Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2860. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bg1417\Desktop\3rdyearlab\SECONDP_OPT_SYM_freq3_opt_fr eq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- p second symmetrised freq opt ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04864 1.04864 1.04864 H 1.68305 0.42386 1.68305 H 1.68305 1.68305 0.42386 H 0.42386 1.68305 1.68305 C -1.04864 -1.04864 1.04864 H -1.68305 -0.42386 1.68305 H -1.68305 -1.68305 0.42386 H -0.42386 -1.68305 1.68305 C -1.04864 1.04864 -1.04864 H -0.42386 1.68305 -1.68305 H -1.68305 0.42386 -1.68305 H -1.68305 1.68305 -0.42386 C 1.04864 -1.04864 -1.04864 H 1.68305 -1.68305 -0.42386 H 0.42386 -1.68305 -1.68305 H 1.68305 -0.42386 -1.68305 P 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 1.048639 1.048639 1.048639 2 1 0 1.683048 0.423857 1.683048 3 1 0 1.683048 1.683048 0.423857 4 1 0 0.423857 1.683048 1.683048 5 6 0 -1.048639 -1.048639 1.048639 6 1 0 -1.683048 -0.423857 1.683048 7 1 0 -1.683048 -1.683048 0.423857 8 1 0 -0.423857 -1.683048 1.683048 9 6 0 -1.048639 1.048639 -1.048639 10 1 0 -0.423857 1.683048 -1.683048 11 1 0 -1.683048 0.423857 -1.683048 12 1 0 -1.683048 1.683048 -0.423857 13 6 0 1.048639 -1.048639 -1.048639 14 1 0 1.683048 -1.683048 -0.423857 15 1 0 0.423857 -1.683048 -1.683048 16 1 0 1.683048 -0.423857 -1.683048 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093299 0.000000 3 H 1.093299 1.780765 0.000000 4 H 1.093299 1.780765 1.780765 0.000000 5 C 2.965999 3.167465 3.913385 3.167465 0.000000 6 H 3.167465 3.471199 4.165959 2.979614 1.093299 7 H 3.913385 4.165959 4.760379 4.165959 1.093299 8 H 3.167465 2.979614 4.165959 3.471199 1.093299 9 C 2.965999 3.913385 3.167465 3.167465 2.965999 10 H 3.167465 4.165959 2.979614 3.471199 3.913385 11 H 3.913385 4.760379 4.165959 4.165959 3.167465 12 H 3.167465 4.165959 3.471199 2.979614 3.167465 13 C 2.965999 3.167465 3.167465 3.913385 2.965999 14 H 3.167465 2.979614 3.471199 4.165959 3.167465 15 H 3.913385 4.165959 4.165959 4.760379 3.167465 16 H 3.167465 3.471199 2.979614 4.165959 3.913385 17 P 1.816296 2.417634 2.417634 2.417634 1.816296 6 7 8 9 10 6 H 0.000000 7 H 1.780765 0.000000 8 H 1.780765 1.780765 0.000000 9 C 3.167465 3.167465 3.913385 0.000000 10 H 4.165959 4.165959 4.760379 1.093299 0.000000 11 H 3.471199 2.979614 4.165959 1.093299 1.780765 12 H 2.979614 3.471199 4.165959 1.093299 1.780765 13 C 3.913385 3.167465 3.167465 2.965999 3.167465 14 H 4.165959 3.471199 2.979614 3.913385 4.165959 15 H 4.165959 2.979614 3.471199 3.167465 3.471199 16 H 4.760379 4.165959 4.165959 3.167465 2.979614 17 P 2.417634 2.417634 2.417634 1.816296 2.417634 11 12 13 14 15 11 H 0.000000 12 H 1.780765 0.000000 13 C 3.167465 3.913385 0.000000 14 H 4.165959 4.760379 1.093299 0.000000 15 H 2.979614 4.165959 1.093299 1.780765 0.000000 16 H 3.471199 4.165959 1.093299 1.780765 1.780765 17 P 2.417634 2.417634 1.816296 2.417634 2.417634 16 17 16 H 0.000000 17 P 2.417634 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),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 1.048639 1.048639 1.048639 2 1 0 1.683048 0.423857 1.683048 3 1 0 1.683048 1.683048 0.423857 4 1 0 0.423857 1.683048 1.683048 5 6 0 -1.048639 -1.048639 1.048639 6 1 0 -1.683048 -0.423857 1.683048 7 1 0 -1.683048 -1.683048 0.423857 8 1 0 -0.423857 -1.683048 1.683048 9 6 0 -1.048639 1.048639 -1.048639 10 1 0 -0.423857 1.683048 -1.683048 11 1 0 -1.683048 0.423857 -1.683048 12 1 0 -1.683048 1.683048 -0.423857 13 6 0 1.048639 -1.048639 -1.048639 14 1 0 1.683048 -1.683048 -0.423857 15 1 0 0.423857 -1.683048 -1.683048 16 1 0 1.683048 -0.423857 -1.683048 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3098078 3.3098078 3.3098078 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7072265594 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= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (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=59284359. 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) = -500.827173502 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10553023D+02 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=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.76D-04 4.68D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.97D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.71D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.43D-11 1.95D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.53D-13 9.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34269 -10.37615 -10.37615 -10.37615 -10.37615 Alpha occ. eigenvalues -- -6.80814 -4.96968 -4.96968 -4.96968 -0.99284 Alpha occ. eigenvalues -- -0.89089 -0.89089 -0.89089 -0.73287 -0.63384 Alpha occ. eigenvalues -- -0.63384 -0.63384 -0.60238 -0.60238 -0.57886 Alpha occ. eigenvalues -- -0.57886 -0.57886 -0.53921 -0.53921 -0.53921 Alpha virt. eigenvalues -- -0.10999 -0.10999 -0.10999 -0.10168 -0.05090 Alpha virt. eigenvalues -- -0.04121 -0.04121 -0.03838 -0.03838 -0.03838 Alpha virt. eigenvalues -- 0.00630 0.00630 0.00630 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19736 0.19736 0.19736 0.24756 Alpha virt. eigenvalues -- 0.24756 0.29688 0.43560 0.43560 0.43560 Alpha virt. eigenvalues -- 0.46709 0.46709 0.46709 0.47378 0.56962 Alpha virt. eigenvalues -- 0.56962 0.57691 0.57691 0.57691 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71088 0.71619 0.71619 0.71619 0.74117 Alpha virt. eigenvalues -- 0.74117 0.81632 0.81632 0.81632 1.09594 Alpha virt. eigenvalues -- 1.09594 1.09594 1.22834 1.22834 1.22834 Alpha virt. eigenvalues -- 1.23811 1.30750 1.30750 1.50610 1.50610 Alpha virt. eigenvalues -- 1.50610 1.75135 1.85205 1.85205 1.85205 Alpha virt. eigenvalues -- 1.85303 1.87377 1.87377 1.87954 1.87954 Alpha virt. eigenvalues -- 1.87954 1.93238 1.93238 1.93238 1.96570 Alpha virt. eigenvalues -- 1.96570 1.96570 2.14727 2.14727 2.14727 Alpha virt. eigenvalues -- 2.19178 2.19178 2.19178 2.19480 2.19480 Alpha virt. eigenvalues -- 2.41866 2.47410 2.47410 2.47410 2.61140 Alpha virt. eigenvalues -- 2.61140 2.65371 2.65371 2.65371 2.67383 Alpha virt. eigenvalues -- 2.67383 2.67383 2.95840 3.00677 3.00677 Alpha virt. eigenvalues -- 3.00677 3.22440 3.22440 3.22440 3.24318 Alpha virt. eigenvalues -- 3.24318 3.25126 3.25126 3.25126 3.35000 Alpha virt. eigenvalues -- 4.26257 4.27357 4.27357 4.27357 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34269 -10.37615 -10.37615 -10.37615 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 19 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 20 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 24 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 25 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 29 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 30 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 31 5 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 32 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 33 2PX 0.00005 -0.00016 0.00011 -0.00011 0.00011 34 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00135 38 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 45 4YZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 46 6 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 47 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 48 3PX -0.00003 0.00006 -0.00009 0.00001 -0.00008 49 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 50 3PZ 0.00003 -0.00009 0.00006 -0.00001 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00006 -0.00001 0.00009 -0.00008 54 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 57 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 58 3PX 0.00001 -0.00010 0.00007 -0.00007 0.00009 59 3PY -0.00003 0.00001 -0.00009 0.00006 -0.00008 60 3PZ 0.00003 -0.00001 0.00006 -0.00009 0.00008 61 9 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 62 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 63 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 64 2PY -0.00005 0.00011 0.00011 -0.00016 -0.00011 65 2PZ 0.00005 -0.00011 -0.00016 0.00011 0.00011 66 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 67 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 68 3PY 0.00004 -0.00027 -0.00027 0.00047 0.00135 69 3PZ -0.00004 0.00027 0.00047 -0.00027 -0.00135 70 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 71 4YY -0.00004 0.00453 0.00453 -0.00447 -0.00452 72 4ZZ -0.00004 0.00453 0.00447 -0.00453 -0.00452 73 4XY 0.00008 -0.00005 -0.00008 0.00005 0.00012 74 4XZ -0.00008 0.00005 0.00005 -0.00008 -0.00012 75 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 76 10 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 77 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 78 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 79 3PY 0.00003 -0.00001 -0.00009 0.00006 0.00008 80 3PZ -0.00003 0.00001 0.00006 -0.00009 -0.00008 81 11 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 82 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 83 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 84 3PY -0.00001 0.00007 0.00007 -0.00010 -0.00009 85 3PZ -0.00003 0.00009 0.00006 -0.00001 -0.00008 86 12 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 87 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 88 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 89 3PY 0.00003 -0.00009 -0.00001 0.00006 0.00008 90 3PZ 0.00001 -0.00007 -0.00010 0.00007 0.00009 91 13 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 92 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 93 2PX -0.00005 -0.00016 0.00011 0.00011 -0.00011 94 2PY 0.00005 0.00011 -0.00011 -0.00016 0.00011 95 2PZ 0.00005 0.00011 -0.00016 -0.00011 0.00011 96 3S 0.00069 -0.00777 0.00777 0.00777 -0.00964 97 3PX 0.00004 0.00047 -0.00027 -0.00027 0.00135 98 3PY -0.00004 -0.00027 0.00027 0.00047 -0.00135 99 3PZ -0.00004 -0.00027 0.00047 0.00027 -0.00135 100 4XX -0.00004 -0.00447 0.00453 0.00453 -0.00452 101 4YY -0.00004 -0.00453 0.00453 0.00447 -0.00452 102 4ZZ -0.00004 -0.00453 0.00447 0.00453 -0.00452 103 4XY 0.00008 0.00005 -0.00008 -0.00005 0.00012 104 4XZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 105 4YZ -0.00008 -0.00008 0.00005 0.00005 -0.00012 106 14 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 107 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 108 3PX 0.00003 0.00006 -0.00001 -0.00009 0.00008 109 3PY -0.00003 -0.00009 0.00001 0.00006 -0.00008 110 3PZ 0.00001 0.00007 -0.00010 -0.00007 0.00009 111 15 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 112 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 113 3PX -0.00001 -0.00010 0.00007 0.00007 -0.00009 114 3PY -0.00003 -0.00001 0.00009 0.00006 -0.00008 115 3PZ -0.00003 -0.00001 0.00006 0.00009 -0.00008 116 16 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 117 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 118 3PX 0.00003 0.00006 -0.00009 -0.00001 0.00008 119 3PY 0.00001 0.00007 -0.00007 -0.00010 0.00009 120 3PZ -0.00003 -0.00009 0.00006 0.00001 -0.00008 121 17 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 122 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 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 -0.02733 0.00000 0.00000 0.00000 -0.00111 127 3PX 0.00000 0.00051 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00051 0.00000 129 3PZ 0.00000 0.00000 0.00051 0.00000 0.00000 130 4S 0.00415 0.00000 0.00000 0.00000 0.01586 131 4PX 0.00000 0.00265 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00265 0.00000 133 4PZ 0.00000 0.00000 0.00265 0.00000 0.00000 134 5XX 0.00945 0.00000 0.00000 0.00000 -0.00022 135 5YY 0.00945 0.00000 0.00000 0.00000 -0.00022 136 5ZZ 0.00945 0.00000 0.00000 0.00000 -0.00022 137 5XY 0.00000 0.00000 0.00005 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00005 0.00000 139 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -6.80814 -4.96968 -4.96968 -4.96968 -0.99284 1 1 C 1S -0.00007 -0.00007 -0.00007 -0.00007 -0.07889 2 2S 0.00006 0.00070 0.00070 0.00070 0.14682 3 2PX 0.00030 0.00013 0.00036 0.00036 -0.02704 4 2PY 0.00030 0.00036 0.00013 0.00036 -0.02704 5 2PZ 0.00030 0.00036 0.00036 0.00013 -0.02704 6 3S -0.00138 -0.00293 -0.00293 -0.00293 0.13648 7 3PX -0.00075 0.00010 0.00039 0.00039 -0.01248 8 3PY -0.00075 0.00039 0.00010 0.00039 -0.01248 9 3PZ -0.00075 0.00039 0.00039 0.00010 -0.01248 10 4XX -0.00011 0.00013 -0.00032 -0.00032 -0.00150 11 4YY -0.00011 -0.00032 0.00013 -0.00032 -0.00150 12 4ZZ -0.00011 -0.00032 -0.00032 0.00013 -0.00150 13 4XY 0.00006 -0.00011 -0.00011 -0.00024 0.00364 14 4XZ 0.00006 -0.00011 -0.00024 -0.00011 0.00364 15 4YZ 0.00006 -0.00024 -0.00011 -0.00011 0.00364 16 2 H 1S 0.00016 0.00019 0.00028 0.00019 0.04309 17 2S 0.00179 0.00200 0.00003 0.00200 0.00895 18 3PX -0.00016 -0.00014 -0.00004 -0.00023 -0.00332 19 3PY -0.00001 -0.00010 0.00006 -0.00010 0.00189 20 3PZ -0.00016 -0.00023 -0.00004 -0.00014 -0.00332 21 3 H 1S 0.00016 0.00019 0.00019 0.00028 0.04309 22 2S 0.00179 0.00200 0.00200 0.00003 0.00895 23 3PX -0.00016 -0.00014 -0.00023 -0.00004 -0.00332 24 3PY -0.00016 -0.00023 -0.00014 -0.00004 -0.00332 25 3PZ -0.00001 -0.00010 -0.00010 0.00006 0.00189 26 4 H 1S 0.00016 0.00028 0.00019 0.00019 0.04309 27 2S 0.00179 0.00003 0.00200 0.00200 0.00895 28 3PX -0.00001 0.00006 -0.00010 -0.00010 0.00189 29 3PY -0.00016 -0.00004 -0.00014 -0.00023 -0.00332 30 3PZ -0.00016 -0.00004 -0.00023 -0.00014 -0.00332 31 5 C 1S -0.00007 0.00007 0.00007 -0.00007 -0.07889 32 2S 0.00006 -0.00070 -0.00070 0.00070 0.14682 33 2PX -0.00030 0.00013 0.00036 -0.00036 0.02704 34 2PY -0.00030 0.00036 0.00013 -0.00036 0.02704 35 2PZ 0.00030 -0.00036 -0.00036 0.00013 -0.02704 36 3S -0.00138 0.00293 0.00293 -0.00293 0.13648 37 3PX 0.00075 0.00010 0.00039 -0.00039 0.01248 38 3PY 0.00075 0.00039 