0.00087 0.00247 0.00376 -0.00006 58 3PX 0.00017 0.00037 -0.00019 0.00033 0.00003 59 3PY -0.00122 0.00042 0.00027 0.00020 0.00003 60 3PZ 0.00030 0.00016 -0.00046 0.00026 -0.00002 61 9 C 1S 0.01192 0.00593 -0.00626 -0.00626 0.00002 62 2S -0.01697 -0.00970 0.00953 0.00953 -0.00070 63 2PX -0.03427 0.00654 -0.00333 -0.00333 0.00298 64 2PY -0.04000 0.00312 0.00401 0.02794 -0.00320 65 2PZ -0.04000 0.00312 0.02794 0.00401 -0.00320 66 3S -0.01410 -0.02243 0.01465 0.01465 0.00051 67 3PX -0.02243 0.00811 -0.00142 -0.00142 0.00102 68 3PY -0.01465 0.00142 -0.00163 0.01497 -0.00095 69 3PZ -0.01465 0.00142 0.01497 -0.00163 -0.00095 70 4XX 0.00051 0.00102 0.00095 0.00095 0.00011 71 4YY 0.00004 -0.00014 -0.00091 -0.00064 -0.00003 72 4ZZ 0.00004 -0.00014 -0.00064 -0.00091 -0.00003 73 4XY 0.00361 -0.00017 -0.00164 -0.00178 0.00016 74 4XZ 0.00361 -0.00017 -0.00178 -0.00164 0.00016 75 4YZ 0.00133 -0.00032 -0.00106 -0.00106 -0.00031 76 10 H 1S 0.03877 -0.00845 -0.01166 -0.01166 0.00075 77 2S 0.03447 -0.00178 -0.01656 -0.01656 0.00040 78 3PX -0.00028 -0.00008 -0.00012 -0.00012 0.00008 79 3PY 0.00068 -0.00036 -0.00016 0.00024 -0.00002 80 3PZ 0.00068 -0.00036 0.00024 -0.00016 -0.00002 81 11 H 1S -0.01852 -0.00009 -0.00307 0.01052 0.00101 82 2S -0.01052 0.00376 0.00087 0.00247 0.00097 83 3PX 0.00030 0.00026 0.00016 -0.00046 0.00002 84 3PY 0.00017 0.00033 0.00037 -0.00019 -0.00007 85 3PZ -0.00122 0.00020 0.00042 0.00027 -0.00003 86 12 H 1S -0.01852 -0.00009 0.01052 -0.00307 0.00101 87 2S -0.01052 0.00376 0.00247 0.00087 0.00097 88 3PX 0.00030 0.00026 -0.00046 0.00016 0.00002 89 3PY -0.00122 0.00020 0.00027 0.00042 -0.00003 90 3PZ 0.00017 0.00033 -0.00019 0.00037 -0.00007 91 13 C 1S 0.01192 -0.00626 0.00593 -0.00626 -0.00065 92 2S -0.01697 0.00953 -0.00970 0.00953 0.00106 93 2PX -0.04000 0.00401 0.00312 0.02794 0.00240 94 2PY -0.03427 -0.00333 0.00654 -0.00333 -0.00146 95 2PZ -0.04000 0.02794 0.00312 0.00401 0.00298 96 3S -0.01410 0.01465 -0.02243 0.01465 0.00004 97 3PX -0.01465 -0.00163 0.00142 0.01497 0.00091 98 3PY -0.02243 -0.00142 0.00811 -0.00142 -0.00014 99 3PZ -0.01465 0.01497 0.00142 -0.00163 0.00064 100 4XX 0.00004 -0.00091 -0.00014 -0.00064 -0.00015 101 4YY 0.00051 0.00095 0.00102 0.00095 -0.00003 102 4ZZ 0.00004 -0.00064 -0.00014 -0.00091 0.00016 103 4XY 0.00361 -0.00164 -0.00017 -0.00178 -0.00011 104 4XZ 0.00133 -0.00106 -0.00032 -0.00106 0.00016 105 4YZ 0.00361 -0.00178 -0.00017 -0.00164 -0.00031 106 14 H 1S -0.01852 0.01052 -0.00009 -0.00307 -0.00036 107 2S -0.01052 0.00247 0.00376 0.00087 -0.00070 108 3PX -0.00122 0.00027 0.00020 0.00042 0.00004 109 3PY 0.00030 -0.00046 0.00026 0.00016 -0.00003 110 3PZ 0.00017 -0.00019 0.00033 0.00037 0.00004 111 15 H 1S -0.01852 -0.00307 -0.00009 0.01052 -0.00010 112 2S -0.01052 0.00087 0.00376 0.00247 -0.00006 113 3PX 0.00017 0.00037 0.00033 -0.00019 0.00003 114 3PY 0.00030 0.00016 0.00026 -0.00046 -0.00002 115 3PZ -0.00122 0.00042 0.00020 0.00027 0.00003 116 16 H 1S 0.03877 -0.01166 -0.00845 -0.01166 -0.00107 117 2S 0.03447 -0.01656 -0.00178 -0.01656 -0.00091 118 3PX 0.00068 -0.00016 -0.00036 0.00024 0.00001 119 3PY -0.00028 -0.00012 -0.00008 -0.00012 -0.00003 120 3PZ 0.00068 0.00024 -0.00036 -0.00016 0.00001 121 17 N 1S 0.02245 0.00114 0.00114 0.00114 -0.00055 122 2S -0.05583 -0.00268 -0.00268 -0.00268 0.00176 123 2PX 0.03413 -0.04485 -0.02966 -0.02966 -0.00955 124 2PY 0.03413 -0.02966 -0.04485 -0.02966 0.00298 125 2PZ 0.03413 -0.02966 -0.02966 -0.04485 0.00298 126 3S -0.09905 -0.00502 -0.00502 -0.00502 0.00289 127 3PX 0.00659 -0.02227 -0.01932 -0.01932 -0.00544 128 3PY 0.00659 -0.01932 -0.02227 -0.01932 0.00209 129 3PZ 0.00659 -0.01932 -0.01932 -0.02227 0.00209 130 4XX 0.00178 0.00441 -0.00207 -0.00207 -0.00014 131 4YY 0.00178 -0.00207 0.00441 -0.00207 0.00000 132 4ZZ 0.00178 -0.00207 -0.00207 0.00441 0.00000 133 4XY 0.00741 0.00040 0.00040 -0.00426 -0.00009 134 4XZ 0.00741 0.00040 -0.00426 0.00040 -0.00009 135 4YZ 0.00741 -0.00426 0.00040 0.00040 -0.00029 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00021 0.00056 13 4XY 0.00009 0.00004 0.00150 14 4XZ 0.00004 0.00009 0.00028 0.00150 15 4YZ 0.00009 0.00009 0.00028 0.00028 0.00150 16 2 H 1S -0.00366 -0.00115 0.00735 -0.00840 -0.00840 17 2S -0.00128 -0.00008 0.00586 -0.00645 -0.00645 18 3PX 0.00019 0.00008 -0.00024 0.00029 -0.00007 19 3PY 0.00012 0.00008 -0.00024 -0.00007 0.00029 20 3PZ -0.00017 -0.00015 -0.00016 -0.00022 -0.00022 21 3 H 1S -0.00366 -0.00366 -0.00840 -0.00840 0.00735 22 2S -0.00128 -0.00128 -0.00645 -0.00645 0.00586 23 3PX -0.00017 -0.00017 -0.00022 -0.00022 -0.00016 24 3PY 0.00012 0.00019 0.00029 -0.00007 -0.00024 25 3PZ 0.00019 0.00012 -0.00007 0.00029 -0.00024 26 4 H 1S -0.00115 -0.00366 -0.00840 0.00735 -0.00840 27 2S -0.00008 -0.00128 -0.00645 0.00586 -0.00645 28 3PX 0.00008 0.00019 0.00029 -0.00024 -0.00007 29 3PY -0.00015 -0.00017 -0.00022 -0.00016 -0.00022 30 3PZ 0.00008 0.00012 -0.00007 -0.00024 0.00029 31 5 C 1S -0.00065 0.00002 -0.00071 0.00093 0.00093 32 2S 0.00106 -0.00070 0.00181 -0.00212 -0.00212 33 2PX 0.00298 -0.00320 0.00436 -0.00267 -0.00336 34 2PY 0.00240 -0.00320 0.00436 -0.00336 -0.00267 35 2PZ -0.00146 0.00298 -0.00116 0.00026 0.00026 36 3S 0.00004 0.00051 0.00133 -0.00361 -0.00361 37 3PX 0.00064 -0.00095 0.00106 -0.00164 -0.00178 38 3PY 0.00091 -0.00095 0.00106 -0.00178 -0.00164 39 3PZ -0.00014 0.00102 -0.00032 0.00017 0.00017 40 4XX 0.00016 -0.00003 0.00016 0.00011 0.00031 41 4YY -0.00015 -0.00003 0.00016 0.00031 0.00011 42 4ZZ -0.00003 0.00011 -0.00031 -0.00016 -0.00016 43 4XY 0.00016 -0.00031 0.00044 0.00029 0.00029 44 4XZ -0.00031 0.00016 -0.00029 0.00036 0.00006 45 4YZ -0.00011 0.00016 -0.00029 0.00006 0.00036 46 6 H 1S -0.00010 0.00101 -0.00025 -0.00161 -0.00025 47 2S -0.00006 0.00097 -0.00100 -0.00140 0.00075 48 3PX 0.00003 -0.00003 0.00005 -0.00010 -0.00006 49 3PY 0.00003 -0.00007 0.00001 -0.00005 0.00001 50 3PZ -0.00002 0.00002 -0.00004 0.00004 0.00001 51 7 H 1S -0.00107 0.00075 -0.00157 0.00217 0.00217 52 2S -0.00091 0.00040 -0.00114 0.00298 0.00298 53 3PX 0.00001 -0.00002 0.00002 0.00001 -0.00002 54 3PY 0.00001 -0.00002 0.00002 -0.00002 0.00001 55 3PZ -0.00003 0.00008 -0.00007 0.00003 0.00003 56 8 H 1S -0.00036 0.00101 -0.00025 -0.00025 -0.00161 57 2S -0.00070 0.00097 -0.00100 0.00075 -0.00140 58 3PX 0.00004 -0.00007 0.00001 0.00001 -0.00005 59 3PY 0.00004 -0.00003 0.00005 -0.00006 -0.00010 60 3PZ -0.00003 0.00002 -0.00004 0.00001 0.00004 61 9 C 1S -0.00065 -0.00065 0.00093 0.00093 -0.00071 62 2S 0.00106 0.00106 -0.00212 -0.00212 0.00181 63 2PX -0.00146 -0.00146 0.00026 0.00026 -0.00116 64 2PY 0.00240 0.00298 -0.00267 -0.00336 0.00436 65 2PZ 0.00298 0.00240 -0.00336 -0.00267 0.00436 66 3S 0.00004 0.00004 -0.00361 -0.00361 0.00133 67 3PX -0.00014 -0.00014 0.00017 0.00017 -0.00032 68 3PY 0.00091 0.00064 -0.00164 -0.00178 0.00106 69 3PZ 0.00064 0.00091 -0.00178 -0.00164 0.00106 70 4XX -0.00003 -0.00003 -0.00016 -0.00016 -0.00031 71 4YY -0.00015 0.00016 0.00011 0.00031 0.00016 72 4ZZ 0.00016 -0.00015 0.00031 0.00011 0.00016 73 4XY -0.00011 -0.00031 0.00036 0.00006 -0.00029 74 4XZ -0.00031 -0.00011 0.00006 0.00036 -0.00029 75 4YZ 0.00016 0.00016 0.00029 0.00029 0.00044 76 10 H 1S -0.00107 -0.00107 0.00217 0.00217 -0.00157 77 2S -0.00091 -0.00091 0.00298 0.00298 -0.00114 78 3PX -0.00003 -0.00003 0.00003 0.00003 -0.00007 79 3PY 0.00001 0.00001 0.00001 -0.00002 0.00002 80 3PZ 0.00001 0.00001 -0.00002 0.00001 0.00002 81 11 H 1S -0.00010 -0.00036 -0.00025 -0.00161 -0.00025 82 2S -0.00006 -0.00070 0.00075 -0.00140 -0.00100 83 3PX -0.00002 -0.00003 0.00001 0.00004 -0.00004 84 3PY 0.00003 0.00004 0.00001 -0.00005 0.00001 85 3PZ 0.00003 0.00004 -0.00006 -0.00010 0.00005 86 12 H 1S -0.00036 -0.00010 -0.00161 -0.00025 -0.00025 87 2S -0.00070 -0.00006 -0.00140 0.00075 -0.00100 88 3PX -0.00003 -0.00002 0.00004 0.00001 -0.00004 89 3PY 0.00004 0.00003 -0.00010 -0.00006 0.00005 90 3PZ 0.00004 0.00003 -0.00005 0.00001 0.00001 91 13 C 1S 0.00002 -0.00065 0.00093 -0.00071 0.00093 92 2S -0.00070 0.00106 -0.00212 0.00181 -0.00212 93 2PX -0.00320 0.00298 -0.00267 0.00436 -0.00336 94 2PY 0.00298 -0.00146 0.00026 -0.00116 0.00026 95 2PZ -0.00320 0.00240 -0.00336 0.00436 -0.00267 96 3S 0.00051 0.00004 -0.00361 0.00133 -0.00361 97 3PX -0.00095 0.00064 -0.00164 0.00106 -0.00178 98 3PY 0.00102 -0.00014 0.00017 -0.00032 0.00017 99 3PZ -0.00095 0.00091 -0.00178 0.00106 -0.00164 100 4XX -0.00003 0.00016 0.00011 0.00016 0.00031 101 4YY 0.00011 -0.00003 -0.00016 -0.00031 -0.00016 102 4ZZ -0.00003 -0.00015 0.00031 0.00016 0.00011 103 4XY 0.00016 -0.00031 0.00036 -0.00029 0.00006 104 4XZ -0.00031 0.00016 0.00029 0.00044 0.00029 105 4YZ 0.00016 -0.00011 0.00006 -0.00029 0.00036 106 14 H 1S 0.00101 -0.00010 -0.00161 -0.00025 -0.00025 107 2S 0.00097 -0.00006 -0.00140 -0.00100 0.00075 108 3PX -0.00003 0.00003 -0.00010 0.00005 -0.00006 109 3PY 0.00002 -0.00002 0.00004 -0.00004 0.00001 110 3PZ -0.00007 0.00003 -0.00005 0.00001 0.00001 111 15 H 1S 0.00101 -0.00036 -0.00025 -0.00025 -0.00161 112 2S 0.00097 -0.00070 0.00075 -0.00100 -0.00140 113 3PX -0.00007 0.00004 0.00001 0.00001 -0.00005 114 3PY 0.00002 -0.00003 0.00001 -0.00004 0.00004 115 3PZ -0.00003 0.00004 -0.00006 0.00005 -0.00010 116 16 H 1S 0.00075 -0.00107 0.00217 -0.00157 0.00217 117 2S 0.00040 -0.00091 0.00298 -0.00114 0.00298 118 3PX -0.00002 0.00001 0.00001 0.00002 -0.00002 119 3PY 0.00008 -0.00003 0.00003 -0.00007 0.00003 120 3PZ -0.00002 0.00001 -0.00002 0.00002 0.00001 121 17 N 1S -0.00055 -0.00055 -0.00417 -0.00417 -0.00417 122 2S 0.00176 0.00176 0.00939 0.00939 0.00939 123 2PX 0.00298 0.00298 0.00490 0.00490 0.01560 124 2PY -0.00955 0.00298 0.00490 0.01560 0.00490 125 2PZ 0.00298 -0.00955 0.01560 0.00490 0.00490 126 3S 0.00289 0.00289 0.01226 0.01226 0.01226 127 3PX 0.00209 0.00209 0.00316 0.00316 0.00870 128 3PY -0.00544 0.00209 0.00316 0.00870 0.00316 129 3PZ 0.00209 -0.00544 0.00870 0.00316 0.00316 130 4XX 0.00000 0.00000 -0.00005 -0.00005 -0.00042 131 4YY -0.00014 0.00000 -0.00005 -0.00042 -0.00005 132 4ZZ 0.00000 -0.00014 -0.00042 -0.00005 -0.00005 133 4XY -0.00009 -0.00029 0.00077 -0.00004 -0.00004 134 4XZ -0.00029 -0.00009 -0.00004 0.00077 -0.00004 135 4YZ -0.00009 -0.00009 -0.00004 -0.00004 0.00077 16 17 18 19 20 16 2 H 1S 0.21393 17 2S 0.13969 0.10133 18 3PX -0.00564 -0.00316 0.00026 19 3PY -0.00564 -0.00316 0.00012 0.00026 20 3PZ 0.00399 0.00180 -0.00013 -0.00013 0.00021 21 3 H 1S -0.02213 -0.03572 -0.00306 0.00248 0.00307 22 2S -0.03572 -0.03165 -0.00124 0.00282 0.00119 23 3PX 0.00307 0.00119 -0.00012 -0.00010 0.00020 24 3PY 0.00248 0.00282 0.00004 -0.00003 -0.00010 25 3PZ -0.00306 -0.00124 0.00023 0.00004 -0.00012 26 4 H 1S -0.02213 -0.03572 0.00248 -0.00306 0.00307 27 2S -0.03572 -0.03165 0.00282 -0.00124 0.00119 28 3PX 0.00248 0.00282 -0.00003 0.00004 -0.00010 29 3PY 0.00307 0.00119 -0.00010 -0.00012 0.00020 30 3PZ -0.00306 -0.00124 0.00004 0.00023 -0.00012 31 5 C 1S -0.00758 -0.00749 0.00008 0.00008 0.00015 32 2S 0.01738 0.01902 -0.00022 -0.00022 -0.00021 33 2PX 0.02491 0.03834 -0.00011 0.00024 0.00026 34 2PY 0.02491 0.03834 0.00024 -0.00011 0.00026 35 2PZ -0.00649 -0.00081 0.00025 0.00025 -0.00007 36 3S 0.03877 0.03447 -0.00068 -0.00068 -0.00028 37 3PX 0.01166 0.01656 -0.00016 0.00024 0.00012 38 3PY 0.01166 0.01656 0.00024 -0.00016 0.00012 39 3PZ -0.00845 -0.00178 0.00036 0.00036 -0.00008 40 4XX -0.00107 -0.00091 -0.00001 -0.00001 -0.00003 41 4YY -0.00107 -0.00091 -0.00001 -0.00001 -0.00003 42 4ZZ 0.00075 0.00040 0.00002 0.00002 0.00008 43 4XY -0.00157 -0.00114 -0.00002 -0.00002 -0.00007 44 4XZ -0.00217 -0.00298 0.00001 -0.00002 -0.00003 45 4YZ -0.00217 -0.00298 -0.00002 0.00001 -0.00003 46 6 H 1S 0.00529 0.00727 0.00009 -0.00002 0.00002 47 2S -0.00071 0.00009 0.00001 0.00026 0.00017 48 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 49 3PY 0.00005 0.00017 0.00000 0.00002 0.00002 50 3PZ -0.00023 -0.00024 0.00000 0.00001 0.00001 51 7 H 1S -0.01585 -0.02633 -0.00023 -0.00023 -0.00042 52 2S -0.02633 -0.03199 0.00000 0.00000 -0.00049 53 3PX 0.00023 0.00000 -0.00001 -0.00001 0.00000 54 3PY 0.00023 0.00000 -0.00001 -0.00001 0.00000 55 3PZ -0.00042 -0.00049 0.00000 0.00000 -0.00001 56 8 H 1S 0.00529 0.00727 -0.00002 0.00009 0.00002 57 2S -0.00071 0.00009 0.00026 0.00001 0.00017 58 3PX 0.00005 0.00017 0.00002 0.00000 0.00002 59 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 60 3PZ -0.00023 -0.00024 0.00001 0.00000 0.00001 61 9 C 1S 0.00377 0.00094 -0.00024 -0.00007 0.00016 62 2S -0.00864 -0.00413 0.00031 0.00047 -0.00014 63 2PX -0.00229 0.00570 0.00025 -0.00038 -0.00074 64 2PY -0.01607 -0.00218 0.00054 0.00042 -0.00041 65 2PZ -0.00448 -0.00949 -0.00009 0.00098 0.00075 66 3S -0.01852 -0.01052 0.00030 0.00122 -0.00017 67 3PX -0.00009 0.00376 0.00026 -0.00020 -0.00033 68 3PY -0.01052 -0.00247 0.00046 0.00027 -0.00019 69 3PZ 0.00307 -0.00087 -0.00016 0.00042 0.00037 70 4XX 0.00101 0.00097 0.00002 0.00003 0.00007 71 4YY -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 72 4ZZ -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 73 4XY 0.00161 0.00140 -0.00004 -0.00010 -0.00005 74 4XZ 0.00025 -0.00075 -0.00001 -0.00006 0.00001 75 4YZ -0.00025 -0.00100 -0.00004 -0.00005 -0.00001 76 10 H 1S 0.00529 -0.00071 -0.00023 -0.00045 -0.00005 77 2S 0.00727 0.00009 -0.00024 -0.00078 -0.00017 78 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00002 79 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 81 11 H 1S -0.00384 0.00768 0.00036 -0.00016 -0.00066 82 2S 0.00768 0.01404 0.00000 -0.00033 -0.00039 83 3PX 0.00036 0.00000 -0.00001 0.00000 0.00002 84 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 85 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 86 12 H 1S -0.00145 -0.00345 0.00008 0.00030 0.00019 87 2S -0.00345 -0.00454 0.00024 0.00014 0.00022 88 3PX 0.00008 0.00024 0.00000 -0.00002 -0.00001 89 3PY -0.00030 -0.00014 0.00002 0.00001 0.00000 90 3PZ -0.00019 -0.00022 0.00001 0.00000 0.00002 91 13 C 1S 0.00377 0.00094 -0.00007 -0.00024 0.00016 92 2S -0.00864 -0.00413 0.00047 0.00031 -0.00014 93 2PX -0.01607 -0.00218 0.00042 0.00054 -0.00041 94 2PY -0.00229 0.00570 -0.00038 0.00025 -0.00074 95 2PZ -0.00448 -0.00949 0.00098 -0.00009 0.00075 96 3S -0.01852 -0.01052 0.00122 0.00030 -0.00017 97 3PX -0.01052 -0.00247 0.00027 0.00046 -0.00019 98 3PY -0.00009 0.00376 -0.00020 0.00026 -0.00033 99 3PZ 0.00307 -0.00087 0.00042 -0.00016 0.00037 100 4XX -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 101 4YY 0.00101 0.00097 0.00003 0.00002 0.00007 102 4ZZ -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 103 4XY 0.00161 0.00140 -0.00010 -0.00004 -0.00005 104 4XZ -0.00025 -0.00100 -0.00005 -0.00004 -0.00001 105 4YZ 0.00025 -0.00075 -0.00006 -0.00001 0.00001 106 14 H 1S -0.00145 -0.00345 0.00030 0.00008 0.00019 107 2S -0.00345 -0.00454 0.00014 0.00024 0.00022 108 3PX -0.00030 -0.00014 0.00001 0.00002 0.00000 109 3PY 0.00008 0.00024 -0.00002 0.00000 -0.00001 110 3PZ -0.00019 -0.00022 0.00000 0.00001 0.00002 111 15 H 1S -0.00384 0.00768 -0.00016 0.00036 -0.00066 112 2S 0.00768 0.01404 -0.00033 0.00000 -0.00039 113 3PX 0.00066 0.00039 0.00000 -0.00002 0.00002 114 3PY 0.00036 0.00000 0.00000 -0.00001 0.00002 115 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 116 16 H 1S 0.00529 -0.00071 -0.00045 -0.00023 -0.00005 117 2S 0.00727 0.00009 -0.00078 -0.00024 -0.00017 118 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00002 120 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 121 17 N 1S 0.00746 0.00522 0.00038 0.00038 0.00037 122 2S -0.01947 -0.01253 -0.00049 -0.00049 -0.00090 123 2PX -0.03041 -0.04534 -0.00157 -0.00118 -0.00151 124 2PY -0.03041 -0.04534 -0.00118 -0.00157 -0.00151 125 2PZ 0.00014 0.00421 -0.00161 -0.00161 -0.00181 126 3S -0.03826 -0.02080 -0.00001 -0.00001 -0.00187 127 3PX -0.01888 -0.02474 -0.00069 -0.00066 -0.00117 128 3PY -0.01888 -0.02474 -0.00066 -0.00069 -0.00117 129 3PZ -0.01091 -0.00353 -0.00057 -0.00057 -0.00132 130 4XX 0.00356 0.00208 0.00004 -0.00020 0.00006 131 4YY 0.00356 0.00208 -0.00020 0.00004 0.00006 132 4ZZ -0.00493 -0.00308 0.00012 0.00012 -0.00001 133 4XY 0.00664 0.00409 -0.00026 -0.00026 0.00005 134 4XZ -0.00150 -0.00305 0.00002 -0.00015 0.00008 135 4YZ -0.00150 -0.00305 -0.00015 0.00002 0.00008 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.13969 0.10133 23 3PX 0.00399 0.00180 0.00021 24 3PY -0.00564 -0.00316 -0.00013 0.00026 25 3PZ -0.00564 -0.00316 -0.00013 0.00012 0.00026 26 4 H 1S -0.02213 -0.03572 0.00307 -0.00306 0.00248 27 2S -0.03572 -0.03165 0.00119 -0.00124 0.00282 28 3PX -0.00306 -0.00124 -0.00012 0.00023 0.00004 29 3PY 0.00307 0.00119 0.00020 -0.00012 -0.00010 30 3PZ 0.00248 0.00282 -0.00010 0.00004 -0.00003 31 5 C 1S 0.00377 0.00094 0.00016 -0.00007 -0.00024 32 2S -0.00864 -0.00413 -0.00014 0.00047 0.00031 33 2PX -0.00448 -0.00949 0.00075 0.00098 -0.00009 34 2PY -0.01607 -0.00218 -0.00041 0.00042 0.00054 35 2PZ -0.00229 0.00570 -0.00074 -0.00038 0.00025 36 3S -0.01852 -0.01052 -0.00017 0.00122 0.00030 37 3PX 0.00307 -0.00087 0.00037 0.00042 -0.00016 38 3PY -0.01052 -0.00247 -0.00019 0.00027 0.00046 39 3PZ -0.00009 0.00376 -0.00033 -0.00020 0.00026 40 4XX -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 41 4YY -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 42 4ZZ 0.00101 0.00097 0.00007 0.00003 0.00002 43 4XY -0.00025 -0.00100 -0.00001 -0.00005 -0.00004 44 4XZ 0.00025 -0.00075 0.00001 -0.00006 -0.00001 45 4YZ 0.00161 0.00140 -0.00005 -0.00010 -0.00004 46 6 H 1S -0.00384 0.00768 -0.00066 -0.00016 0.00036 47 2S 0.00768 0.01404 -0.00039 -0.00033 0.00000 48 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 49 3PY 0.00066 0.00039 0.00002 0.00000 -0.00002 50 3PZ 0.00036 0.00000 0.00002 0.00000 -0.00001 51 7 H 1S 0.00529 -0.00071 -0.00005 -0.00045 -0.00023 52 2S 0.00727 0.00009 -0.00017 -0.00078 -0.00024 53 3PX 0.00002 -0.00026 0.00002 0.00001 -0.00001 54 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00002 0.00017 -0.00002 -0.00001 0.00001 56 8 H 1S -0.00145 -0.00345 0.00019 0.00030 0.00008 57 2S -0.00345 -0.00454 0.00022 0.00014 0.00024 58 3PX -0.00019 -0.00022 0.00002 0.00000 0.00001 59 3PY -0.00030 -0.00014 0.00000 0.00001 0.00002 60 3PZ 0.00008 0.00024 -0.00001 -0.00002 0.00000 61 9 C 1S -0.00758 -0.00749 0.00015 0.00008 0.00008 62 2S 0.01738 0.01902 -0.00021 -0.00022 -0.00022 63 2PX -0.00649 -0.00081 -0.00007 0.00025 0.00025 64 2PY 0.02491 0.03834 0.00026 -0.00011 0.00024 65 2PZ 0.02491 0.03834 0.00026 0.00024 -0.00011 66 3S 0.03877 0.03447 -0.00028 -0.00068 -0.00068 67 3PX -0.00845 -0.00178 -0.00008 0.00036 0.00036 68 3PY 0.01166 0.01656 0.00012 -0.00016 0.00024 69 3PZ 0.01166 0.01656 0.00012 0.00024 -0.00016 70 4XX 0.00075 0.00040 0.00008 0.00002 0.00002 71 4YY -0.00107 -0.00091 -0.00003 -0.00001 -0.00001 72 4ZZ -0.00107 -0.00091 -0.00003 -0.00001 -0.00001 73 4XY -0.00217 -0.00298 -0.00003 0.00001 -0.00002 74 4XZ -0.00217 -0.00298 -0.00003 -0.00002 0.00001 75 4YZ -0.00157 -0.00114 -0.00007 -0.00002 -0.00002 76 10 H 1S -0.01585 -0.02633 -0.00042 -0.00023 -0.00023 77 2S -0.02633 -0.03199 -0.00049 0.00000 0.00000 78 3PX -0.00042 -0.00049 -0.00001 0.00000 0.00000 79 3PY 0.00023 0.00000 0.00000 -0.00001 -0.00001 80 3PZ 0.00023 0.00000 0.00000 -0.00001 -0.00001 81 11 H 1S 0.00529 0.00727 0.00002 -0.00002 0.00009 82 2S -0.00071 0.00009 0.00017 0.00026 0.00001 83 3PX -0.00023 -0.00024 0.00001 0.00001 0.00000 84 3PY 0.00005 0.00017 0.00002 0.00002 0.00000 85 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 86 12 H 1S 0.00529 0.00727 0.00002 0.00009 -0.00002 87 2S -0.00071 0.00009 0.00017 0.00001 0.00026 88 3PX -0.00023 -0.00024 0.00001 0.00000 0.00001 89 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 90 3PZ 0.00005 0.00017 0.00002 0.00000 0.00002 91 13 C 1S 0.00377 0.00094 0.00016 -0.00024 -0.00007 92 2S -0.00864 -0.00413 -0.00014 0.00031 0.00047 93 2PX -0.00448 -0.00949 0.00075 -0.00009 0.00098 94 2PY -0.00229 0.00570 -0.00074 0.00025 -0.00038 95 2PZ -0.01607 -0.00218 -0.00041 0.00054 0.00042 96 3S -0.01852 -0.01052 -0.00017 0.00030 0.00122 97 3PX 0.00307 -0.00087 0.00037 -0.00016 0.00042 98 3PY -0.00009 0.00376 -0.00033 0.00026 -0.00020 99 3PZ -0.01052 -0.00247 -0.00019 0.00046 0.00027 100 4XX -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 101 4YY 0.00101 0.00097 0.00007 0.00002 0.00003 102 4ZZ -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 103 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 104 4XZ -0.00025 -0.00100 -0.00001 -0.00004 -0.00005 105 4YZ 0.00161 0.00140 -0.00005 -0.00004 -0.00010 106 14 H 1S -0.00384 0.00768 -0.00066 0.00036 -0.00016 107 2S 0.00768 0.01404 -0.00039 0.00000 -0.00033 108 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 109 3PY 0.00036 0.00000 0.00002 -0.00001 0.00000 110 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 111 15 H 1S -0.00145 -0.00345 0.00019 0.00008 0.00030 112 2S -0.00345 -0.00454 0.00022 0.00024 0.00014 113 3PX -0.00019 -0.00022 0.00002 0.00001 0.00000 114 3PY 0.00008 0.00024 -0.00001 0.00000 -0.00002 115 3PZ -0.00030 -0.00014 0.00000 0.00002 0.00001 116 16 H 1S 0.00529 -0.00071 -0.00005 -0.00023 -0.00045 117 2S 0.00727 0.00009 -0.00017 -0.00024 -0.00078 118 3PX 0.00002 -0.00026 0.00002 -0.00001 0.00001 119 3PY 0.00002 0.00017 -0.00002 0.00001 -0.00001 120 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00746 0.00522 0.00037 0.00038 0.00038 122 2S -0.01947 -0.01253 -0.00090 -0.00049 -0.00049 123 2PX 0.00014 0.00421 -0.00181 -0.00161 -0.00161 124 2PY -0.03041 -0.04534 -0.00151 -0.00157 -0.00118 125 2PZ -0.03041 -0.04534 -0.00151 -0.00118 -0.00157 126 3S -0.03826 -0.02080 -0.00187 -0.00001 -0.00001 127 3PX -0.01091 -0.00353 -0.00132 -0.00057 -0.00057 128 3PY -0.01888 -0.02474 -0.00117 -0.00069 -0.00066 129 3PZ -0.01888 -0.02474 -0.00117 -0.00066 -0.00069 130 4XX -0.00493 -0.00308 -0.00001 0.00012 0.00012 131 4YY 0.00356 0.00208 0.00006 0.00004 -0.00020 132 4ZZ 0.00356 0.00208 0.00006 -0.00020 0.00004 133 4XY -0.00150 -0.00305 0.00008 0.00002 -0.00015 134 4XZ -0.00150 -0.00305 0.00008 -0.00015 0.00002 135 4YZ 0.00664 0.00409 0.00005 -0.00026 -0.00026 26 27 28 29 30 26 4 H 1S 0.21393 27 2S 0.13969 0.10133 28 3PX -0.00564 -0.00316 0.00026 29 3PY 0.00399 0.00180 -0.00013 0.00021 30 3PZ -0.00564 -0.00316 0.00012 -0.00013 0.00026 31 5 C 1S 0.00377 0.00094 -0.00007 0.00016 -0.00024 32 2S -0.00864 -0.00413 0.00047 -0.00014 0.00031 33 2PX -0.01607 -0.00218 0.00042 -0.00041 0.00054 34 2PY -0.00448 -0.00949 0.00098 0.00075 -0.00009 35 2PZ -0.00229 0.00570 -0.00038 -0.00074 0.00025 36 3S -0.01852 -0.01052 0.00122 -0.00017 0.00030 37 3PX -0.01052 -0.00247 0.00027 -0.00019 0.00046 38 3PY 0.00307 -0.00087 0.00042 0.00037 -0.00016 39 3PZ -0.00009 0.00376 -0.00020 -0.00033 0.00026 40 4XX -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 41 4YY -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 42 4ZZ 0.00101 0.00097 0.00003 0.00007 0.00002 43 4XY -0.00025 -0.00100 -0.00005 -0.00001 -0.00004 44 4XZ 0.00161 0.00140 -0.00010 -0.00005 -0.00004 45 4YZ 0.00025 -0.00075 -0.00006 0.00001 -0.00001 46 6 H 1S -0.00145 -0.00345 0.00030 0.00019 0.00008 47 2S -0.00345 -0.00454 0.00014 0.00022 0.00024 48 3PX -0.00030 -0.00014 0.00001 0.00000 0.00002 49 3PY -0.00019 -0.00022 0.00000 0.00002 0.00001 50 3PZ 0.00008 0.00024 -0.00002 -0.00001 0.00000 51 7 H 1S 0.00529 -0.00071 -0.00045 -0.00005 -0.00023 52 2S 0.00727 0.00009 -0.00078 -0.00017 -0.00024 53 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 54 3PY 0.00002 -0.00026 0.00001 0.00002 -0.00001 55 3PZ 0.00002 0.00017 -0.00001 -0.00002 0.00001 56 8 H 1S -0.00384 0.00768 -0.00016 -0.00066 0.00036 57 2S 0.00768 0.01404 -0.00033 -0.00039 0.00000 58 3PX 0.00066 0.00039 0.00000 0.00002 -0.00002 59 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 60 3PZ 0.00036 0.00000 0.00000 0.00002 -0.00001 61 9 C 1S 0.00377 0.00094 -0.00024 0.00016 -0.00007 62 2S -0.00864 -0.00413 0.00031 -0.00014 0.00047 63 2PX -0.00229 0.00570 0.00025 -0.00074 -0.00038 64 2PY -0.00448 -0.00949 -0.00009 0.00075 0.00098 65 2PZ -0.01607 -0.00218 0.00054 -0.00041 0.00042 66 3S -0.01852 -0.01052 0.00030 -0.00017 0.00122 67 3PX -0.00009 0.00376 0.00026 -0.00033 -0.00020 68 3PY 0.00307 -0.00087 -0.00016 0.00037 0.00042 69 3PZ -0.01052 -0.00247 0.00046 -0.00019 0.00027 70 4XX 0.00101 0.00097 0.00002 0.00007 0.00003 71 4YY -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 72 4ZZ -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 73 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 74 4XZ 0.00161 0.00140 -0.00004 -0.00005 -0.00010 75 4YZ -0.00025 -0.00100 -0.00004 -0.00001 -0.00005 76 10 H 1S 0.00529 -0.00071 -0.00023 -0.00005 -0.00045 77 2S 0.00727 0.00009 -0.00024 -0.00017 -0.00078 78 3PX 0.00002 0.00017 0.00001 -0.00002 -0.00001 79 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 80 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 81 11 H 1S -0.00145 -0.00345 0.00008 0.00019 0.00030 82 2S -0.00345 -0.00454 0.00024 0.00022 0.00014 83 3PX 0.00008 0.00024 0.00000 -0.00001 -0.00002 84 3PY -0.00019 -0.00022 0.00001 0.00002 0.00000 85 3PZ -0.00030 -0.00014 0.00002 0.00000 0.00001 86 12 H 1S -0.00384 0.00768 0.00036 -0.00066 -0.00016 87 2S 0.00768 0.01404 0.00000 -0.00039 -0.00033 88 3PX 0.00036 0.00000 -0.00001 0.00002 0.00000 89 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 90 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 91 13 C 1S -0.00758 -0.00749 0.00008 0.00015 0.00008 92 2S 0.01738 0.01902 -0.00022 -0.00021 -0.00022 93 2PX 0.02491 0.03834 -0.00011 0.00026 0.00024 94 2PY -0.00649 -0.00081 0.00025 -0.00007 0.00025 95 2PZ 0.02491 0.03834 0.00024 0.00026 -0.00011 96 3S 0.03877 0.03447 -0.00068 -0.00028 -0.00068 97 3PX 0.01166 0.01656 -0.00016 0.00012 0.00024 98 3PY -0.00845 -0.00178 0.00036 -0.00008 0.00036 99 3PZ 0.01166 0.01656 0.00024 0.00012 -0.00016 100 4XX -0.00107 -0.00091 -0.00001 -0.00003 -0.00001 101 4YY 0.00075 0.00040 0.00002 0.00008 0.00002 102 4ZZ -0.00107 -0.00091 -0.00001 -0.00003 -0.00001 103 4XY -0.00217 -0.00298 0.00001 -0.00003 -0.00002 104 4XZ -0.00157 -0.00114 -0.00002 -0.00007 -0.00002 105 4YZ -0.00217 -0.00298 -0.00002 -0.00003 0.00001 106 14 H 1S 0.00529 0.00727 0.00009 0.00002 -0.00002 107 2S -0.00071 0.00009 0.00001 0.00017 0.00026 108 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 109 3PY -0.00023 -0.00024 0.00000 0.00001 0.00001 110 3PZ 0.00005 0.00017 0.00000 0.00002 0.00002 111 15 H 1S 0.00529 0.00727 -0.00002 0.00002 0.00009 112 2S -0.00071 0.00009 0.00026 0.00017 0.00001 113 3PX 0.00005 0.00017 0.00002 0.00002 0.00000 114 3PY -0.00023 -0.00024 0.00001 0.00001 0.00000 115 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 116 16 H 1S -0.01585 -0.02633 -0.00023 -0.00042 -0.00023 117 2S -0.02633 -0.03199 0.00000 -0.00049 0.00000 118 3PX 0.00023 0.00000 -0.00001 0.00000 -0.00001 119 3PY -0.00042 -0.00049 0.00000 -0.00001 0.00000 120 3PZ 0.00023 0.00000 -0.00001 0.00000 -0.00001 121 17 N 1S 0.00746 0.00522 0.00038 0.00037 0.00038 122 2S -0.01947 -0.01253 -0.00049 -0.00090 -0.00049 123 2PX -0.03041 -0.04534 -0.00157 -0.00151 -0.00118 124 2PY 0.00014 0.00421 -0.00161 -0.00181 -0.00161 125 2PZ -0.03041 -0.04534 -0.00118 -0.00151 -0.00157 126 3S -0.03826 -0.02080 -0.00001 -0.00187 -0.00001 127 3PX -0.01888 -0.02474 -0.00069 -0.00117 -0.00066 128 3PY -0.01091 -0.00353 -0.00057 -0.00132 -0.00057 129 3PZ -0.01888 -0.02474 -0.00066 -0.00117 -0.00069 130 4XX 0.00356 0.00208 0.00004 0.00006 -0.00020 131 4YY -0.00493 -0.00308 0.00012 -0.00001 0.00012 132 4ZZ 0.00356 0.00208 -0.00020 0.00006 0.00004 133 4XY -0.00150 -0.00305 0.00002 0.00008 -0.00015 134 4XZ 0.00664 0.00409 -0.00026 0.00005 -0.00026 135 4YZ -0.00150 -0.00305 -0.00015 0.00008 0.00002 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.05908 0.31572 33 2PX 0.00989 -0.01631 0.39268 34 2PY 0.00989 -0.01631 -0.04565 0.39268 35 2PZ -0.00989 0.01631 0.04565 0.04565 0.39268 36 3S -0.17760 0.28731 -0.04309 -0.04309 0.04309 37 3PX 0.00098 -0.00416 0.16216 -0.03886 0.03886 38 3PY 0.00098 -0.00416 -0.03886 0.16216 0.03886 39 3PZ -0.00098 0.00416 0.03886 0.03886 0.16216 40 4XX -0.01403 -0.00796 0.00397 -0.00053 0.00053 41 4YY -0.01403 -0.00796 -0.00053 0.00397 0.00053 42 4ZZ -0.01403 -0.00796 -0.00053 -0.00053 -0.00397 43 4XY 0.00003 -0.00028 0.00115 0.00115 -0.02167 44 4XZ -0.00003 0.00028 -0.00115 -0.02167 0.00115 45 4YZ -0.00003 0.00028 -0.02167 -0.00115 0.00115 46 6 H 1S -0.05842 0.11410 -0.15090 0.16924 0.15090 47 2S -0.01082 0.03058 -0.10989 0.12494 0.10989 48 3PX -0.00309 0.00580 0.00120 0.00473 0.00636 49 3PY 0.00368 -0.00660 0.00326 0.00196 -0.00326 50 3PZ 0.00309 -0.00580 0.00636 -0.00473 0.00120 51 7 H 1S -0.05842 0.11410 -0.15090 -0.15090 -0.16924 52 2S -0.01082 0.03058 -0.10989 -0.10989 -0.12494 53 3PX -0.00309 0.00580 0.00120 -0.00636 -0.00473 54 3PY -0.00309 0.00580 -0.00636 0.00120 -0.00473 55 3PZ -0.00368 0.00660 -0.00326 -0.00326 0.00196 56 8 H 1S -0.05842 0.11410 0.16924 -0.15090 0.15090 57 2S -0.01082 0.03058 0.12494 -0.10989 0.10989 58 3PX 0.00368 -0.00660 0.00196 0.00326 -0.00326 59 3PY -0.00309 0.00580 0.00473 0.00120 0.00636 60 3PZ 0.00309 -0.00580 -0.00473 0.00636 0.00120 61 9 C 1S -0.00341 0.00556 0.00827 -0.00334 -0.00827 62 2S 0.00556 -0.01313 -0.01909 0.00787 0.01909 63 2PX -0.00827 0.01909 0.01545 0.00396 -0.03941 64 2PY -0.00334 0.00787 -0.00396 -0.00851 0.00396 65 2PZ 0.00827 -0.01909 -0.03941 -0.00396 0.01545 66 3S 0.01192 -0.01697 -0.04000 0.03427 0.04000 67 3PX -0.00626 0.00953 0.00401 0.00333 -0.02794 68 3PY -0.00593 0.00970 -0.00312 0.00654 0.00312 69 3PZ 0.00626 -0.00953 -0.02794 -0.00333 0.00401 70 4XX -0.00065 0.00106 0.00240 0.00146 -0.00298 71 4YY 0.00002 -0.00070 -0.00320 -0.00298 0.00320 72 4ZZ -0.00065 0.00106 0.00298 0.00146 -0.00240 73 4XY -0.00093 0.00212 0.00267 0.00026 -0.00336 74 4XZ 0.00071 -0.00181 -0.00436 -0.00116 0.00436 75 4YZ 0.00093 -0.00212 -0.00336 -0.00026 0.00267 76 10 H 1S 0.00377 -0.00864 -0.00448 0.00229 0.01607 77 2S 0.00094 -0.00413 -0.00949 -0.00570 0.00218 78 3PX 0.00016 -0.00014 0.00075 0.00074 0.00041 79 3PY 0.00024 -0.00031 0.00009 0.00025 0.00054 80 3PZ 0.00007 -0.00047 -0.00098 -0.00038 0.00042 81 11 H 1S -0.00758 0.01738 0.02491 0.00649 -0.02491 82 2S -0.00749 0.01902 0.03834 0.00081 -0.03834 83 3PX 0.00008 -0.00022 -0.00011 -0.00025 -0.00024 84 3PY -0.00015 0.00021 -0.00026 -0.00007 0.00026 85 3PZ -0.00008 0.00022 -0.00024 0.00025 -0.00011 86 12 H 1S 0.00377 -0.00864 -0.01607 0.00229 0.00448 87 2S 0.00094 -0.00413 -0.00218 -0.00570 0.00949 88 3PX -0.00007 0.00047 0.00042 0.00038 -0.00098 89 3PY 0.00024 -0.00031 -0.00054 0.00025 -0.00009 90 3PZ -0.00016 0.00014 0.00041 -0.00074 0.00075 91 13 C 1S -0.00341 0.00556 -0.00334 0.00827 -0.00827 92 2S 0.00556 -0.01313 0.00787 -0.01909 0.01909 93 2PX -0.00334 0.00787 -0.00851 -0.00396 0.00396 94 2PY -0.00827 0.01909 0.00396 0.01545 -0.03941 95 2PZ 0.00827 -0.01909 -0.00396 -0.03941 0.01545 96 3S 0.01192 -0.01697 0.03427 -0.04000 0.04000 97 3PX -0.00593 0.00970 0.00654 -0.00312 0.00312 98 3PY -0.00626 0.00953 0.00333 0.00401 -0.02794 99 3PZ 0.00626 -0.00953 -0.00333 -0.02794 0.00401 100 4XX 0.00002 -0.00070 -0.00298 -0.00320 0.00320 101 4YY -0.00065 0.00106 0.00146 0.00240 -0.00298 102 4ZZ -0.00065 0.00106 0.00146 0.00298 -0.00240 103 4XY -0.00093 0.00212 0.00026 0.00267 -0.00336 104 4XZ 0.00093 -0.00212 -0.00026 -0.00336 0.00267 105 4YZ 0.00071 -0.00181 -0.00116 -0.00436 0.00436 106 14 H 1S 0.00377 -0.00864 0.00229 -0.01607 0.00448 107 2S 0.00094 -0.00413 -0.00570 -0.00218 0.00949 108 3PX 0.00024 -0.00031 0.00025 -0.00054 -0.00009 109 3PY -0.00007 0.00047 0.00038 0.00042 -0.00098 110 3PZ -0.00016 0.00014 -0.00074 0.00041 0.00075 111 15 H 1S -0.00758 0.01738 0.00649 0.02491 -0.02491 112 2S -0.00749 0.01902 0.00081 0.03834 -0.03834 113 3PX -0.00015 0.00021 -0.00007 -0.00026 0.00026 114 3PY 0.00008 -0.00022 -0.00025 -0.00011 -0.00024 115 3PZ -0.00008 0.00022 0.00025 -0.00024 -0.00011 116 16 H 1S 0.00377 -0.00864 0.00229 -0.00448 0.01607 117 2S 0.00094 -0.00413 -0.00570 -0.00949 0.00218 118 3PX 0.00024 -0.00031 0.00025 0.00009 0.00054 119 3PY 0.00016 -0.00014 0.00074 0.00075 0.00041 120 3PZ 0.00007 -0.00047 -0.00038 -0.00098 0.00042 121 17 N 1S 0.00668 -0.01105 -0.03003 -0.03003 0.03003 122 2S -0.00964 0.01515 0.06608 0.06608 -0.06608 123 2PX 0.03323 -0.06747 -0.11265 -0.11479 0.11479 124 2PY 0.03323 -0.06747 -0.11479 -0.11265 0.11479 125 2PZ -0.03323 0.06747 0.11479 0.11479 -0.11265 126 3S 0.00460 -0.01274 0.08958 0.08958 -0.08958 127 3PX 0.01284 -0.02772 -0.05808 -0.07259 0.07259 128 3PY 0.01284 -0.02772 -0.07259 -0.05808 0.07259 129 3PZ -0.01284 0.02772 0.07259 0.07259 -0.05808 130 4XX -0.00055 0.00066 -0.00954 0.00282 -0.00282 131 4YY -0.00055 0.00066 0.00282 -0.00954 -0.00282 132 4ZZ -0.00055 0.00066 0.00282 0.00282 0.00954 133 4XY -0.00381 0.00697 -0.00024 -0.00024 -0.00947 134 4XZ 0.00381 -0.00697 0.00024 -0.00947 -0.00024 135 4YZ 0.00381 -0.00697 -0.00947 0.00024 -0.00024 36 37 38 39 40 36 3S 0.29847 37 3PX -0.00739 0.07120 38 3PY -0.00739 -0.02228 0.07120 39 3PZ 0.00739 0.02228 0.02228 0.07120 40 4XX -0.00676 0.00132 -0.00037 0.00037 0.00056 41 4YY -0.00676 -0.00037 0.00132 0.00037 0.00021 42 4ZZ -0.00676 -0.00037 -0.00037 -0.00132 0.00021 43 4XY -0.00315 -0.00115 -0.00115 -0.00844 0.00009 44 4XZ 0.00315 0.00115 -0.00844 -0.00115 -0.00009 45 4YZ 0.00315 -0.00844 0.00115 -0.00115 -0.00004 46 6 H 1S 0.11620 -0.06141 0.08593 0.06141 -0.00366 47 2S 0.03284 -0.04543 0.06247 0.04543 -0.00128 48 3PX 0.00530 0.00059 0.00219 0.00290 -0.00012 49 3PY -0.00683 0.00101 0.00038 -0.00101 0.00017 50 3PZ -0.00530 0.00290 -0.00219 0.00059 0.00019 51 7 H 1S 0.11620 -0.06141 -0.06141 -0.08593 -0.00366 52 2S 0.03284 -0.04543 -0.04543 -0.06247 -0.00128 53 3PX 0.00530 0.00059 -0.00290 -0.00219 -0.00012 54 3PY 0.00530 -0.00290 0.00059 -0.00219 -0.00019 55 3PZ 0.00683 -0.00101 -0.00101 0.00038 -0.00017 56 8 H 1S 0.11620 0.08593 -0.06141 0.06141 -0.00115 57 2S 0.03284 0.06247 -0.04543 0.04543 -0.00008 58 3PX -0.00683 0.00038 0.00101 -0.00101 0.00015 59 3PY 0.00530 0.00219 0.00059 0.00290 -0.00008 60 3PZ -0.00530 -0.00219 0.00290 0.00059 0.00008 61 9 C 1S 0.01192 0.00626 -0.00593 -0.00626 -0.00065 62 2S -0.01697 -0.00953 0.00970 0.00953 0.00106 63 2PX 0.04000 0.00401 0.00312 -0.02794 -0.00240 64 2PY 0.03427 -0.00333 0.00654 0.00333 0.00146 65 2PZ -0.04000 -0.02794 -0.00312 0.00401 0.00298 66 3S -0.01410 -0.01465 0.02243 0.01465 0.00004 67 3PX 0.01465 -0.00163 0.00142 -0.01497 -0.00091 68 3PY 0.02243 -0.00142 0.00811 0.00142 0.00014 69 3PZ -0.01465 -0.01497 -0.00142 -0.00163 0.00064 70 4XX 0.00004 0.00091 0.00014 -0.00064 -0.00015 71 4YY 0.00051 -0.00095 -0.00102 0.00095 -0.00003 72 4ZZ 0.00004 0.00064 0.00014 -0.00091 0.00016 73 4XY 0.00361 0.00164 0.00017 -0.00178 -0.00011 74 4XZ -0.00133 -0.00106 -0.00032 0.00106 -0.00016 75 4YZ -0.00361 -0.00178 -0.00017 0.00164 0.00031 76 10 H 1S -0.01852 0.00307 0.00009 0.01052 -0.00010 77 2S -0.01052 -0.00087 -0.00376 0.00247 -0.00006 78 3PX -0.00017 0.00037 0.00033 0.00019 -0.00003 79 3PY -0.00030 0.00016 0.00026 0.00046 0.00002 80 3PZ -0.00122 -0.00042 -0.00020 0.00027 0.00003 81 11 H 1S 0.03877 0.01166 0.00845 -0.01166 -0.00107 82 2S 0.03447 0.01656 0.00178 -0.01656 -0.00091 83 3PX -0.00068 -0.00016 -0.00036 -0.00024 -0.00001 84 3PY 0.00028 -0.00012 -0.00008 0.00012 0.00003 85 3PZ 0.00068 -0.00024 0.00036 -0.00016 0.00001 86 12 H 1S -0.01852 -0.01052 0.00009 -0.00307 -0.00036 87 2S -0.01052 -0.00247 -0.00376 0.00087 -0.00070 88 3PX 0.00122 0.00027 0.00020 -0.00042 -0.00004 89 3PY -0.00030 -0.00046 0.00026 -0.00016 0.00003 90 3PZ 0.00017 0.00019 -0.00033 0.00037 0.00004 91 13 C 1S 0.01192 -0.00593 0.00626 -0.00626 0.00002 92 2S -0.01697 0.00970 -0.00953 0.00953 -0.00070 93 2PX 0.03427 0.00654 -0.00333 0.00333 -0.00298 94 2PY 0.04000 0.00312 0.00401 -0.02794 0.00320 95 2PZ -0.04000 -0.00312 -0.02794 0.00401 -0.00320 96 3S -0.01410 0.02243 -0.01465 0.01465 0.00051 97 3PX 0.02243 0.00811 -0.00142 0.00142 -0.00102 98 3PY 0.01465 0.00142 -0.00163 -0.01497 0.00095 99 3PZ -0.01465 -0.00142 -0.01497 -0.00163 -0.00095 100 4XX 0.00051 -0.00102 -0.00095 0.00095 0.00011 101 4YY 0.00004 0.00014 0.00091 -0.00064 -0.00003 102 4ZZ 0.00004 0.00014 0.00064 -0.00091 -0.00003 103 4XY 0.00361 0.00017 0.00164 -0.00178 0.00016 104 4XZ -0.00361 -0.00017 -0.00178 0.00164 -0.00016 105 4YZ -0.00133 -0.00032 -0.00106 0.00106 0.00031 106 14 H 1S -0.01852 0.00009 -0.01052 -0.00307 0.00101 107 2S -0.01052 -0.00376 -0.00247 0.00087 0.00097 108 3PX -0.00030 0.00026 -0.00046 -0.00016 -0.00002 109 3PY 0.00122 0.00020 0.00027 -0.00042 0.00003 110 3PZ 0.00017 -0.00033 0.00019 0.00037 -0.00007 111 15 H 1S 0.03877 0.00845 0.01166 -0.01166 0.00075 112 2S 0.03447 0.00178 0.01656 -0.01656 0.00040 113 3PX 0.00028 -0.00008 -0.00012 0.00012 -0.00008 114 3PY -0.00068 -0.00036 -0.00016 -0.00024 0.00002 115 3PZ 0.00068 0.00036 -0.00024 -0.00016 -0.00002 116 16 H 1S -0.01852 0.00009 0.00307 0.01052 0.00101 117 2S -0.01052 -0.00376 -0.00087 0.00247 0.00097 118 3PX -0.00030 0.00026 0.00016 0.00046 -0.00002 119 3PY -0.00017 0.00033 0.00037 0.00019 0.00007 120 3PZ -0.00122 -0.00020 -0.00042 0.00027 -0.00003 121 17 N 1S 0.02245 -0.00114 -0.00114 0.00114 -0.00055 122 2S -0.05583 0.00268 0.00268 -0.00268 0.00176 123 2PX -0.03413 -0.04485 -0.02966 0.02966 0.00955 124 2PY -0.03413 -0.02966 -0.04485 0.02966 -0.00298 125 2PZ 0.03413 0.02966 0.02966 -0.04485 0.00298 126 3S -0.09905 0.00502 0.00502 -0.00502 0.00289 127 3PX -0.00659 -0.02227 -0.01932 0.01932 0.00544 128 3PY -0.00659 -0.01932 -0.02227 0.01932 -0.00209 129 3PZ 0.00659 0.01932 0.01932 -0.02227 0.00209 130 4XX 0.00178 -0.00441 0.00207 -0.00207 -0.00014 131 4YY 0.00178 0.00207 -0.00441 -0.00207 0.00000 132 4ZZ 0.00178 0.00207 0.00207 0.00441 0.00000 133 4XY 0.00741 -0.00040 -0.00040 -0.00426 -0.00009 134 4XZ -0.00741 0.00040 -0.00426 -0.00040 0.00009 135 4YZ -0.00741 -0.00426 0.00040 -0.00040 0.00029 41 42 43 44 45 41 4YY 0.00056 42 4ZZ 0.00021 0.00056 43 4XY 0.00009 0.00004 0.00150 44 4XZ -0.00004 -0.00009 -0.00028 0.00150 45 4YZ -0.00009 -0.00009 -0.00028 0.00028 0.00150 46 6 H 1S -0.00115 -0.00366 -0.00840 -0.00735 0.00840 47 2S -0.00008 -0.00128 -0.00645 -0.00586 0.00645 48 3PX -0.00008 -0.00019 -0.00029 -0.00024 -0.00007 49 3PY 0.00015 0.00017 0.00022 -0.00016 -0.00022 50 3PZ 0.00008 0.00012 -0.00007 0.00024 -0.00029 51 7 H 1S -0.00366 -0.00115 0.00735 0.00840 0.00840 52 2S -0.00128 -0.00008 0.00586 0.00645 0.00645 53 3PX -0.00019 -0.00008 0.00024 0.00029 -0.00007 54 3PY -0.00012 -0.00008 0.00024 -0.00007 0.00029 55 3PZ -0.00017 -0.00015 -0.00016 0.00022 0.00022 56 8 H 1S -0.00366 -0.00366 -0.00840 0.00840 -0.00735 57 2S -0.00128 -0.00128 -0.00645 0.00645 -0.00586 58 3PX 0.00017 0.00017 0.00022 -0.00022 -0.00016 59 3PY -0.00012 -0.00019 -0.00029 -0.00007 -0.00024 60 3PZ 0.00019 0.00012 -0.00007 -0.00029 0.00024 61 9 C 1S 0.00002 -0.00065 0.00093 0.00071 -0.00093 62 2S -0.00070 0.00106 -0.00212 -0.00181 0.00212 63 2PX 0.00320 -0.00298 0.00267 0.00436 -0.00336 64 2PY -0.00298 0.00146 -0.00026 -0.00116 0.00026 65 2PZ -0.00320 0.00240 -0.00336 -0.00436 0.00267 66 3S 0.00051 0.00004 -0.00361 -0.00133 0.00361 67 3PX 0.00095 -0.00064 0.00164 0.00106 -0.00178 68 3PY -0.00102 0.00014 -0.00017 -0.00032 0.00017 69 3PZ -0.00095 0.00091 -0.00178 -0.00106 0.00164 70 4XX -0.00003 0.00016 0.00011 -0.00016 -0.00031 71 4YY 0.00011 -0.00003 -0.00016 0.00031 0.00016 72 4ZZ -0.00003 -0.00015 0.00031 -0.00016 -0.00011 73 4XY 0.00016 -0.00031 0.00036 0.00029 -0.00006 74 4XZ 0.00031 -0.00016 -0.00029 0.00044 0.00029 75 4YZ -0.00016 0.00011 -0.00006 -0.00029 0.00036 76 10 H 1S 0.00101 -0.00036 -0.00025 0.00025 0.00161 77 2S 0.00097 -0.00070 0.00075 0.00100 0.00140 78 3PX 0.00007 -0.00004 -0.00001 0.00001 -0.00005 79 3PY -0.00002 0.00003 -0.00001 -0.00004 0.00004 80 3PZ -0.00003 0.00004 -0.00006 -0.00005 0.00010 81 11 H 1S 0.00075 -0.00107 0.00217 0.00157 -0.00217 82 2S 0.00040 -0.00091 0.00298 0.00114 -0.00298 83 3PX 0.00002 -0.00001 -0.00001 0.00002 -0.00002 84 3PY -0.00008 0.00003 -0.00003 -0.00007 0.00003 85 3PZ -0.00002 0.00001 -0.00002 -0.00002 -0.00001 86 12 H 1S 0.00101 -0.00010 -0.00161 0.00025 0.00025 87 2S 0.00097 -0.00006 -0.00140 0.00100 -0.00075 88 3PX 0.00003 -0.00003 0.00010 0.00005 -0.00006 89 3PY -0.00002 0.00002 -0.00004 -0.00004 0.00001 90 3PZ -0.00007 0.00003 -0.00005 -0.00001 -0.00001 91 13 C 1S -0.00065 -0.00065 0.00093 -0.00093 0.00071 92 2S 0.00106 0.00106 -0.00212 0.00212 -0.00181 93 2PX 0.00146 0.00146 -0.00026 0.00026 -0.00116 94 2PY -0.00240 -0.00298 0.00267 -0.00336 0.00436 95 2PZ 0.00298 0.00240 -0.00336 0.00267 -0.00436 96 3S 0.00004 0.00004 -0.00361 0.00361 -0.00133 97 3PX 0.00014 0.00014 -0.00017 0.00017 -0.00032 98 3PY -0.00091 -0.00064 0.00164 -0.00178 0.00106 99 3PZ 0.00064 0.00091 -0.00178 0.00164 -0.00106 100 4XX -0.00003 -0.00003 -0.00016 0.00016 0.00031 101 4YY -0.00015 0.00016 0.00011 -0.00031 -0.00016 102 4ZZ 0.00016 -0.00015 0.00031 -0.00011 -0.00016 103 4XY -0.00011 -0.00031 0.00036 -0.00006 0.00029 104 4XZ 0.00031 0.00011 -0.00006 0.00036 -0.00029 105 4YZ -0.00016 -0.00016 -0.00029 0.00029 0.00044 106 14 H 1S -0.00036 -0.00010 -0.00161 0.00025 0.00025 107 2S -0.00070 -0.00006 -0.00140 -0.00075 0.00100 108 3PX 0.00003 0.00002 -0.00004 0.00001 -0.00004 109 3PY -0.00004 -0.00003 0.00010 -0.00006 0.00005 110 3PZ 0.00004 0.00003 -0.00005 -0.00001 -0.00001 111 15 H 1S -0.00107 -0.00107 0.00217 -0.00217 0.00157 112 2S -0.00091 -0.00091 0.00298 -0.00298 0.00114 113 3PX 0.00003 0.00003 -0.00003 0.00003 -0.00007 114 3PY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 115 3PZ 0.00001 0.00001 -0.00002 -0.00001 -0.00002 116 16 H 1S -0.00010 -0.00036 -0.00025 0.00161 0.00025 117 2S -0.00006 -0.00070 0.00075 0.00140 0.00100 118 3PX 0.00002 0.00003 -0.00001 0.00004 -0.00004 119 3PY -0.00003 -0.00004 -0.00001 -0.00005 0.00001 120 3PZ 0.00003 0.00004 -0.00006 0.00010 -0.00005 121 17 N 1S -0.00055 -0.00055 -0.00417 0.00417 0.00417 122 2S 0.00176 0.00176 0.00939 -0.00939 -0.00939 123 2PX -0.00298 -0.00298 -0.00490 0.00490 0.01560 124 2PY 0.00955 -0.00298 -0.00490 0.01560 0.00490 125 2PZ 0.00298 -0.00955 0.01560 -0.00490 -0.00490 126 3S 0.00289 0.00289 0.01226 -0.01226 -0.01226 127 3PX -0.00209 -0.00209 -0.00316 0.00316 0.00870 128 3PY 0.00544 -0.00209 -0.00316 0.00870 0.00316 129 3PZ 0.00209 -0.00544 0.00870 -0.00316 -0.00316 130 4XX 0.00000 0.00000 -0.00005 0.00005 0.00042 131 4YY -0.00014 0.00000 -0.00005 0.00042 0.00005 132 4ZZ 0.00000 -0.00014 -0.00042 0.00005 0.00005 133 4XY -0.00009 -0.00029 0.00077 0.00004 0.00004 134 4XZ 0.00029 0.00009 0.00004 0.00077 -0.00004 135 4YZ 0.00009 0.00009 0.00004 -0.00004 0.00077 46 47 48 49 50 46 6 H 1S 0.21393 47 2S 0.13969 0.10133 48 3PX 0.00564 0.00316 0.00026 49 3PY -0.00399 -0.00180 -0.00013 0.00021 50 3PZ -0.00564 -0.00316 -0.00012 0.00013 0.00026 51 7 H 1S -0.02213 -0.03572 -0.00248 -0.00307 -0.00306 52 2S -0.03572 -0.03165 -0.00282 -0.00119 -0.00124 53 3PX -0.00248 -0.00282 -0.00003 -0.00010 -0.00004 54 3PY 0.00306 0.00124 0.00004 -0.00012 -0.00023 55 3PZ 0.00307 0.00119 0.00010 -0.00020 -0.00012 56 8 H 1S -0.02213 -0.03572 0.00306 -0.00307 0.00248 57 2S -0.03572 -0.03165 0.00124 -0.00119 0.00282 58 3PX -0.00307 -0.00119 -0.00012 0.00020 0.00010 59 3PY 0.00306 0.00124 0.00023 -0.00012 -0.00004 60 3PZ 0.00248 0.00282 -0.00004 0.00010 -0.00003 61 9 C 1S -0.00758 -0.00749 -0.00008 -0.00015 0.00008 62 2S 0.01738 0.01902 0.00022 0.00021 -0.00022 63 2PX -0.02491 -0.03834 -0.00011 0.00026 -0.00024 64 2PY 0.00649 0.00081 0.00025 -0.00007 -0.00025 65 2PZ 0.02491 0.03834 -0.00024 -0.00026 -0.00011 66 3S 0.03877 0.03447 0.00068 0.00028 -0.00068 67 3PX -0.01166 -0.01656 -0.00016 0.00012 -0.00024 68 3PY 0.00845 0.00178 0.00036 -0.00008 -0.00036 69 3PZ 0.01166 0.01656 -0.00024 -0.00012 -0.00016 70 4XX -0.00107 -0.00091 0.00001 0.00003 -0.00001 71 4YY 0.00075 0.00040 -0.00002 -0.00008 0.00002 72 4ZZ -0.00107 -0.00091 0.00001 0.00003 -0.00001 73 4XY -0.00217 -0.00298 -0.00001 0.00003 -0.00002 74 4XZ 0.00157 0.00114 -0.00002 -0.00007 0.00002 75 4YZ 0.00217 0.00298 -0.00002 -0.00003 -0.00001 76 10 H 1S 0.00529 0.00727 0.00002 -0.00002 0.00009 77 2S -0.00071 0.00009 -0.00026 -0.00017 0.00001 78 3PX -0.00005 -0.00017 0.00002 0.00002 0.00000 79 3PY 0.00023 0.00024 0.00001 0.00001 0.00000 80 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 81 11 H 1S -0.01585 -0.02633 0.00023 0.00042 -0.00023 82 2S -0.02633 -0.03199 0.00000 0.00049 0.00000 83 3PX -0.00023 0.00000 -0.00001 0.00000 0.00001 84 3PY 0.00042 0.00049 0.00000 -0.00001 0.00000 85 3PZ 0.00023 0.00000 0.00001 0.00000 -0.00001 86 12 H 1S 0.00529 0.00727 -0.00009 -0.00002 -0.00002 87 2S -0.00071 0.00009 -0.00001 -0.00017 0.00026 88 3PX -0.00045 -0.00078 0.00000 0.00001 -0.00001 89 3PY 0.00023 0.00024 0.00000 0.00001 -0.00001 90 3PZ 0.00005 0.00017 0.00000 -0.00002 0.00002 91 13 C 1S 0.00377 0.00094 0.00024 -0.00016 -0.00007 92 2S -0.00864 -0.00413 -0.00031 0.00014 0.00047 93 2PX 0.00229 -0.00570 0.00025 -0.00074 0.00038 94 2PY 0.00448 0.00949 -0.00009 0.00075 -0.00098 95 2PZ -0.01607 -0.00218 -0.00054 0.00041 0.00042 96 3S -0.01852 -0.01052 -0.00030 0.00017 0.00122 97 3PX 0.00009 -0.00376 0.00026 -0.00033 0.00020 98 3PY -0.00307 0.00087 -0.00016 0.00037 -0.00042 99 3PZ -0.01052 -0.00247 -0.00046 0.00019 0.00027 100 4XX 0.00101 0.00097 -0.00002 -0.00007 0.00003 101 4YY -0.00010 -0.00006 0.00002 0.00003 -0.00003 102 4ZZ -0.00036 -0.00070 0.00003 0.00004 -0.00004 103 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 104 4XZ -0.00161 -0.00140 -0.00004 -0.00005 0.00010 105 4YZ 0.00025 0.00100 -0.00004 -0.00001 0.00005 106 14 H 1S -0.00384 0.00768 -0.00036 0.00066 -0.00016 107 2S 0.00768 0.01404 0.00000 0.00039 -0.00033 108 3PX -0.00036 0.00000 -0.00001 0.00002 0.00000 109 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 110 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 111 15 H 1S 0.00529 -0.00071 0.00023 0.00005 -0.00045 112 2S 0.00727 0.00009 0.00024 0.00017 -0.00078 113 3PX -0.00002 -0.00017 0.00001 -0.00002 0.00001 114 3PY -0.00002 0.00026 -0.00001 0.00002 -0.00001 115 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 116 16 H 1S -0.00145 -0.00345 -0.00008 -0.00019 0.00030 117 2S -0.00345 -0.00454 -0.00024 -0.00022 0.00014 118 3PX -0.00008 -0.00024 0.00000 -0.00001 0.00002 119 3PY 0.00019 0.00022 0.00001 0.00002 0.00000 120 3PZ -0.00030 -0.00014 -0.00002 0.00000 0.00001 121 17 N 1S 0.00746 0.00522 -0.00038 -0.00037 0.00038 122 2S -0.01947 -0.01253 0.00049 0.00090 -0.00049 123 2PX 0.03041 0.04534 -0.00157 -0.00151 0.00118 124 2PY -0.00014 -0.00421 -0.00161 -0.00181 0.00161 125 2PZ -0.03041 -0.04534 0.00118 0.00151 -0.00157 126 3S -0.03826 -0.02080 0.00001 0.00187 -0.00001 127 3PX 0.01888 0.02474 -0.00069 -0.00117 0.00066 128 3PY 0.01091 0.00353 -0.00057 -0.00132 0.00057 129 3PZ -0.01888 -0.02474 0.00066 0.00117 -0.00069 130 4XX 0.00356 0.00208 -0.00004 -0.00006 -0.00020 131 4YY -0.00493 -0.00308 -0.00012 0.00001 0.00012 132 4ZZ 0.00356 0.00208 0.00020 -0.00006 0.00004 133 4XY -0.00150 -0.00305 -0.00002 -0.00008 -0.00015 134 4XZ -0.00664 -0.00409 -0.00026 0.00005 0.00026 135 4YZ 0.00150 0.00305 -0.00015 0.00008 -0.00002 51 52 53 54 55 51 7 H 1S 0.21393 52 2S 0.13969 0.10133 53 3PX 0.00564 0.00316 0.00026 54 3PY 0.00564 0.00316 0.00012 0.00026 55 3PZ 0.00399 0.00180 0.00013 0.00013 0.00021 56 8 H 1S -0.02213 -0.03572 0.00306 -0.00248 0.00307 57 2S -0.03572 -0.03165 0.00124 -0.00282 0.00119 58 3PX -0.00307 -0.00119 -0.00012 -0.00010 -0.00020 59 3PY -0.00248 -0.00282 0.00004 -0.00003 0.00010 60 3PZ -0.00306 -0.00124 -0.00023 -0.00004 -0.00012 61 9 C 1S 0.00377 0.00094 0.00007 0.00024 0.00016 62 2S -0.00864 -0.00413 -0.00047 -0.00031 -0.00014 63 2PX 0.01607 0.00218 0.00042 0.00054 0.00041 64 2PY 0.00229 -0.00570 -0.00038 0.00025 0.00074 65 2PZ -0.00448 -0.00949 -0.00098 0.00009 0.00075 66 3S -0.01852 -0.01052 -0.00122 -0.00030 -0.00017 67 3PX 0.01052 0.00247 0.00027 0.00046 0.00019 68 3PY 0.00009 -0.00376 -0.00020 0.00026 0.00033 69 3PZ 0.00307 -0.00087 -0.00042 0.00016 0.00037 70 4XX -0.00036 -0.00070 0.00004 0.00003 -0.00004 71 4YY 0.00101 0.00097 -0.00003 -0.00002 0.00007 72 4ZZ -0.00010 -0.00006 0.00003 0.00002 -0.00003 73 4XY 0.00161 0.00140 0.00010 0.00004 -0.00005 74 4XZ 0.00025 0.00100 -0.00005 -0.00004 0.00001 75 4YZ -0.00025 0.00075 -0.00006 -0.00001 -0.00001 76 10 H 1S -0.00384 0.00768 0.00016 -0.00036 -0.00066 77 2S 0.00768 0.01404 0.00033 0.00000 -0.00039 78 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 79 3PY -0.00036 0.00000 0.00000 -0.00001 -0.00002 80 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 81 11 H 1S 0.00529 -0.00071 0.00045 0.00023 -0.00005 82 2S 0.00727 0.00009 0.00078 0.00024 -0.00017 83 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 84 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00002 85 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 86 12 H 1S -0.00145 -0.00345 -0.00030 -0.00008 0.00019 87 2S -0.00345 -0.00454 -0.00014 -0.00024 0.00022 88 3PX 0.00030 0.00014 0.00001 0.00002 0.00000 89 3PY -0.00008 -0.00024 -0.00002 0.00000 0.00001 90 3PZ -0.00019 -0.00022 0.00000 -0.00001 0.00002 91 13 C 1S 0.00377 0.00094 0.00024 0.00007 0.00016 92 2S -0.00864 -0.00413 -0.00031 -0.00047 -0.00014 93 2PX 0.00229 -0.00570 0.00025 -0.00038 0.00074 94 2PY 0.01607 0.00218 0.00054 0.00042 0.00041 95 2PZ -0.00448 -0.00949 0.00009 -0.00098 0.00075 96 3S -0.01852 -0.01052 -0.00030 -0.00122 -0.00017 97 3PX 0.00009 -0.00376 0.00026 -0.00020 0.00033 98 3PY 0.01052 0.00247 0.00046 0.00027 0.00019 99 3PZ 0.00307 -0.00087 0.00016 -0.00042 0.00037 100 4XX 0.00101 0.00097 -0.00002 -0.00003 0.00007 101 4YY -0.00036 -0.00070 0.00003 0.00004 -0.00004 102 4ZZ -0.00010 -0.00006 0.00002 0.00003 -0.00003 103 4XY 0.00161 0.00140 0.00004 0.00010 -0.00005 104 4XZ -0.00025 0.00075 -0.00001 -0.00006 -0.00001 105 4YZ 0.00025 0.00100 -0.00004 -0.00005 0.00001 106 14 H 1S -0.00145 -0.00345 -0.00008 -0.00030 0.00019 107 2S -0.00345 -0.00454 -0.00024 -0.00014 0.00022 108 3PX -0.00008 -0.00024 0.00000 -0.00002 0.00001 109 3PY 0.00030 0.00014 0.00002 0.00001 0.00000 110 3PZ -0.00019 -0.00022 -0.00001 0.00000 0.00002 111 15 H 1S 0.00529 -0.00071 0.00023 0.00045 -0.00005 112 2S 0.00727 0.00009 0.00024 0.00078 -0.00017 113 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00002 114 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 116 16 H 1S -0.00384 0.00768 -0.00036 0.00016 -0.00066 117 2S 0.00768 0.01404 0.00000 0.00033 -0.00039 118 3PX -0.00036 0.00000 -0.00001 0.00000 -0.00002 119 3PY -0.00066 -0.00039 -0.00002 0.00000 -0.00002 120 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 121 17 N 1S 0.00746 0.00522 -0.00038 -0.00038 0.00037 122 2S -0.01947 -0.01253 0.00049 0.00049 -0.00090 123 2PX 0.03041 0.04534 -0.00157 -0.00118 0.00151 124 2PY 0.03041 0.04534 -0.00118 -0.00157 0.00151 125 2PZ 0.00014 0.00421 0.00161 0.00161 -0.00181 126 3S -0.03826 -0.02080 0.00001 0.00001 -0.00187 127 3PX 0.01888 0.02474 -0.00069 -0.00066 0.00117 128 3PY 0.01888 0.02474 -0.00066 -0.00069 0.00117 129 3PZ -0.01091 -0.00353 0.00057 0.00057 -0.00132 130 4XX 0.00356 0.00208 -0.00004 0.00020 0.00006 131 4YY 0.00356 0.00208 0.00020 -0.00004 0.00006 132 4ZZ -0.00493 -0.00308 -0.00012 -0.00012 -0.00001 133 4XY 0.00664 0.00409 0.00026 0.00026 0.00005 134 4XZ 0.00150 0.00305 0.00002 -0.00015 -0.00008 135 4YZ 0.00150 0.00305 -0.00015 0.00002 -0.00008 56 57 58 59 60 56 8 H 1S 0.21393 57 2S 0.13969 0.10133 58 3PX -0.00399 -0.00180 0.00021 59 3PY 0.00564 0.00316 -0.00013 0.00026 60 3PZ -0.00564 -0.00316 0.00013 -0.00012 0.00026 61 9 C 1S 0.00377 0.00094 -0.00016 0.00024 -0.00007 62 2S -0.00864 -0.00413 0.00014 -0.00031 0.00047 63 2PX 0.00448 0.00949 0.00075 -0.00009 -0.00098 64 2PY 0.00229 -0.00570 -0.00074 0.00025 0.00038 65 2PZ -0.01607 -0.00218 0.00041 -0.00054 0.00042 66 3S -0.01852 -0.01052 0.00017 -0.00030 0.00122 67 3PX -0.00307 0.00087 0.00037 -0.00016 -0.00042 68 3PY 0.00009 -0.00376 -0.00033 0.00026 0.00020 69 3PZ -0.01052 -0.00247 0.00019 -0.00046 0.00027 70 4XX -0.00010 -0.00006 0.00003 0.00002 -0.00003 71 4YY 0.00101 0.00097 -0.00007 -0.00002 0.00003 72 4ZZ -0.00036 -0.00070 0.00004 0.00003 -0.00004 73 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 74 4XZ 0.00025 0.00100 -0.00001 -0.00004 0.00005 75 4YZ -0.00161 -0.00140 -0.00005 -0.00004 0.00010 76 10 H 1S -0.00145 -0.00345 -0.00019 -0.00008 0.00030 77 2S -0.00345 -0.00454 -0.00022 -0.00024 0.00014 78 3PX 0.00019 0.00022 0.00002 0.00001 0.00000 79 3PY -0.00008 -0.00024 -0.00001 0.00000 0.00002 80 3PZ -0.00030 -0.00014 0.00000 -0.00002 0.00001 81 11 H 1S 0.00529 -0.00071 0.00005 0.00023 -0.00045 82 2S 0.00727 0.00009 0.00017 0.00024 -0.00078 83 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 84 3PY -0.00002 -0.00017 -0.00002 0.00001 0.00001 85 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 86 12 H 1S -0.00384 0.00768 0.00066 -0.00036 -0.00016 87 2S 0.00768 0.01404 0.00039 0.00000 -0.00033 88 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 89 3PY -0.00036 0.00000 0.00002 -0.00001 0.00000 90 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 91 13 C 1S -0.00758 -0.00749 -0.00015 -0.00008 0.00008 92 2S 0.01738 0.01902 0.00021 0.00022 -0.00022 93 2PX 0.00649 0.00081 -0.00007 0.00025 -0.00025 94 2PY -0.02491 -0.03834 0.00026 -0.00011 -0.00024 95 2PZ 0.02491 0.03834 -0.00026 -0.00024 -0.00011 96 3S 0.03877 0.03447 0.00028 0.00068 -0.00068 97 3PX 0.00845 0.00178 -0.00008 0.00036 -0.00036 98 3PY -0.01166 -0.01656 0.00012 -0.00016 -0.00024 99 3PZ 0.01166 0.01656 -0.00012 -0.00024 -0.00016 100 4XX 0.00075 0.00040 -0.00008 -0.00002 0.00002 101 4YY -0.00107 -0.00091 0.00003 0.00001 -0.00001 102 4ZZ -0.00107 -0.00091 0.00003 0.00001 -0.00001 103 4XY -0.00217 -0.00298 0.00003 -0.00001 -0.00002 104 4XZ 0.00217 0.00298 -0.00003 -0.00002 -0.00001 105 4YZ 0.00157 0.00114 -0.00007 -0.00002 0.00002 106 14 H 1S 0.00529 0.00727 -0.00002 -0.00009 -0.00002 107 2S -0.00071 0.00009 -0.00017 -0.00001 0.00026 108 3PX 0.00023 0.00024 0.00001 0.00000 -0.00001 109 3PY -0.00045 -0.00078 0.00001 0.00000 -0.00001 110 3PZ 0.00005 0.00017 -0.00002 0.00000 0.00002 111 15 H 1S -0.01585 -0.02633 0.00042 0.00023 -0.00023 112 2S -0.02633 -0.03199 0.00049 0.00000 0.00000 113 3PX 0.00042 0.00049 -0.00001 0.00000 0.00000 114 3PY -0.00023 0.00000 0.00000 -0.00001 0.00001 115 3PZ 0.00023 0.00000 0.00000 0.00001 -0.00001 116 16 H 1S 0.00529 0.00727 -0.00002 0.00002 0.00009 117 2S -0.00071 0.00009 -0.00017 -0.00026 0.00001 118 3PX 0.00023 0.00024 0.00001 0.00001 0.00000 119 3PY -0.00005 -0.00017 0.00002 0.00002 0.00000 120 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 121 17 N 1S 0.00746 0.00522 -0.00037 -0.00038 0.00038 122 2S -0.01947 -0.01253 0.00090 0.00049 -0.00049 123 2PX -0.00014 -0.00421 -0.00181 -0.00161 0.00161 124 2PY 0.03041 0.04534 -0.00151 -0.00157 0.00118 125 2PZ -0.03041 -0.04534 0.00151 0.00118 -0.00157 126 3S -0.03826 -0.02080 0.00187 0.00001 -0.00001 127 3PX 0.01091 0.00353 -0.00132 -0.00057 0.00057 128 3PY 0.01888 0.02474 -0.00117 -0.00069 0.00066 129 3PZ -0.01888 -0.02474 0.00117 0.00066 -0.00069 130 4XX -0.00493 -0.00308 0.00001 -0.00012 0.00012 131 4YY 0.00356 0.00208 -0.00006 -0.00004 -0.00020 132 4ZZ 0.00356 0.00208 -0.00006 0.00020 0.00004 133 4XY -0.00150 -0.00305 -0.00008 -0.00002 -0.00015 134 4XZ 0.00150 0.00305 0.00008 -0.00015 -0.00002 135 4YZ -0.00664 -0.00409 0.00005 -0.00026 0.00026 61 62 63 64 65 61 9 C 1S 2.05256 62 2S -0.05908 0.31572 63 2PX -0.00989 0.01631 0.39268 64 2PY 0.00989 -0.01631 0.04565 0.39268 65 2PZ 0.00989 -0.01631 0.04565 -0.04565 0.39268 66 3S -0.17760 0.28731 0.04309 -0.04309 -0.04309 67 3PX -0.00098 0.00416 0.16216 0.03886 0.03886 68 3PY 0.00098 -0.00416 0.03886 0.16216 -0.03886 69 3PZ 0.00098 -0.00416 0.03886 -0.03886 0.16216 70 4XX -0.01403 -0.00796 -0.00397 -0.00053 -0.00053 71 4YY -0.01403 -0.00796 0.00053 0.00397 -0.00053 72 4ZZ -0.01403 -0.00796 0.00053 -0.00053 0.00397 73 4XY -0.00003 0.00028 0.00115 -0.00115 -0.02167 74 4XZ -0.00003 0.00028 0.00115 -0.02167 -0.00115 75 4YZ 0.00003 -0.00028 -0.02167 0.00115 0.00115 76 10 H 1S -0.05842 0.11410 -0.16924 -0.15090 -0.15090 77 2S -0.01082 0.03058 -0.12494 -0.10989 -0.10989 78 3PX -0.00368 0.00660 0.00196 -0.00326 -0.00326 79 3PY -0.00309 0.00580 -0.00473 0.00120 -0.00636 80 3PZ -0.00309 0.00580 -0.00473 -0.00636 0.00120 81 11 H 1S -0.05842 0.11410 0.15090 0.16924 -0.15090 82 2S -0.01082 0.03058 0.10989 0.12494 -0.10989 83 3PX 0.00309 -0.00580 0.00120 -0.00473 0.00636 84 3PY 0.00368 -0.00660 -0.00326 0.00196 0.00326 85 3PZ -0.00309 0.00580 0.00636 0.00473 0.00120 86 12 H 1S -0.05842 0.11410 0.15090 -0.15090 0.16924 87 2S -0.01082 0.03058 0.10989 -0.10989 0.12494 88 3PX 0.00309 -0.00580 0.00120 0.00636 -0.00473 89 3PY -0.00309 0.00580 0.00636 0.00120 0.00473 90 3PZ 0.00368 -0.00660 -0.00326 0.00326 0.00196 91 13 C 1S -0.00341 0.00556 -0.00827 0.00827 -0.00334 92 2S 0.00556 -0.01313 0.01909 -0.01909 0.00787 93 2PX 0.00827 -0.01909 0.01545 -0.03941 -0.00396 94 2PY -0.00827 0.01909 -0.03941 0.01545 0.00396 95 2PZ -0.00334 0.00787 0.00396 -0.00396 -0.00851 96 3S 0.01192 -0.01697 0.04000 -0.04000 0.03427 97 3PX 0.00626 -0.00953 0.00401 -0.02794 -0.00333 98 3PY -0.00626 0.00953 -0.02794 0.00401 0.00333 99 3PZ -0.00593 0.00970 0.00312 -0.00312 0.00654 100 4XX -0.00065 0.00106 -0.00240 0.00298 0.00146 101 4YY -0.00065 0.00106 -0.00298 0.00240 0.00146 102 4ZZ 0.00002 -0.00070 0.00320 -0.00320 -0.00298 103 4XY 0.00071 -0.00181 0.00436 -0.00436 -0.00116 104 4XZ 0.00093 -0.00212 0.00267 -0.00336 -0.00026 105 4YZ -0.00093 0.00212 -0.00336 0.00267 0.00026 106 14 H 1S -0.00758 0.01738 -0.02491 0.02491 0.00649 107 2S -0.00749 0.01902 -0.03834 0.03834 0.00081 108 3PX -0.00008 0.00022 -0.00011 -0.00024 0.00025 109 3PY 0.00008 -0.00022 -0.00024 -0.00011 -0.00025 110 3PZ -0.00015 0.00021 0.00026 -0.00026 -0.00007 111 15 H 1S 0.00377 -0.00864 0.00448 -0.01607 0.00229 112 2S 0.00094 -0.00413 0.00949 -0.00218 -0.00570 113 3PX -0.00016 0.00014 0.00075 0.00041 -0.00074 114 3PY -0.00007 0.00047 -0.00098 0.00042 0.00038 115 3PZ 0.00024 -0.00031 -0.00009 -0.00054 0.00025 116 16 H 1S 0.00377 -0.00864 0.01607 -0.00448 0.00229 117 2S 0.00094 -0.00413 0.00218 -0.00949 -0.00570 118 3PX 0.00007 -0.00047 0.00042 -0.00098 -0.00038 119 3PY 0.00016 -0.00014 0.00041 0.00075 0.00074 120 3PZ 0.00024 -0.00031 0.00054 0.00009 0.00025 121 17 N 1S 0.00668 -0.01105 0.03003 -0.03003 -0.03003 122 2S -0.00964 0.01515 -0.06608 0.06608 0.06608 123 2PX -0.03323 0.06747 -0.11265 0.11479 0.11479 124 2PY 0.03323 -0.06747 0.11479 -0.11265 -0.11479 125 2PZ 0.03323 -0.06747 0.11479 -0.11479 -0.11265 126 3S 0.00460 -0.01274 -0.08958 0.08958 0.08958 127 3PX -0.01284 0.02772 -0.05808 0.07259 0.07259 128 3PY 0.01284 -0.02772 0.07259 -0.05808 -0.07259 129 3PZ 0.01284 -0.02772 0.07259 -0.07259 -0.05808 130 4XX -0.00055 0.00066 0.00954 0.00282 0.00282 131 4YY -0.00055 0.00066 -0.00282 -0.00954 0.00282 132 4ZZ -0.00055 0.00066 -0.00282 0.00282 -0.00954 133 4XY 0.00381 -0.00697 -0.00024 0.00024 -0.00947 134 4XZ 0.00381 -0.00697 -0.00024 -0.00947 0.00024 135 4YZ -0.00381 0.00697 -0.00947 -0.00024 -0.00024 66 67 68 69 70 66 3S 0.29847 67 3PX 0.00739 0.07120 68 3PY -0.00739 0.02228 0.07120 69 3PZ -0.00739 0.02228 -0.02228 0.07120 70 4XX -0.00676 -0.00132 -0.00037 -0.00037 0.00056 71 4YY -0.00676 0.00037 0.00132 -0.00037 0.00021 72 4ZZ -0.00676 0.00037 -0.00037 0.00132 0.00021 73 4XY 0.00315 -0.00115 0.00115 -0.00844 -0.00009 74 4XZ 0.00315 -0.00115 -0.00844 0.00115 -0.00009 75 4YZ -0.00315 -0.00844 -0.00115 -0.00115 0.00004 76 10 H 1S 0.11620 -0.08593 -0.06141 -0.06141 -0.00115 77 2S 0.03284 -0.06247 -0.04543 -0.04543 -0.00008 78 3PX 0.00683 0.00038 -0.00101 -0.00101 -0.00015 79 3PY 0.00530 -0.00219 0.00059 -0.00290 -0.00008 80 3PZ 0.00530 -0.00219 -0.00290 0.00059 -0.00008 81 11 H 1S 0.11620 0.06141 0.08593 -0.06141 -0.00366 82 2S 0.03284 0.04543 0.06247 -0.04543 -0.00128 83 3PX -0.00530 0.00059 -0.00219 0.00290 0.00012 84 3PY -0.00683 -0.00101 0.00038 0.00101 0.00017 85 3PZ 0.00530 0.00290 0.00219 0.00059 -0.00019 86 12 H 1S 0.11620 0.06141 -0.06141 0.08593 -0.00366 87 2S 0.03284 0.04543 -0.04543 0.06247 -0.00128 88 3PX -0.00530 0.00059 0.00290 -0.00219 0.00012 89 3PY 0.00530 0.00290 0.00059 0.00219 -0.00019 90 3PZ -0.00683 -0.00101 0.00101 0.00038 0.00017 91 13 C 1S 0.01192 -0.00626 0.00626 -0.00593 -0.00065 92 2S -0.01697 0.00953 -0.00953 0.00970 0.00106 93 2PX -0.04000 0.00401 -0.02794 -0.00312 0.00240 94 2PY 0.04000 -0.02794 0.00401 0.00312 -0.00298 95 2PZ 0.03427 0.00333 -0.00333 0.00654 0.00146 96 3S -0.01410 0.01465 -0.01465 0.02243 0.00004 97 3PX -0.01465 -0.00163 -0.01497 -0.00142 0.00091 98 3PY 0.01465 -0.01497 -0.00163 0.00142 -0.00064 99 3PZ 0.02243 0.00142 -0.00142 0.00811 0.00014 100 4XX 0.00004 -0.00091 0.00064 0.00014 -0.00015 101 4YY 0.00004 -0.00064 0.00091 0.00014 0.00016 102 4ZZ 0.00051 0.00095 -0.00095 -0.00102 -0.00003 103 4XY -0.00133 0.00106 -0.00106 -0.00032 -0.00016 104 4XZ -0.00361 0.00164 -0.00178 -0.00017 0.00011 105 4YZ 0.00361 -0.00178 0.00164 0.00017 -0.00031 106 14 H 1S 0.03877 -0.01166 0.01166 0.00845 -0.00107 107 2S 0.03447 -0.01656 0.01656 0.00178 -0.00091 108 3PX 0.00068 -0.00016 -0.00024 0.00036 0.00001 109 3PY -0.00068 -0.00024 -0.00016 -0.00036 -0.00001 110 3PZ 0.00028 0.00012 -0.00012 -0.00008 0.00003 111 15 H 1S -0.01852 -0.00307 -0.01052 0.00009 -0.00010 112 2S -0.01052 0.00087 -0.00247 -0.00376 -0.00006 113 3PX 0.00017 0.00037 0.00019 -0.00033 0.00003 114 3PY 0.00122 -0.00042 0.00027 0.00020 -0.00003 115 3PZ -0.00030 -0.00016 -0.00046 0.00026 0.00002 116 16 H 1S -0.01852 0.01052 0.00307 0.00009 -0.00036 117 2S -0.01052 0.00247 -0.00087 -0.00376 -0.00070 118 3PX -0.00122 0.00027 -0.00042 -0.00020 0.00004 119 3PY -0.00017 0.00019 0.00037 0.00033 -0.00004 120 3PZ -0.00030 0.00046 0.00016 0.00026 0.00003 121 17 N 1S 0.02245 0.00114 -0.00114 -0.00114 -0.00055 122 2S -0.05583 -0.00268 0.00268 0.00268 0.00176 123 2PX 0.03413 -0.04485 0.02966 0.02966 -0.00955 124 2PY -0.03413 0.02966 -0.04485 -0.02966 -0.00298 125 2PZ -0.03413 0.02966 -0.02966 -0.04485 -0.00298 126 3S -0.09905 -0.00502 0.00502 0.00502 0.00289 127 3PX 0.00659 -0.02227 0.01932 0.01932 -0.00544 128 3PY -0.00659 0.01932 -0.02227 -0.01932 -0.00209 129 3PZ -0.00659 0.01932 -0.01932 -0.02227 -0.00209 130 4XX 0.00178 0.00441 0.00207 0.00207 -0.00014 131 4YY 0.00178 -0.00207 -0.00441 0.00207 0.00000 132 4ZZ 0.00178 -0.00207 0.00207 -0.00441 0.00000 133 4XY -0.00741 -0.00040 0.00040 -0.00426 0.00009 134 4XZ -0.00741 -0.00040 -0.00426 0.00040 0.00009 135 4YZ 0.00741 -0.00426 -0.00040 -0.00040 -0.00029 71 72 73 74 75 71 4YY 0.00056 72 4ZZ 0.00021 0.00056 73 4XY -0.00009 -0.00004 0.00150 74 4XZ -0.00004 -0.00009 0.00028 0.00150 75 4YZ 0.00009 0.00009 -0.00028 -0.00028 0.00150 76 10 H 1S -0.00366 -0.00366 0.00840 0.00840 0.00735 77 2S -0.00128 -0.00128 0.00645 0.00645 0.00586 78 3PX -0.00017 -0.00017 0.00022 0.00022 -0.00016 79 3PY -0.00012 -0.00019 0.00029 -0.00007 0.00024 80 3PZ -0.00019 -0.00012 -0.00007 0.00029 0.00024 81 11 H 1S -0.00115 -0.00366 0.00840 -0.00735 -0.00840 82 2S -0.00008 -0.00128 0.00645 -0.00586 -0.00645 83 3PX 0.00008 0.00019 -0.00029 0.00024 -0.00007 84 3PY 0.00015 0.00017 -0.00022 -0.00016 0.00022 85 3PZ -0.00008 -0.00012 -0.00007 -0.00024 -0.00029 86 12 H 1S -0.00366 -0.00115 -0.00735 0.00840 -0.00840 87 2S -0.00128 -0.00008 -0.00586 0.00645 -0.00645 88 3PX 0.00019 0.00008 0.00024 -0.00029 -0.00007 89 3PY -0.00012 -0.00008 -0.00024 -0.00007 -0.00029 90 3PZ 0.00017 0.00015 -0.00016 -0.00022 0.00022 91 13 C 1S -0.00065 0.00002 0.00071 -0.00093 0.00093 92 2S 0.00106 -0.00070 -0.00181 0.00212 -0.00212 93 2PX 0.00298 -0.00320 -0.00436 0.00267 -0.00336 94 2PY -0.00240 0.00320 0.00436 -0.00336 0.00267 95 2PZ 0.00146 -0.00298 -0.00116 0.00026 -0.00026 96 3S 0.00004 0.00051 -0.00133 0.00361 -0.00361 97 3PX 0.00064 -0.00095 -0.00106 0.00164 -0.00178 98 3PY -0.00091 0.00095 0.00106 -0.00178 0.00164 99 3PZ 0.00014 -0.00102 -0.00032 0.00017 -0.00017 100 4XX 0.00016 -0.00003 -0.00016 -0.00011 0.00031 101 4YY -0.00015 -0.00003 -0.00016 -0.00031 0.00011 102 4ZZ -0.00003 0.00011 0.00031 0.00016 -0.00016 103 4XY -0.00016 0.00031 0.00044 0.00029 -0.00029 104 4XZ 0.00031 -0.00016 -0.00029 0.00036 -0.00006 105 4YZ -0.00011 0.00016 0.00029 -0.00006 0.00036 106 14 H 1S -0.00107 0.00075 0.00157 -0.00217 0.00217 107 2S -0.00091 0.00040 0.00114 -0.00298 0.00298 108 3PX 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 109 3PY -0.00001 0.00002 0.00002 -0.00002 -0.00001 110 3PZ 0.00003 -0.00008 -0.00007 0.00003 -0.00003 111 15 H 1S -0.00036 0.00101 0.00025 0.00025 -0.00161 112 2S -0.00070 0.00097 0.00100 -0.00075 -0.00140 113 3PX 0.00004 -0.00007 -0.00001 -0.00001 -0.00005 114 3PY -0.00004 0.00003 0.00005 -0.00006 0.00010 115 3PZ 0.00003 -0.00002 -0.00004 0.00001 -0.00004 116 16 H 1S -0.00010 0.00101 0.00025 0.00161 -0.00025 117 2S -0.00006 0.00097 0.00100 0.00140 0.00075 118 3PX 0.00003 -0.00003 -0.00005 0.00010 -0.00006 119 3PY -0.00003 0.00007 0.00001 -0.00005 -0.00001 120 3PZ 0.00002 -0.00002 -0.00004 0.00004 -0.00001 121 17 N 1S -0.00055 -0.00055 0.00417 0.00417 -0.00417 122 2S 0.00176 0.00176 -0.00939 -0.00939 0.00939 123 2PX 0.00298 0.00298 -0.00490 -0.00490 0.01560 124 2PY 0.00955 -0.00298 0.00490 0.01560 -0.00490 125 2PZ -0.00298 0.00955 0.01560 0.00490 -0.00490 126 3S 0.00289 0.00289 -0.01226 -0.01226 0.01226 127 3PX 0.00209 0.00209 -0.00316 -0.00316 0.00870 128 3PY 0.00544 -0.00209 0.00316 0.00870 -0.00316 129 3PZ -0.00209 0.00544 0.00870 0.00316 -0.00316 130 4XX 0.00000 0.00000 0.00005 0.00005 -0.00042 131 4YY -0.00014 0.00000 0.00005 0.00042 -0.00005 132 4ZZ 0.00000 -0.00014 0.00042 0.00005 -0.00005 133 4XY 0.00009 0.00029 0.00077 -0.00004 0.00004 134 4XZ 0.00029 0.00009 -0.00004 0.00077 0.00004 135 4YZ -0.00009 -0.00009 0.00004 0.00004 0.00077 76 77 78 79 80 76 10 H 1S 0.21393 77 2S 0.13969 0.10133 78 3PX 0.00399 0.00180 0.00021 79 3PY 0.00564 0.00316 0.00013 0.00026 80 3PZ 0.00564 0.00316 0.00013 0.00012 0.00026 81 11 H 1S -0.02213 -0.03572 0.00307 0.00306 -0.00248 82 2S -0.03572 -0.03165 0.00119 0.00124 -0.00282 83 3PX -0.00306 -0.00124 -0.00012 -0.00023 -0.00004 84 3PY -0.00307 -0.00119 -0.00020 -0.00012 -0.00010 85 3PZ -0.00248 -0.00282 0.00010 0.00004 -0.00003 86 12 H 1S -0.02213 -0.03572 0.00307 -0.00248 0.00306 87 2S -0.03572 -0.03165 0.00119 -0.00282 0.00124 88 3PX -0.00306 -0.00124 -0.00012 -0.00004 -0.00023 89 3PY -0.00248 -0.00282 0.00010 -0.00003 0.00004 90 3PZ -0.00307 -0.00119 -0.00020 -0.00010 -0.00012 91 13 C 1S 0.00377 0.00094 0.00016 0.00007 0.00024 92 2S -0.00864 -0.00413 -0.00014 -0.00047 -0.00031 93 2PX -0.00448 -0.00949 0.00075 -0.00098 0.00009 94 2PY 0.01607 0.00218 0.00041 0.00042 0.00054 95 2PZ 0.00229 -0.00570 0.00074 -0.00038 0.00025 96 3S -0.01852 -0.01052 -0.00017 -0.00122 -0.00030 97 3PX 0.00307 -0.00087 0.00037 -0.00042 0.00016 98 3PY 0.01052 0.00247 0.00019 0.00027 0.00046 99 3PZ 0.00009 -0.00376 0.00033 -0.00020 0.00026 100 4XX -0.00010 -0.00006 -0.00003 0.00003 0.00002 101 4YY -0.00036 -0.00070 -0.00004 0.00004 0.00003 102 4ZZ 0.00101 0.00097 0.00007 -0.00003 -0.00002 103 4XY 0.00025 0.00100 0.00001 -0.00005 -0.00004 104 4XZ -0.00025 0.00075 -0.00001 -0.00006 -0.00001 105 4YZ 0.00161 0.00140 -0.00005 0.00010 0.00004 106 14 H 1S 0.00529 -0.00071 -0.00005 0.00045 0.00023 107 2S 0.00727 0.00009 -0.00017 0.00078 0.00024 108 3PX 0.00002 -0.00026 0.00002 -0.00001 0.00001 109 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 110 3PZ -0.00002 -0.00017 0.00002 -0.00001 0.00001 111 15 H 1S -0.00145 -0.00345 0.00019 -0.00030 -0.00008 112 2S -0.00345 -0.00454 0.00022 -0.00014 -0.00024 113 3PX -0.00019 -0.00022 0.00002 0.00000 -0.00001 114 3PY 0.00030 0.00014 0.00000 0.00001 0.00002 115 3PZ -0.00008 -0.00024 0.00001 -0.00002 0.00000 116 16 H 1S -0.00384 0.00768 -0.00066 0.00016 -0.00036 117 2S 0.00768 0.01404 -0.00039 0.00033 0.00000 118 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 119 3PY -0.00066 -0.00039 -0.00002 0.00000 -0.00002 120 3PZ -0.00036 0.00000 -0.00002 