0.00010 -0.00039 0.01248 39 3PZ -0.00075 -0.00039 -0.00039 0.00010 -0.01248 40 4XX -0.00011 -0.00013 0.00032 -0.00032 -0.00150 41 4YY -0.00011 0.00032 -0.00013 -0.00032 -0.00150 42 4ZZ -0.00011 0.00032 0.00032 0.00013 -0.00150 43 4XY 0.00006 0.00011 0.00011 -0.00024 0.00364 44 4XZ -0.00006 -0.00011 -0.00024 0.00011 -0.00364 45 4YZ -0.00006 -0.00024 -0.00011 0.00011 -0.00364 46 6 H 1S 0.00016 -0.00019 -0.00028 0.00019 0.04309 47 2S 0.00179 -0.00200 -0.00003 0.00200 0.00895 48 3PX 0.00016 -0.00014 -0.00004 0.00023 0.00332 49 3PY 0.00001 -0.00010 0.00006 0.00010 -0.00189 50 3PZ -0.00016 0.00023 0.00004 -0.00014 -0.00332 51 7 H 1S 0.00016 -0.00019 -0.00019 0.00028 0.04309 52 2S 0.00179 -0.00200 -0.00200 0.00003 0.00895 53 3PX 0.00016 -0.00014 -0.00023 0.00004 0.00332 54 3PY 0.00016 -0.00023 -0.00014 0.00004 0.00332 55 3PZ -0.00001 0.00010 0.00010 0.00006 0.00189 56 8 H 1S 0.00016 -0.00028 -0.00019 0.00019 0.04309 57 2S 0.00179 -0.00003 -0.00200 0.00200 0.00895 58 3PX 0.00001 0.00006 -0.00010 0.00010 -0.00189 59 3PY 0.00016 -0.00004 -0.00014 0.00023 0.00332 60 3PZ -0.00016 0.00004 0.00023 -0.00014 -0.00332 61 9 C 1S -0.00007 0.00007 -0.00007 0.00007 -0.07889 62 2S 0.00006 -0.00070 0.00070 -0.00070 0.14682 63 2PX -0.00030 0.00013 -0.00036 0.00036 0.02704 64 2PY 0.00030 -0.00036 0.00013 -0.00036 -0.02704 65 2PZ -0.00030 0.00036 -0.00036 0.00013 0.02704 66 3S -0.00138 0.00293 -0.00293 0.00293 0.13648 67 3PX 0.00075 0.00010 -0.00039 0.00039 0.01248 68 3PY -0.00075 -0.00039 0.00010 -0.00039 -0.01248 69 3PZ 0.00075 0.00039 -0.00039 0.00010 0.01248 70 4XX -0.00011 -0.00013 -0.00032 0.00032 -0.00150 71 4YY -0.00011 0.00032 0.00013 0.00032 -0.00150 72 4ZZ -0.00011 0.00032 -0.00032 -0.00013 -0.00150 73 4XY -0.00006 -0.00011 0.00011 -0.00024 -0.00364 74 4XZ 0.00006 0.00011 -0.00024 0.00011 0.00364 75 4YZ -0.00006 -0.00024 0.00011 -0.00011 -0.00364 76 10 H 1S 0.00016 -0.00028 0.00019 -0.00019 0.04309 77 2S 0.00179 -0.00003 0.00200 -0.00200 0.00895 78 3PX 0.00001 0.00006 0.00010 -0.00010 -0.00189 79 3PY -0.00016 0.00004 -0.00014 0.00023 -0.00332 80 3PZ 0.00016 -0.00004 0.00023 -0.00014 0.00332 81 11 H 1S 0.00016 -0.00019 0.00028 -0.00019 0.04309 82 2S 0.00179 -0.00200 0.00003 -0.00200 0.00895 83 3PX 0.00016 -0.00014 0.00004 -0.00023 0.00332 84 3PY -0.00001 0.00010 0.00006 0.00010 0.00189 85 3PZ 0.00016 -0.00023 0.00004 -0.00014 0.00332 86 12 H 1S 0.00016 -0.00019 0.00019 -0.00028 0.04309 87 2S 0.00179 -0.00200 0.00200 -0.00003 0.00895 88 3PX 0.00016 -0.00014 0.00023 -0.00004 0.00332 89 3PY -0.00016 0.00023 -0.00014 0.00004 -0.00332 90 3PZ 0.00001 -0.00010 0.00010 0.00006 -0.00189 91 13 C 1S -0.00007 -0.00007 0.00007 0.00007 -0.07889 92 2S 0.00006 0.00070 -0.00070 -0.00070 0.14682 93 2PX 0.00030 0.00013 -0.00036 -0.00036 -0.02704 94 2PY -0.00030 -0.00036 0.00013 0.00036 0.02704 95 2PZ -0.00030 -0.00036 0.00036 0.00013 0.02704 96 3S -0.00138 -0.00293 0.00293 0.00293 0.13648 97 3PX -0.00075 0.00010 -0.00039 -0.00039 -0.01248 98 3PY 0.00075 -0.00039 0.00010 0.00039 0.01248 99 3PZ 0.00075 -0.00039 0.00039 0.00010 0.01248 100 4XX -0.00011 0.00013 0.00032 0.00032 -0.00150 101 4YY -0.00011 -0.00032 -0.00013 0.00032 -0.00150 102 4ZZ -0.00011 -0.00032 0.00032 -0.00013 -0.00150 103 4XY -0.00006 0.00011 -0.00011 -0.00024 -0.00364 104 4XZ -0.00006 0.00011 -0.00024 -0.00011 -0.00364 105 4YZ 0.00006 -0.00024 0.00011 0.00011 0.00364 106 14 H 1S 0.00016 0.00019 -0.00019 -0.00028 0.04309 107 2S 0.00179 0.00200 -0.00200 -0.00003 0.00895 108 3PX -0.00016 -0.00014 0.00023 0.00004 -0.00332 109 3PY 0.00016 0.00023 -0.00014 -0.00004 0.00332 110 3PZ 0.00001 0.00010 -0.00010 0.00006 -0.00189 111 15 H 1S 0.00016 0.00028 -0.00019 -0.00019 0.04309 112 2S 0.00179 0.00003 -0.00200 -0.00200 0.00895 113 3PX -0.00001 0.00006 0.00010 0.00010 0.00189 114 3PY 0.00016 0.00004 -0.00014 -0.00023 0.00332 115 3PZ 0.00016 0.00004 -0.00023 -0.00014 0.00332 116 16 H 1S 0.00016 0.00019 -0.00028 -0.00019 0.04309 117 2S 0.00179 0.00200 -0.00003 -0.00200 0.00895 118 3PX -0.00016 -0.00014 0.00004 0.00023 -0.00332 119 3PY 0.00001 0.00010 0.00006 -0.00010 -0.00189 120 3PZ 0.00016 0.00023 -0.00004 -0.00014 0.00332 121 17 P 1S -0.27410 0.00000 0.00000 0.00000 0.04869 122 2S 1.02363 0.00000 0.00000 0.00000 -0.22111 123 2PX 0.00000 0.99156 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.99156 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.99156 0.00000 126 3S 0.07956 0.00000 0.00000 0.00000 0.44441 127 3PX 0.00000 0.03079 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.03079 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.03079 0.00000 130 4S -0.02339 0.00000 0.00000 0.00000 0.04218 131 4PX 0.00000 -0.01052 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 -0.01052 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 -0.01052 0.00000 134 5XX -0.01862 0.00000 0.00000 0.00000 -0.00135 135 5YY -0.01862 0.00000 0.00000 0.00000 -0.00135 136 5ZZ -0.01862 0.00000 0.00000 0.00000 -0.00135 137 5XY 0.00000 0.00000 0.00000 0.00122 0.00000 138 5XZ 0.00000 0.00000 0.00122 0.00000 0.00000 139 5YZ 0.00000 0.00122 0.00000 0.00000 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -0.89089 -0.89089 -0.89089 -0.73287 -0.63384 1 1 C 1S -0.10048 -0.10048 -0.10048 0.05485 0.01270 2 2S 0.19377 0.19377 0.19377 -0.10914 -0.02091 3 2PX -0.00408 -0.00408 0.01156 -0.08708 0.09983 4 2PY -0.00408 0.01156 -0.00408 -0.08708 -0.13107 5 2PZ 0.01156 -0.00408 -0.00408 -0.08708 -0.13107 6 3S 0.18833 0.18833 0.18833 -0.12187 -0.06167 7 3PX -0.00554 -0.00554 -0.00223 -0.02256 0.04733 8 3PY -0.00554 -0.00223 -0.00554 -0.02256 -0.04205 9 3PZ -0.00223 -0.00554 -0.00554 -0.02256 -0.04205 10 4XX -0.00346 -0.00346 -0.00450 0.00321 -0.00282 11 4YY -0.00346 -0.00450 -0.00346 0.00321 0.00359 12 4ZZ -0.00450 -0.00346 -0.00346 0.00321 0.00359 13 4XY 0.00078 -0.00011 -0.00011 0.00603 0.00477 14 4XZ -0.00011 0.00078 -0.00011 0.00603 0.00477 15 4YZ -0.00011 -0.00011 0.00078 0.00603 -0.00260 16 2 H 1S 0.07225 0.06417 0.07225 -0.07237 0.02645 17 2S 0.02225 0.01430 0.02225 -0.04165 0.01562 18 3PX -0.00457 -0.00354 -0.00396 0.00179 0.00054 19 3PY 0.00349 0.00384 0.00349 -0.00475 -0.00284 20 3PZ -0.00396 -0.00354 -0.00457 0.00179 -0.00370 21 3 H 1S 0.06417 0.07225 0.07225 -0.07237 0.02645 22 2S 0.01430 0.02225 0.02225 -0.04165 0.01562 23 3PX -0.00354 -0.00457 -0.00396 0.00179 0.00054 24 3PY -0.00354 -0.00396 -0.00457 0.00179 -0.00370 25 3PZ 0.00384 0.00349 0.00349 -0.00475 -0.00284 26 4 H 1S 0.07225 0.07225 0.06417 -0.07237 -0.13675 27 2S 0.02225 0.02225 0.01430 -0.04165 -0.09482 28 3PX 0.00349 0.00349 0.00384 -0.00475 -0.00231 29 3PY -0.00457 -0.00396 -0.00354 0.00179 0.00313 30 3PZ -0.00396 -0.00457 -0.00354 0.00179 0.00313 31 5 C 1S -0.10048 0.10048 0.10048 0.05485 -0.01270 32 2S 0.19377 -0.19377 -0.19377 -0.10914 0.02091 33 2PX 0.00408 -0.00408 0.01156 0.08708 0.09983 34 2PY 0.00408 0.01156 -0.00408 0.08708 -0.13107 35 2PZ 0.01156 0.00408 0.00408 -0.08708 0.13107 36 3S 0.18833 -0.18833 -0.18833 -0.12187 0.06167 37 3PX 0.00554 -0.00554 -0.00223 0.02256 0.04733 38 3PY 0.00554 -0.00223 -0.00554 0.02256 -0.04205 39 3PZ -0.00223 0.00554 0.00554 -0.02256 0.04205 40 4XX -0.00346 0.00346 0.00450 0.00321 0.00282 41 4YY -0.00346 0.00450 0.00346 0.00321 -0.00359 42 4ZZ -0.00450 0.00346 0.00346 0.00321 -0.00359 43 4XY 0.00078 0.00011 0.00011 0.00603 -0.00477 44 4XZ 0.00011 0.00078 -0.00011 -0.00603 0.00477 45 4YZ 0.00011 -0.00011 0.00078 -0.00603 -0.00260 46 6 H 1S 0.07225 -0.06417 -0.07225 -0.07237 -0.02645 47 2S 0.02225 -0.01430 -0.02225 -0.04165 -0.01562 48 3PX 0.00457 -0.00354 -0.00396 -0.00179 0.00054 49 3PY -0.00349 0.00384 0.00349 0.00475 -0.00284 50 3PZ -0.00396 0.00354 0.00457 0.00179 0.00370 51 7 H 1S 0.06417 -0.07225 -0.07225 -0.07237 -0.02645 52 2S 0.01430 -0.02225 -0.02225 -0.04165 -0.01562 53 3PX 0.00354 -0.00457 -0.00396 -0.00179 0.00054 54 3PY 0.00354 -0.00396 -0.00457 -0.00179 -0.00370 55 3PZ 0.00384 -0.00349 -0.00349 -0.00475 0.00284 56 8 H 1S 0.07225 -0.07225 -0.06417 -0.07237 0.13675 57 2S 0.02225 -0.02225 -0.01430 -0.04165 0.09482 58 3PX -0.00349 0.00349 0.00384 0.00475 -0.00231 59 3PY 0.00457 -0.00396 -0.00354 -0.00179 0.00313 60 3PZ -0.00396 0.00457 0.00354 0.00179 -0.00313 61 9 C 1S 0.10048 -0.10048 0.10048 0.05485 -0.01270 62 2S -0.19377 0.19377 -0.19377 -0.10914 0.02091 63 2PX -0.00408 0.00408 0.01156 0.08708 0.09983 64 2PY 0.00408 0.01156 0.00408 -0.08708 0.13107 65 2PZ 0.01156 0.00408 -0.00408 0.08708 -0.13107 66 3S -0.18833 0.18833 -0.18833 -0.12187 0.06167 67 3PX -0.00554 0.00554 -0.00223 0.02256 0.04733 68 3PY 0.00554 -0.00223 0.00554 -0.02256 0.04205 69 3PZ -0.00223 0.00554 -0.00554 0.02256 -0.04205 70 4XX 0.00346 -0.00346 0.00450 0.00321 0.00282 71 4YY 0.00346 -0.00450 0.00346 0.00321 -0.00359 72 4ZZ 0.00450 -0.00346 0.00346 0.00321 -0.00359 73 4XY 0.00078 0.00011 -0.00011 -0.00603 0.00477 74 4XZ 0.00011 0.00078 0.00011 0.00603 -0.00477 75 4YZ -0.00011 0.00011 0.00078 -0.00603 -0.00260 76 10 H 1S -0.07225 0.07225 -0.06417 -0.07237 0.13675 77 2S -0.02225 0.02225 -0.01430 -0.04165 0.09482 78 3PX 0.00349 -0.00349 0.00384 0.00475 -0.00231 79 3PY 0.00457 -0.00396 0.00354 0.00179 -0.00313 80 3PZ -0.00396 0.00457 -0.00354 -0.00179 0.00313 81 11 H 1S -0.07225 0.06417 -0.07225 -0.07237 -0.02645 82 2S -0.02225 0.01430 -0.02225 -0.04165 -0.01562 83 3PX -0.00457 0.00354 -0.00396 -0.00179 0.00054 84 3PY -0.00349 0.00384 -0.00349 -0.00475 0.00284 85 3PZ -0.00396 0.00354 -0.00457 -0.00179 -0.00370 86 12 H 1S -0.06417 0.07225 -0.07225 -0.07237 -0.02645 87 2S -0.01430 0.02225 -0.02225 -0.04165 -0.01562 88 3PX -0.00354 0.00457 -0.00396 -0.00179 0.00054 89 3PY 0.00354 -0.00396 0.00457 0.00179 0.00370 90 3PZ 0.00384 -0.00349 0.00349 0.00475 -0.00284 91 13 C 1S 0.10048 0.10048 -0.10048 0.05485 0.01270 92 2S -0.19377 -0.19377 0.19377 -0.10914 -0.02091 93 2PX 0.00408 0.00408 0.01156 -0.08708 0.09983 94 2PY -0.00408 0.01156 0.00408 0.08708 0.13107 95 2PZ 0.01156 -0.00408 0.00408 0.08708 0.13107 96 3S -0.18833 -0.18833 0.18833 -0.12187 -0.06167 97 3PX 0.00554 0.00554 -0.00223 -0.02256 0.04733 98 3PY -0.00554 -0.00223 0.00554 0.02256 0.04205 99 3PZ -0.00223 -0.00554 0.00554 0.02256 0.04205 100 4XX 0.00346 0.00346 -0.00450 0.00321 -0.00282 101 4YY 0.00346 0.00450 -0.00346 0.00321 0.00359 102 4ZZ 0.00450 0.00346 -0.00346 0.00321 0.00359 103 4XY 0.00078 -0.00011 0.00011 -0.00603 -0.00477 104 4XZ -0.00011 0.00078 0.00011 -0.00603 -0.00477 105 4YZ 0.00011 0.00011 0.00078 0.00603 -0.00260 106 14 H 1S -0.06417 -0.07225 0.07225 -0.07237 0.02645 107 2S -0.01430 -0.02225 0.02225 -0.04165 0.01562 108 3PX 0.00354 0.00457 -0.00396 0.00179 0.00054 109 3PY -0.00354 -0.00396 0.00457 -0.00179 0.00370 110 3PZ 0.00384 0.00349 -0.00349 0.00475 0.00284 111 15 H 1S -0.07225 -0.07225 0.06417 -0.07237 -0.13675 112 2S -0.02225 -0.02225 0.01430 -0.04165 -0.09482 113 3PX -0.00349 -0.00349 0.00384 -0.00475 -0.00231 114 3PY -0.00457 -0.00396 0.00354 -0.00179 -0.00313 115 3PZ -0.00396 -0.00457 0.00354 -0.00179 -0.00313 116 16 H 1S -0.07225 -0.06417 0.07225 -0.07237 0.02645 117 2S -0.02225 -0.01430 0.02225 -0.04165 0.01562 118 3PX 0.00457 0.00354 -0.00396 0.00179 0.00054 119 3PY 0.00349 0.00384 -0.00349 0.00475 0.00284 120 3PZ -0.00396 -0.00354 0.00457 -0.00179 0.00370 121 17 P 1S 0.00000 0.00000 0.00000 0.04868 0.00000 122 2S 0.00000 0.00000 0.00000 -0.21783 0.00000 123 2PX 0.00000 0.00000 -0.07500 0.00000 -0.10855 124 2PY 0.00000 -0.07500 0.00000 0.00000 0.00000 125 2PZ -0.07500 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.50106 0.00000 127 3PX 0.00000 0.00000 0.16767 0.00000 0.27169 128 3PY 0.00000 0.16767 0.00000 0.00000 0.00000 129 3PZ 0.16767 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.20456 0.00000 131 4PX 0.00000 0.00000 -0.00383 0.00000 0.14688 132 4PY 0.00000 -0.00383 0.00000 0.00000 0.00000 133 4PZ -0.00383 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.00695 0.00000 135 5YY 0.00000 0.00000 0.00000 -0.00695 0.00000 136 5ZZ 0.00000 0.00000 0.00000 -0.00695 0.00000 137 5XY 0.03681 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.03681 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.03681 0.00000 -0.00852 16 17 18 19 20 (T2)--O (T2)--O (E)--O (E)--O (T1)--O Eigenvalues -- -0.63384 -0.63384 -0.60238 -0.60238 -0.57886 1 1 C 1S 0.01270 0.01270 0.00000 0.00000 0.00000 2 2S -0.02091 -0.02091 0.00000 0.00000 0.00000 3 2PX -0.13107 -0.13107 0.16226 -0.08832 0.16566 4 2PY -0.13107 0.09983 -0.00465 0.18468 -0.16566 5 2PZ 0.09983 -0.13107 -0.15762 -0.09637 0.00000 6 3S -0.06167 -0.06167 0.00000 0.00000 0.00000 7 3PX -0.04205 -0.04205 0.09435 -0.05135 0.08166 8 3PY -0.04205 0.04733 -0.00270 0.10738 -0.08166 9 3PZ 0.04733 -0.04205 -0.09164 -0.05603 0.00000 10 4XX 0.00359 0.00359 -0.00260 0.00141 -0.00184 11 4YY 0.00359 -0.00282 0.00007 -0.00296 0.00184 12 4ZZ -0.00282 0.00359 0.00252 0.00154 0.00000 13 4XY -0.00260 0.00477 0.00579 0.00354 0.00000 14 4XZ 0.00477 -0.00260 0.00017 -0.00678 0.00807 15 4YZ 0.00477 0.00477 -0.00596 0.00324 -0.00807 16 2 H 1S 0.02645 -0.13675 0.00332 -0.13204 0.12420 17 2S 0.01562 -0.09482 0.00205 -0.08146 0.09008 18 3PX -0.00370 0.00313 0.00274 0.00311 -0.00115 19 3PY -0.00284 -0.00231 0.00001 -0.00041 0.00061 20 3PZ 0.00054 0.00313 -0.00289 0.00297 -0.00410 21 3 H 1S -0.13675 0.02645 0.11269 0.06890 0.00000 22 2S -0.09482 0.01562 0.06952 0.04251 0.00000 23 3PX 0.00313 -0.00370 -0.00112 -0.00399 0.00263 24 3PY 0.00313 0.00054 -0.00406 0.00082 -0.00263 25 3PZ -0.00231 -0.00284 0.00035 0.00021 0.00000 26 4 H 1S 0.02645 0.02645 -0.11601 0.06314 -0.12420 27 2S 0.01562 0.01562 -0.07157 0.03895 -0.09008 28 3PX -0.00284 -0.00284 -0.00036 0.00020 -0.00061 29 3PY -0.00370 0.00054 0.00402 0.00102 0.00115 30 3PZ 0.00054 -0.00370 0.00132 -0.00393 0.00410 31 5 C 1S 0.01270 -0.01270 0.00000 0.00000 0.00000 32 2S -0.02091 0.02091 0.00000 0.00000 0.00000 33 2PX 0.13107 -0.13107 -0.16226 0.08832 -0.16566 34 2PY 0.13107 0.09983 0.00465 -0.18468 0.16566 35 2PZ 0.09983 0.13107 -0.15762 -0.09637 0.00000 36 3S -0.06167 0.06167 0.00000 0.00000 0.00000 37 3PX 0.04205 -0.04205 -0.09435 0.05135 -0.08166 38 3PY 0.04205 0.04733 0.00270 -0.10738 0.08166 39 3PZ 0.04733 0.04205 -0.09164 -0.05603 0.00000 40 4XX 0.00359 -0.00359 -0.00260 0.00141 -0.00184 41 4YY 0.00359 0.00282 0.00007 -0.00296 0.00184 42 4ZZ -0.00282 -0.00359 0.00252 0.00154 0.00000 43 4XY -0.00260 -0.00477 0.00579 0.00354 0.00000 44 4XZ -0.00477 -0.00260 -0.00017 0.00678 -0.00807 45 4YZ -0.00477 0.00477 0.00596 -0.00324 0.00807 46 6 H 1S 0.02645 0.13675 0.00332 -0.13204 0.12420 47 2S 0.01562 0.09482 0.00205 -0.08146 0.09008 48 3PX 0.00370 0.00313 -0.00274 -0.00311 0.00115 49 3PY 0.00284 -0.00231 -0.00001 0.00041 -0.00061 50 3PZ 0.00054 -0.00313 -0.00289 0.00297 -0.00410 51 7 H 1S -0.13675 -0.02645 0.11269 0.06890 0.00000 52 2S -0.09482 -0.01562 0.06952 0.04251 0.00000 53 3PX -0.00313 -0.00370 0.00112 0.00399 -0.00263 54 3PY -0.00313 0.00054 0.00406 -0.00082 0.00263 55 3PZ -0.00231 0.00284 0.00035 0.00021 0.00000 56 8 H 1S 0.02645 -0.02645 -0.11601 0.06314 -0.12420 57 2S 0.01562 -0.01562 -0.07157 0.03895 -0.09008 58 3PX 0.00284 -0.00284 0.00036 -0.00020 0.00061 59 3PY 0.00370 0.00054 -0.00402 -0.00102 -0.00115 60 3PZ 0.00054 0.00370 0.00132 -0.00393 0.00410 61 9 C 1S -0.01270 0.01270 0.00000 0.00000 0.00000 62 2S 0.02091 -0.02091 0.00000 0.00000 0.00000 63 2PX -0.13107 0.13107 -0.16226 0.08832 0.16566 64 2PY 0.13107 0.09983 -0.00465 0.18468 0.16566 65 2PZ 0.09983 0.13107 0.15762 0.09637 0.00000 66 3S 0.06167 -0.06167 0.00000 0.00000 0.00000 67 3PX -0.04205 0.04205 -0.09435 0.05135 0.08166 68 3PY 0.04205 0.04733 -0.00270 0.10738 0.08166 69 3PZ 0.04733 0.04205 0.09164 0.05603 0.00000 70 4XX -0.00359 0.00359 -0.00260 0.00141 0.00184 71 4YY -0.00359 -0.00282 0.00007 -0.00296 -0.00184 72 4ZZ 0.00282 0.00359 0.00252 0.00154 0.00000 73 4XY -0.00260 -0.00477 -0.00579 -0.00354 0.00000 74 4XZ -0.00477 -0.00260 0.00017 -0.00678 -0.00807 75 4YZ 0.00477 -0.00477 0.00596 -0.00324 -0.00807 76 10 H 1S -0.02645 0.02645 -0.11601 0.06314 0.12420 77 2S -0.01562 0.01562 -0.07157 0.03895 0.09008 78 3PX -0.00284 0.00284 0.00036 -0.00020 -0.00061 79 3PY 0.00370 0.00054 0.00402 0.00102 -0.00115 80 3PZ 0.00054 0.00370 -0.00132 0.00393 0.00410 81 11 H 1S -0.02645 -0.13675 0.00332 -0.13204 -0.12420 82 2S -0.01562 -0.09482 0.00205 -0.08146 -0.09008 83 3PX -0.00370 -0.00313 -0.00274 -0.00311 -0.00115 84 3PY 0.00284 -0.00231 0.00001 -0.00041 -0.00061 85 3PZ 0.00054 -0.00313 0.00289 -0.00297 -0.00410 86 12 H 1S 0.13675 0.02645 0.11269 0.06890 0.00000 87 2S 0.09482 0.01562 0.06952 0.04251 0.00000 88 3PX 0.00313 0.00370 0.00112 0.00399 0.00263 89 3PY -0.00313 0.00054 -0.00406 0.00082 0.00263 90 3PZ -0.00231 0.00284 -0.00035 -0.00021 0.00000 91 13 C 1S -0.01270 -0.01270 0.00000 0.00000 0.00000 92 2S 0.02091 0.02091 0.00000 0.00000 0.00000 93 2PX 0.13107 0.13107 0.16226 -0.08832 -0.16566 94 2PY -0.13107 0.09983 0.00465 -0.18468 -0.16566 95 2PZ 0.09983 -0.13107 0.15762 0.09637 0.00000 96 3S 0.06167 0.06167 0.00000 0.00000 0.00000 97 3PX 0.04205 0.04205 0.09435 -0.05135 -0.08166 98 3PY -0.04205 0.04733 0.00270 -0.10738 -0.08166 99 3PZ 0.04733 -0.04205 0.09164 0.05603 0.00000 100 4XX -0.00359 -0.00359 -0.00260 0.00141 0.00184 101 4YY -0.00359 0.00282 0.00007 -0.00296 -0.00184 102 4ZZ 0.00282 -0.00359 0.00252 0.00154 0.00000 103 4XY -0.00260 0.00477 -0.00579 -0.00354 0.00000 104 4XZ 0.00477 -0.00260 -0.00017 0.00678 0.00807 105 4YZ -0.00477 -0.00477 -0.00596 0.00324 0.00807 106 14 H 1S 0.13675 -0.02645 0.11269 0.06890 0.00000 107 2S 0.09482 -0.01562 0.06952 0.04251 0.00000 108 3PX -0.00313 0.00370 -0.00112 -0.00399 -0.00263 109 3PY 0.00313 0.00054 0.00406 -0.00082 -0.00263 110 3PZ -0.00231 -0.00284 -0.00035 -0.00021 0.00000 111 15 H 1S -0.02645 -0.02645 -0.11601 0.06314 0.12420 112 2S -0.01562 -0.01562 -0.07157 0.03895 0.09008 113 3PX 0.00284 0.00284 -0.00036 0.00020 0.00061 114 3PY -0.00370 0.00054 -0.00402 -0.00102 0.00115 115 3PZ 0.00054 -0.00370 -0.00132 0.00393 0.00410 116 16 H 1S -0.02645 0.13675 0.00332 -0.13204 -0.12420 117 2S -0.01562 0.09482 0.00205 -0.08146 -0.09008 118 3PX 0.00370 -0.00313 0.00274 0.00311 0.00115 119 3PY -0.00284 -0.00231 -0.00001 0.00041 0.00061 120 3PZ 0.00054 0.00313 0.00289 -0.00297 -0.00410 121 17 P 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 -0.10855 0.00000 0.00000 0.00000 125 2PZ -0.10855 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 0.27169 0.00000 0.00000 0.00000 129 3PZ 0.27169 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.14688 0.00000 0.00000 0.00000 133 4PZ 0.14688 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.04568 -0.02486 0.00000 135 5YY 0.00000 0.00000 -0.00131 0.05199 0.00000 136 5ZZ 0.00000 0.00000 -0.04437 -0.02713 0.00000 137 5XY -0.00852 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.00852 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1)--O (T1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -0.57886 -0.57886 -0.53921 -0.53921 -0.53921 1 1 C 1S 0.00000 0.00000 -0.00870 -0.00870 -0.00870 2 2S 0.00000 0.00000 0.01549 0.01549 0.01549 3 2PX 0.16566 0.00000 -0.07406 -0.21556 -0.07406 4 2PY 0.00000 0.16566 -0.07406 -0.07406 -0.21556 5 2PZ -0.16566 -0.16566 -0.21556 -0.07406 -0.07406 6 3S 0.00000 0.00000 0.06311 0.06311 0.06311 7 3PX 0.08166 0.00000 -0.04548 -0.10429 -0.04548 8 3PY 0.00000 0.08166 -0.04548 -0.04548 -0.10429 9 3PZ -0.08166 -0.08166 -0.10429 -0.04548 -0.04548 10 4XX -0.00184 0.00000 0.00055 -0.00121 0.00055 11 4YY 0.00000 -0.00184 0.00055 0.00055 -0.00121 12 4ZZ 0.00184 0.00184 -0.00121 0.00055 0.00055 13 4XY 0.00807 0.00807 0.01232 0.00174 0.00174 14 4XZ 0.00000 -0.00807 0.00174 0.00174 0.01232 15 4YZ -0.00807 0.00000 0.00174 0.01232 0.00174 16 2 H 1S 0.00000 -0.12420 -0.08073 -0.08073 0.03837 17 2S 0.00000 -0.09008 -0.07440 -0.07440 0.03591 18 3PX 0.00263 0.00410 0.00086 -0.00175 -0.00238 19 3PY 0.00000 -0.00061 -0.00399 -0.00399 -0.00312 20 3PZ -0.00263 0.00115 -0.00175 0.00086 -0.00238 21 3 H 1S 0.12420 0.12420 0.03837 -0.08073 -0.08073 22 2S 0.09008 0.09008 0.03591 -0.07440 -0.07440 23 3PX -0.00115 -0.00410 -0.00238 -0.00175 0.00086 24 3PY -0.00410 -0.00115 -0.00238 0.00086 -0.00175 25 3PZ 0.00061 0.00061 -0.00312 -0.00399 -0.00399 26 4 H 1S -0.12420 0.00000 -0.08073 0.03837 -0.08073 27 2S -0.09008 0.00000 -0.07440 0.03591 -0.07440 28 3PX -0.00061 0.00000 -0.00399 -0.00312 -0.00399 29 3PY 0.00410 0.00263 0.00086 -0.00238 -0.00175 30 3PZ 0.00115 -0.00263 -0.00175 -0.00238 0.00086 31 5 C 1S 0.00000 0.00000 -0.00870 0.00870 0.00870 32 2S 0.00000 0.00000 0.01549 -0.01549 -0.01549 33 2PX 0.16566 0.00000 0.07406 -0.21556 -0.07406 34 2PY 0.00000 0.16566 0.07406 -0.07406 -0.21556 35 2PZ 0.16566 0.16566 -0.21556 0.07406 0.07406 36 3S 0.00000 0.00000 0.06311 -0.06311 -0.06311 37 3PX 0.08166 0.00000 0.04548 -0.10429 -0.04548 38 3PY 0.00000 0.08166 0.04548 -0.04548 -0.10429 39 3PZ 0.08166 0.08166 -0.10429 0.04548 0.04548 40 4XX 0.00184 0.00000 0.00055 0.00121 -0.00055 41 4YY 0.00000 0.00184 0.00055 -0.00055 0.00121 42 4ZZ -0.00184 -0.00184 -0.00121 -0.00055 -0.00055 43 4XY -0.00807 -0.00807 0.01232 -0.00174 -0.00174 44 4XZ 0.00000 -0.00807 -0.00174 0.00174 0.01232 45 4YZ -0.00807 0.00000 -0.00174 0.01232 0.00174 46 6 H 1S 0.00000 0.12420 -0.08073 0.08073 -0.03837 47 2S 0.00000 0.09008 -0.07440 0.07440 -0.03591 48 3PX 0.00263 0.00410 -0.00086 -0.00175 -0.00238 49 3PY 0.00000 -0.00061 0.00399 -0.00399 -0.00312 50 3PZ 0.00263 -0.00115 -0.00175 -0.00086 0.00238 51 7 H 1S -0.12420 -0.12420 0.03837 0.08073 0.08073 52 2S -0.09008 -0.09008 0.03591 0.07440 0.07440 53 3PX -0.00115 -0.00410 0.00238 -0.00175 0.00086 54 3PY -0.00410 -0.00115 0.00238 0.00086 -0.00175 55 3PZ -0.00061 -0.00061 -0.00312 0.00399 0.00399 56 8 H 1S 0.12420 0.00000 -0.08073 -0.03837 0.08073 57 2S 0.09008 0.00000 -0.07440 -0.03591 0.07440 58 3PX -0.00061 0.00000 0.00399 -0.00312 -0.00399 59 3PY 0.00410 0.00263 -0.00086 -0.00238 -0.00175 60 3PZ -0.00115 0.00263 -0.00175 0.00238 -0.00086 61 9 C 1S 0.00000 0.00000 0.00870 0.00870 -0.00870 62 2S 0.00000 0.00000 -0.01549 -0.01549 0.01549 63 2PX -0.16566 0.00000 -0.07406 -0.21556 0.07406 64 2PY 0.00000 -0.16566 0.07406 0.07406 -0.21556 65 2PZ 0.16566 -0.16566 -0.21556 -0.07406 0.07406 66 3S 0.00000 0.00000 -0.06311 -0.06311 0.06311 67 3PX -0.08166 0.00000 -0.04548 -0.10429 0.04548 68 3PY 0.00000 -0.08166 0.04548 0.04548 -0.10429 69 3PZ 0.08166 -0.08166 -0.10429 -0.04548 0.04548 70 4XX -0.00184 0.00000 -0.00055 0.00121 0.00055 71 4YY 0.00000 0.00184 -0.00055 -0.00055 -0.00121 72 4ZZ 0.00184 -0.00184 0.00121 -0.00055 0.00055 73 4XY -0.00807 0.00807 0.01232 0.00174 -0.00174 74 4XZ 0.00000 0.00807 -0.00174 -0.00174 0.01232 75 4YZ 0.00807 0.00000 0.00174 0.01232 -0.00174 76 10 H 1S -0.12420 0.00000 0.08073 -0.03837 -0.08073 77 2S -0.09008 0.00000 0.07440 -0.03591 -0.07440 78 3PX 0.00061 0.00000 -0.00399 -0.00312 0.00399 79 3PY 0.00410 -0.00263 -0.00086 0.00238 -0.00175 80 3PZ -0.00115 -0.00263 -0.00175 -0.00238 -0.00086 81 11 H 1S 0.00000 0.12420 0.08073 0.08073 0.03837 82 2S 0.00000 0.09008 0.07440 0.07440 0.03591 83 3PX -0.00263 0.00410 0.00086 -0.00175 0.00238 84 3PY 0.00000 0.00061 0.00399 0.00399 -0.00312 85 3PZ 0.00263 0.00115 -0.00175 0.00086 0.00238 86 12 H 1S 0.12420 -0.12420 -0.03837 0.08073 -0.08073 87 2S 0.09008 -0.09008 -0.03591 0.07440 -0.07440 88 3PX 0.00115 -0.00410 -0.00238 -0.00175 -0.00086 89 3PY -0.00410 0.00115 0.00238 -0.00086 -0.00175 90 3PZ -0.00061 0.00061 -0.00312 -0.00399 0.00399 91 13 C 1S 0.00000 0.00000 0.00870 -0.00870 0.00870 92 2S 0.00000 0.00000 -0.01549 0.01549 -0.01549 93 2PX -0.16566 0.00000 0.07406 -0.21556 0.07406 94 2PY 0.00000 -0.16566 -0.07406 0.07406 -0.21556 95 2PZ -0.16566 0.16566 -0.21556 0.07406 -0.07406 96 3S 0.00000 0.00000 -0.06311 0.06311 -0.06311 97 3PX -0.08166 0.00000 0.04548 -0.10429 0.04548 98 3PY 0.00000 -0.08166 -0.04548 0.04548 -0.10429 99 3PZ -0.08166 0.08166 -0.10429 0.04548 -0.04548 100 4XX 0.00184 0.00000 -0.00055 -0.00121 -0.00055 101 4YY 0.00000 -0.00184 -0.00055 0.00055 0.00121 102 4ZZ -0.00184 0.00184 0.00121 0.00055 -0.00055 103 4XY 0.00807 -0.00807 0.01232 -0.00174 0.00174 104 4XZ 0.00000 0.00807 0.00174 -0.00174 0.01232 105 4YZ 0.00807 0.00000 -0.00174 0.01232 -0.00174 106 14 H 1S -0.12420 0.12420 -0.03837 -0.08073 0.08073 107 2S -0.09008 0.09008 -0.03591 -0.07440 0.07440 108 3PX 0.00115 -0.00410 0.00238 -0.00175 -0.00086 109 3PY -0.00410 0.00115 -0.00238 -0.00086 -0.00175 110 3PZ 0.00061 -0.00061 -0.00312 0.00399 -0.00399 111 15 H 1S 0.12420 0.00000 0.08073 0.03837 0.08073 112 2S 0.09008 0.00000 0.07440 0.03591 0.07440 113 3PX 0.00061 0.00000 0.00399 -0.00312 0.00399 114 3PY 0.00410 -0.00263 0.00086 0.00238 -0.00175 115 3PZ 0.00115 0.00263 -0.00175 0.00238 0.00086 116 16 H 1S 0.00000 -0.12420 0.08073 -0.08073 -0.03837 117 2S 0.00000 -0.09008 0.07440 -0.07440 -0.03591 118 3PX -0.00263 0.00410 -0.00086 -0.00175 0.00238 119 3PY 0.00000 0.00061 -0.00399 0.00399 -0.00312 120 3PZ -0.00263 -0.00115 -0.00175 -0.00086 -0.00238 121 17 P 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 -0.14769 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.14769 125 2PZ 0.00000 0.00000 -0.14769 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.39045 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.39045 129 3PZ 0.00000 0.00000 0.39045 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.01342 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.01342 133 4PZ 0.00000 0.00000 0.01342 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.07996 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.07996 139 5YZ 0.00000 0.00000 0.00000 0.07996 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (A1)--V (A1)--V Eigenvalues -- -0.10999 -0.10999 -0.10999 -0.10168 -0.05090 1 1 C 1S 0.05502 0.05502 0.05502 -0.07550 0.05361 2 2S -0.08390 -0.08390 -0.08390 0.10041 -0.10123 3 2PX 0.07401 0.07149 0.07401 0.02264 0.14411 4 2PY 0.07149 0.07401 0.07401 0.02264 0.14411 5 2PZ 0.07401 0.07401 0.07149 0.02264 0.14411 6 3S -0.69578 -0.69578 -0.69578 1.12431 -0.40659 7 3PX 0.14188 0.19639 0.14188 0.11193 0.32656 8 3PY 0.19639 0.14188 0.14188 0.11193 0.32656 9 3PZ 0.14188 0.14188 0.19639 0.11193 0.32656 10 4XX 0.01529 -0.01298 0.01529 -0.00595 0.00430 11 4YY -0.01298 0.01529 0.01529 -0.00595 0.00430 12 4ZZ 0.01529 0.01529 -0.01298 -0.00595 0.00430 13 4XY -0.00841 -0.00841 0.01715 0.00458 0.01019 14 4XZ 0.01715 -0.00841 -0.00841 0.00458 0.01019 15 4YZ -0.00841 0.01715 -0.00841 0.00458 0.01019 16 2 H 1S 0.09726 -0.03430 -0.03430 -0.01453 -0.00287 17 2S 0.38214 -0.06712 -0.06712 -0.48508 -0.06351 18 3PX 0.00555 0.00137 0.00042 0.00016 0.00599 19 3PY 0.00466 -0.00249 -0.00249 0.00481 0.00575 20 3PZ 0.00555 0.00042 0.00137 0.00016 0.00599 21 3 H 1S -0.03430 -0.03430 0.09726 -0.01453 -0.00287 22 2S -0.06712 -0.06712 0.38214 -0.48508 -0.06351 23 3PX 0.00042 0.00137 0.00555 0.00016 0.00599 24 3PY 0.00137 0.00042 0.00555 0.00016 0.00599 25 3PZ -0.00249 -0.00249 0.00466 0.00481 0.00575 26 4 H 1S -0.03430 0.09726 -0.03430 -0.01453 -0.00287 27 2S -0.06712 0.38214 -0.06712 -0.48508 -0.06351 28 3PX -0.00249 0.00466 -0.00249 0.00481 0.00575 29 3PY 0.00137 0.00555 0.00042 0.00016 0.00599 30 3PZ 0.00042 0.00555 0.00137 0.00016 0.00599 31 5 C 1S -0.05502 -0.05502 0.05502 -0.07550 0.05361 32 2S 0.08390 0.08390 -0.08390 0.10041 -0.10123 33 2PX 0.07401 0.07149 -0.07401 -0.02264 -0.14411 34 2PY 0.07149 0.07401 -0.07401 -0.02264 -0.14411 35 2PZ -0.07401 -0.07401 0.07149 0.02264 0.14411 36 3S 0.69578 0.69578 -0.69578 1.12431 -0.40659 37 3PX 0.14188 0.19639 -0.14188 -0.11193 -0.32656 38 3PY 0.19639 0.14188 -0.14188 -0.11193 -0.32656 39 3PZ -0.14188 -0.14188 0.19639 0.11193 0.32656 40 4XX -0.01529 0.01298 0.01529 -0.00595 0.00430 41 4YY 0.01298 -0.01529 0.01529 -0.00595 0.00430 42 4ZZ -0.01529 -0.01529 -0.01298 -0.00595 0.00430 43 4XY 0.00841 0.00841 0.01715 0.00458 0.01019 44 4XZ 0.01715 -0.00841 0.00841 -0.00458 -0.01019 45 4YZ -0.00841 0.01715 0.00841 -0.00458 -0.01019 46 6 H 1S -0.09726 0.03430 -0.03430 -0.01453 -0.00287 47 2S -0.38214 0.06712 -0.06712 -0.48508 -0.06351 48 3PX 0.00555 0.00137 -0.00042 -0.00016 -0.00599 49 3PY 0.00466 -0.00249 0.00249 -0.00481 -0.00575 50 3PZ -0.00555 -0.00042 0.00137 0.00016 0.00599 51 7 H 1S 0.03430 0.03430 0.09726 -0.01453 -0.00287 52 2S 0.06712 0.06712 0.38214 -0.48508 -0.06351 53 3PX 0.00042 0.00137 -0.00555 -0.00016 -0.00599 54 3PY 0.00137 0.00042 -0.00555 -0.00016 -0.00599 55 3PZ 0.00249 0.00249 0.00466 0.00481 0.00575 56 8 H 1S 0.03430 -0.09726 -0.03430 -0.01453 -0.00287 57 2S 0.06712 -0.38214 -0.06712 -0.48508 -0.06351 58 3PX -0.00249 0.00466 0.00249 -0.00481 -0.00575 59 3PY 0.00137 0.00555 -0.00042 -0.00016 -0.00599 60 3PZ -0.00042 -0.00555 0.00137 0.00016 0.00599 61 9 C 1S 0.05502 -0.05502 -0.05502 -0.07550 0.05361 62 2S -0.08390 0.08390 0.08390 0.10041 -0.10123 63 2PX -0.07401 0.07149 0.07401 -0.02264 -0.14411 64 2PY 0.07149 -0.07401 -0.07401 0.02264 0.14411 65 2PZ -0.07401 0.07401 0.07149 -0.02264 -0.14411 66 3S -0.69578 0.69578 0.69578 1.12431 -0.40659 67 3PX -0.14188 0.19639 0.14188 -0.11193 -0.32656 68 3PY 0.19639 -0.14188 -0.14188 0.11193 0.32656 69 3PZ -0.14188 0.14188 0.19639 -0.11193 -0.32656 70 4XX 0.01529 0.01298 -0.01529 -0.00595 0.00430 71 4YY -0.01298 -0.01529 -0.01529 -0.00595 0.00430 72 4ZZ 0.01529 -0.01529 0.01298 -0.00595 0.00430 73 4XY 0.00841 -0.00841 0.01715 -0.00458 -0.01019 74 4XZ 0.01715 0.00841 0.00841 0.00458 0.01019 75 4YZ 0.00841 0.01715 -0.00841 -0.00458 -0.01019 76 10 H 1S -0.03430 -0.09726 0.03430 -0.01453 -0.00287 77 2S -0.06712 -0.38214 0.06712 -0.48508 -0.06351 78 3PX 0.00249 0.00466 -0.00249 -0.00481 -0.00575 79 3PY 0.00137 -0.00555 -0.00042 0.00016 0.00599 80 3PZ -0.00042 0.00555 0.00137 -0.00016 -0.00599 81 11 H 1S 0.09726 0.03430 0.03430 -0.01453 -0.00287 82 2S 0.38214 0.06712 0.06712 -0.48508 -0.06351 83 3PX -0.00555 0.00137 0.00042 -0.00016 -0.00599 84 3PY 0.00466 0.00249 0.00249 0.00481 0.00575 85 3PZ -0.00555 0.00042 0.00137 -0.00016 -0.00599 86 12 H 1S -0.03430 0.03430 -0.09726 -0.01453 -0.00287 87 2S -0.06712 0.06712 -0.38214 -0.48508 -0.06351 88 3PX -0.00042 0.00137 0.00555 -0.00016 -0.00599 89 3PY 0.00137 -0.00042 -0.00555 0.00016 0.00599 90 3PZ 0.00249 -0.00249 0.00466 -0.00481 -0.00575 91 13 C 1S -0.05502 0.05502 -0.05502 -0.07550 0.05361 92 2S 0.08390 -0.08390 0.08390 0.10041 -0.10123 93 2PX -0.07401 0.07149 -0.07401 0.02264 0.14411 94 2PY 0.07149 -0.07401 0.07401 -0.02264 -0.14411 95 2PZ 0.07401 -0.07401 0.07149 -0.02264 -0.14411 96 3S 0.69578 -0.69578 0.69578 1.12431 -0.40659 97 3PX -0.14188 0.19639 -0.14188 0.11193 0.32656 98 3PY 0.19639 -0.14188 0.14188 -0.11193 -0.32656 99 3PZ 0.14188 -0.14188 0.19639 -0.11193 -0.32656 100 4XX -0.01529 -0.01298 -0.01529 -0.00595 0.00430 101 4YY 0.01298 0.01529 -0.01529 -0.00595 0.00430 102 4ZZ -0.01529 0.01529 0.01298 -0.00595 0.00430 103 4XY -0.00841 0.00841 0.01715 -0.00458 -0.01019 104 4XZ 0.01715 0.00841 -0.00841 -0.00458 -0.01019 105 4YZ 0.00841 0.01715 0.00841 0.00458 0.01019 106 14 H 1S 0.03430 -0.03430 -0.09726 -0.01453 -0.00287 107 2S 0.06712 -0.06712 -0.38214 -0.48508 -0.06351 108 3PX -0.00042 0.00137 -0.00555 0.00016 0.00599 109 3PY 0.00137 -0.00042 0.00555 -0.00016 -0.00599 110 3PZ -0.00249 0.00249 0.00466 -0.00481 -0.00575 111 15 H 1S 0.03430 0.09726 0.03430 -0.01453 -0.00287 112 2S 0.06712 0.38214 0.06712 -0.48508 -0.06351 113 3PX 0.00249 0.00466 0.00249 0.00481 0.00575 114 3PY 0.00137 -0.00555 0.00042 -0.00016 -0.00599 115 3PZ 0.00042 -0.00555 0.00137 -0.00016 -0.00599 116 16 H 1S -0.09726 -0.03430 0.03430 -0.01453 -0.00287 117 2S -0.38214 -0.06712 0.06712 -0.48508 -0.06351 118 3PX -0.00555 0.00137 -0.00042 0.00016 0.00599 119 3PY 0.00466 0.00249 -0.00249 -0.00481 -0.00575 120 3PZ 0.00555 -0.00042 0.00137 -0.00016 -0.00599 121 17 P 1S 0.00000 0.00000 0.00000 0.00709 0.06539 122 2S 0.00000 0.00000 0.00000 0.01942 -0.24749 123 2PX 0.00000 -0.15498 0.00000 0.00000 0.00000 124 2PY -0.15498 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.15498 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.25548 0.94098 127 3PX 0.00000 0.47383 0.00000 0.00000 0.00000 128 3PY 0.47383 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.47383 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 -0.61018 1.51161 131 4PX 0.00000 1.24899 0.00000 0.00000 0.00000 132 4PY 1.24899 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.24899 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00550 0.01366 135 5YY 0.00000 0.00000 0.00000 0.00550 0.01366 136 5ZZ 0.00000 0.00000 0.00000 0.00550 0.01366 137 5XY 0.00000 0.00000 -0.17621 0.00000 0.00000 138 5XZ -0.17621 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.17621 0.00000 0.00000 0.00000 31 32 33 34 35 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.04121 -0.04121 -0.03838 -0.03838 -0.03838 1 1 C 1S 0.00000 0.00000 0.03553 0.03553 0.03553 2 2S 0.00000 0.00000 -0.01330 -0.01330 -0.01330 3 2PX -0.04697 -0.07440 0.03731 -0.19316 0.03731 4 2PY 0.08792 -0.00348 0.03731 0.03731 -0.19316 5 2PZ -0.04095 0.07788 -0.19316 0.03731 0.03731 6 3S 0.00000 0.00000 -0.74312 -0.74312 -0.74312 7 3PX -0.28053 -0.44435 0.26344 -0.52777 0.26344 8 3PY 0.52509 -0.02077 0.26344 0.26344 -0.52777 9 3PZ -0.24456 0.46512 -0.52777 0.26344 0.26344 10 4XX 0.00592 0.00938 0.00862 0.00284 0.00862 11 4YY -0.01108 0.00044 0.00862 0.00862 0.00284 12 4ZZ 0.00516 -0.00981 0.00284 0.00862 0.00862 13 4XY -0.01126 0.02141 -0.00459 -0.00160 -0.00160 14 4XZ 0.02417 -0.00096 -0.00160 -0.00160 -0.00459 15 4YZ -0.01291 -0.02045 -0.00160 -0.00459 -0.00160 16 2 H 1S 0.12500 -0.00494 0.02403 0.02403 -0.00134 17 2S 0.77562 -0.03068 0.53377 0.53377 -0.46390 18 3PX 0.00215 -0.00232 0.00174 -0.00229 0.00177 19 3PY 0.00165 -0.00007 -0.00660 -0.00660 0.00101 20 3PZ 0.00232 0.00215 -0.00229 0.00174 0.00177 21 3 H 1S -0.05822 0.11073 -0.00134 0.02403 0.02403 22 2S -0.36124 0.68705 -0.46390 0.53377 0.53377 23 3PX -0.00302 0.00094 0.00177 -0.00229 0.00174 24 3PY 0.00094 0.00302 0.00177 0.00174 -0.00229 25 3PZ -0.00077 0.00146 0.00101 -0.00660 -0.00660 26 4 H 1S -0.06678 -0.10578 0.02403 -0.00134 0.02403 27 2S -0.41438 -0.65637 0.53377 -0.46390 0.53377 28 3PX -0.00088 -0.00140 -0.00660 0.00101 -0.00660 29 3PY 0.00070 -0.00308 0.00174 0.00177 -0.00229 30 3PZ -0.00309 -0.00070 -0.00229 0.00177 0.00174 31 5 C 1S 0.00000 0.00000 0.03553 -0.03553 -0.03553 32 2S 0.00000 0.00000 -0.01330 0.01330 0.01330 33 2PX 0.04697 0.07440 -0.03731 -0.19316 0.03731 34 2PY -0.08792 0.00348 -0.03731 0.03731 -0.19316 35 2PZ -0.04095 0.07788 -0.19316 -0.03731 -0.03731 36 3S 0.00000 0.00000 -0.74312 0.74312 0.74312 37 3PX 0.28053 0.44435 -0.26344 -0.52777 0.26344 38 3PY -0.52509 0.02077 -0.26344 0.26344 -0.52777 39 3PZ -0.24456 0.46512 -0.52777 -0.26344 -0.26344 40 4XX 0.00592 0.00938 0.00862 -0.00284 -0.00862 41 4YY -0.01108 0.00044 0.00862 -0.00862 -0.00284 42 4ZZ 0.00516 -0.00981 0.00284 -0.00862 -0.00862 43 4XY -0.01126 0.02141 -0.00459 0.00160 0.00160 44 4XZ -0.02417 0.00096 0.00160 -0.00160 -0.00459 45 4YZ 0.01291 0.02045 0.00160 -0.00459 -0.00160 46 6 H 1S 0.12500 -0.00494 0.02403 -0.02403 0.00134 47 2S 0.77562 -0.03068 0.53377 -0.53377 0.46390 48 3PX -0.00215 0.00232 -0.00174 -0.00229 0.00177 49 3PY -0.00165 0.00007 0.00660 -0.00660 0.00101 50 3PZ 0.00232 0.00215 -0.00229 -0.00174 -0.00177 51 7 H 1S -0.05822 0.11073 -0.00134 -0.02403 -0.02403 52 2S -0.36124 0.68705 -0.46390 -0.53377 -0.53377 53 3PX 0.00302 -0.00094 -0.00177 -0.00229 0.00174 54 3PY -0.00094 -0.00302 -0.00177 0.00174 -0.00229 55 3PZ -0.00077 0.00146 0.00101 0.00660 0.00660 56 8 H 1S -0.06678 -0.10578 0.02403 0.00134 -0.02403 57 2S -0.41438 -0.65637 0.53377 0.46390 -0.53377 58 3PX 0.00088 0.00140 0.00660 0.00101 -0.00660 59 3PY -0.00070 0.00308 -0.00174 0.00177 -0.00229 60 3PZ -0.00309 -0.00070 -0.00229 -0.00177 -0.00174 61 9 C 1S 0.00000 0.00000 -0.03553 -0.03553 0.03553 62 2S 0.00000 0.00000 0.01330 0.01330 -0.01330 63 2PX 0.04697 0.07440 0.03731 -0.19316 -0.03731 64 2PY 0.08792 -0.00348 -0.03731 -0.03731 -0.19316 65 2PZ 0.04095 -0.07788 -0.19316 0.03731 -0.03731 66 3S 0.00000 0.00000 0.74312 0.74312 -0.74312 67 3PX 0.28053 0.44435 0.26344 -0.52777 -0.26344 68 3PY 0.52509 -0.02077 -0.26344 -0.26344 -0.52777 69 3PZ 0.24456 -0.46512 -0.52777 0.26344 -0.26344 70 4XX 0.00592 0.00938 -0.00862 -0.00284 0.00862 71 4YY -0.01108 0.00044 -0.00862 -0.00862 0.00284 72 4ZZ 0.00516 -0.00981 -0.00284 -0.00862 0.00862 73 4XY 0.01126 -0.02141 -0.00459 -0.00160 0.00160 74 4XZ 0.02417 -0.00096 0.00160 0.00160 -0.00459 75 4YZ 0.01291 0.02045 -0.00160 -0.00459 0.00160 76 10 H 1S -0.06678 -0.10578 -0.02403 0.00134 0.02403 77 2S -0.41438 -0.65637 -0.53377 0.46390 0.53377 78 3PX 0.00088 0.00140 -0.00660 0.00101 0.00660 79 3PY 0.00070 -0.00308 -0.00174 -0.00177 -0.00229 80 3PZ 0.00309 0.00070 -0.00229 0.00177 -0.00174 81 11 H 1S 0.12500 -0.00494 -0.02403 -0.02403 -0.00134 82 2S 0.77562 -0.03068 -0.53377 -0.53377 -0.46390 83 3PX -0.00215 0.00232 0.00174 -0.00229 -0.00177 84 3PY 0.00165 -0.00007 0.00660 0.00660 0.00101 85 3PZ -0.00232 -0.00215 -0.00229 0.00174 -0.00177 86 12 H 1S -0.05822 0.11073 0.00134 -0.02403 0.02403 87 2S -0.36124 0.68705 0.46390 -0.53377 0.53377 88 3PX 0.00302 -0.00094 0.00177 -0.00229 -0.00174 89 3PY 0.00094 0.00302 -0.00177 -0.00174 -0.00229 90 3PZ 0.00077 -0.00146 0.00101 -0.00660 0.00660 91 13 C 1S 0.00000 0.00000 -0.03553 0.03553 -0.03553 92 2S 0.00000 0.00000 0.01330 -0.01330 0.01330 93 2PX -0.04697 -0.07440 -0.03731 -0.19316 -0.03731 94 2PY -0.08792 0.00348 0.03731 -0.03731 -0.19316 95 2PZ 0.04095 -0.07788 -0.19316 -0.03731 0.03731 96 3S 0.00000 0.00000 0.74312 -0.74312 0.74312 97 3PX -0.28053 -0.44435 -0.26344 -0.52777 -0.26344 98 3PY -0.52509 0.02077 0.26344 -0.26344 -0.52777 99 3PZ 0.24456 -0.46512 -0.52777 -0.26344 0.26344 100 4XX 0.00592 0.00938 -0.00862 0.00284 -0.00862 101 4YY -0.01108 0.00044 -0.00862 0.00862 -0.00284 102 4ZZ 0.00516 -0.00981 -0.00284 0.00862 -0.00862 103 4XY 0.01126 -0.02141 -0.00459 0.00160 -0.00160 104 4XZ -0.02417 0.00096 -0.00160 0.00160 -0.00459 105 4YZ -0.01291 -0.02045 0.00160 -0.00459 0.00160 106 14 H 1S -0.05822 0.11073 0.00134 0.02403 -0.02403 107 2S -0.36124 0.68705 0.46390 0.53377 -0.53377 108 3PX -0.00302 0.00094 -0.00177 -0.00229 -0.00174 109 3PY -0.00094 -0.00302 0.00177 -0.00174 -0.00229 110 3PZ 0.00077 -0.00146 0.00101 0.00660 -0.00660 111 15 H 1S -0.06678 -0.10578 -0.02403 -0.00134 -0.02403 112 2S -0.41438 -0.65637 -0.53377 -0.46390 -0.53377 113 3PX -0.00088 -0.00140 0.00660 0.00101 0.00660 114 3PY -0.00070 0.00308 0.00174 -0.00177 -0.00229 115 3PZ 0.00309 0.00070 -0.00229 -0.00177 0.00174 116 16 H 1S 0.12500 -0.00494 -0.02403 0.02403 0.00134 117 2S 0.77562 -0.03068 -0.53377 0.53377 0.46390 118 3PX 0.00215 -0.00232 -0.00174 -0.00229 -0.00177 119 3PY -0.00165 0.00007 -0.00660 0.00660 0.00101 120 3PZ -0.00232 -0.00215 -0.00229 -0.00174 0.00177 121 17 P 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 0.01119 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.01119 125 2PZ 0.00000 0.00000 0.01119 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.07112 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.07112 129 3PZ 0.00000 0.00000 -0.07112 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 1.04280 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 1.04280 133 4PZ 0.00000 0.00000 1.04280 0.00000 0.00000 134 5XX -0.09974 -0.15799 0.00000 0.00000 0.00000 135 5YY 0.18670 -0.00738 0.00000 0.00000 0.00000 136 5ZZ -0.08695 0.16538 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00552 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00552 139 5YZ 0.00000 0.00000 0.00000 0.00552 0.00000 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 0.00630 0.00630 0.00630 0.02558 0.02558 1 1 C 1S -0.04040 -0.04040 -0.04040 0.00000 0.00000 2 2S 0.07187 0.07187 0.07187 0.00000 0.00000 3 2PX 0.03437 0.12778 0.12778 -0.16502 -0.16502 4 2PY 0.12778 0.03437 0.12778 0.16502 0.00000 5 2PZ 0.12778 0.12778 0.03437 0.00000 0.16502 6 3S 0.64920 0.64920 0.64920 0.00000 0.00000 7 3PX -0.05886 0.46316 0.46316 -0.47018 -0.47018 8 3PY 0.46316 -0.05886 0.46316 0.47018 0.00000 9 3PZ 0.46316 0.46316 -0.05886 0.00000 0.47018 10 4XX -0.01582 0.00518 0.00518 0.00003 0.00003 11 4YY 0.00518 -0.01582 0.00518 -0.00003 0.00000 12 4ZZ 0.00518 0.00518 -0.01582 0.00000 -0.00003 13 4XY 0.00345 0.00345 0.00629 0.00000 0.00894 14 4XZ 0.00345 0.00629 0.00345 0.00894 0.00000 15 4YZ 0.00629 0.00345 0.00345 -0.00894 -0.00894 16 2 H 1S -0.01828 -0.02980 -0.01828 0.05684 0.00000 17 2S -0.38396 -0.88780 -0.38396 0.77352 0.00000 18 3PX -0.00422 0.00217 0.00123 0.00137 -0.00567 19 3PY 0.00279 0.00846 0.00279 -0.00136 0.00000 20 3PZ 0.00123 0.00217 -0.00422 0.00499 0.00567 21 3 H 1S -0.01828 -0.01828 -0.02980 0.00000 0.05684 22 2S -0.38396 -0.38396 -0.88780 0.00000 0.77352 23 3PX -0.00422 0.00123 0.00217 -0.00567 0.00137 24 3PY 0.00123 -0.00422 0.00217 0.00567 0.00499 25 3PZ 0.00279 0.00279 0.00846 0.00000 -0.00136 26 4 H 1S -0.02980 -0.01828 -0.01828 -0.05684 -0.05684 27 2S -0.88780 -0.38396 -0.38396 -0.77352 -0.77352 28 3PX 0.00846 0.00279 0.00279 0.00136 0.00136 29 3PY 0.00217 -0.00422 0.00123 -0.00137 -0.00499 30 3PZ 0.00217 0.00123 -0.00422 -0.00499 -0.00137 31 5 C 1S 0.04040 0.04040 -0.04040 0.00000 0.00000 32 2S -0.07187 -0.07187 0.07187 0.00000 0.00000 33 2PX 0.03437 0.12778 -0.12778 0.16502 -0.16502 34 2PY 0.12778 0.03437 -0.12778 -0.16502 0.00000 