0.00000 -0.00001 121 17 N 1S 0.00746 0.00522 0.00037 -0.00038 -0.00038 122 2S -0.01947 -0.01253 -0.00090 0.00049 0.00049 123 2PX 0.00014 0.00421 -0.00181 0.00161 0.00161 124 2PY 0.03041 0.04534 0.00151 -0.00157 -0.00118 125 2PZ 0.03041 0.04534 0.00151 -0.00118 -0.00157 126 3S -0.03826 -0.02080 -0.00187 0.00001 0.00001 127 3PX -0.01091 -0.00353 -0.00132 0.00057 0.00057 128 3PY 0.01888 0.02474 0.00117 -0.00069 -0.00066 129 3PZ 0.01888 0.02474 0.00117 -0.00066 -0.00069 130 4XX -0.00493 -0.00308 -0.00001 -0.00012 -0.00012 131 4YY 0.00356 0.00208 0.00006 -0.00004 0.00020 132 4ZZ 0.00356 0.00208 0.00006 0.00020 -0.00004 133 4XY 0.00150 0.00305 -0.00008 0.00002 -0.00015 134 4XZ 0.00150 0.00305 -0.00008 -0.00015 0.00002 135 4YZ 0.00664 0.00409 0.00005 0.00026 0.00026 81 82 83 84 85 81 11 H 1S 0.21393 82 2S 0.13969 0.10133 83 3PX -0.00564 -0.00316 0.00026 84 3PY -0.00399 -0.00180 0.00013 0.00021 85 3PZ 0.00564 0.00316 -0.00012 -0.00013 0.00026 86 12 H 1S -0.02213 -0.03572 0.00248 -0.00307 0.00306 87 2S -0.03572 -0.03165 0.00282 -0.00119 0.00124 88 3PX 0.00248 0.00282 -0.00003 0.00010 -0.00004 89 3PY 0.00306 0.00124 -0.00004 -0.00012 0.00023 90 3PZ -0.00307 -0.00119 0.00010 0.00020 -0.00012 91 13 C 1S 0.00377 0.00094 -0.00007 -0.00016 0.00024 92 2S -0.00864 -0.00413 0.00047 0.00014 -0.00031 93 2PX -0.01607 -0.00218 0.00042 0.00041 -0.00054 94 2PY 0.00448 0.00949 -0.00098 0.00075 -0.00009 95 2PZ 0.00229 -0.00570 0.00038 -0.00074 0.00025 96 3S -0.01852 -0.01052 0.00122 0.00017 -0.00030 97 3PX -0.01052 -0.00247 0.00027 0.00019 -0.00046 98 3PY -0.00307 0.00087 -0.00042 0.00037 -0.00016 99 3PZ 0.00009 -0.00376 0.00020 -0.00033 0.00026 100 4XX -0.00036 -0.00070 -0.00004 0.00004 0.00003 101 4YY -0.00010 -0.00006 -0.00003 0.00003 0.00002 102 4ZZ 0.00101 0.00097 0.00003 -0.00007 -0.00002 103 4XY 0.00025 0.00100 0.00005 -0.00001 -0.00004 104 4XZ -0.00161 -0.00140 0.00010 -0.00005 -0.00004 105 4YZ 0.00025 -0.00075 -0.00006 -0.00001 0.00001 106 14 H 1S 0.00529 -0.00071 -0.00045 0.00005 0.00023 107 2S 0.00727 0.00009 -0.00078 0.00017 0.00024 108 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 109 3PY -0.00002 0.00026 -0.00001 0.00002 -0.00001 110 3PZ -0.00002 -0.00017 0.00001 -0.00002 0.00001 111 15 H 1S -0.00384 0.00768 -0.00016 0.00066 -0.00036 112 2S 0.00768 0.01404 -0.00033 0.00039 0.00000 113 3PX 0.00066 0.00039 0.00000 -0.00002 0.00002 114 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 115 3PZ -0.00036 0.00000 0.00000 0.00002 -0.00001 116 16 H 1S -0.00145 -0.00345 0.00030 -0.00019 -0.00008 117 2S -0.00345 -0.00454 0.00014 -0.00022 -0.00024 118 3PX -0.00030 -0.00014 0.00001 0.00000 -0.00002 119 3PY 0.00019 0.00022 0.00000 0.00002 0.00001 120 3PZ -0.00008 -0.00024 0.00002 -0.00001 0.00000 121 17 N 1S 0.00746 0.00522 0.00038 -0.00037 -0.00038 122 2S -0.01947 -0.01253 -0.00049 0.00090 0.00049 123 2PX -0.03041 -0.04534 -0.00157 0.00151 0.00118 124 2PY -0.00014 -0.00421 0.00161 -0.00181 -0.00161 125 2PZ 0.03041 0.04534 0.00118 -0.00151 -0.00157 126 3S -0.03826 -0.02080 -0.00001 0.00187 0.00001 127 3PX -0.01888 -0.02474 -0.00069 0.00117 0.00066 128 3PY 0.01091 0.00353 0.00057 -0.00132 -0.00057 129 3PZ 0.01888 0.02474 0.00066 -0.00117 -0.00069 130 4XX 0.00356 0.00208 0.00004 -0.00006 0.00020 131 4YY -0.00493 -0.00308 0.00012 0.00001 -0.00012 132 4ZZ 0.00356 0.00208 -0.00020 -0.00006 -0.00004 133 4XY 0.00150 0.00305 -0.00002 0.00008 -0.00015 134 4XZ -0.00664 -0.00409 0.00026 0.00005 -0.00026 135 4YZ -0.00150 -0.00305 -0.00015 -0.00008 -0.00002 86 87 88 89 90 86 12 H 1S 0.21393 87 2S 0.13969 0.10133 88 3PX -0.00564 -0.00316 0.00026 89 3PY 0.00564 0.00316 -0.00012 0.00026 90 3PZ -0.00399 -0.00180 0.00013 -0.00013 0.00021 91 13 C 1S -0.00758 -0.00749 0.00008 -0.00008 -0.00015 92 2S 0.01738 0.01902 -0.00022 0.00022 0.00021 93 2PX 0.02491 0.03834 -0.00011 -0.00024 -0.00026 94 2PY -0.02491 -0.03834 -0.00024 -0.00011 0.00026 95 2PZ 0.00649 0.00081 -0.00025 0.00025 -0.00007 96 3S 0.03877 0.03447 -0.00068 0.00068 0.00028 97 3PX 0.01166 0.01656 -0.00016 -0.00024 -0.00012 98 3PY -0.01166 -0.01656 -0.00024 -0.00016 0.00012 99 3PZ 0.00845 0.00178 -0.00036 0.00036 -0.00008 100 4XX -0.00107 -0.00091 -0.00001 0.00001 0.00003 101 4YY -0.00107 -0.00091 -0.00001 0.00001 0.00003 102 4ZZ 0.00075 0.00040 0.00002 -0.00002 -0.00008 103 4XY 0.00157 0.00114 0.00002 -0.00002 -0.00007 104 4XZ 0.00217 0.00298 -0.00001 -0.00002 -0.00003 105 4YZ -0.00217 -0.00298 -0.00002 -0.00001 0.00003 106 14 H 1S -0.01585 -0.02633 -0.00023 0.00023 0.00042 107 2S -0.02633 -0.03199 0.00000 0.00000 0.00049 108 3PX 0.00023 0.00000 -0.00001 0.00001 0.00000 109 3PY -0.00023 0.00000 0.00001 -0.00001 0.00000 110 3PZ 0.00042 0.00049 0.00000 0.00000 -0.00001 111 15 H 1S 0.00529 0.00727 -0.00002 -0.00009 -0.00002 112 2S -0.00071 0.00009 0.00026 -0.00001 -0.00017 113 3PX 0.00005 0.00017 0.00002 0.00000 -0.00002 114 3PY -0.00045 -0.00078 -0.00001 0.00000 0.00001 115 3PZ 0.00023 0.00024 -0.00001 0.00000 0.00001 116 16 H 1S 0.00529 0.00727 0.00009 0.00002 -0.00002 117 2S -0.00071 0.00009 0.00001 -0.00026 -0.00017 118 3PX 0.00045 0.00078 0.00000 -0.00001 -0.00001 119 3PY -0.00005 -0.00017 0.00000 0.00002 0.00002 120 3PZ 0.00023 0.00024 0.00000 0.00001 0.00001 121 17 N 1S 0.00746 0.00522 0.00038 -0.00038 -0.00037 122 2S -0.01947 -0.01253 -0.00049 0.00049 0.00090 123 2PX -0.03041 -0.04534 -0.00157 0.00118 0.00151 124 2PY 0.03041 0.04534 0.00118 -0.00157 -0.00151 125 2PZ -0.00014 -0.00421 0.00161 -0.00161 -0.00181 126 3S -0.03826 -0.02080 -0.00001 0.00001 0.00187 127 3PX -0.01888 -0.02474 -0.00069 0.00066 0.00117 128 3PY 0.01888 0.02474 0.00066 -0.00069 -0.00117 129 3PZ 0.01091 0.00353 0.00057 -0.00057 -0.00132 130 4XX 0.00356 0.00208 0.00004 0.00020 -0.00006 131 4YY 0.00356 0.00208 -0.00020 -0.00004 -0.00006 132 4ZZ -0.00493 -0.00308 0.00012 -0.00012 0.00001 133 4XY -0.00664 -0.00409 0.00026 -0.00026 0.00005 134 4XZ 0.00150 0.00305 -0.00002 -0.00015 0.00008 135 4YZ -0.00150 -0.00305 -0.00015 -0.00002 -0.00008 91 92 93 94 95 91 13 C 1S 2.05256 92 2S -0.05908 0.31572 93 2PX 0.00989 -0.01631 0.39268 94 2PY -0.00989 0.01631 0.04565 0.39268 95 2PZ 0.00989 -0.01631 -0.04565 0.04565 0.39268 96 3S -0.17760 0.28731 -0.04309 0.04309 -0.04309 97 3PX 0.00098 -0.00416 0.16216 0.03886 -0.03886 98 3PY -0.00098 0.00416 0.03886 0.16216 0.03886 99 3PZ 0.00098 -0.00416 -0.03886 0.03886 0.16216 100 4XX -0.01403 -0.00796 0.00397 0.00053 -0.00053 101 4YY -0.01403 -0.00796 -0.00053 -0.00397 -0.00053 102 4ZZ -0.01403 -0.00796 -0.00053 0.00053 0.00397 103 4XY -0.00003 0.00028 -0.00115 0.00115 -0.02167 104 4XZ 0.00003 -0.00028 0.00115 -0.02167 0.00115 105 4YZ -0.00003 0.00028 -0.02167 0.00115 -0.00115 106 14 H 1S -0.05842 0.11410 -0.15090 0.15090 0.16924 107 2S -0.01082 0.03058 -0.10989 0.10989 0.12494 108 3PX -0.00309 0.00580 0.00120 0.00636 0.00473 109 3PY 0.00309 -0.00580 0.00636 0.00120 -0.00473 110 3PZ 0.00368 -0.00660 0.00326 -0.00326 0.00196 111 15 H 1S -0.05842 0.11410 0.16924 0.15090 -0.15090 112 2S -0.01082 0.03058 0.12494 0.10989 -0.10989 113 3PX 0.00368 -0.00660 0.00196 -0.00326 0.00326 114 3PY 0.00309 -0.00580 -0.00473 0.00120 0.00636 115 3PZ -0.00309 0.00580 0.00473 0.00636 0.00120 116 16 H 1S -0.05842 0.11410 -0.15090 -0.16924 -0.15090 117 2S -0.01082 0.03058 -0.10989 -0.12494 -0.10989 118 3PX -0.00309 0.00580 0.00120 -0.00473 -0.00636 119 3PY -0.00368 0.00660 -0.00326 0.00196 -0.00326 120 3PZ -0.00309 0.00580 -0.00636 -0.00473 0.00120 121 17 N 1S 0.00668 -0.01105 -0.03003 0.03003 -0.03003 122 2S -0.00964 0.01515 0.06608 -0.06608 0.06608 123 2PX 0.03323 -0.06747 -0.11265 0.11479 -0.11479 124 2PY -0.03323 0.06747 0.11479 -0.11265 0.11479 125 2PZ 0.03323 -0.06747 -0.11479 0.11479 -0.11265 126 3S 0.00460 -0.01274 0.08958 -0.08958 0.08958 127 3PX 0.01284 -0.02772 -0.05808 0.07259 -0.07259 128 3PY -0.01284 0.02772 0.07259 -0.05808 0.07259 129 3PZ 0.01284 -0.02772 -0.07259 0.07259 -0.05808 130 4XX -0.00055 0.00066 -0.00954 -0.00282 0.00282 131 4YY -0.00055 0.00066 0.00282 0.00954 0.00282 132 4ZZ -0.00055 0.00066 0.00282 -0.00282 -0.00954 133 4XY 0.00381 -0.00697 0.00024 -0.00024 -0.00947 134 4XZ -0.00381 0.00697 -0.00024 -0.00947 -0.00024 135 4YZ 0.00381 -0.00697 -0.00947 -0.00024 0.00024 96 97 98 99 100 96 3S 0.29847 97 3PX -0.00739 0.07120 98 3PY 0.00739 0.02228 0.07120 99 3PZ -0.00739 -0.02228 0.02228 0.07120 100 4XX -0.00676 0.00132 0.00037 -0.00037 0.00056 101 4YY -0.00676 -0.00037 -0.00132 -0.00037 0.00021 102 4ZZ -0.00676 -0.00037 0.00037 0.00132 0.00021 103 4XY 0.00315 0.00115 -0.00115 -0.00844 -0.00009 104 4XZ -0.00315 -0.00115 -0.00844 -0.00115 0.00009 105 4YZ 0.00315 -0.00844 -0.00115 0.00115 -0.00004 106 14 H 1S 0.11620 -0.06141 0.06141 0.08593 -0.00366 107 2S 0.03284 -0.04543 0.04543 0.06247 -0.00128 108 3PX 0.00530 0.00059 0.00290 0.00219 -0.00012 109 3PY -0.00530 0.00290 0.00059 -0.00219 0.00019 110 3PZ -0.00683 0.00101 -0.00101 0.00038 0.00017 111 15 H 1S 0.11620 0.08593 0.06141 -0.06141 -0.00115 112 2S 0.03284 0.06247 0.04543 -0.04543 -0.00008 113 3PX -0.00683 0.00038 -0.00101 0.00101 0.00015 114 3PY -0.00530 -0.00219 0.00059 0.00290 0.00008 115 3PZ 0.00530 0.00219 0.00290 0.00059 -0.00008 116 16 H 1S 0.11620 -0.06141 -0.08593 -0.06141 -0.00366 117 2S 0.03284 -0.04543 -0.06247 -0.04543 -0.00128 118 3PX 0.00530 0.00059 -0.00219 -0.00290 -0.00012 119 3PY 0.00683 -0.00101 0.00038 -0.00101 -0.00017 120 3PZ 0.00530 -0.00290 -0.00219 0.00059 -0.00019 121 17 N 1S 0.02245 -0.00114 0.00114 -0.00114 -0.00055 122 2S -0.05583 0.00268 -0.00268 0.00268 0.00176 123 2PX -0.03413 -0.04485 0.02966 -0.02966 0.00955 124 2PY 0.03413 0.02966 -0.04485 0.02966 0.00298 125 2PZ -0.03413 -0.02966 0.02966 -0.04485 -0.00298 126 3S -0.09905 0.00502 -0.00502 0.00502 0.00289 127 3PX -0.00659 -0.02227 0.01932 -0.01932 0.00544 128 3PY 0.00659 0.01932 -0.02227 0.01932 0.00209 129 3PZ -0.00659 -0.01932 0.01932 -0.02227 -0.00209 130 4XX 0.00178 -0.00441 -0.00207 0.00207 -0.00014 131 4YY 0.00178 0.00207 0.00441 0.00207 0.00000 132 4ZZ 0.00178 0.00207 -0.00207 -0.00441 0.00000 133 4XY -0.00741 0.00040 -0.00040 -0.00426 0.00009 134 4XZ 0.00741 -0.00040 -0.00426 -0.00040 -0.00009 135 4YZ -0.00741 -0.00426 -0.00040 0.00040 0.00029 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00021 0.00056 103 4XY -0.00009 -0.00004 0.00150 104 4XZ 0.00004 0.00009 -0.00028 0.00150 105 4YZ -0.00009 -0.00009 0.00028 -0.00028 0.00150 106 14 H 1S -0.00366 -0.00115 -0.00735 -0.00840 0.00840 107 2S -0.00128 -0.00008 -0.00586 -0.00645 0.00645 108 3PX -0.00019 -0.00008 -0.00024 -0.00029 -0.00007 109 3PY 0.00012 0.00008 0.00024 -0.00007 -0.00029 110 3PZ 0.00017 0.00015 -0.00016 0.00022 -0.00022 111 15 H 1S -0.00366 -0.00366 0.00840 -0.00840 -0.00735 112 2S -0.00128 -0.00128 0.00645 -0.00645 -0.00586 113 3PX 0.00017 0.00017 -0.00022 0.00022 -0.00016 114 3PY 0.00012 0.00019 -0.00029 -0.00007 0.00024 115 3PZ -0.00019 -0.00012 -0.00007 -0.00029 -0.00024 116 16 H 1S -0.00115 -0.00366 0.00840 0.00735 0.00840 117 2S -0.00008 -0.00128 0.00645 0.00586 0.00645 118 3PX -0.00008 -0.00019 0.00029 0.00024 -0.00007 119 3PY -0.00015 -0.00017 0.00022 -0.00016 0.00022 120 3PZ -0.00008 -0.00012 -0.00007 0.00024 0.00029 121 17 N 1S -0.00055 -0.00055 0.00417 -0.00417 0.00417 122 2S 0.00176 0.00176 -0.00939 0.00939 -0.00939 123 2PX -0.00298 -0.00298 0.00490 -0.00490 0.01560 124 2PY -0.00955 0.00298 -0.00490 0.01560 -0.00490 125 2PZ -0.00298 0.00955 0.01560 -0.00490 0.00490 126 3S 0.00289 0.00289 -0.01226 0.01226 -0.01226 127 3PX -0.00209 -0.00209 0.00316 -0.00316 0.00870 128 3PY -0.00544 0.00209 -0.00316 0.00870 -0.00316 129 3PZ -0.00209 0.00544 0.00870 -0.00316 0.00316 130 4XX 0.00000 0.00000 0.00005 -0.00005 0.00042 131 4YY -0.00014 0.00000 0.00005 -0.00042 0.00005 132 4ZZ 0.00000 -0.00014 0.00042 -0.00005 0.00005 133 4XY 0.00009 0.00029 0.00077 0.00004 -0.00004 134 4XZ -0.00029 -0.00009 0.00004 0.00077 0.00004 135 4YZ 0.00009 0.00009 -0.00004 0.00004 0.00077 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.13969 0.10133 108 3PX 0.00564 0.00316 0.00026 109 3PY -0.00564 -0.00316 -0.00012 0.00026 110 3PZ -0.00399 -0.00180 -0.00013 0.00013 0.00021 111 15 H 1S -0.02213 -0.03572 0.00306 0.00248 -0.00307 112 2S -0.03572 -0.03165 0.00124 0.00282 -0.00119 113 3PX -0.00307 -0.00119 -0.00012 0.00010 0.00020 114 3PY 0.00248 0.00282 -0.00004 -0.00003 0.00010 115 3PZ 0.00306 0.00124 0.00023 -0.00004 -0.00012 116 16 H 1S -0.02213 -0.03572 -0.00248 -0.00306 -0.00307 117 2S -0.03572 -0.03165 -0.00282 -0.00124 -0.00119 118 3PX -0.00248 -0.00282 -0.00003 -0.00004 -0.00010 119 3PY 0.00307 0.00119 0.00010 -0.00012 -0.00020 120 3PZ 0.00306 0.00124 0.00004 -0.00023 -0.00012 121 17 N 1S 0.00746 0.00522 -0.00038 0.00038 -0.00037 122 2S -0.01947 -0.01253 0.00049 -0.00049 0.00090 123 2PX 0.03041 0.04534 -0.00157 0.00118 -0.00151 124 2PY -0.03041 -0.04534 0.00118 -0.00157 0.00151 125 2PZ -0.00014 -0.00421 -0.00161 0.00161 -0.00181 126 3S -0.03826 -0.02080 0.00001 -0.00001 0.00187 127 3PX 0.01888 0.02474 -0.00069 0.00066 -0.00117 128 3PY -0.01888 -0.02474 0.00066 -0.00069 0.00117 129 3PZ 0.01091 0.00353 -0.00057 0.00057 -0.00132 130 4XX 0.00356 0.00208 -0.00004 -0.00020 -0.00006 131 4YY 0.00356 0.00208 0.00020 0.00004 -0.00006 132 4ZZ -0.00493 -0.00308 -0.00012 0.00012 0.00001 133 4XY -0.00664 -0.00409 -0.00026 0.00026 0.00005 134 4XZ -0.00150 -0.00305 -0.00002 -0.00015 -0.00008 135 4YZ 0.00150 0.00305 -0.00015 -0.00002 0.00008 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.13969 0.10133 113 3PX -0.00399 -0.00180 0.00021 114 3PY -0.00564 -0.00316 0.00013 0.00026 115 3PZ 0.00564 0.00316 -0.00013 -0.00012 0.00026 116 16 H 1S -0.02213 -0.03572 -0.00307 -0.00306 -0.00248 117 2S -0.03572 -0.03165 -0.00119 -0.00124 -0.00282 118 3PX 0.00306 0.00124 -0.00012 -0.00023 0.00004 119 3PY 0.00307 0.00119 -0.00020 -0.00012 0.00010 120 3PZ -0.00248 -0.00282 -0.00010 -0.00004 -0.00003 121 17 N 1S 0.00746 0.00522 -0.00037 0.00038 -0.00038 122 2S -0.01947 -0.01253 0.00090 -0.00049 0.00049 123 2PX -0.00014 -0.00421 -0.00181 0.00161 -0.00161 124 2PY -0.03041 -0.04534 0.00151 -0.00157 0.00118 125 2PZ 0.03041 0.04534 -0.00151 0.00118 -0.00157 126 3S -0.03826 -0.02080 0.00187 -0.00001 0.00001 127 3PX 0.01091 0.00353 -0.00132 0.00057 -0.00057 128 3PY -0.01888 -0.02474 0.00117 -0.00069 0.00066 129 3PZ 0.01888 0.02474 -0.00117 0.00066 -0.00069 130 4XX -0.00493 -0.00308 0.00001 0.00012 -0.00012 131 4YY 0.00356 0.00208 -0.00006 0.00004 0.00020 132 4ZZ 0.00356 0.00208 -0.00006 -0.00020 -0.00004 133 4XY 0.00150 0.00305 0.00008 -0.00002 -0.00015 134 4XZ -0.00150 -0.00305 -0.00008 -0.00015 -0.00002 135 4YZ -0.00664 -0.00409 0.00005 0.00026 -0.00026 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.13969 0.10133 118 3PX 0.00564 0.00316 0.00026 119 3PY 0.00399 0.00180 0.00013 0.00021 120 3PZ 0.00564 0.00316 0.00012 0.00013 0.00026 121 17 N 1S 0.00746 0.00522 -0.00038 0.00037 -0.00038 122 2S -0.01947 -0.01253 0.00049 -0.00090 0.00049 123 2PX 0.03041 0.04534 -0.00157 0.00151 -0.00118 124 2PY 0.00014 0.00421 0.00161 -0.00181 0.00161 125 2PZ 0.03041 0.04534 -0.00118 0.00151 -0.00157 126 3S -0.03826 -0.02080 0.00001 -0.00187 0.00001 127 3PX 0.01888 0.02474 -0.00069 0.00117 -0.00066 128 3PY -0.01091 -0.00353 0.00057 -0.00132 0.00057 129 3PZ 0.01888 0.02474 -0.00066 0.00117 -0.00069 130 4XX 0.00356 0.00208 -0.00004 0.00006 0.00020 131 4YY -0.00493 -0.00308 -0.00012 -0.00001 -0.00012 132 4ZZ 0.00356 0.00208 0.00020 0.00006 -0.00004 133 4XY 0.00150 0.00305 0.00002 -0.00008 -0.00015 134 4XZ 0.00664 0.00409 0.00026 0.00005 0.00026 135 4YZ 0.00150 0.00305 -0.00015 -0.00008 0.00002 121 122 123 124 125 121 17 N 1S 2.05981 122 2S -0.11907 0.40081 123 2PX 0.00000 0.00000 0.53110 124 2PY 0.00000 0.00000 0.00000 0.53110 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53110 126 3S -0.22669 0.50010 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.30744 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.30744 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.30744 130 4XX -0.01350 -0.00722 0.00000 0.00000 0.00000 131 4YY -0.01350 -0.00722 0.00000 0.00000 0.00000 132 4ZZ -0.01350 -0.00722 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.01606 134 4XZ 0.00000 0.00000 0.00000 0.01606 0.00000 135 4YZ 0.00000 0.00000 0.01606 0.00000 0.00000 126 127 128 129 130 126 3S 0.64215 127 3PX 0.00000 0.18062 128 3PY 0.00000 0.00000 0.18062 129 3PZ 0.00000 0.00000 0.00000 0.18062 130 4XX -0.00884 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00884 0.00000 0.00000 0.00000 -0.00019 132 4ZZ -0.00884 0.00000 0.00000 0.00000 -0.00019 133 4XY 0.00000 0.00000 0.00000 0.00784 0.00000 134 4XZ 0.00000 0.00000 0.00784 0.00000 0.00000 135 4YZ 0.00000 0.00784 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00019 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.01294 0.31572 3 2PX 0.00000 0.00000 0.39268 4 2PY 0.00000 0.00000 0.00000 0.39268 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39268 6 3S -0.03272 0.23337 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 10 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00191 0.03122 0.03193 0.03193 0.03660 17 2S -0.00100 0.01456 0.01674 0.01674 0.01945 18 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 19 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 20 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 21 3 H 1S -0.00191 0.03122 0.03660 0.03193 0.03193 22 2S -0.00100 0.01456 0.01945 0.01674 0.01674 23 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 24 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 25 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 26 4 H 1S -0.00191 0.03122 0.03193 0.03660 0.03193 27 2S -0.00100 0.01456 0.01674 0.01945 0.01674 28 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 29 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 30 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 33 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 34 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 37 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 38 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 40 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 41 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00004 0.00004 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 6 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 47 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00009 0.00020 0.00020 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 57 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 0.00000 -0.00011 -0.00011 63 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 65 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 66 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 67 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 68 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 69 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 72 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00004 0.00004 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00020 0.00020 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 82 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 87 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 93 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 96 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 97 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 98 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 99 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 100 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 107 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 112 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00009 0.00020 0.00000 0.00020 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00584 0.00584 0.00584 123 2PX -0.00014 0.00516 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00516 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00516 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01251 0.01251 0.01251 127 3PX -0.00077 0.00774 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00774 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00774 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 6 7 8 9 10 6 3S 0.29847 7 3PX 0.00000 0.07120 8 3PY 0.00000 0.00000 0.07120 9 3PZ 0.00000 0.00000 0.00000 0.07120 10 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 11 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 12 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 17 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 18 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 19 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 20 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 21 3 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 22 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 23 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 24 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 25 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 26 4 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 27 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 28 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 29 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 30 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 31 5 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 32 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 33 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 34 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00021 0.00000 36 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 37 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 38 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 40 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 42 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 43 4XY 0.00005 0.00005 0.00005 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 6 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 47 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 48 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 52 2S 0.00112 0.00097 0.00097 0.00003 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00038 0.00009 -0.00063 0.00000 0.00000 57 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 9 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 62 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 63 2PX 0.00000 0.00021 0.00000 0.00000 0.00000 64 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 65 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 66 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 67 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 68 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 