35 2PZ -0.12778 -0.12778 0.03437 0.00000 -0.16502 36 3S -0.64920 -0.64920 0.64920 0.00000 0.00000 37 3PX -0.05886 0.46316 -0.46316 0.47018 -0.47018 38 3PY 0.46316 -0.05886 -0.46316 -0.47018 0.00000 39 3PZ -0.46316 -0.46316 -0.05886 0.00000 -0.47018 40 4XX 0.01582 -0.00518 0.00518 0.00003 -0.00003 41 4YY -0.00518 0.01582 0.00518 -0.00003 0.00000 42 4ZZ -0.00518 -0.00518 -0.01582 0.00000 0.00003 43 4XY -0.00345 -0.00345 0.00629 0.00000 -0.00894 44 4XZ 0.00345 0.00629 -0.00345 -0.00894 0.00000 45 4YZ 0.00629 0.00345 -0.00345 0.00894 -0.00894 46 6 H 1S 0.01828 0.02980 -0.01828 0.05684 0.00000 47 2S 0.38396 0.88780 -0.38396 0.77352 0.00000 48 3PX -0.00422 0.00217 -0.00123 -0.00137 -0.00567 49 3PY 0.00279 0.00846 -0.00279 0.00136 0.00000 50 3PZ -0.00123 -0.00217 -0.00422 0.00499 -0.00567 51 7 H 1S 0.01828 0.01828 -0.02980 0.00000 -0.05684 52 2S 0.38396 0.38396 -0.88780 0.00000 -0.77352 53 3PX -0.00422 0.00123 -0.00217 0.00567 0.00137 54 3PY 0.00123 -0.00422 -0.00217 -0.00567 0.00499 55 3PZ -0.00279 -0.00279 0.00846 0.00000 0.00136 56 8 H 1S 0.02980 0.01828 -0.01828 -0.05684 0.05684 57 2S 0.88780 0.38396 -0.38396 -0.77352 0.77352 58 3PX 0.00846 0.00279 -0.00279 -0.00136 0.00136 59 3PY 0.00217 -0.00422 -0.00123 0.00137 -0.00499 60 3PZ -0.00217 -0.00123 -0.00422 -0.00499 0.00137 61 9 C 1S 0.04040 -0.04040 0.04040 0.00000 0.00000 62 2S -0.07187 0.07187 -0.07187 0.00000 0.00000 63 2PX 0.03437 -0.12778 0.12778 -0.16502 0.16502 64 2PY -0.12778 0.03437 -0.12778 -0.16502 0.00000 65 2PZ 0.12778 -0.12778 0.03437 0.00000 -0.16502 66 3S -0.64920 0.64920 -0.64920 0.00000 0.00000 67 3PX -0.05886 -0.46316 0.46316 -0.47018 0.47018 68 3PY -0.46316 -0.05886 -0.46316 -0.47018 0.00000 69 3PZ 0.46316 -0.46316 -0.05886 0.00000 -0.47018 70 4XX 0.01582 0.00518 -0.00518 -0.00003 0.00003 71 4YY -0.00518 -0.01582 -0.00518 0.00003 0.00000 72 4ZZ -0.00518 0.00518 0.01582 0.00000 -0.00003 73 4XY 0.00345 -0.00345 0.00629 0.00000 -0.00894 74 4XZ -0.00345 0.00629 -0.00345 -0.00894 0.00000 75 4YZ 0.00629 -0.00345 0.00345 -0.00894 0.00894 76 10 H 1S 0.02980 -0.01828 0.01828 0.05684 -0.05684 77 2S 0.88780 -0.38396 0.38396 0.77352 -0.77352 78 3PX 0.00846 -0.00279 0.00279 0.00136 -0.00136 79 3PY -0.00217 -0.00422 -0.00123 0.00137 -0.00499 80 3PZ 0.00217 -0.00123 -0.00422 -0.00499 0.00137 81 11 H 1S 0.01828 -0.02980 0.01828 -0.05684 0.00000 82 2S 0.38396 -0.88780 0.38396 -0.77352 0.00000 83 3PX -0.00422 -0.00217 0.00123 0.00137 0.00567 84 3PY -0.00279 0.00846 -0.00279 0.00136 0.00000 85 3PZ 0.00123 -0.00217 -0.00422 0.00499 -0.00567 86 12 H 1S 0.01828 -0.01828 0.02980 0.00000 0.05684 87 2S 0.38396 -0.38396 0.88780 0.00000 0.77352 88 3PX -0.00422 -0.00123 0.00217 -0.00567 -0.00137 89 3PY -0.00123 -0.00422 -0.00217 -0.00567 0.00499 90 3PZ 0.00279 -0.00279 0.00846 0.00000 0.00136 91 13 C 1S -0.04040 0.04040 0.04040 0.00000 0.00000 92 2S 0.07187 -0.07187 -0.07187 0.00000 0.00000 93 2PX 0.03437 -0.12778 -0.12778 0.16502 0.16502 94 2PY -0.12778 0.03437 0.12778 0.16502 0.00000 95 2PZ -0.12778 0.12778 0.03437 0.00000 0.16502 96 3S 0.64920 -0.64920 -0.64920 0.00000 0.00000 97 3PX -0.05886 -0.46316 -0.46316 0.47018 0.47018 98 3PY -0.46316 -0.05886 0.46316 0.47018 0.00000 99 3PZ -0.46316 0.46316 -0.05886 0.00000 0.47018 100 4XX -0.01582 -0.00518 -0.00518 -0.00003 -0.00003 101 4YY 0.00518 0.01582 -0.00518 0.00003 0.00000 102 4ZZ 0.00518 -0.00518 0.01582 0.00000 0.00003 103 4XY -0.00345 0.00345 0.00629 0.00000 0.00894 104 4XZ -0.00345 0.00629 0.00345 0.00894 0.00000 105 4YZ 0.00629 -0.00345 -0.00345 0.00894 0.00894 106 14 H 1S -0.01828 0.01828 0.02980 0.00000 -0.05684 107 2S -0.38396 0.38396 0.88780 0.00000 -0.77352 108 3PX -0.00422 -0.00123 -0.00217 0.00567 -0.00137 109 3PY -0.00123 -0.00422 0.00217 0.00567 0.00499 110 3PZ -0.00279 0.00279 0.00846 0.00000 -0.00136 111 15 H 1S -0.02980 0.01828 0.01828 0.05684 0.05684 112 2S -0.88780 0.38396 0.38396 0.77352 0.77352 113 3PX 0.00846 -0.00279 -0.00279 -0.00136 -0.00136 114 3PY -0.00217 -0.00422 0.00123 -0.00137 -0.00499 115 3PZ -0.00217 0.00123 -0.00422 -0.00499 -0.00137 116 16 H 1S -0.01828 0.02980 0.01828 -0.05684 0.00000 117 2S -0.38396 0.88780 0.38396 -0.77352 0.00000 118 3PX -0.00422 -0.00217 -0.00123 -0.00137 0.00567 119 3PY -0.00279 0.00846 0.00279 -0.00136 0.00000 120 3PZ -0.00123 0.00217 -0.00422 0.00499 0.00567 121 17 P 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 -0.09659 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.09659 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.09659 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.32620 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.32620 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.32620 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 1.04975 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.04975 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.04975 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 -0.08689 0.00000 0.00000 138 5XZ 0.00000 -0.08689 0.00000 0.00000 0.00000 139 5YZ -0.08689 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (T1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.02558 0.19736 0.19736 0.19736 0.24756 1 1 C 1S 0.00000 -0.02400 -0.02400 -0.02400 0.00000 2 2S 0.00000 0.07919 0.07919 0.07919 0.00000 3 2PX 0.00000 0.03215 0.03785 0.03785 0.32438 4 2PY 0.16502 0.03785 0.03785 0.03215 -0.11421 5 2PZ -0.16502 0.03785 0.03215 0.03785 -0.21017 6 3S 0.00000 -0.00587 -0.00587 -0.00587 0.00000 7 3PX 0.00000 -0.11218 -0.08281 -0.08281 -0.27676 8 3PY 0.47018 -0.08281 -0.08281 -0.11218 0.09745 9 3PZ -0.47018 -0.08281 -0.11218 -0.08281 0.17931 10 4XX 0.00000 -0.00314 -0.00260 -0.00260 0.01199 11 4YY -0.00003 -0.00260 -0.00260 -0.00314 -0.00422 12 4ZZ 0.00003 -0.00260 -0.00314 -0.00260 -0.00777 13 4XY -0.00894 -0.03236 -0.00983 -0.03236 0.01908 14 4XZ 0.00894 -0.03236 -0.03236 -0.00983 0.01037 15 4YZ 0.00000 -0.00983 -0.03236 -0.03236 -0.02945 16 2 H 1S 0.05684 0.00406 0.00406 0.11317 0.05792 17 2S 0.77352 -0.30370 -0.30370 -0.04087 -0.07483 18 3PX 0.00499 -0.00465 -0.01459 -0.00041 -0.00407 19 3PY -0.00136 -0.01210 -0.01210 0.00037 0.00384 20 3PZ 0.00137 -0.01459 -0.00465 -0.00041 -0.00420 21 3 H 1S -0.05684 0.00406 0.11317 0.00406 0.10658 22 2S -0.77352 -0.30370 -0.04087 -0.30370 -0.13769 23 3PX -0.00499 -0.00465 -0.00041 -0.01459 -0.00756 24 3PY -0.00137 -0.01459 -0.00041 -0.00465 -0.00767 25 3PZ 0.00136 -0.01210 0.00037 -0.01210 0.00706 26 4 H 1S 0.00000 0.11317 0.00406 0.00406 -0.16450 27 2S 0.00000 -0.04087 -0.30370 -0.30370 0.21252 28 3PX 0.00000 0.00037 -0.01210 -0.01210 -0.01089 29 3PY 0.00567 -0.00041 -0.01459 -0.00465 0.01177 30 3PZ -0.00567 -0.00041 -0.00465 -0.01459 0.01174 31 5 C 1S 0.00000 0.02400 -0.02400 0.02400 0.00000 32 2S 0.00000 -0.07919 0.07919 -0.07919 0.00000 33 2PX 0.00000 0.03215 -0.03785 0.03785 -0.32438 34 2PY 0.16502 0.03785 -0.03785 0.03215 0.11421 35 2PZ 0.16502 -0.03785 0.03215 -0.03785 -0.21017 36 3S 0.00000 0.00587 -0.00587 0.00587 0.00000 37 3PX 0.00000 -0.11218 0.08281 -0.08281 0.27676 38 3PY 0.47018 -0.08281 0.08281 -0.11218 -0.09745 39 3PZ 0.47018 0.08281 -0.11218 0.08281 0.17931 40 4XX 0.00000 0.00314 -0.00260 0.00260 0.01199 41 4YY 0.00003 0.00260 -0.00260 0.00314 -0.00422 42 4ZZ -0.00003 0.00260 -0.00314 0.00260 -0.00777 43 4XY 0.00894 0.03236 -0.00983 0.03236 0.01908 44 4XZ 0.00894 -0.03236 0.03236 -0.00983 -0.01037 45 4YZ 0.00000 -0.00983 0.03236 -0.03236 0.02945 46 6 H 1S -0.05684 -0.00406 0.00406 -0.11317 0.05792 47 2S -0.77352 0.30370 -0.30370 0.04087 -0.07483 48 3PX 0.00499 -0.00465 0.01459 -0.00041 0.00407 49 3PY -0.00136 -0.01210 0.01210 0.00037 -0.00384 50 3PZ -0.00137 0.01459 -0.00465 0.00041 -0.00420 51 7 H 1S 0.05684 -0.00406 0.11317 -0.00406 0.10658 52 2S 0.77352 0.30370 -0.04087 0.30370 -0.13769 53 3PX -0.00499 -0.00465 0.00041 -0.01459 0.00756 54 3PY -0.00137 -0.01459 0.00041 -0.00465 0.00767 55 3PZ -0.00136 0.01210 0.00037 0.01210 0.00706 56 8 H 1S 0.00000 -0.11317 0.00406 -0.00406 -0.16450 57 2S 0.00000 0.04087 -0.30370 0.30370 0.21252 58 3PX 0.00000 0.00037 0.01210 -0.01210 0.01089 59 3PY 0.00567 -0.00041 0.01459 -0.00465 -0.01177 60 3PZ 0.00567 0.00041 -0.00465 0.01459 0.01174 61 9 C 1S 0.00000 0.02400 0.02400 -0.02400 0.00000 62 2S 0.00000 -0.07919 -0.07919 0.07919 0.00000 63 2PX 0.00000 0.03215 0.03785 -0.03785 -0.32438 64 2PY -0.16502 -0.03785 -0.03785 0.03215 -0.11421 65 2PZ -0.16502 0.03785 0.03215 -0.03785 0.21017 66 3S 0.00000 0.00587 0.00587 -0.00587 0.00000 67 3PX 0.00000 -0.11218 -0.08281 0.08281 0.27676 68 3PY -0.47018 0.08281 0.08281 -0.11218 0.09745 69 3PZ -0.47018 -0.08281 -0.11218 0.08281 -0.17931 70 4XX 0.00000 0.00314 0.00260 -0.00260 0.01199 71 4YY 0.00003 0.00260 0.00260 -0.00314 -0.00422 72 4ZZ -0.00003 0.00260 0.00314 -0.00260 -0.00777 73 4XY -0.00894 -0.03236 -0.00983 0.03236 -0.01908 74 4XZ -0.00894 0.03236 0.03236 -0.00983 0.01037 75 4YZ 0.00000 -0.00983 -0.03236 0.03236 0.02945 76 10 H 1S 0.00000 -0.11317 -0.00406 0.00406 -0.16450 77 2S 0.00000 0.04087 0.30370 -0.30370 0.21252 78 3PX 0.00000 0.00037 -0.01210 0.01210 0.01089 79 3PY -0.00567 0.00041 0.01459 -0.00465 0.01177 80 3PZ -0.00567 -0.00041 -0.00465 0.01459 -0.01174 81 11 H 1S -0.05684 -0.00406 -0.00406 0.11317 0.05792 82 2S -0.77352 0.30370 0.30370 -0.04087 -0.07483 83 3PX 0.00499 -0.00465 -0.01459 0.00041 0.00407 84 3PY 0.00136 0.01210 0.01210 0.00037 0.00384 85 3PZ 0.00137 -0.01459 -0.00465 0.00041 0.00420 86 12 H 1S 0.05684 -0.00406 -0.11317 0.00406 0.10658 87 2S 0.77352 0.30370 0.04087 -0.30370 -0.13769 88 3PX -0.00499 -0.00465 -0.00041 0.01459 0.00756 89 3PY 0.00137 0.01459 0.00041 -0.00465 -0.00767 90 3PZ 0.00136 -0.01210 0.00037 0.01210 -0.00706 91 13 C 1S 0.00000 -0.02400 0.02400 0.02400 0.00000 92 2S 0.00000 0.07919 -0.07919 -0.07919 0.00000 93 2PX 0.00000 0.03215 -0.03785 -0.03785 0.32438 94 2PY -0.16502 -0.03785 0.03785 0.03215 0.11421 95 2PZ 0.16502 -0.03785 0.03215 0.03785 0.21017 96 3S 0.00000 -0.00587 0.00587 0.00587 0.00000 97 3PX 0.00000 -0.11218 0.08281 0.08281 -0.27676 98 3PY -0.47018 0.08281 -0.08281 -0.11218 -0.09745 99 3PZ 0.47018 0.08281 -0.11218 -0.08281 -0.17931 100 4XX 0.00000 -0.00314 0.00260 0.00260 0.01199 101 4YY -0.00003 -0.00260 0.00260 0.00314 -0.00422 102 4ZZ 0.00003 -0.00260 0.00314 0.00260 -0.00777 103 4XY 0.00894 0.03236 -0.00983 -0.03236 -0.01908 104 4XZ -0.00894 0.03236 -0.03236 -0.00983 -0.01037 105 4YZ 0.00000 -0.00983 0.03236 0.03236 -0.02945 106 14 H 1S -0.05684 0.00406 -0.11317 -0.00406 0.10658 107 2S -0.77352 -0.30370 0.04087 0.30370 -0.13769 108 3PX -0.00499 -0.00465 0.00041 0.01459 -0.00756 109 3PY 0.00137 0.01459 -0.00041 -0.00465 0.00767 110 3PZ -0.00136 0.01210 0.00037 -0.01210 -0.00706 111 15 H 1S 0.00000 0.11317 -0.00406 -0.00406 -0.16450 112 2S 0.00000 -0.04087 0.30370 0.30370 0.21252 113 3PX 0.00000 0.00037 0.01210 0.01210 -0.01089 114 3PY -0.00567 0.00041 -0.01459 -0.00465 -0.01177 115 3PZ 0.00567 0.00041 -0.00465 -0.01459 -0.01174 116 16 H 1S 0.05684 0.00406 -0.00406 -0.11317 0.05792 117 2S 0.77352 -0.30370 0.30370 0.04087 -0.07483 118 3PX 0.00499 -0.00465 0.01459 0.00041 -0.00407 119 3PY 0.00136 0.01210 -0.01210 0.00037 -0.00384 120 3PZ -0.00137 0.01459 -0.00465 -0.00041 0.00420 121 17 P 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 0.26093 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.26093 0.00000 125 2PZ 0.00000 0.00000 0.26093 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -1.27098 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -1.27098 0.00000 129 3PZ 0.00000 0.00000 -1.27098 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 1.75615 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 1.75615 0.00000 133 4PZ 0.00000 0.00000 1.75615 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 -0.24970 135 5YY 0.00000 0.00000 0.00000 0.00000 0.08792 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.16178 137 5XY 0.00000 0.00000 -0.12571 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 -0.12571 0.00000 139 5YZ 0.00000 -0.12571 0.00000 0.00000 0.00000 46 47 48 49 50 (E)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.24756 0.29688 0.43560 0.43560 0.43560 1 1 C 1S 0.00000 0.00748 -0.00675 -0.00675 -0.00675 2 2S 0.00000 -0.04856 0.09602 0.09602 0.09602 3 2PX -0.05540 0.21998 -0.07904 -0.24745 -0.24745 4 2PY 0.30862 0.21998 -0.24745 -0.07904 -0.24745 5 2PZ -0.25322 0.21998 -0.24745 -0.24745 -0.07904 6 3S 0.00000 -0.17488 -0.26429 -0.26429 -0.26429 7 3PX 0.04726 0.10556 0.31416 0.76032 0.76032 8 3PY -0.26331 0.10556 0.76032 0.31416 0.76032 9 3PZ 0.21605 0.10556 0.76032 0.76032 0.31416 10 4XX -0.00205 -0.01026 0.00974 0.00520 0.00520 11 4YY 0.01141 -0.01026 0.00520 0.00974 0.00520 12 4ZZ -0.00936 -0.01026 0.00520 0.00520 0.00974 13 4XY 0.02299 -0.01976 0.01805 0.01805 0.02317 14 4XZ -0.02802 -0.01976 0.01805 0.02317 0.01805 15 4YZ 0.00503 -0.01976 0.02317 0.01805 0.01805 16 2 H 1S -0.15651 0.00160 -0.13322 -0.11325 -0.13322 17 2S 0.20219 -0.31160 -0.36057 -0.20061 -0.36057 18 3PX 0.01121 -0.00824 -0.00357 0.01868 -0.00862 19 3PY -0.01036 -0.00368 -0.00263 0.01596 -0.00263 20 3PZ 0.01116 -0.00824 -0.00862 0.01868 -0.00357 21 3 H 1S 0.12841 0.00160 -0.13322 -0.13322 -0.11325 22 2S -0.16590 -0.31160 -0.36057 -0.36057 -0.20061 23 3PX -0.00922 -0.00824 -0.00357 -0.00862 0.01868 24 3PY -0.00913 -0.00824 -0.00862 -0.00357 0.01868 25 3PZ 0.00850 -0.00368 -0.00263 -0.00263 0.01596 26 4 H 1S 0.02809 0.00160 -0.11325 -0.13322 -0.13322 27 2S -0.03629 -0.31160 -0.20061 -0.36057 -0.36057 28 3PX 0.00186 -0.00368 0.01596 -0.00263 -0.00263 29 3PY -0.00194 -0.00824 0.01868 -0.00357 -0.00862 30 3PZ -0.00208 -0.00824 0.01868 -0.00862 -0.00357 31 5 C 1S 0.00000 0.00748 0.00675 0.00675 -0.00675 32 2S 0.00000 -0.04856 -0.09602 -0.09602 0.09602 33 2PX 0.05540 -0.21998 -0.07904 -0.24745 0.24745 34 2PY -0.30862 -0.21998 -0.24745 -0.07904 0.24745 35 2PZ -0.25322 0.21998 0.24745 0.24745 -0.07904 36 3S 0.00000 -0.17488 0.26429 0.26429 -0.26429 37 3PX -0.04726 -0.10556 0.31416 0.76032 -0.76032 38 3PY 0.26331 -0.10556 0.76032 0.31416 -0.76032 39 3PZ 0.21605 0.10556 -0.76032 -0.76032 0.31416 40 4XX -0.00205 -0.01026 -0.00974 -0.00520 0.00520 41 4YY 0.01141 -0.01026 -0.00520 -0.00974 0.00520 42 4ZZ -0.00936 -0.01026 -0.00520 -0.00520 0.00974 43 4XY 0.02299 -0.01976 -0.01805 -0.01805 0.02317 44 4XZ 0.02802 0.01976 0.01805 0.02317 -0.01805 45 4YZ -0.00503 0.01976 0.02317 0.01805 -0.01805 46 6 H 1S -0.15651 0.00160 0.13322 0.11325 -0.13322 47 2S 0.20219 -0.31160 0.36057 0.20061 -0.36057 48 3PX -0.01121 0.00824 -0.00357 0.01868 0.00862 49 3PY 0.01036 0.00368 -0.00263 0.01596 0.00263 50 3PZ 0.01116 -0.00824 0.00862 -0.01868 -0.00357 51 7 H 1S 0.12841 0.00160 0.13322 0.13322 -0.11325 52 2S -0.16590 -0.31160 0.36057 0.36057 -0.20061 53 3PX 0.00922 0.00824 -0.00357 -0.00862 -0.01868 54 3PY 0.00913 0.00824 -0.00862 -0.00357 -0.01868 55 3PZ 0.00850 -0.00368 0.00263 0.00263 0.01596 56 8 H 1S 0.02809 0.00160 0.11325 0.13322 -0.13322 57 2S -0.03629 -0.31160 0.20061 0.36057 -0.36057 58 3PX -0.00186 0.00368 0.01596 -0.00263 0.00263 59 3PY 0.00194 0.00824 0.01868 -0.00357 0.00862 60 3PZ -0.00208 -0.00824 -0.01868 0.00862 -0.00357 61 9 C 1S 0.00000 0.00748 0.00675 -0.00675 0.00675 62 2S 0.00000 -0.04856 -0.09602 0.09602 -0.09602 63 2PX 0.05540 -0.21998 -0.07904 0.24745 -0.24745 64 2PY 0.30862 0.21998 0.24745 -0.07904 0.24745 65 2PZ 0.25322 -0.21998 -0.24745 0.24745 -0.07904 66 3S 0.00000 -0.17488 0.26429 -0.26429 0.26429 67 3PX -0.04726 -0.10556 0.31416 -0.76032 0.76032 68 3PY -0.26331 0.10556 -0.76032 0.31416 -0.76032 69 3PZ -0.21605 -0.10556 0.76032 -0.76032 0.31416 70 4XX -0.00205 -0.01026 -0.00974 0.00520 -0.00520 71 4YY 0.01141 -0.01026 -0.00520 0.00974 -0.00520 72 4ZZ -0.00936 -0.01026 -0.00520 0.00520 -0.00974 73 4XY -0.02299 0.01976 0.01805 -0.01805 0.02317 74 4XZ -0.02802 -0.01976 -0.01805 0.02317 -0.01805 75 4YZ -0.00503 0.01976 0.02317 -0.01805 0.01805 76 10 H 1S 0.02809 0.00160 0.11325 -0.13322 0.13322 77 2S -0.03629 -0.31160 0.20061 -0.36057 0.36057 78 3PX -0.00186 0.00368 0.01596 0.00263 -0.00263 79 3PY -0.00194 -0.00824 -0.01868 -0.00357 0.00862 80 3PZ 0.00208 0.00824 0.01868 0.00862 -0.00357 81 11 H 1S -0.15651 0.00160 0.13322 -0.11325 0.13322 82 2S 0.20219 -0.31160 0.36057 -0.20061 0.36057 83 3PX -0.01121 0.00824 -0.00357 -0.01868 -0.00862 84 3PY -0.01036 -0.00368 0.00263 0.01596 0.00263 85 3PZ -0.01116 0.00824 -0.00862 -0.01868 -0.00357 86 12 H 1S 0.12841 0.00160 0.13322 -0.13322 0.11325 87 2S -0.16590 -0.31160 0.36057 -0.36057 0.20061 88 3PX 0.00922 0.00824 -0.00357 0.00862 0.01868 89 3PY -0.00913 -0.00824 0.00862 -0.00357 -0.01868 90 3PZ -0.00850 0.00368 -0.00263 0.00263 0.01596 91 13 C 1S 0.00000 0.00748 -0.00675 0.00675 0.00675 92 2S 0.00000 -0.04856 0.09602 -0.09602 -0.09602 93 2PX -0.05540 0.21998 -0.07904 0.24745 0.24745 94 2PY -0.30862 -0.21998 0.24745 -0.07904 -0.24745 95 2PZ 0.25322 -0.21998 0.24745 -0.24745 -0.07904 96 3S 0.00000 -0.17488 -0.26429 0.26429 0.26429 97 3PX 0.04726 0.10556 0.31416 -0.76032 -0.76032 98 3PY 0.26331 -0.10556 -0.76032 0.31416 0.76032 99 3PZ -0.21605 -0.10556 -0.76032 0.76032 0.31416 100 4XX -0.00205 -0.01026 0.00974 -0.00520 -0.00520 101 4YY 0.01141 -0.01026 0.00520 -0.00974 -0.00520 102 4ZZ -0.00936 -0.01026 0.00520 -0.00520 -0.00974 103 4XY -0.02299 0.01976 -0.01805 0.01805 0.02317 104 4XZ 0.02802 0.01976 -0.01805 0.02317 0.01805 105 4YZ 0.00503 -0.01976 0.02317 -0.01805 -0.01805 106 14 H 1S 0.12841 0.00160 -0.13322 0.13322 0.11325 107 2S -0.16590 -0.31160 -0.36057 0.36057 0.20061 108 3PX -0.00922 -0.00824 -0.00357 0.00862 -0.01868 109 3PY 0.00913 0.00824 0.00862 -0.00357 0.01868 110 3PZ -0.00850 0.00368 0.00263 -0.00263 0.01596 111 15 H 1S 0.02809 0.00160 -0.11325 0.13322 0.13322 112 2S -0.03629 -0.31160 -0.20061 0.36057 0.36057 113 3PX 0.00186 -0.00368 0.01596 0.00263 0.00263 114 3PY 0.00194 0.00824 -0.01868 -0.00357 -0.00862 115 3PZ 0.00208 0.00824 -0.01868 -0.00862 -0.00357 116 16 H 1S -0.15651 0.00160 -0.13322 0.11325 0.13322 117 2S 0.20219 -0.31160 -0.36057 0.20061 0.36057 118 3PX 0.01121 -0.00824 -0.00357 -0.01868 0.00862 119 3PY 0.01036 0.00368 0.00263 0.01596 -0.00263 120 3PZ -0.01116 0.00824 0.00862 0.01868 -0.00357 121 17 P 1S 0.00000 -0.03601 0.00000 0.00000 0.00000 122 2S 0.00000 -0.17813 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.12543 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.12543 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.12543 126 3S 0.00000 -1.55602 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.43843 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.43843 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.43843 130 4S 0.00000 3.67206 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 2.64901 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 2.64901 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 2.64901 134 5XX 0.04264 -0.07668 0.00000 0.00000 0.00000 135 5YY -0.23757 -0.07668 0.00000 0.00000 0.00000 136 5ZZ 0.19493 -0.07668 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.39739 138 5XZ 0.00000 0.00000 0.00000 0.39739 0.00000 139 5YZ 0.00000 0.00000 0.39739 0.00000 0.00000 51 52 53 54 55 (T2)--V (T2)--V (T2)--V (A1)--V (E)--V Eigenvalues -- 0.46709 0.46709 0.46709 0.47378 0.56962 1 1 C 1S 0.01575 0.01575 0.01575 -0.00326 0.00000 2 2S 0.08235 0.08235 0.08235 0.04333 0.00000 3 2PX 0.33820 -0.19936 -0.19936 -0.18327 -0.08788 4 2PY -0.19936 -0.19936 0.33820 -0.18327 0.12915 5 2PZ -0.19936 0.33820 -0.19936 -0.18327 -0.04127 6 3S -0.59138 -0.59138 -0.59138 -0.46611 0.00000 7 3PX -0.88768 0.56340 0.56340 0.90595 0.35110 8 3PY 0.56340 0.56340 -0.88768 0.90595 -0.51600 9 3PZ 0.56340 -0.88768 0.56340 0.90595 0.16490 10 4XX -0.04019 0.03823 0.03823 -0.00104 0.06462 11 4YY 0.03823 0.03823 -0.04019 -0.00104 -0.09498 12 4ZZ 0.03823 -0.04019 0.03823 -0.00104 0.03035 13 4XY -0.01173 -0.02835 -0.01173 0.01098 -0.00722 14 4XZ -0.01173 -0.01173 -0.02835 0.01098 0.02260 15 4YZ -0.02835 -0.01173 -0.01173 0.01098 -0.01538 16 2 H 1S 0.15957 0.15957 -0.04119 -0.15839 -0.03631 17 2S 0.09052 0.09052 -0.40617 -0.48368 -0.44125 18 3PX -0.02913 -0.00011 0.02736 -0.00277 0.01551 19 3PY -0.01175 -0.01175 -0.01501 -0.00277 -0.00216 20 3PZ -0.00011 -0.02913 0.02736 -0.00277 0.00466 21 3 H 1S 0.15957 -0.04119 0.15957 -0.15839 0.01161 22 2S 0.09052 -0.40617 0.09052 -0.48368 0.14101 23 3PX -0.02913 0.02736 -0.00011 -0.00277 0.02206 24 3PY -0.00011 0.02736 -0.02913 -0.00277 -0.02850 25 3PZ -0.01175 -0.01501 -0.01175 -0.00277 0.00069 26 4 H 1S -0.04119 0.15957 0.15957 -0.15839 0.02471 27 2S -0.40617 0.09052 0.09052 -0.48368 0.30024 28 3PX -0.01501 -0.01175 -0.01175 -0.00277 0.00147 29 3PY 0.02736 -0.00011 -0.02913 -0.00277 -0.02672 30 3PZ 0.02736 -0.02913 -0.00011 -0.00277 0.01299 31 5 C 1S -0.01575 0.01575 -0.01575 -0.00326 0.00000 32 2S -0.08235 0.08235 -0.08235 0.04333 0.00000 33 2PX 0.33820 0.19936 -0.19936 0.18327 0.08788 34 2PY -0.19936 0.19936 0.33820 0.18327 -0.12915 35 2PZ 0.19936 0.33820 0.19936 -0.18327 -0.04127 36 3S 0.59138 -0.59138 0.59138 -0.46611 0.00000 37 3PX -0.88768 -0.56340 0.56340 -0.90595 -0.35110 38 3PY 0.56340 -0.56340 -0.88768 -0.90595 0.51600 39 3PZ -0.56340 -0.88768 -0.56340 0.90595 0.16490 40 4XX 0.04019 0.03823 -0.03823 -0.00104 0.06462 41 4YY -0.03823 0.03823 0.04019 -0.00104 -0.09498 42 4ZZ -0.03823 -0.04019 -0.03823 -0.00104 0.03035 43 4XY 0.01173 -0.02835 0.01173 0.01098 -0.00722 44 4XZ -0.01173 0.01173 -0.02835 -0.01098 -0.02260 45 4YZ -0.02835 0.01173 -0.01173 -0.01098 0.01538 46 6 H 1S -0.15957 0.15957 0.04119 -0.15839 -0.03631 47 2S -0.09052 0.09052 0.40617 -0.48368 -0.44125 48 3PX -0.02913 0.00011 0.02736 0.00277 -0.01551 49 3PY -0.01175 0.01175 -0.01501 0.00277 0.00216 50 3PZ 0.00011 -0.02913 -0.02736 -0.00277 0.00466 51 7 H 1S -0.15957 -0.04119 -0.15957 -0.15839 0.01161 52 2S -0.09052 -0.40617 -0.09052 -0.48368 0.14101 53 3PX -0.02913 -0.02736 -0.00011 0.00277 -0.02206 54 3PY -0.00011 -0.02736 -0.02913 0.00277 0.02850 55 3PZ 0.01175 -0.01501 0.01175 -0.00277 0.00069 56 8 H 1S 0.04119 0.15957 -0.15957 -0.15839 0.02471 57 2S 0.40617 0.09052 -0.09052 -0.48368 0.30024 58 3PX -0.01501 0.01175 -0.01175 0.00277 -0.00147 59 3PY 0.02736 0.00011 -0.02913 0.00277 0.02672 60 3PZ -0.02736 -0.02913 0.00011 -0.00277 0.01299 61 9 C 1S -0.01575 -0.01575 0.01575 -0.00326 0.00000 62 2S -0.08235 -0.08235 0.08235 0.04333 0.00000 63 2PX 0.33820 -0.19936 0.19936 0.18327 0.08788 64 2PY 0.19936 0.19936 0.33820 -0.18327 0.12915 65 2PZ -0.19936 0.33820 0.19936 0.18327 0.04127 66 3S 0.59138 0.59138 -0.59138 -0.46611 0.00000 67 3PX -0.88768 0.56340 -0.56340 -0.90595 -0.35110 68 3PY -0.56340 -0.56340 -0.88768 0.90595 -0.51600 69 3PZ 0.56340 -0.88768 -0.56340 -0.90595 -0.16490 70 4XX 0.04019 -0.03823 0.03823 -0.00104 0.06462 71 4YY -0.03823 -0.03823 -0.04019 -0.00104 -0.09498 72 4ZZ -0.03823 0.04019 0.03823 -0.00104 0.03035 73 4XY -0.01173 -0.02835 0.01173 -0.01098 0.00722 74 4XZ 0.01173 0.01173 -0.02835 0.01098 0.02260 75 4YZ -0.02835 -0.01173 0.01173 -0.01098 0.01538 76 10 H 1S 0.04119 -0.15957 0.15957 -0.15839 0.02471 77 2S 0.40617 -0.09052 0.09052 -0.48368 0.30024 78 3PX -0.01501 -0.01175 0.01175 0.00277 -0.00147 79 3PY -0.02736 0.00011 -0.02913 -0.00277 -0.02672 80 3PZ 0.02736 -0.02913 0.00011 0.00277 -0.01299 81 11 H 1S -0.15957 -0.15957 -0.04119 -0.15839 -0.03631 82 2S -0.09052 -0.09052 -0.40617 -0.48368 -0.44125 83 3PX -0.02913 -0.00011 -0.02736 0.00277 -0.01551 84 3PY 0.01175 0.01175 -0.01501 -0.00277 -0.00216 85 3PZ -0.00011 -0.02913 -0.02736 0.00277 -0.00466 86 12 H 1S -0.15957 0.04119 0.15957 -0.15839 0.01161 87 2S -0.09052 0.40617 0.09052 -0.48368 0.14101 88 3PX -0.02913 0.02736 0.00011 0.00277 -0.02206 89 3PY 0.00011 -0.02736 -0.02913 -0.00277 -0.02850 90 3PZ -0.01175 -0.01501 0.01175 0.00277 -0.00069 91 13 C 1S 0.01575 -0.01575 -0.01575 -0.00326 0.00000 92 2S 0.08235 -0.08235 -0.08235 0.04333 0.00000 93 2PX 0.33820 0.19936 0.19936 -0.18327 -0.08788 94 2PY 0.19936 -0.19936 0.33820 0.18327 -0.12915 95 2PZ 0.19936 0.33820 -0.19936 0.18327 0.04127 96 3S -0.59138 0.59138 0.59138 -0.46611 0.00000 97 3PX -0.88768 -0.56340 -0.56340 0.90595 0.35110 98 3PY -0.56340 0.56340 -0.88768 -0.90595 0.51600 99 3PZ -0.56340 -0.88768 0.56340 -0.90595 -0.16490 100 4XX -0.04019 -0.03823 -0.03823 -0.00104 0.06462 101 4YY 0.03823 -0.03823 0.04019 -0.00104 -0.09498 102 4ZZ 0.03823 0.04019 -0.03823 -0.00104 0.03035 103 4XY 0.01173 -0.02835 -0.01173 -0.01098 0.00722 104 4XZ 0.01173 -0.01173 -0.02835 -0.01098 -0.02260 105 4YZ -0.02835 0.01173 0.01173 0.01098 -0.01538 106 14 H 1S 0.15957 0.04119 -0.15957 -0.15839 0.01161 107 2S 0.09052 0.40617 -0.09052 -0.48368 0.14101 108 3PX -0.02913 -0.02736 0.00011 -0.00277 0.02206 109 3PY 0.00011 0.02736 -0.02913 0.00277 0.02850 110 3PZ 0.01175 -0.01501 -0.01175 0.00277 -0.00069 111 15 H 1S -0.04119 -0.15957 -0.15957 -0.15839 0.02471 112 2S -0.40617 -0.09052 -0.09052 -0.48368 0.30024 113 3PX -0.01501 0.01175 0.01175 -0.00277 0.00147 114 3PY -0.02736 -0.00011 -0.02913 0.00277 0.02672 115 3PZ -0.02736 -0.02913 -0.00011 0.00277 -0.01299 116 16 H 1S 0.15957 -0.15957 0.04119 -0.15839 -0.03631 117 2S 0.09052 -0.09052 0.40617 -0.48368 -0.44125 118 3PX -0.02913 0.00011 -0.02736 -0.00277 0.01551 119 3PY 0.01175 -0.01175 -0.01501 0.00277 0.00216 120 3PZ 0.00011 -0.02913 0.02736 0.00277 -0.00466 121 17 P 1S 0.00000 0.00000 0.00000 -0.04926 0.00000 122 2S 0.00000 0.00000 0.00000 -0.07945 0.00000 123 2PX -0.00726 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 -0.00726 0.00000 0.00000 125 2PZ 0.00000 -0.00726 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 -1.72098 0.00000 127 3PX 0.00602 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00602 0.00000 0.00000 129 3PZ 0.00000 0.00602 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 6.73194 0.00000 131 4PX 1.85952 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 1.85952 0.00000 0.00000 133 4PZ 0.00000 1.85952 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.05530 -0.61798 135 5YY 0.00000 0.00000 0.00000 0.05530 0.90822 136 5ZZ 0.00000 0.00000 0.00000 0.05530 -0.29025 137 5XY 0.00000 -0.21495 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 -0.21495 0.00000 0.00000 139 5YZ -0.21495 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 0.56962 0.57691 0.57691 0.57691 0.68541 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00131 2 2S 0.00000 0.00000 0.00000 0.00000 -0.12663 3 2PX -0.09840 0.00000 -0.22542 -0.22542 -0.26597 4 2PY -0.02691 -0.22542 0.22542 0.00000 0.06815 5 2PZ 0.12531 0.22542 0.00000 0.22542 0.06815 6 3S 0.00000 0.00000 0.00000 0.00000 0.19183 7 3PX 0.39312 0.00000 0.64639 0.64639 0.36018 8 3PY 0.10750 0.64639 -0.64639 0.00000 0.07716 9 3PZ -0.50062 -0.64639 0.00000 -0.64639 0.07716 10 4XX 0.07236 0.00000 0.02750 0.02750 -0.04259 11 4YY 0.01979 0.02750 -0.02750 0.00000 0.01655 12 4ZZ -0.09215 -0.02750 0.00000 -0.02750 0.01655 13 4XY 0.02193 -0.05546 0.00000 -0.05546 0.04301 14 4XZ -0.00471 0.05546 -0.05546 0.00000 0.04301 15 4YZ -0.01722 0.00000 0.05546 0.05546 -0.11400 16 2 H 1S 0.00757 0.27028 -0.27028 0.00000 0.20647 17 2S 0.09193 0.14257 -0.14257 0.00000 -0.56468 18 3PX 0.02396 0.00924 0.02591 0.03064 -0.01637 19 3PY 0.00045 0.00988 -0.00988 0.00000 -0.02298 20 3PZ -0.02816 -0.02591 -0.00924 -0.03064 0.03539 21 3 H 1S -0.03523 -0.27028 0.00000 -0.27028 0.20647 22 2S -0.42810 -0.14257 0.00000 -0.14257 -0.56468 23 3PX 0.01811 -0.00924 0.03064 0.02591 -0.01637 24 3PY 0.00146 0.02591 -0.03064 -0.00924 0.03539 25 3PZ -0.00209 -0.00988 0.00000 -0.00988 -0.02298 26 4 H 1S 0.02767 0.00000 0.27028 0.27028 -0.43233 27 2S 0.33617 0.00000 0.14257 0.14257 