69 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 70 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 71 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 72 4ZZ 0.00000 0.00000 0.00007 0.00008 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 0.00005 0.00000 0.00005 0.00005 0.00000 76 10 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 77 2S 0.00112 0.00003 0.00097 0.00097 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00038 0.00000 0.00009 -0.00063 0.00000 82 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 83 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 86 12 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 87 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 88 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 89 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 92 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 93 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 94 2PY 0.00000 0.00000 0.00021 0.00000 0.00000 95 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 96 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 97 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 98 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 99 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 100 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 101 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 102 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00038 -0.00063 0.00000 0.00009 0.00000 107 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 108 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 109 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 112 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 116 16 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 117 2S 0.00112 0.00097 0.00003 0.00097 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04566 0.00174 0.00174 0.00174 0.00062 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00007 0.00056 13 4XY 0.00000 0.00000 0.00150 14 4XZ 0.00000 0.00000 0.00000 0.00150 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 16 2 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 17 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 18 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 20 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 21 3 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 22 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 24 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 25 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 27 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 28 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 30 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00002 0.00005 0.00000 0.00000 37 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 38 3PY 0.00008 -0.00007 0.00005 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 -0.00002 0.00001 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00003 0.00002 -0.00002 0.00000 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 65 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 66 3S 0.00000 0.00000 0.00000 0.00000 0.00005 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 69 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00003 0.00000 0.00001 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00003 0.00000 0.00001 0.00000 -0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00001 0.00000 93 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 96 3S 0.00002 0.00000 0.00000 0.00005 0.00000 97 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00007 0.00008 0.00000 0.00005 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00002 0.00000 0.00001 -0.00002 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00002 -0.00003 0.00000 -0.00002 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 17 18 19 20 16 2 H 1S 0.21393 17 2S 0.09195 0.10133 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00026 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 21 3 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 22 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 23 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 27 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00009 0.00112 0.00000 0.00000 0.00000 37 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 38 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00003 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 -0.00001 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 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 67 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 68 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 69 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 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 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 82 2S 0.00031 0.00251 0.00000 0.00001 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 97 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 98 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 99 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00003 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 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00001 0.00000 0.00001 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.09195 0.10133 23 3PX 0.00000 0.00000 0.00021 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 4 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 27 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 28 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 37 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 38 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 39 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 47 2S 0.00031 0.00251 0.00001 0.00001 0.00000 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 57 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 66 3S 0.00009 0.00112 0.00000 0.00000 0.00000 67 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 69 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 95 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 97 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 98 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 99 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 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 -0.00003 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00001 0.00000 0.00001 108 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21393 27 2S 0.09195 0.10133 28 3PX 0.00000 0.00000 0.00026 29 3PY 0.00000 0.00000 0.00000 0.00021 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 37 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 38 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 57 2S 0.00031 0.00251 0.00001 0.00001 0.00000 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 65 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 67 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 68 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 69 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00251 0.00000 0.00001 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 96 3S 0.00009 0.00112 0.00000 0.00000 0.00000 97 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 99 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.01294 0.31572 33 2PX 0.00000 0.00000 0.39268 34 2PY 0.00000 0.00000 0.00000 0.39268 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39268 36 3S -0.03272 0.23337 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 40 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00565 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 6 H 1S -0.00191 0.03122 0.03193 0.03660 0.03193 47 2S -0.00100 0.01456 0.01674 0.01945 0.01674 48 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 49 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 50 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 51 7 H 1S -0.00191 0.03122 0.03193 0.03193 0.03660 52 2S -0.00100 0.01456 0.01674 0.01674 0.01945 53 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 54 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 55 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 56 8 H 1S -0.00191 0.03122 0.03660 0.03193 0.03193 57 2S -0.00100 0.01456 0.01945 0.01674 0.01674 58 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 59 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 60 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 63 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 64 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 66 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 67 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 68 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 69 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 70 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 77 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00020 0.00000 0.00020 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 87 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 0.00000 -0.00011 -0.00011 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 95 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 96 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 97 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 98 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 99 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 102 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00004 0.00004 106 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 107 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00009 0.00000 0.00020 0.00020 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 117 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00584 0.00584 0.00584 123 2PX -0.00014 0.00516 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00516 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00516 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01251 0.01251 0.01251 127 3PX -0.00077 0.00774 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00774 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00774 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 36 37 38 39 40 36 3S 0.29847 37 3PX 0.00000 0.07120 38 3PY 0.00000 0.00000 0.07120 39 3PZ 0.00000 0.00000 0.00000 0.07120 40 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 41 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 42 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 6 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 47 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 48 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 49 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 50 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 51 7 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 52 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 53 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 54 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 55 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 56 8 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 57 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 58 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 59 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 60 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 61 9 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 62 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 63 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 64 2PY 0.00000 0.00000 0.00021 0.00000 0.00000 65 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 66 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 67 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 68 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 69 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 70 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 71 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 72 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 77 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 81 11 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 82 2S 0.00112 0.00097 0.00003 0.00097 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00038 -0.00063 0.00000 0.00009 0.00000 87 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 88 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 92 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 93 2PX 0.00000 0.00021 0.00000 0.00000 0.00000 94 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 95 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 96 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 97 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 98 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 99 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 100 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 101 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 102 4ZZ 0.00000 0.00000 0.00007 0.00008 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 0.00005 0.00000 0.00005 0.00005 0.00000 106 14 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 107 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 108 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 112 2S 0.00112 0.00003 0.00097 0.00097 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00038 0.00000 0.00009 -0.00063 0.00000 117 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 118 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04566 0.00174 0.00174 0.00174 0.00062 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 41 42 43 44 45 41 4YY 0.00056 42 4ZZ 0.00007 0.00056 43 4XY 0.00000 0.00000 0.00150 44 4XZ 0.00000 0.00000 0.00000 0.00150 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 46 6 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 47 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 48 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 49 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 50 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 52 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 53 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 54 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 55 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 56 8 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 57 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 58 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 59 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 60 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 66 3S 0.00002 0.00000 0.00000 0.00005 0.00000 67 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00007 0.00008 0.00000 0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 -0.00003 0.00000 -0.00002 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00000 0.00001 -0.00002 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 95 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 96 3S 0.00000 0.00000 0.00000 0.00000 0.00005 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 99 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00000 0.00001 0.00000 -0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00003 0.00000 0.00001 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 47 48 49 50 46 6 H 1S 0.21393 47 2S 0.09195 0.10133 48 3PX 0.00000 0.00000 0.00026 49 3PY 0.00000 0.00000 0.00000 0.00021 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 7 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 52 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 55 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 56 8 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 57 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 58 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 66 3S 0.00009 0.00112 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 69 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 95 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 97 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 98 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 99 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00000 0.00001 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21393 52 2S 0.09195 0.10133 53 3PX 0.00000 0.00000 0.00026 54 3PY 0.00000 0.00000 0.00000 0.00026 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 56 8 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 57 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 58 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 67 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 68 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 69 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 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 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 77 2S 0.00031 0.00251 0.00001 0.00000 0.00001 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 98 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 99 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00000 0.00001 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21393 57 2S 0.09195 0.10133 58 3PX 0.00000 0.00000 0.00021 59 3PY 0.00000 0.00000 0.00000 0.00026 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 67 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 68 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 69 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00251 0.00001 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 96 3S 0.00009 0.00112 0.00000 0.00000 0.00000 97 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 99 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 C 1S 2.05256 62 2S -0.01294 0.31572 63 2PX 0.00000 0.00000 0.39268 64 2PY 0.00000 0.00000 0.00000 0.39268 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39268 66 3S -0.03272 0.23337 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 70 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 71 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 72 4ZZ -0.00111 -0.00565 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 H 1S -0.00191 0.03122 0.03660 0.03193 0.03193 77 2S -0.00100 0.01456 0.01945 0.01674 0.01674 78 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 79 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 80 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 81 11 H 1S -0.00191 0.03122 0.03193 0.03660 0.03193 82 2S -0.00100 0.01456 0.01674 0.01945 0.01674 83 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 84 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 85 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 86 12 H 1S -0.00191 0.03122 0.03193 0.03193 0.03660 87 2S -0.00100 0.01456 0.01674 0.01674 0.01945 88 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 89 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 90 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 93 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 94 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 97 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 98 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 100 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 101 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00004 0.00004 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00020 0.00020 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 112 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 117 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00584 0.00584 0.00584 123 2PX -0.00014 0.00516 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00516 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00516 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01251 0.01251 0.01251 127 3PX -0.00077 0.00774 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00774 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00774 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 66 67 68 69 70 66 3S 0.29847 67 3PX 0.00000 0.07120 68 3PY 0.00000 0.00000 0.07120 69 3PZ 0.00000 0.00000 0.00000 0.07120 70 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 71 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 72 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 77 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 78 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 79 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 80 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 81 11 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 82 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 83 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 84 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 85 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 86 12 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 87 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 88 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 89 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 90 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 91 13 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 92 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 93 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 94 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00021 0.00000 96 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 97 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 98 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 99 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 100 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 101 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 102 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 103 4XY 0.00005 0.00005 0.00005 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 14 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 107 2S 0.00112 0.00097 0.00097 0.00003 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 0.00009 -0.00063 0.00000 0.00000 112 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 116 16 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 117 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 118 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04566 0.00174 0.00174 0.00174 0.00062 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 71 72 73 74 75 71 4YY 0.00056 72 4ZZ 0.00007 0.00056 73 4XY 0.00000 0.00000 0.00150 74 4XZ 0.00000 0.00000 0.00000 0.00150 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 76 10 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 77 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 78 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 79 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 80 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 81 11 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 82 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 83 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 84 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 85 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 86 12 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 87 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 88 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 89 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 90 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00002 0.00005 0.00000 0.00000 97 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 98 3PY 0.00008 -0.00007 0.00005 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00002 -0.00002 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 -0.00002 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 77 78 79 80 76 10 H 1S 0.21393 77 2S 0.09195 0.10133 78 3PX 0.00000 0.00000 0.00021 79 3PY 0.00000 0.00000 0.00000 0.00026 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 81 11 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 82 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 83 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 84 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 87 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 88 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 98 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 99 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00001 0.00001 0.00000 118 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21393 82 2S 0.09195 0.10133 83 3PX 0.00000 0.00000 0.00026 84 3PY 0.00000 0.00000 0.00000 0.00021 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 86 12 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 87 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 97 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 98 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21393 87 2S 0.09195 0.10133 88 3PX 0.00000 0.00000 0.00026 89 3PY 0.00000 0.00000 0.00000 0.00026 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00009 0.00112 0.00000 0.00000 0.00000 97 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 99 3PZ 0.00002 0.00003 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 -0.00001 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05256 92 2S -0.01294 0.31572 93 2PX 0.00000 0.00000 0.39268 94 2PY 0.00000 0.00000 0.00000 0.39268 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39268 96 3S -0.03272 0.23337 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 100 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 101 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 102 4ZZ -0.00111 -0.00565 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 14 H 1S -0.00191 0.03122 0.03193 0.03193 0.03660 107 2S -0.00100 0.01456 0.01674 0.01674 0.01945 108 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 109 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 110 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 111 15 H 1S -0.00191 0.03122 0.03660 0.03193 0.03193 112 2S -0.00100 0.01456 0.01945 0.01674 0.01674 113 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 114 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 115 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 116 16 H 1S -0.00191 0.03122 0.03193 0.03660 0.03193 117 2S -0.00100 0.01456 0.01674 0.01945 0.01674 118 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 119 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 120 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00584 0.00584 0.00584 123 2PX -0.00014 0.00516 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00516 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00516 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01251 0.01251 0.01251 127 3PX -0.00077 0.00774 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00774 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00774 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 96 97 98 99 100 96 3S 0.29847 97 3PX 0.00000 0.07120 98 3PY 0.00000 0.00000 0.07120 99 3PZ 0.00000 0.00000 0.00000 0.07120 100 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 101 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 102 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 14 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 107 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 108 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 109 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 110 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 111 15 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 112 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 113 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 114 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 115 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 116 16 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 117 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 118 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 119 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 120 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04566 0.00174 0.00174 0.00174 0.00062 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 107 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 108 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 112 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 113 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 114 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 115 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 117 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 118 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05981 122 2S -0.02646 0.40081 123 2PX 0.00000 0.00000 0.53110 124 2PY 0.00000 0.00000 0.00000 0.53110 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53110 126 3S -0.03896 0.38783 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64215 127 3PX 0.00000 0.18062 128 3PY 0.00000 0.00000 0.18062 129 3PZ 0.00000 0.00000 0.00000 0.18062 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69693 4 2PY 0.69693 5 2PZ 0.69693 6 3S 0.60781 7 3PX 0.27016 8 3PY 0.27016 9 3PZ 0.27016 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52577 17 2S 0.28075 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52577 22 2S 0.28075 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52577 27 2S 0.28075 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69693 34 2PY 0.69693 35 2PZ 0.69693 36 3S 0.60781 37 3PX 0.27016 38 3PY 0.27016 39 3PZ 0.27016 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52577 47 2S 0.28075 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52577 52 2S 0.28075 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52577 57 2S 0.28075 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69693 64 2PY 0.69693 65 2PZ 0.69693 66 3S 0.60781 67 3PX 0.27016 68 3PY 0.27016 69 3PZ 0.27016 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52577 77 2S 0.28075 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52577 82 2S 0.28075 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28075 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69693 94 2PY 0.69693 95 2PZ 0.69693 96 3S 0.60781 97 3PX 0.27016 98 3PY 0.27016 99 3PZ 0.27016 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52577 107 2S 0.28075 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52577 112 2S 0.28075 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52577 117 2S 0.28075 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82466 124 2PY 0.82466 125 2PZ 0.82466 126 3S 0.88682 127 3PX 0.41433 128 3PY 0.41433 129 3PZ 0.41433 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928635 0.390119 0.390119 0.390119 -0.045904 -0.002989 2 H 0.390119 0.499899 -0.023035 -0.023035 0.003861 0.000010 3 H 0.390119 -0.023035 0.499899 -0.023035 -0.002989 0.003156 4 H 0.390119 -0.023035 -0.023035 0.499899 -0.002989 -0.000389 5 C -0.045904 0.003861 -0.002989 -0.002989 4.928635 0.390119 6 H -0.002989 0.000010 0.003156 -0.000389 0.390119 0.499899 7 H 0.003861 -0.000192 0.000010 0.000010 0.390119 -0.023035 8 H -0.002989 0.000010 -0.000389 0.003156 0.390119 -0.023035 9 C -0.045904 -0.002989 0.003861 -0.002989 -0.045904 0.003861 10 H 0.003861 0.000010 -0.000192 0.000010 -0.002989 0.000010 11 H -0.002989 0.003156 0.000010 -0.000389 0.003861 -0.000192 12 H -0.002989 -0.000389 0.000010 0.003156 -0.002989 0.000010 13 C -0.045904 -0.002989 -0.002989 0.003861 -0.045904 -0.002989 14 H -0.002989 -0.000389 0.003156 0.000010 -0.002989 0.003156 15 H -0.002989 0.003156 -0.000389 0.000010 0.003861 0.000010 16 H 0.003861 0.000010 0.000010 -0.000192 -0.002989 -0.000389 17 N 0.240644 -0.028839 -0.028839 -0.028839 0.240644 -0.028839 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045904 0.003861 -0.002989 -0.002989 2 H -0.000192 0.000010 -0.002989 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003861 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002989 0.000010 -0.000389 0.003156 5 C 0.390119 0.390119 -0.045904 -0.002989 0.003861 -0.002989 6 H -0.023035 -0.023035 0.003861 0.000010 -0.000192 0.000010 7 H 0.499899 -0.023035 -0.002989 0.003156 0.000010 -0.000389 8 H -0.023035 0.499899 -0.002989 -0.000389 0.000010 0.003156 9 C -0.002989 -0.002989 4.928635 0.390119 0.390119 0.390119 10 H 0.003156 -0.000389 0.390119 0.499899 -0.023035 -0.023035 11 H 0.000010 0.000010 0.390119 -0.023035 0.499899 -0.023035 12 H -0.000389 0.003156 0.390119 -0.023035 -0.023035 0.499899 13 C -0.002989 0.003861 -0.045904 -0.002989 -0.002989 0.003861 14 H -0.000389 0.000010 0.003861 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002989 -0.000389 0.003156 0.000010 16 H 0.003156 0.000010 -0.002989 0.003156 -0.000389 0.000010 17 N -0.028839 -0.028839 0.240644 -0.028839 -0.028839 -0.028839 13 14 15 16 17 1 C -0.045904 -0.002989 -0.002989 0.003861 0.240644 2 H -0.002989 -0.000389 0.003156 0.000010 -0.028839 3 H -0.002989 0.003156 -0.000389 0.000010 -0.028839 4 H 0.003861 0.000010 0.000010 -0.000192 -0.028839 5 C -0.045904 -0.002989 0.003861 -0.002989 0.240644 6 H -0.002989 0.003156 0.000010 -0.000389 -0.028839 7 H -0.002989 -0.000389 0.000010 0.003156 -0.028839 8 H 0.003861 0.000010 -0.000192 0.000010 -0.028839 9 C -0.045904 0.003861 -0.002989 -0.002989 0.240644 10 H -0.002989 0.000010 -0.000389 0.003156 -0.028839 11 H -0.002989 0.000010 0.003156 -0.000389 -0.028839 12 H 0.003861 -0.000192 0.000010 0.000010 -0.028839 13 C 4.928635 0.390119 0.390119 0.390119 0.240644 14 H 0.390119 0.499899 -0.023035 -0.023035 -0.028839 15 H 0.390119 -0.023035 0.499899 -0.023035 -0.028839 16 H 0.390119 -0.023035 -0.023035 0.499899 -0.028839 17 N 0.240644 -0.028839 -0.028839 -0.028839 6.780692 Mulliken charges: 1 1 C -0.195573 2 H 0.181624 3 H 0.181624 4 H 0.181624 5 C -0.195573 6 H 0.181624 7 H 0.181624 8 H 0.181624 9 C -0.195573 10 H 0.181624 11 H 0.181624 12 H 0.181624 13 C -0.195573 14 H 0.181624 15 H 0.181624 16 H 0.181624 17 N -0.397200 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349300 5 C 0.349300 9 C 0.349300 13 C 0.349300 17 N -0.397200 APT charges: 1 1 C 0.190837 2 H 0.049943 3 H 0.049943 4 H 0.049943 5 C 0.190837 6 H 0.049943 7 H 0.049943 8 H 0.049943 9 C 0.190837 10 H 0.049943 11 H 0.049943 12 H 0.049943 13 C 0.190837 14 H 0.049943 15 H 0.049943 16 H 0.049943 17 N -0.362667 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340667 5 C 0.340667 9 C 0.340667 13 C 0.340667 17 N -0.362667 Electronic spatial extent (au): = 447.1587 Charge= 1.0000 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= -25.8375 YY= -25.8375 ZZ= -25.8375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1092 YYYY= -181.1092 ZZZZ= -181.1092 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9886 XXZZ= -53.9886 YYZZ= -53.9886 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130792553530D+02 E-N=-9.116190316985D+02 KE= 2.120111809706D+02 Symmetry A KE= 8.621760755589D+01 Symmetry B1 KE= 4.193119113825D+01 Symmetry B2 KE= 4.193119113825D+01 Symmetry B3 KE= 4.193119113825D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648785 21.960539 2 (T2)--O -10.414351 15.884881 3 (T2)--O -10.414351 15.884881 4 (T2)--O -10.414351 15.884881 5 (A1)--O -10.414332 15.880950 6 (A1)--O -1.196374 1.779355 7 (T2)--O -0.925527 1.425038 8 (T2)--O -0.925527 1.425038 9 (T2)--O -0.925527 1.425038 10 (A1)--O -0.807444 1.477580 11 (T2)--O -0.698925 1.209707 12 (T2)--O -0.698925 1.209707 13 (T2)--O -0.698925 1.209707 14 (E)--O -0.622463 1.005190 15 (E)--O -0.622463 1.005190 16 (T1)--O -0.580353 1.123477 17 (T1)--O -0.580353 1.123477 18 (T1)--O -0.580353 1.123477 19 (T2)--O -0.579325 1.322492 20 (T2)--O -0.579325 1.322492 21 (T2)--O -0.579325 1.322492 22 (A1)--V -0.133040 1.097999 23 (A1)--V -0.068658 1.893965 24 (T2)--V -0.066636 1.237478 25 (T2)--V -0.066636 1.237478 26 (T2)--V -0.066636 1.237478 27 (T2)--V -0.026325 1.422878 28 (T2)--V -0.026325 1.422878 29 (T2)--V -0.026325 1.422878 30 (E)--V -0.011606 0.925552 31 (E)--V -0.011606 0.925552 32 (T2)--V -0.004282 1.250470 33 (T2)--V -0.004282 1.250470 34 (T2)--V -0.004282 1.250470 35 (T1)--V 0.038865 1.082402 36 (T1)--V 0.038865 1.082402 37 (T1)--V 0.038865 1.082402 38 (T2)--V 0.291639 1.860527 39 (T2)--V 0.291639 1.860527 40 (T2)--V 0.291639 1.860527 41 (E)--V 0.296789 1.612225 42 (E)--V 0.296789 1.612225 43 (A1)--V 0.371257 2.561504 44 (T2)--V 0.448413 1.799496 45 (T2)--V 0.448413 1.799496 46 (T2)--V 0.448413 1.799496 47 (T2)--V 0.548236 2.690115 48 (T2)--V 0.548236 2.690115 49 (T2)--V 0.548236 2.690115 50 (T1)--V 0.624787 2.184303 51 (T1)--V 0.624787 2.184303 52 (T1)--V 0.624787 2.184303 53 (T1)--V 0.678513 2.039232 54 (T1)--V 0.678513 2.039232 55 (T1)--V 0.678513 2.039232 56 (A1)--V 0.679618 2.465167 57 (A1)--V 0.730004 2.008441 58 (T2)--V 0.731174 2.542703 59 (T2)--V 0.731174 2.542703 60 (T2)--V 0.731174 2.542703 61 (E)--V 0.738274 2.409736 62 (E)--V 0.738274 2.409736 63 (T2)--V 0.779158 2.514971 64 (T2)--V 0.779158 2.514971 65 (T2)--V 0.779158 2.514971 66 (E)--V 1.035904 2.366742 67 (E)--V 1.035904 2.366742 68 (T2)--V 1.274905 2.475830 69 (T2)--V 1.274905 2.475830 70 (T2)--V 1.274905 2.475830 71 (T1)--V 1.302831 2.559902 72 (T1)--V 1.302831 2.559902 73 (T1)--V 1.302831 2.559902 74 (A1)--V 1.588107 3.270638 75 (T2)--V 1.618716 3.118693 76 (T2)--V 1.618716 3.118693 77 (T2)--V 1.618716 3.118693 78 (E)--V 1.639062 2.948479 79 (E)--V 1.639062 2.948479 80 (T2)--V 1.692713 3.372139 81 (T2)--V 1.692713 3.372139 82 (T2)--V 1.692713 3.372139 83 (T1)--V 1.822239 2.892478 84 (T1)--V 1.822239 2.892478 85 (T1)--V 1.822239 2.892478 86 (A2)--V 1.836576 2.834231 87 (T2)--V 1.868494 3.234619 88 (T2)--V 1.868494 3.234619 89 (T2)--V 1.868494 3.234619 90 (A1)--V 1.905968 3.698459 91 (T1)--V 1.913148 3.202418 92 (T1)--V 1.913148 3.202418 93 (T1)--V 1.913148 3.202418 94 (E)--V 1.923547 3.138726 95 (E)--V 1.923547 3.138726 96 (T2)--V 2.105004 3.465451 97 (T2)--V 2.105004 3.465451 98 (T2)--V 2.105004 3.465451 99 (T1)--V 2.218225 3.347348 100 (T1)--V 2.218225 3.347348 101 (T1)--V 2.218225 3.347348 102 (E)--V 2.407207 3.679626 103 (E)--V 2.407207 3.679626 104 (T2)--V 2.441382 3.627478 105 (T2)--V 2.441382 3.627478 106 (T2)--V 2.441382 3.627478 107 (A1)--V 2.472235 3.568493 108 (T2)--V 2.478324 3.769473 109 (T2)--V 2.478324 3.769473 110 (T2)--V 2.478324 3.769473 111 (T1)--V 2.664047 3.788404 112 (T1)--V 2.664047 3.788404 113 (T1)--V 2.664047 3.788404 114 (E)--V 2.712581 4.020424 115 (E)--V 2.712581 4.020424 116 (T2)--V 2.752639 4.201498 117 (T2)--V 2.752639 4.201498 118 (T2)--V 2.752639 4.201498 119 (A1)--V 2.959814 4.909500 120 (T2)--V 3.037611 4.951308 121 (T2)--V 3.037611 4.951308 122 (T2)--V 3.037611 4.951308 123 (T1)--V 3.205213 5.056577 124 (T1)--V 3.205213 5.056577 125 (T1)--V 3.205213 5.056577 126 (T2)--V 3.233245 5.098965 127 (T2)--V 3.233245 5.098965 128 (T2)--V 3.233245 5.098965 129 (E)--V 3.324403 5.147036 130 (E)--V 3.324403 5.147036 131 (A1)--V 3.963055 10.540534 132 (A1)--V 4.311223 10.095549 133 (T2)--V 4.331712 10.115339 134 (T2)--V 4.331712 10.115339 135 (T2)--V 4.331712 10.115339 Total kinetic energy from orbitals= 2.120111809706D+02 Exact polarizability: 47.617 0.000 47.617 0.000 0.000 47.617 Approx polarizability: 63.543 0.000 63.543 0.000 0.000 63.543 ******************************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: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11522 -0.47641 3 C 1 S Ryd( 3S) 0.00132 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13154 5 C 1 px Val( 2p) 1.11807 -0.28835 6 C 1 px Ryd( 3p) 0.00313 0.48241 7 C 1 py Val( 2p) 1.11807 -0.28835 8 C 1 py Ryd( 3p) 0.00313 0.48241 9 C 1 pz Val( 2p) 1.11807 -0.28835 10 C 1 pz Ryd( 3p) 0.00313 0.48241 11 C 1 dxy Ryd( 3d) 0.00114 2.26503 12 C 1 dxz Ryd( 3d) 0.00114 2.26503 13 C 1 dyz Ryd( 3d) 0.00114 2.26503 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85420 15 C 1 dz2 Ryd( 3d) 0.00017 1.85420 16 H 2 S Val( 1S) 0.72994 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00019 2.37453 19 H 2 py Ryd( 2p) 0.00019 2.37453 20 H 2 pz Ryd( 2p) 0.00012 2.35340 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00012 2.35340 24 H 3 py Ryd( 2p) 0.00019 2.37453 25 H 3 pz Ryd( 2p) 0.00019 2.37453 26 H 4 S Val( 1S) 0.72994 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37453 29 H 4 py Ryd( 2p) 0.00012 2.35340 30 H 4 pz Ryd( 2p) 0.00019 2.37453 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11522 -0.47641 33 C 5 S Ryd( 3S) 0.00132 1.10845 34 C 5 S Ryd( 4S) 0.00001 4.13154 35 C 5 px Val( 2p) 1.11807 -0.28835 36 C 5 px Ryd( 3p) 0.00313 0.48241 37 C 5 py Val( 2p) 1.11807 -0.28835 38 C 5 py Ryd( 3p) 0.00313 0.48241 39 C 5 pz Val( 2p) 1.11807 -0.28835 40 C 5 pz Ryd( 3p) 0.00313 0.48241 41 C 5 dxy Ryd( 3d) 0.00114 2.26503 42 C 5 dxz Ryd( 3d) 0.00114 2.26503 43 C 5 dyz Ryd( 3d) 0.00114 2.26503 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85420 45 C 5 dz2 Ryd( 3d) 0.00017 1.85420 46 H 6 S Val( 1S) 0.72994 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37453 49 H 6 py Ryd( 2p) 0.00012 2.35340 50 H 6 pz Ryd( 2p) 0.00019 2.37453 51 H 7 S Val( 1S) 0.72994 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37453 54 H 7 py Ryd( 2p) 0.00019 2.37453 55 H 7 pz Ryd( 2p) 0.00012 2.35340 56 H 8 S Val( 1S) 0.72994 -0.09193 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35340 59 H 8 py Ryd( 2p) 0.00019 2.37453 60 H 8 pz Ryd( 2p) 0.00019 2.37453 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11522 -0.47641 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13154 65 C 9 px Val( 2p) 1.11807 -0.28835 66 C 9 px Ryd( 3p) 0.00313 0.48241 67 C 9 py Val( 2p) 1.11807 -0.28835 68 C 9 py Ryd( 3p) 0.00313 0.48241 69 C 9 pz Val( 2p) 1.11807 -0.28835 70 C 9 pz Ryd( 3p) 0.00313 0.48241 71 C 9 dxy Ryd( 3d) 0.00114 2.26503 72 C 9 dxz Ryd( 3d) 0.00114 2.26503 73 C 9 dyz Ryd( 3d) 0.00114 2.26503 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85420 75 C 9 dz2 Ryd( 3d) 0.00017 1.85420 76 H 10 S Val( 1S) 0.72994 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35340 79 H 10 py Ryd( 2p) 0.00019 2.37453 80 H 10 pz Ryd( 2p) 0.00019 2.37453 81 H 11 S Val( 1S) 0.72994 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37453 84 H 11 py Ryd( 2p) 0.00012 2.35340 85 H 11 pz Ryd( 2p) 0.00019 2.37453 86 H 12 S Val( 1S) 0.72994 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37453 89 H 12 py Ryd( 2p) 0.00019 2.37453 90 H 12 pz Ryd( 2p) 0.00012 2.35340 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11522 -0.47641 93 C 13 S Ryd( 3S) 0.00132 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13154 95 C 13 px Val( 2p) 1.11807 -0.28835 96 C 13 px Ryd( 3p) 0.00313 0.48241 97 C 13 py Val( 2p) 1.11807 -0.28835 98 C 13 py Ryd( 3p) 0.00313 0.48241 99 C 13 pz Val( 2p) 1.11807 -0.28835 100 C 13 pz Ryd( 3p) 0.00313 0.48241 101 C 13 dxy Ryd( 3d) 0.00114 2.26503 102 C 13 dxz Ryd( 3d) 0.00114 2.26503 103 C 13 dyz Ryd( 3d) 0.00114 2.26503 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85420 105 C 13 dz2 Ryd( 3d) 0.00017 1.85420 106 H 14 S Val( 1S) 0.72994 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00019 2.37453 109 H 14 py Ryd( 2p) 0.00019 2.37453 110 H 14 pz Ryd( 2p) 0.00012 2.35340 111 H 15 S Val( 1S) 0.72994 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00012 2.35340 114 H 15 py Ryd( 2p) 0.00019 2.37453 115 H 15 pz Ryd( 2p) 0.00019 2.37453 116 H 16 S Val( 1S) 0.72994 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37453 119 H 16 py Ryd( 2p) 0.00012 2.35340 120 H 16 pz Ryd( 2p) 0.00019 2.37453 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25389 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57271 124 N 17 S Ryd( 4S) 0.00000 3.84406 125 N 17 px Val( 2p) 1.34527 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77523 127 N 17 py Val( 2p) 1.34527 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77523 129 N 17 pz Val( 2p) 1.34527 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77523 131 N 17 dxy Ryd( 3d) 0.00106 2.14121 132 N 17 dxz Ryd( 3d) 0.00106 2.14121 133 N 17 dyz Ryd( 3d) 0.00106 2.14121 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71272 135 N 17 dz2 Ryd( 3d) 0.00070 1.71272 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48339 1.99947 4.46943 0.01449 6.48339 H 2 0.26905 0.00000 0.72994 0.00100 0.73095 H 3 0.26905 0.00000 0.72994 0.00100 0.73095 H 4 0.26905 0.00000 0.72994 0.00100 0.73095 C 5 -0.48339 1.99947 4.46943 0.01449 6.48339 H 6 0.26905 0.00000 0.72994 0.00100 0.73095 H 7 0.26905 0.00000 0.72994 0.00100 0.73095 H 8 0.26905 0.00000 0.72994 0.00100 0.73095 C 9 -0.48339 1.99947 4.46943 0.01449 6.48339 H 10 0.26905 0.00000 0.72994 0.00100 0.73095 H 11 0.26905 0.00000 0.72994 0.00100 0.73095 H 12 0.26905 0.00000 0.72994 0.00100 0.73095 C 13 -0.48339 1.99947 4.46943 0.01449 6.48339 H 14 0.26905 0.00000 0.72994 0.00100 0.73095 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26905 0.00000 0.72994 0.00100 0.73095 N 17 -0.29512 1.99950 5.28971 0.00591 7.29512 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.47( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.72( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0203 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0293 0.0293 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0203 0.0293 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.47( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.72( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0293 -0.0203 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0293 0.0293 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.47( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.72( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0293 -0.0293 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0203 -0.0293 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.47( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.72( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0293 0.0203 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0203 -0.0293 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2390 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90679 45(v),125(v),128(v),134(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 23(v),120(v),129(v),133(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90679 89(v),121(v),124(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90679 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91450 25. RY*( 4) C 1 0.00027 0.83218 26. RY*( 5) C 1 0.00001 2.16126 27. RY*( 6) C 1 0.00001 2.16117 28. RY*( 7) C 1 0.00001 2.15989 29. RY*( 8) C 1 0.00001 1.83150 30. RY*( 9) C 1 0.00001 1.83148 31. RY*( 10) C 1 0.00000 3.88480 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17028 34. RY*( 3) H 2 0.00005 2.15982 35. RY*( 4) H 2 0.00000 2.77207 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17028 38. RY*( 3) H 3 0.00005 2.15982 39. RY*( 4) H 3 0.00000 2.77207 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17028 42. RY*( 3) H 4 0.00005 2.15982 43. RY*( 4) H 4 0.00000 2.77207 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91450 47. RY*( 4) C 5 0.00027 0.83218 48. RY*( 5) C 5 0.00001 2.16126 49. RY*( 6) C 5 0.00001 2.16117 50. RY*( 7) C 5 0.00001 2.15989 51. RY*( 8) C 5 0.00001 1.83150 52. RY*( 9) C 5 0.00001 1.83148 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17028 56. RY*( 3) H 6 0.00005 2.15982 57. RY*( 4) H 6 0.00000 2.77207 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17028 60. RY*( 3) H 7 0.00005 2.15982 61. RY*( 4) H 7 0.00000 2.77207 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17028 64. RY*( 3) H 8 0.00005 2.15982 65. RY*( 4) H 8 0.00000 2.77207 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91450 69. RY*( 4) C 9 0.00027 0.83218 70. RY*( 5) C 9 0.00001 2.16126 71. RY*( 6) C 9 0.00001 2.16117 72. RY*( 7) C 9 0.00001 2.15989 73. RY*( 8) C 9 0.00001 1.83150 74. RY*( 9) C 9 0.00001 1.83148 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17028 78. RY*( 3) H 10 0.00005 2.15982 79. RY*( 4) H 10 0.00000 2.77207 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17028 82. RY*( 3) H 11 0.00005 2.15982 83. RY*( 4) H 11 0.00000 2.77207 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17028 86. RY*( 3) H 12 0.00005 2.15982 87. RY*( 4) H 12 0.00000 2.77207 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91450 91. RY*( 4) C 13 0.00027 0.83218 92. RY*( 5) C 13 0.00001 2.16126 93. RY*( 6) C 13 0.00001 2.16117 94. RY*( 7) C 13 0.00001 2.15989 95. RY*( 8) C 13 0.00001 1.83150 96. RY*( 9) C 13 0.00001 1.83148 97. RY*( 10) C 13 0.00000 3.88480 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17028 100. RY*( 3) H 14 0.00005 2.15982 101. RY*( 4) H 14 0.00000 2.77207 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17028 104. RY*( 3) H 15 0.00005 2.15982 105. RY*( 4) H 15 0.00000 2.77207 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17028 108. RY*( 3) H 16 0.00005 2.15982 109. RY*( 4) H 16 0.00000 2.77207 110. RY*( 1) N 17 0.00070 1.71272 111. RY*( 2) N 17 0.00070 1.71272 112. RY*( 3) N 17 0.00062 1.57241 113. RY*( 4) N 17 0.00058 2.12422 114. RY*( 5) N 17 0.00058 2.12422 115. RY*( 6) N 17 0.00058 2.12422 116. RY*( 7) N 17 0.00022 0.78995 117. RY*( 8) N 17 0.00022 0.78995 118. RY*( 9) N 17 0.00022 0.78995 119. RY*( 10) N 17 0.00000 3.84406 120. BD*( 1) C 1 - H 2 0.00458 0.27781 121. BD*( 1) C 1 - H 3 0.00458 0.27781 122. BD*( 1) C 1 - H 4 0.00458 0.27781 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27781 125. BD*( 1) C 5 - H 7 0.00458 0.27781 126. BD*( 1) C 5 - H 8 0.00458 0.27781 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27781 129. BD*( 1) C 9 - H 11 0.00458 0.27781 130. BD*( 1) C 9 - H 12 0.00458 0.27781 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27781 133. BD*( 1) C 13 - H 15 0.00458 0.27781 134. BD*( 1) C 13 - H 16 0.00458 0.27781 135. BD*( 1) C 13 - N 17 0.01803 0.06146 ------------------------------- Total Lewis 41.82967 ( 99.5944%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 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 --- -0.0004 0.0004 0.0009 22.4056 22.4056 22.4057 Low frequencies --- 188.7251 292.7157 292.7157 Diagonal vibrational polarizability: 1.3984553 1.3984553 1.3984553 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 A2 T1 T1 Frequencies -- 188.7251 292.7147 292.7147 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0211 0.0522 0.0522 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.02 0.01 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.03 0.04 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 -0.01 -0.02 0.01 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 -0.01 -0.02 -0.01 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.02 0.01 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.04 -0.04 -0.02 -0.28 -0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 10 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.01 0.01 11 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.03 -0.02 0.04 12 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.01 -0.02 0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.01 -0.02 -0.04 15 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.01 -0.01 16 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.04 -0.02 -0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 292.7147 361.8669 361.8669 Red. masses -- 1.0331 2.3480 2.3480 Frc consts -- 0.0522 0.1812 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.21 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.21 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 10 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 11 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 12 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 13 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 14 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 15 1 -0.03 -0.21 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 16 1 -0.21 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.2620 456.2620 456.2620 Red. masses -- 2.3673 2.3673 2.3673 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2522 0.2522 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 -0.01 -0.01 0.23 3 1 0.01 0.01 -0.15 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.01 -0.15 0.03 -0.30 -0.14 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.02 0.15 0.03 -0.30 0.14 0.21 0.20 0.03 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.00 0.01 0.01 0.22 8 1 0.02 0.02 0.15 0.30 -0.03 -0.14 0.20 0.21 0.03 9 6 0.09 0.09 0.00 -0.06 0.06 0.15 0.11 -0.11 0.02 10 1 0.30 0.02 -0.14 0.02 -0.02 0.15 0.20 -0.21 0.03 11 1 0.03 0.30 0.14 0.02 -0.02 0.15 0.21 -0.20 0.03 12 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 13 6 0.09 0.09 0.00 -0.06 0.06 -0.15 -0.11 0.11 0.02 14 1 0.17 0.17 0.00 -0.13 0.13 -0.28 -0.01 0.00 0.22 15 1 0.30 0.03 0.14 0.02 -0.02 -0.15 -0.20 0.21 0.03 16 1 0.02 0.30 -0.14 0.02 -0.02 -0.15 -0.21 0.20 0.03 17 7 -0.11 -0.10 0.00 -0.10 0.11 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.7007 940.5839 940.5839 Red. masses -- 4.0046 2.6881 2.6881 Frc consts -- 1.2770 1.4012 1.4012 IR Inten -- 0.0000 21.7838 21.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.07 0.07 0.00 0.12 0.12 0.15 2 1 0.15 0.15 0.14 0.23 0.23 0.30 0.03 0.03 -0.03 3 1 0.14 0.15 0.15 -0.12 -0.14 0.01 0.11 0.15 0.11 4 1 0.15 0.14 0.15 -0.14 -0.12 0.01 0.15 0.11 0.11 5 6 -0.15 -0.15 0.15 -0.12 -0.12 0.08 0.07 0.07 -0.12 6 1 -0.15 -0.14 0.15 0.03 0.04 0.06 0.20 0.16 -0.09 7 1 -0.15 -0.15 0.14 -0.21 -0.21 0.24 -0.10 -0.10 0.19 8 1 -0.14 -0.15 0.15 0.04 0.03 0.06 0.16 0.20 -0.09 9 6 0.15 -0.15 -0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 10 1 0.14 -0.15 -0.15 0.01 -0.04 0.10 0.27 -0.15 -0.20 11 1 0.15 -0.14 -0.15 0.12 -0.15 -0.03 -0.11 0.22 0.22 12 1 0.15 -0.15 -0.14 -0.24 0.19 0.27 0.02 0.15 0.08 13 6 -0.15 0.15 -0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 14 1 -0.15 0.15 -0.14 0.19 -0.24 0.27 0.15 0.02 0.08 15 1 -0.14 0.15 -0.15 -0.15 0.12 -0.03 0.22 -0.11 0.22 16 1 -0.15 0.14 -0.15 -0.04 0.01 0.10 -0.15 0.27 -0.20 17 7 0.00 0.00 0.00 0.05 0.05 -0.23 -0.16 -0.16 -0.07 13 14 15 T2 T1 T1 Frequencies -- 940.5839 1077.8270 1077.8270 Red. masses -- 2.6881 1.1940 1.1940 Frc consts -- 1.4012 0.8172 0.8172 IR Inten -- 21.7838 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.04 0.01 -0.06 0.01 -0.04 0.03 2 1 -0.09 0.09 0.00 0.17 0.24 0.28 -0.17 -0.04 -0.15 3 1 -0.26 -0.14 -0.22 -0.22 -0.24 -0.07 -0.07 0.04 -0.14 4 1 0.14 0.26 0.22 -0.17 -0.07 0.07 0.18 0.22 0.14 5 6 0.04 -0.04 0.00 0.04 0.01 0.06 0.01 -0.04 -0.03 6 1 0.14 0.26 -0.22 -0.17 -0.07 -0.07 0.18 0.22 -0.14 7 1 -0.09 0.09 0.00 0.17 0.24 -0.28 -0.17 -0.04 0.15 8 1 -0.26 -0.14 0.22 -0.22 -0.24 0.07 -0.07 0.04 0.14 9 6 -0.10 0.10 0.14 -0.04 -0.01 -0.03 -0.01 0.04 -0.06 10 1 -0.14 0.19 0.10 0.22 -0.18 -0.14 0.07 -0.17 0.07 11 1 -0.19 0.14 0.10 0.04 0.07 0.14 0.24 -0.22 -0.07 12 1 0.04 -0.04 -0.12 -0.04 0.17 0.15 -0.24 0.17 0.28 13 6 -0.10 0.10 -0.14 -0.04 -0.01 0.03 -0.01 0.04 0.06 14 1 0.04 -0.04 0.12 -0.04 0.17 -0.15 -0.24 0.17 -0.28 15 1 -0.14 0.19 -0.10 0.22 -0.18 0.14 0.07 -0.17 -0.07 16 1 -0.19 0.14 -0.10 0.04 0.07 -0.14 0.24 -0.22 0.07 17 7 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8270 1184.5334 1184.5334 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8172 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.03 0.03 -0.07 0.06 -0.06 0.00 2 1 0.11 -0.11 0.00 0.20 0.20 0.25 -0.11 0.11 0.00 3 1 0.23 0.11 0.22 -0.12 -0.19 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 -0.19 -0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 -0.03 -0.03 -0.07 -0.06 0.06 0.00 6 1 0.11 0.23 -0.22 0.19 0.12 0.00 -0.11 -0.21 0.23 7 1 -0.11 0.11 0.00 -0.20 -0.20 0.25 0.11 -0.11 0.00 8 1 -0.23 -0.11 0.22 0.12 0.19 0.00 0.21 0.11 -0.23 9 6 0.05 0.05 0.00 0.03 -0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 0.22 -0.12 0.19 0.00 -0.21 0.11 0.23 11 1 0.11 -0.23 -0.22 -0.19 0.12 0.00 0.11 -0.21 -0.23 12 1 -0.11 -0.11 0.00 0.20 -0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 -0.03 0.03 0.07 -0.06 -0.06 0.00 14 1 0.11 0.11 0.00 -0.20 0.20 -0.25 0.11 0.11 0.00 15 1 0.23 -0.11 0.22 0.12 -0.19 0.00 0.21 -0.11 0.23 16 1 -0.11 0.23 -0.22 0.19 -0.12 0.00 -0.11 0.21 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6208 1305.6208 1305.6208 Red. masses -- 2.0672 2.0672 2.0672 Frc consts -- 2.0762 2.0762 2.0762 IR Inten -- 1.0811 1.0811 1.0811 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.21 0.21 0.00 -0.20 -0.20 -0.24 0.06 0.06 0.03 3 1 -0.20 -0.08 -0.28 0.09 0.26 -0.07 -0.09 -0.10 0.02 4 1 0.08 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.09 0.02 5 6 0.08 -0.08 0.00 0.00 0.00 0.09 0.06 0.06 0.04 6 1 0.08 0.20 -0.28 -0.17 -0.03 -0.05 -0.22 -0.12 -0.05 7 1 -0.21 0.21 0.00 0.14 0.14 -0.19 0.16 0.16 -0.15 8 1 -0.20 -0.08 0.28 -0.03 -0.17 -0.05 -0.12 -0.22 -0.05 9 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 10 1 -0.11 0.17 -0.04 -0.01 0.20 -0.14 -0.21 0.13 0.25 11 1 -0.17 0.11 -0.04 -0.24 0.12 0.01 0.01 -0.18 -0.29 12 1 0.11 -0.11 -0.09 0.22 -0.11 -0.21 -0.15 -0.25 -0.06 13 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 14 1 0.11 -0.11 0.09 -0.11 0.22 -0.21 -0.25 -0.15 -0.06 15 1 -0.11 0.17 0.04 0.12 -0.24 0.01 -0.18 0.01 -0.29 16 1 -0.17 0.11 0.04 0.20 -0.01 -0.14 0.13 -0.21 0.25 17 7 -0.16 0.16 0.00 0.04 0.04 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.5061 1455.5061 1455.5061 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4281 1.4281 1.4281 IR Inten -- 5.4560 5.4560 5.4560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.00 0.10 0.10 0.21 3 1 0.35 0.15 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.15 0.35 0.17 0.00 0.01 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 0.00 0.00 0.03 0.03 -0.03 6 1 0.14 0.32 -0.16 0.00 0.01 -0.02 -0.14 -0.26 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 0.00 -0.11 -0.11 0.25 8 1 0.32 0.14 -0.16 -0.01 0.00 0.02 -0.26 -0.14 0.11 9 6 0.01 0.00 0.00 -0.04 0.04 0.05 0.03 -0.03 -0.03 10 1 -0.02 0.00 0.02 0.34 -0.15 -0.17 -0.24 0.13 0.10 11 1 -0.01 0.01 -0.01 0.15 -0.34 -0.17 -0.13 0.24 0.10 12 1 -0.03 -0.01 0.01 0.16 -0.16 -0.34 -0.10 0.11 0.23 13 6 0.00 0.01 0.00 -0.04 0.04 -0.05 -0.03 0.03 -0.03 14 1 -0.01 -0.03 0.01 0.16 -0.16 0.34 0.11 -0.10 0.23 15 1 0.00 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 16 1 0.00 -0.02 0.02 0.15 -0.33 0.17 0.13 -0.24 0.10 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1487.4640 1487.4640 1487.4640 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3605 1.3605 1.3605 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 0.01 -0.03 -0.01 0.02 -0.01 2 1 0.25 -0.25 0.00 -0.14 -0.02 -0.19 0.15 -0.20 -0.06 3 1 -0.14 -0.19 0.07 0.13 -0.17 0.28 -0.07 -0.20 0.14 4 1 0.18 0.14 -0.06 -0.26 0.06 0.31 0.06 0.13 0.05 5 6 0.02 -0.02 0.00 0.02 0.01 0.03 -0.01 0.02 0.01 6 1 -0.19 -0.14 -0.07 -0.25 0.07 -0.31 0.06 0.13 -0.05 7 1 -0.26 0.26 0.00 -0.13 -0.03 0.19 0.14 -0.19 0.06 8 1 0.15 0.18 0.06 0.12 -0.18 -0.28 -0.06 -0.19 -0.14 9 6 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.02 0.03 10 1 0.14 -0.19 0.07 -0.13 0.06 0.05 0.07 0.25 -0.31 11 1 -0.18 0.14 -0.06 0.20 -0.07 0.14 -0.18 -0.13 -0.28 12 1 -0.25 -0.25 0.00 0.20 0.15 -0.06 -0.03 0.13 0.19 13 6 -0.02 -0.02 0.00 -0.02 -0.01 0.01 0.01 -0.02 -0.03 14 1 0.26 0.26 0.00 0.19 0.14 0.06 -0.02 0.14 -0.19 15 1 -0.15 0.18 0.06 -0.12 0.05 -0.05 0.06 0.26 0.31 16 1 0.19 -0.14 -0.07 0.19 -0.06 -0.14 -0.18 -0.13 0.28 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.1874 1502.1874 1511.7800 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3750 1.3750 1.5850 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.04 0.04 2 1 -0.25 0.25 0.00 0.08 0.08 0.17 -0.11 -0.11 -0.24 3 1 0.15 0.19 -0.06 -0.09 0.18 -0.26 -0.24 -0.11 -0.11 4 1 -0.19 -0.15 0.06 0.18 -0.09 -0.26 -0.11 -0.24 -0.11 5 6 -0.02 0.02 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 6 1 0.19 0.15 0.06 -0.18 0.09 -0.26 0.11 0.24 -0.11 7 1 0.25 -0.25 0.00 -0.08 -0.08 0.17 0.11 0.11 -0.24 8 1 -0.15 -0.19 -0.06 0.09 -0.18 -0.26 0.24 0.11 -0.11 9 6 0.02 0.02 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.04 10 1 0.15 -0.19 0.06 -0.09 -0.18 0.26 -0.24 0.11 0.11 11 1 -0.19 0.15 -0.06 0.18 0.09 0.26 -0.11 0.24 0.11 12 1 -0.25 -0.25 0.00 0.08 -0.08 -0.17 -0.11 0.11 0.24 13 6 -0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.04 -0.04 14 1 0.25 0.25 0.00 -0.08 0.08 -0.17 0.11 -0.11 0.24 15 1 -0.15 0.19 0.06 0.09 0.18 0.26 0.24 -0.11 0.11 16 1 0.19 -0.15 -0.06 -0.18 -0.09 0.26 0.11 -0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3286 1532.3286 1532.3286 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4637 1.4637 1.4637 IR Inten -- 53.3759 53.3759 53.3759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 2 1 0.29 -0.29 0.00 -0.09 -0.09 -0.19 0.06 0.06 0.12 3 1 -0.20 -0.24 0.05 0.10 -0.17 0.27 -0.05 0.11 -0.15 4 1 0.24 0.20 -0.05 -0.17 0.10 0.27 0.11 -0.05 -0.15 5 6 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 6 1 0.24 0.20 0.05 0.15 -0.09 0.24 0.13 -0.07 0.19 7 1 0.29 -0.29 0.00 0.08 0.08 -0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.05 -0.09 0.15 0.24 -0.07 0.13 0.19 9 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 0.17 -0.08 -0.18 0.26 -0.21 0.23 -0.03 11 1 0.12 0.06 0.17 0.14 0.11 0.25 0.25 -0.19 0.07 12 1 0.07 -0.07 -0.14 0.06 -0.11 -0.18 0.30 0.29 -0.01 13 6 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.00 14 1 0.07 -0.07 0.14 -0.11 0.06 -0.18 0.29 0.30 -0.01 15 1 -0.06 -0.12 -0.17 0.11 0.14 0.25 -0.19 0.25 0.07 16 1 0.12 0.06 -0.17 -0.18 -0.08 0.26 0.23 -0.21 -0.03 17 7 -0.04 0.04 0.00 0.00 0.00 -0.05 -0.04 -0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3087.3964 3087.3964 3087.3964 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7861 5.7861 5.7861 IR Inten -- 1.0654 1.0654 1.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.01 0.01 2 1 0.01 0.01 -0.01 -0.23 -0.23 0.24 -0.16 -0.16 0.17 3 1 0.00 0.00 0.00 0.25 -0.23 -0.23 0.17 -0.16 -0.16 4 1 0.01 -0.01 0.01 -0.23 0.25 -0.23 -0.16 0.17 -0.16 5 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 0.00 -0.23 0.24 0.23 0.16 -0.17 -0.16 7 1 0.00 0.00 0.00 -0.23 -0.23 -0.24 0.17 0.17 0.18 8 1 0.01 -0.01 0.01 0.24 -0.23 0.23 -0.17 0.16 -0.16 9 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 0.25 0.24 0.24 0.00 0.00 0.00 -0.17 -0.16 -0.16 11 1 -0.24 -0.25 0.24 0.00 0.00 0.00 0.16 0.17 -0.16 12 1 -0.23 0.23 -0.25 0.00 0.00 0.00 0.16 -0.16 0.17 13 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.22 0.22 0.24 0.00 0.00 0.00 -0.17 0.17 0.18 15 1 0.24 0.23 -0.23 0.01 0.01 -0.01 0.18 0.17 -0.17 16 1 -0.23 -0.24 -0.23 0.00 0.00 0.00 -0.17 -0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.6826 3188.6777 3188.6777 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8296 6.6422 6.6422 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.03 0.05 0.03 -0.02 -0.01 2 1 0.16 0.16 -0.17 0.28 0.28 -0.29 -0.04 -0.04 0.04 3 1 -0.17 0.16 0.16 0.13 -0.13 -0.12 -0.19 0.18 0.18 4 1 0.16 -0.17 0.16 -0.16 0.16 -0.15 -0.13 0.14 -0.14 5 6 0.01 0.01 -0.01 -0.02 -0.03 -0.05 0.02 -0.02 0.01 6 1 -0.16 0.17 0.16 -0.17 0.18 0.16 -0.10 0.11 0.10 7 1 -0.16 -0.16 -0.17 0.28 0.28 0.29 -0.04 -0.04 -0.04 8 1 0.17 -0.16 0.16 0.12 -0.12 0.11 -0.15 0.14 -0.14 9 6 -0.01 0.01 0.01 0.02 0.03 -0.01 -0.03 0.02 -0.05 10 1 -0.17 -0.16 -0.16 -0.13 -0.12 -0.13 0.19 0.18 0.17 11 1 0.16 0.17 -0.16 -0.17 -0.18 0.17 -0.11 -0.11 0.10 12 1 0.16 -0.16 0.17 0.05 -0.04 0.04 0.28 -0.28 0.29 13 6 0.01 -0.01 0.01 0.02 0.03 0.01 -0.02 0.02 0.05 14 1 -0.16 0.16 0.17 0.04 -0.04 -0.04 0.28 -0.28 -0.29 15 1 0.17 0.16 -0.16 -0.12 -0.11 0.11 0.15 0.15 -0.14 16 1 -0.16 -0.17 -0.16 -0.15 -0.16 -0.15 -0.14 -0.14 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3188.6777 3189.5712 3189.5712 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6422 6.6539 6.6539 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 2 1 -0.02 -0.01 0.01 0.01 -0.01 0.00 -0.23 -0.23 0.24 3 1 0.19 -0.18 -0.18 -0.21 0.20 0.20 -0.12 0.12 0.11 4 1 0.19 -0.20 0.20 -0.20 0.21 -0.20 0.12 -0.12 0.11 5 6 0.04 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 1 -0.20 0.21 0.21 0.20 -0.21 -0.20 -0.12 0.12 0.11 7 1 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.23 0.23 0.24 8 1 -0.23 0.22 -0.22 0.21 -0.20 0.20 0.12 -0.12 0.11 9 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 10 1 -0.19 -0.18 -0.18 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 11 1 -0.20 -0.21 0.21 -0.20 -0.21 0.20 0.12 0.12 -0.11 12 1 0.03 -0.02 0.02 0.01 0.01 0.00 -0.23 0.23 -0.24 13 6 -0.04 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 14 1 0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.23 -0.23 -0.24 15 1 0.23 0.22 -0.22 0.21 0.20 -0.20 0.12 0.12 -0.11 16 1 0.19 0.20 0.20 0.20 0.21 0.20 -0.12 -0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.4382 3194.4382 3194.4382 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6663 6.6663 6.6663 IR Inten -- 0.7923 0.7923 0.7923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.04 -0.04 0.00 -0.02 -0.02 0.04 2 1 0.16 0.16 -0.17 0.00 -0.01 0.01 0.23 0.23 -0.24 3 1 0.07 -0.07 -0.06 -0.26 0.24 0.25 0.12 -0.13 -0.12 4 1 -0.09 0.09 -0.08 -0.24 0.25 -0.25 -0.13 0.12 -0.12 5 6 -0.01 -0.02 -0.03 0.04 -0.04 0.00 0.02 0.02 0.04 6 1 -0.09 0.09 0.09 -0.24 0.25 0.25 0.12 -0.12 -0.11 7 1 0.17 0.17 0.18 0.00 -0.01 -0.01 -0.22 -0.22 -0.24 8 1 0.07 -0.07 0.07 -0.26 0.24 -0.25 -0.12 0.12 -0.11 9 6 -0.04 -0.04 0.00 0.02 -0.01 0.03 0.02 -0.02 0.04 10 1 0.26 0.24 0.25 -0.09 -0.09 -0.08 -0.12 -0.12 -0.11 11 1 0.24 0.26 -0.25 0.07 0.07 -0.06 0.13 0.13 -0.12 12 1 -0.01 0.00 0.00 -0.17 0.17 -0.17 -0.23 0.23 -0.24 13 6 -0.04 -0.04 0.00 0.02 -0.01 -0.03 -0.02 0.02 0.04 14 1 -0.02 0.01 0.01 -0.17 0.17 0.17 0.23 -0.23 -0.24 15 1 0.25 0.24 -0.24 -0.09 -0.09 0.08 0.13 0.13 -0.12 16 1 0.25 0.26 0.25 0.07 0.07 0.06 -0.12 -0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.89935 390.89935 390.89935 X -0.52348 0.85204 0.00000 Y 0.85204 0.52348 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22158 0.22158 0.22158 Rotational constants (GHZ): 4.61689 4.61689 4.61689 Zero-point vibrational energy 431042.4 (Joules/Mol) 103.02161 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.53 421.15 421.15 421.15 520.65 (Kelvin) 520.65 656.46 656.46 656.46 1058.51 1353.29 1353.29 1353.29 1550.75 1550.75 1550.75 1704.28 1704.28 1878.49 1878.49 1878.49 2094.15 2094.15 2094.15 2140.13 2140.13 2140.13 2161.31 2161.31 2175.11 2204.68 2204.68 2204.68 4442.07 4442.07 4442.07 4453.99 4587.79 4587.79 4587.79 4589.08 4589.08 4596.08 4596.08 4596.08 Zero-point correction= 0.164175 (Hartree/Particle) Thermal correction to Energy= 0.170796 Thermal correction to Enthalpy= 0.171740 Thermal correction to Gibbs Free Energy= 0.137627 Sum of electronic and zero-point Energies= -214.017109 Sum of electronic and thermal Energies= -214.010489 Sum of electronic and thermal Enthalpies= -214.009544 Sum of electronic and thermal Free Energies= -214.043657 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.176 24.809 71.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.398 18.848 12.315 Vibration 1 0.633 1.855 2.240 Vibration 2 0.688 1.687 1.458 Vibration 3 0.688 1.687 1.458 Vibration 4 0.688 1.687 1.458 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.814 1.347 0.777 Vibration 8 0.814 1.347 0.777 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.496486D-63 -63.304093 -145.763060 Total V=0 0.162623D+13 12.211181 28.117284 Vib (Bot) 0.271637D-74 -74.566011 -171.694586 Vib (Bot) 1 0.106098D+01 0.025706 0.059190 Vib (Bot) 2 0.652339D+00 -0.185527 -0.427191 Vib (Bot) 3 0.652339D+00 -0.185527 -0.427191 Vib (Bot) 4 0.652339D+00 -0.185527 -0.427191 Vib (Bot) 5 0.505883D+00 -0.295950 -0.681449 Vib (Bot) 6 0.505883D+00 -0.295950 -0.681449 Vib (Bot) 7 0.373936D+00 -0.427203 -0.983670 Vib (Bot) 8 0.373936D+00 -0.427203 -0.983670 Vib (Bot) 9 0.373936D+00 -0.427203 -0.983670 Vib (V=0) 0.889740D+01 0.949263 2.185759 Vib (V=0) 1 0.167289D+01 0.223467 0.514553 Vib (V=0) 2 0.132192D+01 0.121204 0.279082 Vib (V=0) 3 0.132192D+01 0.121204 0.279082 Vib (V=0) 4 0.132192D+01 0.121204 0.279082 Vib (V=0) 5 0.121128D+01 0.083244 0.191677 Vib (V=0) 6 0.121128D+01 0.083244 0.191677 Vib (V=0) 7 0.112436D+01 0.050906 0.117216 Vib (V=0) 8 0.112436D+01 0.050906 0.117216 Vib (V=0) 9 0.112436D+01 0.050906 0.117216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729059D+04 3.862763 8.894340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000050856 2 1 0.000000000 -0.000007394 -0.000004159 3 1 0.000006404 0.000003697 -0.000004159 4 1 -0.000006404 0.000003697 -0.000004159 5 6 0.000000000 0.000047948 0.000016952 6 1 0.000006404 0.000005154 -0.000002099 7 1 0.000000000 0.000001456 0.000008358 8 1 -0.000006404 0.000005154 -0.000002099 9 6 -0.000041524 -0.000023974 0.000016952 10 1 -0.000001261 -0.000000728 0.000008358 11 1 -0.000001261 -0.000008123 -0.000002099 12 1 -0.000007665 0.000002969 -0.000002099 13 6 0.000041524 -0.000023974 0.000016952 14 1 0.000007665 0.000002969 -0.000002099 15 1 0.000001261 -0.000008123 -0.000002099 16 1 0.000001261 -0.000000728 0.000008358 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050856 RMS 0.000014825 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 --- 0.00136 0.00346 0.00346 0.00346 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05295 Eigenvalues --- 0.06387 0.06387 0.06387 0.06874 0.06874 Eigenvalues --- 0.06874 0.07909 0.07909 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19575 0.19575 0.19575 0.23924 Eigenvalues --- 0.42165 0.42165 0.42165 0.61822 0.67046 Eigenvalues --- 0.67046 0.67046 0.77906 0.77906 0.77906 Eigenvalues --- 0.90623 0.90623 0.90623 0.94098 0.94098 Angle between quadratic step and forces= 46.78 degrees. ClnCor: largest displacement from symmetrization is 6.18D-12 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 13. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85262 -0.00005 0.00000 -0.00021 -0.00021 2.85241 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.94923 -0.00001 0.00000 -0.00003 -0.00003 1.94920 Z2 3.51944 0.00000 0.00000 -0.00018 -0.00018 3.51925 X3 -1.68809 0.00001 0.00000 0.00003 0.00003 -1.68806 Y3 -0.97462 0.00000 0.00000 0.00002 0.00002 -0.97460 Z3 3.51944 0.00000 0.00000 -0.00018 -0.00018 3.51925 X4 1.68809 -0.00001 0.00000 -0.00003 -0.00003 1.68806 Y4 -0.97462 0.00000 0.00000 0.00002 0.00002 -0.97460 Z4 3.51944 0.00000 0.00000 -0.00018 -0.00018 3.51925 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68948 0.00005 0.00000 0.00020 0.00020 -2.68928 Z5 -0.95087 0.00002 0.00000 0.00007 0.00007 -0.95080 X6 -1.68809 0.00001 0.00000 0.00003 0.00003 -1.68806 Y6 -3.64303 0.00001 0.00000 0.00018 0.00018 -3.64285 Z6 -0.25427 0.00000 0.00000 0.00004 0.00004 -0.25422 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66841 0.00000 0.00000 0.00016 0.00016 -2.66825 Z7 -3.01090 0.00001 0.00000 0.00009 0.00009 -3.01081 X8 1.68809 -0.00001 0.00000 -0.00003 -0.00003 1.68806 Y8 -3.64303 0.00001 0.00000 0.00018 0.00018 -3.64285 Z8 -0.25427 0.00000 0.00000 0.00004 0.00004 -0.25422 X9 2.32916 -0.00004 0.00000 -0.00018 -0.00018 2.32898 Y9 1.34474 -0.00002 0.00000 -0.00010 -0.00010 1.34464 Z9 -0.95087 0.00002 0.00000 0.00007 0.00007 -0.95080 X10 2.31091 0.00000 0.00000 -0.00014 -0.00014 2.31077 Y10 1.33421 0.00000 0.00000 -0.00008 -0.00008 1.33413 Z10 -3.01090 0.00001 0.00000 0.00009 0.00009 -3.01081 X11 2.31091 0.00000 0.00000 -0.00014 -0.00014 2.31077 Y11 3.28344 -0.00001 0.00000 -0.00011 -0.00011 3.28333 Z11 -0.25427 0.00000 0.00000 0.00004 0.00004 -0.25422 X12 3.99900 -0.00001 0.00000 -0.00017 -0.00017 3.99883 Y12 0.35959 0.00000 0.00000 -0.00006 -0.00006 0.35953 Z12 -0.25427 0.00000 0.00000 0.00004 0.00004 -0.25422 X13 -2.32916 0.00004 0.00000 0.00018 0.00018 -2.32898 Y13 1.34474 -0.00002 0.00000 -0.00010 -0.00010 1.34464 Z13 -0.95087 0.00002 0.00000 0.00007 0.00007 -0.95080 X14 -3.99900 0.00001 0.00000 0.00017 0.00017 -3.99883 Y14 0.35959 0.00000 0.00000 -0.00006 -0.00006 0.35953 Z14 -0.25427 0.00000 0.00000 0.00004 0.00004 -0.25422 X15 -2.31091 0.00000 0.00000 0.00014 0.00014 -2.31077 Y15 3.28344 -0.00001 0.00000 -0.00011 -0.00011 3.28333 Z15 -0.25427 0.00000 0.00000 0.00004 0.00004 -0.25422 X16 -2.31091 0.00000 0.00000 0.00014 0.00014 -2.31077 Y16 1.33421 0.00000 0.00000 -0.00008 -0.00008 1.33413 Z16 -3.01090 0.00001 0.00000 0.00009 0.00009 -3.01081 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.783093D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-044|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| JC6116|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||Title Card Required||1,1|C,-0.000000 0015,-0.0000000024,1.50954301|H,-0.0000000051,1.03148973,1.86240488|H, -0.8932963128,-0.5157448723,1.8624048762|H,0.8932963123,-0.5157448668, 1.862404878|C,0.0000000049,-1.4232107964,-0.5031810051|H,-0.8932963064 ,-1.927807115,-0.1345527063|H,0.000000006,-1.412062243,-1.5932994744|H ,0.8932963187,-1.9278071095,-0.1345527045|C,1.2325367041,0.7116054042, -0.5031809998|H,1.2228817765,0.7060311305,-1.5932994692|H,1.2228817719 ,1.7375208608,-0.1345526973|H,2.1161780892,0.190286264,-0.1345526993|C ,-1.2325367076,0.7116053965,-0.5031810023|H,-2.1161780902,0.1902862509 ,-0.1345527035|H,-1.2228817824,1.7375208532,-0.1345526997|H,-1.2228817 778,0.7060311229,-1.5932994716|N,0.,0.0000000005,0.0000000007||Version =EM64W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.762e-010|RMSF=1.48 3e-005|ZeroPoint=0.1641754|Thermal=0.1707956|Dipole=0.,0.,0.|DipoleDer iv=0.0706855,0.,0.,0.,0.0706855,0.,0.,0.,0.4311393,0.1089562,0.,0.,0., -0.0181485,-0.0250412,0.,0.0299745,0.0590223,0.0136277,-0.0550379,0.02 16863,-0.0550379,0.07718,0.0125206,-0.0259587,-0.0149872,0.0590223,0.0 136277,0.0550379,-0.0216863,0.0550379,0.07718,0.0125206,0.0259587,-0.0 149872,0.0590223,0.0706854,0.,0.,0.,0.3910889,0.1132797,0.,0.1132797,0 .1107359,0.0136277,-0.038792,0.0446615,0.0061281,0.061815,-0.0204196,0 .0605432,0.0070882,0.0743873,0.1089562,0.,0.,0.,0.0488974,0.0536788,0. ,-0.0013369,-0.0080236,0.0136277,0.038792,-0.0446615,-0.0061281,0.0618 15,-0.0204196,-0.0605432,0.0070882,0.0743873,0.310988,0.1387388,-0.098 1031,0.1387388,0.1507863,-0.0566399,-0.0981031,-0.0566399,0.1107359,0. 0639121,-0.0260062,-0.0464872,-0.0260062,0.0939415,-0.0268394,0.001157 8,0.0006685,-0.0080236,0.0639121,0.0351598,0.0400146,-0.0097603,0.0115 306,-0.0284682,0.024133,-0.055976,0.0743873,0.0356242,0.0065717,-0.004 6469,0.0514918,0.0398184,0.0488878,-0.0364102,0.0488878,0.0743873,0.31 0988,-0.1387388,0.0981031,-0.1387388,0.1507863,-0.0566399,0.0981031,-0 .0566399,0.1107359,0.0356242,-0.0065717,0.0046469,-0.0514918,0.0398184 ,0.0488878,0.0364102,0.0488878,0.0743873,0.0639121,-0.0351598,-0.04001 46,0.0097603,0.0115306,-0.0284682,-0.024133,-0.055976,0.0743873,0.0639 121,0.0260062,0.0464872,0.0260062,0.0939415,-0.0268394,-0.0011578,0.00 06685,-0.0080236,-0.3626668,0.,0.,0.,-0.3626668,0.,0.,0.,-0.3626668|Po lar=47.6170434,0.,47.6170434,0.,0.,47.6170434|PG=TD [O(N1),4C3(C1),6SG D(H2)]|NImag=0||0.63912207,0.,0.63912207,0.,0.,0.42126040,-0.05079175, 0.,0.,0.04760208,0.,-0.30764540,-0.08463671,0.,0.32343741,0.,-0.072211 72,-0.07389615,0.,0.08783559,0.08776803,-0.24343198,-0.11122090,0.0732 9754,0.00218961,0.00195493,-0.00146494,0.25447858,-0.11122090,-0.11500 516,0.04231836,-0.02466114,-0.01091983,0.01014136,0.11944020,0.1165609 2,0.06253718,0.03610586,-0.07389615,-0.00951514,-0.00380200,0.00494080 ,-0.07606785,-0.04391780,0.08776802,-0.24343199,0.11122089,-0.07329754 ,0.00218961,-0.00195493,0.00146494,-0.01747455,0.01330804,-0.00805020, 0.25447858,0.11122089,-0.11500516,0.04231836,0.02466114,-0.01091983,0. 01014136,-0.01330804,0.00874433,-0.00633935,-0.11944020,0.11656091,-0. 06253718,0.03610586,-0.07389615,0.00951514,-0.00380200,0.00494080,0.00 805020,-0.00633935,0.00494080,0.07606785,-0.04391779,0.08776803,0.0011 6177,0.,0.,-0.00024226,0.,0.,-0.00004581,0.00094477,0.00099399,-0.0000 4581,-0.00094477,-0.00099399,0.63912207,0.,-0.00262507,-0.01261991,0., 0.00085542,0.00240436,-0.00011843,0.00073451,0.00214718,0.00011843,0.0 0073451,0.00214718,0.,0.44546725,0.,-0.03713402,-0.02021574,0.,0.00048 005,-0.00625413,-0.00046412,-0.00082409,0.00116465,0.00046412,-0.00082 409,0.00116465,0.,-0.06846732,0.61491522,-0.00004581,0.00039810,0.0002 6636,0.00019593,0.00018266,-0.00022377,0.00047040,-0.00011536,-0.00033 459,-0.00021390,-0.00012564,0.00006210,-0.24343199,-0.10617922,0.08042 755,0.25447858,-0.00062222,0.00070105,0.00213535,0.00026937,0.00010642 ,0.00006715,0.00027700,0.00014722,-0.00072052,0.00010043,-0.00000776,- 0.00024566,-0.09603425,-0.10311017,0.04031137,0.11153086,0.11857130,-0 .00122207,-0.00083592,0.00119811,0.00005050,0.00017398,-0.00001211,0.0 0022029,-0.00051883,-0.00029096,-0.00009776,0.00000211,-0.00009387,0.0 8401434,0.04652387,-0.08579114,-0.08725335,-0.04320702,0.08575764,-0.0 0024226,0.,0.,0.00066082,0.,0.,0.00019593,0.00004217,-0.00027080,0.000 19593,-0.00004217,0.00027080,-0.05079175,0.,0.,0.00218961,0.00075058,0 .02642246,0.04760208,0.,-0.00637067,-0.00015045,0.,0.00047660,-0.00215 699,0.00027186,-0.00007472,0.00000311,-0.00027186,-0.00007472,0.000003 11,0.,-0.05057558,0.01867619,0.00203280,0.00118624,0.01442150,0.,0.058 74539,0.,-0.00207476,0.00097196,0.,0.00001243,-0.00028162,-0.00009762, 0.00010994,0.00016903,0.00009762,0.00010994,0.00016903,0.,0.00625120,- 0.33096597,-0.00135481,0.00047814,-0.00716527,0.,-0.00574717,0.3524600 5,-0.00004581,-0.00039810,-0.00026636,0.00019593,-0.00018266,0.0002237 7,-0.00021390,0.00012564,-0.00006210,0.00047040,0.00011536,0.00033459, -0.24343199,0.10617922,-0.08042755,-0.01747455,0.01202582,-0.00986354, 0.00218961,-0.00203280,0.00135481,0.25447858,0.00062222,0.00070105,0.0 0213535,-0.00026937,0.00010642,0.00006715,-0.00010043,-0.00000776,-0.0 0024566,-0.00027700,0.00014722,-0.00072052,0.09603425,-0.10311017,0.04 031137,-0.01202582,0.00934794,-0.00612594,-0.00075058,0.00118624,0.000 47814,-0.11153086,0.11857130,0.00122207,-0.00083592,0.00119811,-0.0000 5050,0.00017398,-0.00001211,0.00009776,0.00000211,-0.00009387,-0.00022 029,-0.00051883,-0.00029096,-0.08401434,0.04652387,-0.08579114,0.00986 354,-0.00612594,0.00433718,-0.02642246,0.01442150,-0.00716527,0.087253 35,-0.04320702,0.08575764,-0.00167836,-0.00163975,0.01092916,0.0001816 1,0.00001288,-0.00136251,0.00058100,0.00047531,-0.00208224,0.00089725, 0.00066290,-0.00235651,-0.00167836,-0.01085070,-0.00209708,0.00058100, 0.00212159,0.00024595,0.00018161,0.00128888,0.00044203,0.00089725,0.00 244270,0.00016051,0.49388096,-0.00163975,0.00021506,0.00630996,0.00107 607,0.00050709,-0.00193441,0.00047531,0.00003216,-0.00120218,-0.000400 29,-0.00020855,-0.00021276,-0.03086638,-0.02576373,0.00938212,0.000550 40,-0.00510241,-0.00205537,-0.00009539,0.00144371,0.00114513,-0.001025 09,0.00107576,0.00046418,-0.08385500,0.59070837,0.03215900,0.01856701, -0.02021574,0.00048163,0.00081398,0.00116465,-0.00041574,-0.00024003,- 0.00625413,0.00094574,0.00001011,0.00116465,-0.00917369,-0.00287493,0. 00576305,-0.00030955,-0.00301753,-0.00111956,-0.00117507,-0.00160327,0 .00022803,0.00006215,0.00024131,-0.00011966,0.05929444,0.03423366,0.61 491522,-0.00483856,-0.00265368,0.00013029,-0.00014303,0.00007616,-0.00 013809,0.00052265,-0.00007977,0.00186801,0.00012893,-0.00031055,0.0001 3271,0.00061139,0.00153701,0.00080093,-0.00006694,0.00019952,-0.000054 20,0.00015802,-0.00039836,-0.00024335,-0.00004838,-0.00016453,-0.00026 606,-0.05062962,0.00009360,-0.01617405,0.05595956,-0.00265368,-0.00177 436,0.00007522,-0.00015353,0.00026425,0.00023297,-0.00007977,0.0006147 7,0.00107849,-0.00008086,-0.00000771,-0.00023607,0.00015274,0.00101393 ,0.00181928,0.00012854,0.00002100,-0.00025387,-0.00062604,-0.00043342, -0.00024709,0.00003778,-0.00015067,0.00009160,0.00009360,-0.05073770,- 0.00933809,0.00482519,0.05038791,0.00179679,0.00103738,0.00097196,-0.0 0014402,0.00002958,0.00016903,-0.00001076,-0.00000621,-0.00028162,-0.0 0004639,-0.00013951,0.00016903,-0.00077070,-0.00095537,0.00022803,0.00 001268,0.00003708,0.00033618,0.00009231,0.00033429,0.00060206,0.000045 26,0.00007704,-0.00011649,-0.00541369,-0.00312560,-0.33096597,0.004977 20,0.00287359,0.35246005,0.00061139,-0.00024279,-0.00171609,0.00015802 ,0.00009665,0.00045669,-0.00006694,0.00011760,-0.00017004,-0.00004838, 0.00019600,0.00024380,-0.00483856,-0.00100740,0.00245848,0.00052265,-0 .00178776,-0.00054746,-0.00014303,0.00015558,-0.00002577,0.00012893,-0 .00022863,0.00024855,-0.05062962,0.01528024,0.00530310,0.00023184,-0.0 0037974,-0.00109148,0.05595956,0.00077753,0.00004386,-0.00129835,-0.00 029571,0.00045960,0.00065002,0.00003089,0.00036929,0.00016021,-0.00003 008,-0.00017328,0.00006905,-0.00257859,0.00031715,0.00177684,-0.000016 44,-0.00051901,-0.00040706,0.00008461,0.00009710,-0.00002952,0.0000167 9,0.00026743,-0.00004224,0.00513528,-0.29591253,-0.08980799,0.00090248 ,0.00314401,0.00093423,-0.00308415,0.31709032,0.00011290,0.00147630,0. 00119811,0.00055946,0.00006864,-0.00029096,-0.00012542,-0.00013073,-0. 00001211,-0.00005071,0.00008360,-0.00009387,0.00190298,0.00081468,-0.0 0111956,0.00007880,0.00067765,0.00085215,0.00019275,0.00017387,0.00033 618,0.00009170,-0.00013880,-0.00010611,0.00171632,-0.09602049,-0.08579 114,0.00072185,-0.03009327,-0.00716527,-0.00620830,0.09716713,0.085757 64,0.00041729,0.00088959,-0.00198244,-0.00007021,-0.00001747,0.0001817 0,0.00032454,-0.00019512,0.00005373,0.00029801,-0.00037653,0.00079128, 0.00041729,0.00216560,-0.00017790,0.00032454,-0.00011570,0.00016605,-0 .00007021,-0.00017713,-0.00004409,0.00029801,-0.00087154,0.00009124,-0 .22575162,0.10624202,-0.07512445,0.00264232,-0.00048921,0.00026333,0.0 0264232,-0.00041134,0.00037345,0.24913668,-0.00013073,0.00023795,-0.00 083700,0.00020860,-0.00015145,0.00017661,-0.00010841,-0.00002218,-0.00 022737,0.00001582,0.00031961,0.00007050,-0.00130219,0.00155572,-0.0001 7448,0.00012972,0.00007182,-0.00001002,0.00002518,-0.00012883,-0.00007 772,-0.00031450,-0.00038675,0.00020045,0.11638698,-0.12079053,0.049496 61,-0.00177143,0.00073353,-0.00141237,0.02364030,-0.01076892,0.0116050 4,-0.11461501,0.12391320,0.00133497,-0.00064038,0.00119811,0.00004705, -0.00008572,-0.00009387,-0.00017592,-0.00004325,-0.00001211,0.00033917 ,0.00045019,-0.00029096,-0.00032174,-0.00037110,-0.00011966,0.00016085 ,-0.00019413,-0.00010611,-0.00021236,0.00018461,-0.00011649,-0.0001279 8,-0.00017924,0.00041541,-0.08229802,0.04949661,-0.08579114,-0.0257006 2,0.01567177,-0.00716527,0.01023699,-0.00547910,0.00433718,0.08104505, -0.05396011,0.08575764,-0.00167836,0.00163975,-0.01092916,0.00018161,- 0.00001288,0.00136251,0.00089725,-0.00066290,0.00235651,0.00058100,-0. 00047531,0.00208224,-0.00167836,0.01085070,0.00209708,0.00089725,-0.00 244270,-0.00016051,0.00018161,-0.00128888,-0.00044203,0.00058100,-0.00 212159,-0.00024595,-0.03780641,0.01000784,-0.00707661,0.00164498,0.000 94027,-0.00121273,0.00164498,0.00145679,-0.00048225,-0.00252455,-0.002 34339,0.00165703,0.49388096,0.00163975,0.00021506,0.00630996,-0.001076 07,0.00050709,-0.00193441,0.00040029,-0.00020855,-0.00021276,-0.000475 31,0.00003216,-0.00120218,0.03086638,-0.02576373,0.00938212,0.00102509 ,0.00107576,0.00046418,0.00009539,0.00144371,0.00114513,-0.00055040,-0 .00510241,-0.00205537,-0.01000784,0.01036432,-0.00650718,-0.00044401,- 0.00001966,-0.00018976,-0.00201100,0.00032803,-0.00009308,-0.00391458, -0.00199686,0.00124069,0.08385500,0.59070837,-0.03215900,0.01856701,-0 .02021574,-0.00048163,0.00081398,0.00116465,-0.00094574,0.00001011,0.0 0116465,0.00041574,-0.00024003,-0.00625413,0.00917369,-0.00287493,0.00 576305,-0.00006215,0.00024131,-0.00011966,0.00117507,-0.00160327,0.000 22803,0.00030955,-0.00301753,-0.00111956,0.00707661,-0.00650718,0.0057 6305,0.00197601,-0.00021601,0.00022803,-0.00024006,-0.00006683,-0.0001 1966,0.00276803,0.00124069,-0.00111956,-0.05929444,0.03423366,0.614915 22,0.00041729,-0.00088959,0.00198244,-0.00007021,0.00001747,-0.0001817 0,0.00029801,0.00037653,-0.00079128,0.00032454,0.00019512,-0.00005373, 0.00041729,-0.00216560,0.00017790,0.00029801,0.00087154,-0.00009124,-0 .00007021,0.00017713,0.00004409,0.00032454,0.00011570,-0.00016605,-0.0 0252455,0.00391458,-0.00276803,0.00014107,0.00007942,0.00003845,0.0001 4107,-0.00000978,-0.00008770,-0.00103983,-0.00088566,0.00062626,-0.225 75162,-0.10624202,0.07512445,0.24913668,0.00013073,0.00023795,-0.00083 700,-0.00020860,-0.00015145,0.00017661,-0.00001582,0.00031961,0.000070 50,0.00010841,-0.00002218,-0.00022737,0.00130219,0.00155572,-0.0001744 8,0.00031450,-0.00038675,0.00020045,-0.00002518,-0.00012883,-0.0000777 2,-0.00012972,0.00007182,-0.00001002,0.00234339,-0.00199686,0.00124069 ,0.00000845,-0.00018700,-0.00000756,0.00023565,0.00025528,0.00023637,0 .00088566,0.00104348,-0.00027058,-0.11638698,-0.12079053,0.04949661,0. 11461501,0.12391320,-0.00133497,-0.00064038,0.00119811,-0.00004705,-0. 00008572,-0.00009387,-0.00033917,0.00045019,-0.00029096,0.00017592,-0. 00004325,-0.00001211,0.00032174,-0.00037110,-0.00011966,0.00012798,-0. 00017924,0.00041541,0.00021236,0.00018461,-0.00011649,-0.00016085,-0.0 0019413,-0.00010611,-0.00165703,0.00124069,-0.00111956,-0.00024695,0.0 0008000,0.00033618,0.00007435,0.00014881,-0.00010611,-0.00062626,-0.00 027058,0.00085215,0.08229802,0.04949661,-0.08579114,-0.08104505,-0.053 96011,0.08575764,0.00061139,0.00024279,0.00171609,0.00015802,-0.000096 65,-0.00045669,-0.00004838,-0.00019600,-0.00024380,-0.00006694,-0.0001 1760,0.00017004,-0.00483856,0.00100740,-0.00245848,0.00012893,0.000228 63,-0.00024855,-0.00014303,-0.00015558,0.00002577,0.00052265,0.0017877 6,0.00054746,0.00164498,0.00201100,0.00024006,-0.00017998,-0.00008855, 0.00008935,-0.00072913,-0.00027852,-0.00021922,0.00014107,-0.00023565, -0.00007435,-0.05062962,-0.01528024,-0.00530310,0.00264232,-0.02364030 ,-0.01023699,0.05595956,-0.00077753,0.00004386,-0.00129835,0.00029571, 0.00045960,0.00065002,0.00003008,-0.00017328,0.00006905,-0.00003089,0. 00036929,0.00016021,0.00257859,0.00031715,0.00177684,-0.00001679,0.000 26743,-0.00004224,-0.00008461,0.00009710,-0.00002952,0.00001644,-0.000 51901,-0.00040706,-0.00145679,0.00032803,-0.00006683,0.00011376,-0.000 01907,0.00000068,0.00027852,0.00064039,-0.00002121,0.00000978,0.000255 28,0.00014881,-0.00513528,-0.29591253,-0.08980799,0.00041134,-0.010768 93,-0.00547910,0.00308415,0.31709032,-0.00011290,0.00147630,0.00119811 ,-0.00055946,0.00006864,-0.00029096,0.00005071,0.00008360,-0.00009387, 0.00012542,-0.00013073,-0.00001211,-0.00190298,0.00081468,-0.00111956, -0.00009170,-0.00013880,-0.00010611,-0.00019275,0.00017387,0.00033618, -0.00007880,0.00067765,0.00085215,0.00048225,-0.00009308,-0.00011966,- 0.00005370,-0.00027621,-0.00011649,0.00021922,-0.00002121,0.00041541,0 .00008770,0.00023637,-0.00010611,-0.00171631,-0.09602049,-0.08579114,- 0.00037345,0.01160504,0.00433718,0.00620830,0.09716713,0.08575764,-0.0 0483856,0.00265368,-0.00013029,-0.00014303,-0.00007616,0.00013809,0.00 012893,0.00031055,-0.00013271,0.00052265,0.00007977,-0.00186801,0.0006 1139,-0.00153701,-0.00080093,-0.00004838,0.00016453,0.00026606,0.00015 802,0.00039836,0.00024335,-0.00006694,-0.00019952,0.00005420,0.0016449 8,0.00044401,-0.00197601,-0.00072913,0.00011384,0.00033566,-0.00017998 ,-0.00011376,0.00005370,0.00014107,-0.00000845,0.00024695,-0.05062962, -0.00009360,0.01617405,0.00264232,0.00177143,0.02570062,0.00023184,-0. 00090248,-0.00072185,0.05595956,0.00265368,-0.00177436,0.00007522,0.00 015353,0.00026425,0.00023297,0.00008086,-0.00000771,-0.00023607,0.0000 7977,0.00061477,0.00107849,-0.00015274,0.00101393,0.00181928,-0.000037 78,-0.00015067,0.00009160,0.00062604,-0.00043342,-0.00024709,-0.000128 54,0.00002100,-0.00025387,-0.00094027,-0.00001966,-0.00021601,-0.00011 384,0.00045374,-0.00008720,0.00008855,-0.00001907,-0.00027621,-0.00007 942,-0.00018700,0.00008000,-0.00009360,-0.05073770,-0.00933809,0.00048 921,0.00073353,0.01567177,0.00037974,0.00314401,-0.03009327,-0.0048251 9,0.05038791,-0.00179679,0.00103738,0.00097196,0.00014402,0.00002958,0 .00016903,0.00004639,-0.00013951,0.00016903,0.00001076,-0.00000621,-0. 00028162,0.00077070,-0.00095537,0.00022803,-0.00004526,0.00007704,-0.0 0011649,-0.00009231,0.00033429,0.00060206,-0.00001268,0.00003708,0.000 33618,0.00121273,-0.00018976,0.00022803,-0.00033566,-0.00008720,0.0006 0206,-0.00008935,0.00000068,-0.00011649,-0.00003845,-0.00000756,0.0003 3618,0.00541369,-0.00312560,-0.33096597,-0.00026333,-0.00141237,-0.007 16527,0.00109148,0.00093423,-0.00716527,-0.00497720,0.00287359,0.35246 005,-0.09131775,0.,0.,-0.00225275,0.,0.,0.00119466,0.00199037,0.029911 34,0.00119466,-0.00199037,-0.02991134,-0.09131775,0.,0.,0.00119466,-0. 02753723,-0.01184698,-0.00225275,0.,0.,0.00119466,0.02753723,0.0118469 8,-0.12979210,-0.02221318,0.01570709,-0.00540511,-0.00182002,0.0010387 5,-0.00540511,-0.00158601,0.00136968,-0.02732669,-0.01869118,0.0132166 6,-0.12979210,0.02221318,-0.01570709,-0.02732669,0.01869118,-0.0132166 6,-0.00540511,0.00158601,-0.00136968,-0.00540511,0.00182002,-0.0010387 5,0.51822037,0.,-0.09131775,0.,0.,0.00234380,-0.03453864,0.00199037,-0 .00110361,0.01726932,-0.00199037,-0.00110361,0.01726932,0.,-0.14261688 ,-0.01813698,0.00222437,-0.02221942,-0.00842143,0.,-0.00645590,-0.0011 9944,-0.00222437,-0.02221942,-0.00842143,-0.02221318,-0.10414253,0.009 06849,-0.00182002,-0.00330354,0.00059972,-0.03134761,-0.01561965,0.014 47050,0.01107041,0.00630193,-0.00604907,0.02221318,-0.10414253,0.00906 849,-0.01107042,0.00630193,-0.00604907,0.03134761,-0.01561965,0.014470 50,0.00182002,-0.00330354,0.00059972,0.,0.51822037,0.,0.,-0.14902927,0 .,0.00191172,-0.01909122,-0.00165560,-0.00095586,-0.01909122,0.0016556 0,-0.00095586,-0.01909122,0.,-0.01813698,-0.09773014,-0.00132467,0.009 80375,0.00202459,0.,-0.03764980,-0.01029152,0.00132467,0.00980375,0.00 202459,0.01570709,0.00906849,-0.09773014,0.03260569,0.01882490,-0.0102 9152,-0.00915263,-0.00375468,0.00202459,-0.00782797,-0.00604907,0.0020 2459,-0.01570709,0.00906849,-0.09773014,0.00782797,-0.00604907,0.00202 459,0.00915263,-0.00375468,0.00202459,-0.03260569,0.01882490,-0.010291 52,0.,0.,0.51822037||0.,0.,0.00005086,0.,0.00000739,0.00000416,-0.0000 0640,-0.00000370,0.00000416,0.00000640,-0.00000370,0.00000416,0.,-0.00 004795,-0.00001695,-0.00000640,-0.00000515,0.00000210,0.,-0.00000146,- 0.00000836,0.00000640,-0.00000515,0.00000210,0.00004152,0.00002397,-0. 00001695,0.00000126,0.00000073,-0.00000836,0.00000126,0.00000812,0.000 00210,0.00000766,-0.00000297,0.00000210,-0.00004152,0.00002397,-0.0000 1695,-0.00000766,-0.00000297,0.00000210,-0.00000126,0.00000812,0.00000 210,-0.00000126,0.00000073,-0.00000836,0.,0.,0.|||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 13:14:49 2019.