0.51952 28 3PX 0.00164 0.00000 0.00988 0.00988 0.02406 29 3PY 0.01005 0.03064 -0.02591 0.00924 -0.01853 30 3PZ -0.02541 -0.03064 0.00924 -0.02591 -0.01853 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00131 32 2S 0.00000 0.00000 0.00000 0.00000 0.12663 33 2PX 0.09840 0.00000 0.22542 -0.22542 -0.26597 34 2PY 0.02691 -0.22542 -0.22542 0.00000 0.06815 35 2PZ 0.12531 -0.22542 0.00000 -0.22542 -0.06815 36 3S 0.00000 0.00000 0.00000 0.00000 -0.19183 37 3PX -0.39312 0.00000 -0.64639 0.64639 0.36018 38 3PY -0.10750 0.64639 0.64639 0.00000 0.07716 39 3PZ -0.50062 0.64639 0.00000 0.64639 -0.07716 40 4XX 0.07236 0.00000 0.02750 -0.02750 0.04259 41 4YY 0.01979 -0.02750 -0.02750 0.00000 -0.01655 42 4ZZ -0.09215 0.02750 0.00000 0.02750 -0.01655 43 4XY 0.02193 0.05546 0.00000 0.05546 -0.04301 44 4XZ 0.00471 0.05546 0.05546 0.00000 0.04301 45 4YZ 0.01722 0.00000 -0.05546 0.05546 -0.11400 46 6 H 1S 0.00757 -0.27028 -0.27028 0.00000 -0.20647 47 2S 0.09193 -0.14257 -0.14257 0.00000 0.56468 48 3PX -0.02396 0.00924 -0.02591 0.03064 -0.01637 49 3PY -0.00045 0.00988 0.00988 0.00000 -0.02298 50 3PZ -0.02816 0.02591 -0.00924 0.03064 -0.03539 51 7 H 1S -0.03523 0.27028 0.00000 0.27028 -0.20647 52 2S -0.42810 0.14257 0.00000 0.14257 0.56468 53 3PX -0.01811 -0.00924 -0.03064 0.02591 -0.01637 54 3PY -0.00146 0.02591 0.03064 -0.00924 0.03539 55 3PZ -0.00209 0.00988 0.00000 0.00988 0.02298 56 8 H 1S 0.02767 0.00000 0.27028 -0.27028 0.43233 57 2S 0.33617 0.00000 0.14257 -0.14257 -0.51952 58 3PX -0.00164 0.00000 -0.00988 0.00988 0.02406 59 3PY -0.01005 0.03064 0.02591 0.00924 -0.01853 60 3PZ -0.02541 0.03064 0.00924 0.02591 0.01853 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00131 62 2S 0.00000 0.00000 0.00000 0.00000 0.12663 63 2PX 0.09840 0.00000 -0.22542 0.22542 -0.26597 64 2PY -0.02691 0.22542 -0.22542 0.00000 -0.06815 65 2PZ -0.12531 0.22542 0.00000 -0.22542 0.06815 66 3S 0.00000 0.00000 0.00000 0.00000 -0.19183 67 3PX -0.39312 0.00000 0.64639 -0.64639 0.36018 68 3PY 0.10750 -0.64639 0.64639 0.00000 -0.07716 69 3PZ 0.50062 -0.64639 0.00000 0.64639 0.07716 70 4XX 0.07236 0.00000 -0.02750 0.02750 0.04259 71 4YY 0.01979 -0.02750 0.02750 0.00000 -0.01655 72 4ZZ -0.09215 0.02750 0.00000 -0.02750 -0.01655 73 4XY -0.02193 -0.05546 0.00000 0.05546 0.04301 74 4XZ -0.00471 -0.05546 0.05546 0.00000 -0.04301 75 4YZ 0.01722 0.00000 0.05546 -0.05546 -0.11400 76 10 H 1S 0.02767 0.00000 -0.27028 0.27028 0.43233 77 2S 0.33617 0.00000 -0.14257 0.14257 -0.51952 78 3PX -0.00164 0.00000 0.00988 -0.00988 0.02406 79 3PY 0.01005 -0.03064 0.02591 0.00924 0.01853 80 3PZ 0.02541 -0.03064 0.00924 0.02591 -0.01853 81 11 H 1S 0.00757 -0.27028 0.27028 0.00000 -0.20647 82 2S 0.09193 -0.14257 0.14257 0.00000 0.56468 83 3PX -0.02396 0.00924 0.02591 -0.03064 -0.01637 84 3PY 0.00045 -0.00988 0.00988 0.00000 0.02298 85 3PZ 0.02816 -0.02591 -0.00924 0.03064 0.03539 86 12 H 1S -0.03523 0.27028 0.00000 -0.27028 -0.20647 87 2S -0.42810 0.14257 0.00000 -0.14257 0.56468 88 3PX -0.01811 -0.00924 0.03064 -0.02591 -0.01637 89 3PY 0.00146 -0.02591 0.03064 -0.00924 -0.03539 90 3PZ 0.00209 -0.00988 0.00000 0.00988 -0.02298 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00131 92 2S 0.00000 0.00000 0.00000 0.00000 -0.12663 93 2PX -0.09840 0.00000 0.22542 0.22542 -0.26597 94 2PY 0.02691 0.22542 0.22542 0.00000 -0.06815 95 2PZ -0.12531 -0.22542 0.00000 0.22542 -0.06815 96 3S 0.00000 0.00000 0.00000 0.00000 0.19183 97 3PX 0.39312 0.00000 -0.64639 -0.64639 0.36018 98 3PY -0.10750 -0.64639 -0.64639 0.00000 -0.07716 99 3PZ 0.50062 0.64639 0.00000 -0.64639 -0.07716 100 4XX 0.07236 0.00000 -0.02750 -0.02750 -0.04259 101 4YY 0.01979 0.02750 0.02750 0.00000 0.01655 102 4ZZ -0.09215 -0.02750 0.00000 0.02750 0.01655 103 4XY -0.02193 0.05546 0.00000 -0.05546 -0.04301 104 4XZ 0.00471 -0.05546 -0.05546 0.00000 -0.04301 105 4YZ -0.01722 0.00000 -0.05546 -0.05546 -0.11400 106 14 H 1S -0.03523 -0.27028 0.00000 0.27028 0.20647 107 2S -0.42810 -0.14257 0.00000 0.14257 -0.56468 108 3PX 0.01811 -0.00924 -0.03064 -0.02591 -0.01637 109 3PY -0.00146 -0.02591 -0.03064 -0.00924 -0.03539 110 3PZ 0.00209 0.00988 0.00000 -0.00988 0.02298 111 15 H 1S 0.02767 0.00000 -0.27028 -0.27028 -0.43233 112 2S 0.33617 0.00000 -0.14257 -0.14257 0.51952 113 3PX 0.00164 0.00000 -0.00988 -0.00988 0.02406 114 3PY -0.01005 -0.03064 -0.02591 0.00924 0.01853 115 3PZ 0.02541 0.03064 0.00924 -0.02591 0.01853 116 16 H 1S 0.00757 0.27028 0.27028 0.00000 0.20647 117 2S 0.09193 0.14257 0.14257 0.00000 -0.56468 118 3PX 0.02396 0.00924 -0.02591 -0.03064 -0.01637 119 3PY -0.00045 -0.00988 -0.00988 0.00000 0.02298 120 3PZ 0.02816 0.02591 -0.00924 -0.03064 -0.03539 121 17 P 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 0.04303 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 -0.29297 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 1.15195 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX -0.69194 0.00000 0.00000 0.00000 0.00000 135 5YY -0.18922 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.88115 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 -0.09117 61 62 63 64 65 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.68541 0.68541 0.69738 0.69738 0.69738 1 1 C 1S -0.00131 -0.00131 0.00000 0.00000 0.00000 2 2S -0.12663 -0.12663 0.00000 0.00000 0.00000 3 2PX 0.06815 0.06815 0.00000 0.32117 0.32117 4 2PY -0.26597 0.06815 -0.32117 0.00000 -0.32117 5 2PZ 0.06815 -0.26597 0.32117 -0.32117 0.00000 6 3S 0.19183 0.19183 0.00000 0.00000 0.00000 7 3PX 0.07716 0.07716 0.00000 -0.70581 -0.70581 8 3PY 0.36018 0.07716 0.70581 0.00000 0.70581 9 3PZ 0.07716 0.36018 -0.70581 0.70581 0.00000 10 4XX 0.01655 0.01655 0.00000 -0.02145 -0.02145 11 4YY -0.04259 0.01655 0.02145 0.00000 0.02145 12 4ZZ 0.01655 -0.04259 -0.02145 0.02145 0.00000 13 4XY 0.04301 -0.11400 0.08549 -0.08549 0.00000 14 4XZ -0.11400 0.04301 -0.08549 0.00000 -0.08549 15 4YZ 0.04301 0.04301 0.00000 0.08549 0.08549 16 2 H 1S -0.43233 0.20647 -0.29305 0.00000 -0.29305 17 2S 0.51952 -0.56468 0.89716 0.00000 0.89716 18 3PX -0.01853 0.03539 -0.03442 0.00511 -0.02486 19 3PY 0.02406 -0.02298 0.02031 0.00000 0.02031 20 3PZ -0.01853 -0.01637 -0.02486 -0.00511 -0.03442 21 3 H 1S 0.20647 -0.43233 0.29305 -0.29305 0.00000 22 2S -0.56468 0.51952 -0.89716 0.89716 0.00000 23 3PX 0.03539 -0.01853 0.03442 -0.02486 0.00511 24 3PY -0.01637 -0.01853 0.02486 -0.03442 -0.00511 25 3PZ -0.02298 0.02406 -0.02031 0.02031 0.00000 26 4 H 1S 0.20647 0.20647 0.00000 0.29305 0.29305 27 2S -0.56468 -0.56468 0.00000 -0.89716 -0.89716 28 3PX -0.02298 -0.02298 0.00000 -0.02031 -0.02031 29 3PY -0.01637 0.03539 -0.00511 0.03442 0.02486 30 3PZ 0.03539 -0.01637 0.00511 0.02486 0.03442 31 5 C 1S 0.00131 -0.00131 0.00000 0.00000 0.00000 32 2S 0.12663 -0.12663 0.00000 0.00000 0.00000 33 2PX 0.06815 -0.06815 0.00000 0.32117 -0.32117 34 2PY -0.26597 -0.06815 -0.32117 0.00000 0.32117 35 2PZ -0.06815 -0.26597 -0.32117 0.32117 0.00000 36 3S -0.19183 0.19183 0.00000 0.00000 0.00000 37 3PX 0.07716 -0.07716 0.00000 -0.70581 0.70581 38 3PY 0.36018 -0.07716 0.70581 0.00000 -0.70581 39 3PZ -0.07716 0.36018 0.70581 -0.70581 0.00000 40 4XX -0.01655 0.01655 0.00000 0.02145 -0.02145 41 4YY 0.04259 0.01655 -0.02145 0.00000 0.02145 42 4ZZ -0.01655 -0.04259 0.02145 -0.02145 0.00000 43 4XY -0.04301 -0.11400 -0.08549 0.08549 0.00000 44 4XZ -0.11400 -0.04301 -0.08549 0.00000 0.08549 45 4YZ 0.04301 -0.04301 0.00000 0.08549 -0.08549 46 6 H 1S 0.43233 0.20647 0.29305 0.00000 -0.29305 47 2S -0.51952 -0.56468 -0.89716 0.00000 0.89716 48 3PX -0.01853 -0.03539 -0.03442 0.00511 0.02486 49 3PY 0.02406 0.02298 0.02031 0.00000 -0.02031 50 3PZ 0.01853 -0.01637 0.02486 0.00511 -0.03442 51 7 H 1S -0.20647 -0.43233 -0.29305 0.29305 0.00000 52 2S 0.56468 0.51952 0.89716 -0.89716 0.00000 53 3PX 0.03539 0.01853 0.03442 -0.02486 -0.00511 54 3PY -0.01637 0.01853 0.02486 -0.03442 0.00511 55 3PZ 0.02298 0.02406 0.02031 -0.02031 0.00000 56 8 H 1S -0.20647 0.20647 0.00000 -0.29305 0.29305 57 2S 0.56468 -0.56468 0.00000 0.89716 -0.89716 58 3PX -0.02298 0.02298 0.00000 -0.02031 0.02031 59 3PY -0.01637 -0.03539 -0.00511 0.03442 -0.02486 60 3PZ -0.03539 -0.01637 -0.00511 -0.02486 0.03442 61 9 C 1S -0.00131 0.00131 0.00000 0.00000 0.00000 62 2S -0.12663 0.12663 0.00000 0.00000 0.00000 63 2PX -0.06815 0.06815 0.00000 -0.32117 0.32117 64 2PY -0.26597 -0.06815 0.32117 0.00000 0.32117 65 2PZ -0.06815 -0.26597 0.32117 0.32117 0.00000 66 3S 0.19183 -0.19183 0.00000 0.00000 0.00000 67 3PX -0.07716 0.07716 0.00000 0.70581 -0.70581 68 3PY 0.36018 -0.07716 -0.70581 0.00000 -0.70581 69 3PZ -0.07716 0.36018 -0.70581 -0.70581 0.00000 70 4XX 0.01655 -0.01655 0.00000 -0.02145 0.02145 71 4YY -0.04259 -0.01655 -0.02145 0.00000 -0.02145 72 4ZZ 0.01655 0.04259 0.02145 0.02145 0.00000 73 4XY -0.04301 -0.11400 0.08549 0.08549 0.00000 74 4XZ -0.11400 -0.04301 0.08549 0.00000 0.08549 75 4YZ -0.04301 0.04301 0.00000 -0.08549 0.08549 76 10 H 1S 0.20647 -0.20647 0.00000 0.29305 -0.29305 77 2S -0.56468 0.56468 0.00000 -0.89716 0.89716 78 3PX 0.02298 -0.02298 0.00000 0.02031 -0.02031 79 3PY -0.01637 -0.03539 0.00511 0.03442 -0.02486 80 3PZ -0.03539 -0.01637 0.00511 -0.02486 0.03442 81 11 H 1S -0.43233 -0.20647 0.29305 0.00000 0.29305 82 2S 0.51952 0.56468 -0.89716 0.00000 -0.89716 83 3PX 0.01853 0.03539 -0.03442 -0.00511 -0.02486 84 3PY 0.02406 0.02298 -0.02031 0.00000 -0.02031 85 3PZ 0.01853 -0.01637 -0.02486 0.00511 -0.03442 86 12 H 1S 0.20647 0.43233 -0.29305 -0.29305 0.00000 87 2S -0.56468 -0.51952 0.89716 0.89716 0.00000 88 3PX -0.03539 -0.01853 0.03442 0.02486 0.00511 89 3PY -0.01637 0.01853 -0.02486 -0.03442 0.00511 90 3PZ 0.02298 0.02406 -0.02031 -0.02031 0.00000 91 13 C 1S 0.00131 0.00131 0.00000 0.00000 0.00000 92 2S 0.12663 0.12663 0.00000 0.00000 0.00000 93 2PX -0.06815 -0.06815 0.00000 -0.32117 -0.32117 94 2PY -0.26597 0.06815 0.32117 0.00000 -0.32117 95 2PZ 0.06815 -0.26597 -0.32117 -0.32117 0.00000 96 3S -0.19183 -0.19183 0.00000 0.00000 0.00000 97 3PX -0.07716 -0.07716 0.00000 0.70581 0.70581 98 3PY 0.36018 0.07716 -0.70581 0.00000 0.70581 99 3PZ 0.07716 0.36018 0.70581 0.70581 0.00000 100 4XX -0.01655 -0.01655 0.00000 0.02145 0.02145 101 4YY 0.04259 -0.01655 0.02145 0.00000 -0.02145 102 4ZZ -0.01655 0.04259 -0.02145 -0.02145 0.00000 103 4XY 0.04301 -0.11400 -0.08549 -0.08549 0.00000 104 4XZ -0.11400 0.04301 0.08549 0.00000 -0.08549 105 4YZ -0.04301 -0.04301 0.00000 -0.08549 -0.08549 106 14 H 1S -0.20647 0.43233 0.29305 0.29305 0.00000 107 2S 0.56468 -0.51952 -0.89716 -0.89716 0.00000 108 3PX -0.03539 0.01853 0.03442 0.02486 -0.00511 109 3PY -0.01637 -0.01853 -0.02486 -0.03442 -0.00511 110 3PZ -0.02298 0.02406 0.02031 0.02031 0.00000 111 15 H 1S -0.20647 -0.20647 0.00000 -0.29305 -0.29305 112 2S 0.56468 0.56468 0.00000 0.89716 0.89716 113 3PX 0.02298 0.02298 0.00000 0.02031 0.02031 114 3PY -0.01637 0.03539 0.00511 0.03442 0.02486 115 3PZ 0.03539 -0.01637 -0.00511 0.02486 0.03442 116 16 H 1S 0.43233 -0.20647 -0.29305 0.00000 0.29305 117 2S -0.51952 0.56468 0.89716 0.00000 -0.89716 118 3PX 0.01853 -0.03539 -0.03442 -0.00511 0.02486 119 3PY 0.02406 -0.02298 -0.02031 0.00000 0.02031 120 3PZ -0.01853 -0.01637 0.02486 -0.00511 -0.03442 121 17 P 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 0.04303 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.04303 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 -0.29297 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.29297 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 1.15195 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 1.15195 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 -0.09117 0.00000 0.00000 0.00000 138 5XZ -0.09117 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.71088 0.71619 0.71619 0.71619 0.74117 1 1 C 1S 0.02754 -0.01516 -0.01516 -0.01516 0.00000 2 2S -0.64691 -0.18190 -0.18190 -0.18190 0.00000 3 2PX -0.11994 -0.22700 -0.22700 -0.32333 0.14377 4 2PY -0.11994 -0.22700 -0.32333 -0.22700 -0.27946 5 2PZ -0.11994 -0.32333 -0.22700 -0.22700 0.13569 6 3S 1.15004 0.97610 0.97610 0.97610 0.00000 7 3PX 0.34932 0.11940 0.11940 0.49543 -0.23368 8 3PY 0.34932 0.11940 0.49543 0.11940 0.45423 9 3PZ 0.34932 0.49543 0.11940 0.11940 -0.22055 10 4XX -0.00898 0.00602 0.00602 -0.01794 0.01865 11 4YY -0.00898 0.00602 -0.01794 0.00602 -0.03626 12 4ZZ -0.00898 -0.01794 0.00602 0.00602 0.01761 13 4XY -0.04025 -0.01564 -0.04476 -0.04476 0.04778 14 4XZ -0.04025 -0.04476 -0.01564 -0.04476 -0.09841 15 4YZ -0.04025 -0.04476 -0.04476 -0.01564 0.05063 16 2 H 1S 0.24595 0.06443 0.22791 0.06443 -0.42739 17 2S -0.61978 -0.31181 -0.37261 -0.31181 0.86833 18 3PX 0.01864 0.00531 0.00055 0.01640 -0.02229 19 3PY -0.03559 -0.01700 -0.02224 -0.01700 0.02702 20 3PZ 0.01864 0.01640 0.00055 0.00531 -0.02325 21 3 H 1S 0.24595 0.22791 0.06443 0.06443 0.20752 22 2S -0.61978 -0.37261 -0.31181 -0.31181 -0.42162 23 3PX 0.01864 0.00055 0.00531 0.01640 0.03617 24 3PY 0.01864 0.00055 0.01640 0.00531 -0.01405 25 3PZ -0.03559 -0.02224 -0.01700 -0.01700 -0.01312 26 4 H 1S 0.24595 0.06443 0.06443 0.22791 0.21987 27 2S -0.61978 -0.31181 -0.31181 -0.37261 -0.44671 28 3PX -0.03559 -0.01700 -0.01700 -0.02224 -0.01390 29 3PY 0.01864 0.00531 0.01640 0.00055 -0.01292 30 3PZ 0.01864 0.01640 0.00531 0.00055 0.03635 31 5 C 1S 0.02754 -0.01516 0.01516 0.01516 0.00000 32 2S -0.64691 -0.18190 0.18190 0.18190 0.00000 33 2PX 0.11994 0.22700 -0.22700 -0.32333 -0.14377 34 2PY 0.11994 0.22700 -0.32333 -0.22700 0.27946 35 2PZ -0.11994 -0.32333 0.22700 0.22700 0.13569 36 3S 1.15004 0.97610 -0.97610 -0.97610 0.00000 37 3PX -0.34932 -0.11940 0.11940 0.49543 0.23368 38 3PY -0.34932 -0.11940 0.49543 0.11940 -0.45423 39 3PZ 0.34932 0.49543 -0.11940 -0.11940 -0.22055 40 4XX -0.00898 0.00602 -0.00602 0.01794 0.01865 41 4YY -0.00898 0.00602 0.01794 -0.00602 -0.03626 42 4ZZ -0.00898 -0.01794 -0.00602 -0.00602 0.01761 43 4XY -0.04025 -0.01564 0.04476 0.04476 0.04778 44 4XZ 0.04025 0.04476 -0.01564 -0.04476 0.09841 45 4YZ 0.04025 0.04476 -0.04476 -0.01564 -0.05063 46 6 H 1S 0.24595 0.06443 -0.22791 -0.06443 -0.42739 47 2S -0.61978 -0.31181 0.37261 0.31181 0.86833 48 3PX -0.01864 -0.00531 0.00055 0.01640 0.02229 49 3PY 0.03559 0.01700 -0.02224 -0.01700 -0.02702 50 3PZ 0.01864 0.01640 -0.00055 -0.00531 -0.02325 51 7 H 1S 0.24595 0.22791 -0.06443 -0.06443 0.20752 52 2S -0.61978 -0.37261 0.31181 0.31181 -0.42162 53 3PX -0.01864 -0.00055 0.00531 0.01640 -0.03617 54 3PY -0.01864 -0.00055 0.01640 0.00531 0.01405 55 3PZ -0.03559 -0.02224 0.01700 0.01700 -0.01312 56 8 H 1S 0.24595 0.06443 -0.06443 -0.22791 0.21987 57 2S -0.61978 -0.31181 0.31181 0.37261 -0.44671 58 3PX 0.03559 0.01700 -0.01700 -0.02224 0.01390 59 3PY -0.01864 -0.00531 0.01640 0.00055 0.01292 60 3PZ 0.01864 0.01640 -0.00531 -0.00055 0.03635 61 9 C 1S 0.02754 0.01516 -0.01516 0.01516 0.00000 62 2S -0.64691 0.18190 -0.18190 0.18190 0.00000 63 2PX 0.11994 -0.22700 0.22700 -0.32333 -0.14377 64 2PY -0.11994 0.22700 -0.32333 0.22700 -0.27946 65 2PZ 0.11994 -0.32333 0.22700 -0.22700 -0.13569 66 3S 1.15004 -0.97610 0.97610 -0.97610 0.00000 67 3PX -0.34932 0.11940 -0.11940 0.49543 0.23368 68 3PY 0.34932 -0.11940 0.49543 -0.11940 0.45423 69 3PZ -0.34932 0.49543 -0.11940 0.11940 0.22055 70 4XX -0.00898 -0.00602 0.00602 0.01794 0.01865 71 4YY -0.00898 -0.00602 -0.01794 -0.00602 -0.03626 72 4ZZ -0.00898 0.01794 0.00602 -0.00602 0.01761 73 4XY 0.04025 -0.01564 0.04476 -0.04476 -0.04778 74 4XZ -0.04025 0.04476 -0.01564 0.04476 -0.09841 75 4YZ 0.04025 -0.04476 0.04476 -0.01564 -0.05063 76 10 H 1S 0.24595 -0.06443 0.06443 -0.22791 0.21987 77 2S -0.61978 0.31181 -0.31181 0.37261 -0.44671 78 3PX 0.03559 -0.01700 0.01700 -0.02224 0.01390 79 3PY 0.01864 -0.00531 0.01640 -0.00055 -0.01292 80 3PZ -0.01864 0.01640 -0.00531 0.00055 -0.03635 81 11 H 1S 0.24595 -0.06443 0.22791 -0.06443 -0.42739 82 2S -0.61978 0.31181 -0.37261 0.31181 0.86833 83 3PX -0.01864 0.00531 -0.00055 0.01640 0.02229 84 3PY -0.03559 0.01700 -0.02224 0.01700 0.02702 85 3PZ -0.01864 0.01640 -0.00055 0.00531 0.02325 86 12 H 1S 0.24595 -0.22791 0.06443 -0.06443 0.20752 87 2S -0.61978 0.37261 -0.31181 0.31181 -0.42162 88 3PX -0.01864 0.00055 -0.00531 0.01640 -0.03617 89 3PY 0.01864 -0.00055 0.01640 -0.00531 -0.01405 90 3PZ 0.03559 -0.02224 0.01700 -0.01700 0.01312 91 13 C 1S 0.02754 0.01516 0.01516 -0.01516 0.00000 92 2S -0.64691 0.18190 0.18190 -0.18190 0.00000 93 2PX -0.11994 0.22700 0.22700 -0.32333 0.14377 94 2PY 0.11994 -0.22700 -0.32333 0.22700 0.27946 95 2PZ 0.11994 -0.32333 -0.22700 0.22700 -0.13569 96 3S 1.15004 -0.97610 -0.97610 0.97610 0.00000 97 3PX 0.34932 -0.11940 -0.11940 0.49543 -0.23368 98 3PY -0.34932 0.11940 0.49543 -0.11940 -0.45423 99 3PZ -0.34932 0.49543 0.11940 -0.11940 0.22055 100 4XX -0.00898 -0.00602 -0.00602 -0.01794 0.01865 101 4YY -0.00898 -0.00602 0.01794 0.00602 -0.03626 102 4ZZ -0.00898 0.01794 -0.00602 0.00602 0.01761 103 4XY 0.04025 -0.01564 -0.04476 0.04476 -0.04778 104 4XZ 0.04025 -0.04476 -0.01564 0.04476 0.09841 105 4YZ -0.04025 0.04476 0.04476 -0.01564 0.05063 106 14 H 1S 0.24595 -0.22791 -0.06443 0.06443 0.20752 107 2S -0.61978 0.37261 0.31181 -0.31181 -0.42162 108 3PX 0.01864 -0.00055 -0.00531 0.01640 0.03617 109 3PY -0.01864 0.00055 0.01640 -0.00531 0.01405 110 3PZ 0.03559 -0.02224 -0.01700 0.01700 0.01312 111 15 H 1S 0.24595 -0.06443 -0.06443 0.22791 0.21987 112 2S -0.61978 0.31181 0.31181 -0.37261 -0.44671 113 3PX -0.03559 0.01700 0.01700 -0.02224 -0.01390 114 3PY -0.01864 0.00531 0.01640 -0.00055 0.01292 115 3PZ -0.01864 0.01640 0.00531 -0.00055 -0.03635 116 16 H 1S 0.24595 -0.06443 -0.22791 0.06443 -0.42739 117 2S -0.61978 0.31181 0.37261 -0.31181 0.86833 118 3PX 0.01864 -0.00531 -0.00055 0.01640 -0.02229 119 3PY 0.03559 -0.01700 -0.02224 0.01700 -0.02702 120 3PZ -0.01864 0.01640 0.00055 -0.00531 0.02325 121 17 P 1S -0.00985 0.00000 0.00000 0.00000 0.00000 122 2S -0.07691 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.02712 0.00000 124 2PY 0.00000 0.00000 0.02712 0.00000 0.00000 125 2PZ 0.00000 0.02712 0.00000 0.00000 0.00000 126 3S -0.51064 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.03160 0.00000 128 3PY 0.00000 0.00000 0.03160 0.00000 0.00000 129 3PZ 0.00000 0.03160 0.00000 0.00000 0.00000 130 4S 1.86165 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.79869 0.00000 132 4PY 0.00000 0.00000 -0.79869 0.00000 0.00000 133 4PZ 0.00000 -0.79869 0.00000 0.00000 0.00000 134 5XX -0.03923 0.00000 0.00000 0.00000 -0.05843 135 5YY -0.03923 0.00000 0.00000 0.00000 0.11358 136 5ZZ -0.03923 0.00000 0.00000 0.00000 -0.05515 137 5XY 0.00000 -0.63900 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 -0.63900 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.63900 0.00000 71 72 73 74 75 (E)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.74117 0.81632 0.81632 0.81632 1.09594 1 1 C 1S 0.00000 0.03568 0.03568 0.03568 -0.06793 2 2S 0.00000 -0.63940 -0.63940 -0.63940 -0.91194 3 2PX 0.23969 0.02725 -0.00221 -0.00221 0.01123 4 2PY 0.00466 -0.00221 0.02725 -0.00221 0.01123 5 2PZ -0.24435 -0.00221 -0.00221 0.02725 0.16708 6 3S 0.00000 1.08248 1.08248 1.08248 2.38146 7 3PX -0.38958 0.10630 0.25076 0.25076 -0.06901 8 3PY -0.00758 0.25076 0.10630 0.25076 -0.06901 9 3PZ 0.39716 0.25076 0.25076 0.10630 -0.37814 10 4XX 0.03110 0.02392 -0.01394 -0.01394 -0.07561 11 4YY 0.00060 -0.01394 0.02392 -0.01394 -0.07561 12 4ZZ -0.03170 -0.01394 -0.01394 0.02392 0.00056 13 4XY -0.08604 -0.01022 -0.01022 0.00298 -0.01573 14 4XZ 0.00164 -0.01022 0.00298 -0.01022 -0.02768 15 4YZ 0.08440 0.00298 -0.01022 -0.01022 -0.02768 16 2 H 1S 0.00713 0.23185 0.24430 0.23185 -0.27174 17 2S -0.01449 -0.55633 -0.56461 -0.55633 -0.08282 18 3PX 0.02910 0.02052 0.02697 0.01467 0.00186 19 3PY -0.00045 -0.02596 -0.01738 -0.02596 0.01813 20 3PZ -0.02834 0.01467 0.02697 0.02052 -0.00354 21 3 H 1S -0.37369 0.23185 0.23185 0.24430 -0.20865 22 2S 0.75924 -0.55633 -0.55633 -0.56461 -0.58035 23 3PX -0.00597 0.02052 0.01467 0.02697 -0.03171 24 3PY -0.03386 0.01467 0.02052 0.02697 -0.03171 25 3PZ 0.02363 -0.02596 -0.02596 -0.01738 -0.06298 26 4 H 1S 0.36656 0.24430 0.23185 0.23185 -0.27174 27 2S -0.74475 -0.56461 -0.55633 -0.55633 -0.08282 28 3PX -0.02318 -0.01738 -0.02596 -0.02596 0.01813 29 3PY 0.03431 0.02697 0.02052 0.01467 0.00186 30 3PZ 0.00476 0.02697 0.01467 0.02052 -0.00354 31 5 C 1S 0.00000 -0.03568 -0.03568 0.03568 -0.06793 32 2S 0.00000 0.63940 0.63940 -0.63940 -0.91194 33 2PX -0.23969 0.02725 -0.00221 0.00221 -0.01123 34 2PY -0.00466 -0.00221 0.02725 0.00221 -0.01123 35 2PZ -0.24435 0.00221 0.00221 0.02725 0.16708 36 3S 0.00000 -1.08248 -1.08248 1.08248 2.38146 37 3PX 0.38958 0.10630 0.25076 -0.25076 0.06901 38 3PY 0.00758 0.25076 0.10630 -0.25076 0.06901 39 3PZ 0.39716 -0.25076 -0.25076 0.10630 -0.37814 40 4XX 0.03110 -0.02392 0.01394 -0.01394 -0.07561 41 4YY 0.00060 0.01394 -0.02392 -0.01394 -0.07561 42 4ZZ -0.03170 0.01394 0.01394 0.02392 0.00056 43 4XY -0.08604 0.01022 0.01022 0.00298 -0.01573 44 4XZ -0.00164 -0.01022 0.00298 0.01022 0.02768 45 4YZ -0.08440 0.00298 -0.01022 0.01022 0.02768 46 6 H 1S 0.00713 -0.23185 -0.24430 0.23185 -0.27174 47 2S -0.01449 0.55633 0.56461 -0.55633 -0.08282 48 3PX -0.02910 0.02052 0.02697 -0.01467 -0.00186 49 3PY 0.00045 -0.02596 -0.01738 0.02596 -0.01813 50 3PZ -0.02834 -0.01467 -0.02697 0.02052 -0.00354 51 7 H 1S -0.37369 -0.23185 -0.23185 0.24430 -0.20865 52 2S 0.75924 0.55633 0.55633 -0.56461 -0.58035 53 3PX 0.00597 0.02052 0.01467 -0.02697 0.03171 54 3PY 0.03386 0.01467 0.02052 -0.02697 0.03171 55 3PZ 0.02363 0.02596 0.02596 -0.01738 -0.06298 56 8 H 1S 0.36656 -0.24430 -0.23185 0.23185 -0.27174 57 2S -0.74475 0.56461 0.55633 -0.55633 -0.08282 58 3PX 0.02318 -0.01738 -0.02596 0.02596 -0.01813 59 3PY -0.03431 0.02697 0.02052 -0.01467 -0.00186 60 3PZ 0.00476 -0.02697 -0.01467 0.02052 -0.00354 61 9 C 1S 0.00000 -0.03568 0.03568 -0.03568 0.06793 62 2S 0.00000 0.63940 -0.63940 0.63940 0.91194 63 2PX -0.23969 0.02725 0.00221 -0.00221 0.01123 64 2PY 0.00466 0.00221 0.02725 0.00221 -0.01123 65 2PZ 0.24435 -0.00221 0.00221 0.02725 0.16708 66 3S 0.00000 -1.08248 1.08248 -1.08248 -2.38146 67 3PX 0.38958 0.10630 -0.25076 0.25076 -0.06901 68 3PY -0.00758 -0.25076 0.10630 -0.25076 0.06901 69 3PZ -0.39716 0.25076 -0.25076 0.10630 -0.37814 70 4XX 0.03110 -0.02392 -0.01394 0.01394 0.07561 71 4YY 0.00060 0.01394 0.02392 0.01394 0.07561 72 4ZZ -0.03170 0.01394 -0.01394 -0.02392 -0.00056 73 4XY 0.08604 -0.01022 0.01022 0.00298 -0.01573 74 4XZ 0.00164 0.01022 0.00298 0.01022 0.02768 75 4YZ -0.08440 0.00298 0.01022 -0.01022 -0.02768 76 10 H 1S 0.36656 -0.24430 0.23185 -0.23185 0.27174 77 2S -0.74475 0.56461 -0.55633 0.55633 0.08282 78 3PX 0.02318 -0.01738 0.02596 -0.02596 0.01813 79 3PY 0.03431 -0.02697 0.02052 -0.01467 -0.00186 80 3PZ -0.00476 0.02697 -0.01467 0.02052 -0.00354 81 11 H 1S 0.00713 -0.23185 0.24430 -0.23185 0.27174 82 2S -0.01449 0.55633 -0.56461 0.55633 0.08282 83 3PX -0.02910 0.02052 -0.02697 0.01467 0.00186 84 3PY -0.00045 0.02596 -0.01738 0.02596 -0.01813 85 3PZ 0.02834 0.01467 -0.02697 0.02052 -0.00354 86 12 H 1S -0.37369 -0.23185 0.23185 -0.24430 0.20865 87 2S 0.75924 0.55633 -0.55633 0.56461 0.58035 88 3PX 0.00597 0.02052 -0.01467 0.02697 -0.03171 89 3PY -0.03386 -0.01467 0.02052 -0.02697 0.03171 90 3PZ -0.02363 -0.02596 0.02596 -0.01738 -0.06298 91 13 C 1S 0.00000 0.03568 -0.03568 -0.03568 0.06793 92 2S 0.00000 -0.63940 0.63940 0.63940 0.91194 93 2PX 0.23969 0.02725 0.00221 0.00221 -0.01123 94 2PY -0.00466 0.00221 0.02725 -0.00221 0.01123 95 2PZ 0.24435 0.00221 -0.00221 0.02725 0.16708 96 3S 0.00000 1.08248 -1.08248 -1.08248 -2.38146 97 3PX -0.38958 0.10630 -0.25076 -0.25076 0.06901 98 3PY 0.00758 -0.25076 0.10630 0.25076 -0.06901 99 3PZ -0.39716 -0.25076 0.25076 0.10630 -0.37814 100 4XX 0.03110 0.02392 0.01394 0.01394 0.07561 101 4YY 0.00060 -0.01394 -0.02392 0.01394 0.07561 102 4ZZ -0.03170 -0.01394 0.01394 -0.02392 -0.00056 103 4XY 0.08604 0.01022 -0.01022 0.00298 -0.01573 104 4XZ -0.00164 0.01022 0.00298 -0.01022 -0.02768 105 4YZ 0.08440 0.00298 0.01022 0.01022 0.02768 106 14 H 1S -0.37369 0.23185 -0.23185 -0.24430 0.20865 107 2S 0.75924 -0.55633 0.55633 0.56461 0.58035 108 3PX -0.00597 0.02052 -0.01467 -0.02697 0.03171 109 3PY 0.03386 -0.01467 0.02052 0.02697 -0.03171 110 3PZ -0.02363 0.02596 -0.02596 -0.01738 -0.06298 111 15 H 1S 0.36656 0.24430 -0.23185 -0.23185 0.27174 112 2S -0.74475 -0.56461 0.55633 0.55633 0.08282 113 3PX -0.02318 -0.01738 0.02596 0.02596 -0.01813 114 3PY -0.03431 -0.02697 0.02052 0.01467 0.00186 115 3PZ -0.00476 -0.02697 0.01467 0.02052 -0.00354 116 16 H 1S 0.00713 0.23185 -0.24430 -0.23185 0.27174 117 2S -0.01449 -0.55633 0.56461 0.55633 0.08282 118 3PX 0.02910 0.02052 -0.02697 -0.01467 -0.00186 119 3PY 0.00045 0.02596 -0.01738 -0.02596 0.01813 120 3PZ 0.02834 -0.01467 0.02697 0.02052 -0.00354 121 17 P 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 -0.01563 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 -0.01563 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.01563 0.04671 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.07678 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.07678 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.07678 -0.41728 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.86488 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.86488 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.86488 -1.00095 134 5XX -0.09741 0.00000 0.00000 0.00000 0.00000 135 5YY -0.00190 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.09931 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.57599 -0.38251 138 5XZ 0.00000 0.00000 0.57599 0.00000 0.00000 139 5YZ 0.00000 0.57599 0.00000 0.00000 0.00000 76 77 78 79 80 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.09594 1.09594 1.22834 1.22834 1.22834 1 1 C 1S -0.06793 -0.06793 0.00000 0.00000 0.00000 2 2S -0.91194 -0.91194 0.00000 0.00000 0.00000 3 2PX 0.01123 0.16708 0.05523 0.05523 0.00000 4 2PY 0.16708 0.01123 -0.05523 0.00000 0.05523 5 2PZ 0.01123 0.01123 0.00000 -0.05523 -0.05523 6 3S 2.38146 2.38146 0.00000 0.00000 0.00000 7 3PX -0.06901 -0.37814 -0.18629 -0.18629 0.00000 8 3PY -0.37814 -0.06901 0.18629 0.00000 -0.18629 9 3PZ -0.06901 -0.06901 0.00000 0.18629 0.18629 10 4XX -0.07561 0.00056 0.31128 0.31128 0.00000 11 4YY 0.00056 -0.07561 -0.31128 0.00000 0.31128 12 4ZZ -0.07561 -0.07561 0.00000 -0.31128 -0.31128 13 4XY -0.02768 -0.02768 0.00000 0.01713 0.01713 14 4XZ -0.01573 -0.02768 0.01713 0.00000 -0.01713 15 4YZ -0.02768 -0.01573 -0.01713 -0.01713 0.00000 16 2 H 1S -0.20865 -0.27174 0.01383 0.00000 -0.01383 17 2S -0.58035 -0.08282 0.12544 0.00000 -0.12544 18 3PX -0.03171 -0.00354 0.08833 0.07157 -0.01770 19 3PY -0.06298 0.01813 0.11607 0.00000 -0.11607 20 3PZ -0.03171 0.00186 0.01770 -0.07157 -0.08833 21 3 H 1S -0.27174 -0.27174 0.00000 0.01383 0.01383 22 2S -0.08282 -0.08282 0.00000 0.12544 0.12544 23 3PX 0.00186 -0.00354 0.07157 0.08833 0.01770 24 3PY -0.00354 0.00186 -0.07157 0.01770 0.08833 25 3PZ 0.01813 0.01813 0.00000 0.11607 0.11607 26 4 H 1S -0.27174 -0.20865 -0.01383 -0.01383 0.00000 27 2S -0.08282 -0.58035 -0.12544 -0.12544 0.00000 28 3PX 0.01813 -0.06298 -0.11607 -0.11607 0.00000 29 3PY -0.00354 -0.03171 -0.08833 -0.01770 0.07157 30 3PZ 0.00186 -0.03171 -0.01770 -0.08833 -0.07157 31 5 C 1S 0.06793 0.06793 0.00000 0.00000 0.00000 32 2S 0.91194 0.91194 0.00000 0.00000 0.00000 33 2PX 0.01123 0.16708 -0.05523 0.05523 0.00000 34 2PY 0.16708 0.01123 0.05523 0.00000 0.05523 35 2PZ -0.01123 -0.01123 0.00000 0.05523 0.05523 36 3S -2.38146 -2.38146 0.00000 0.00000 0.00000 37 3PX -0.06901 -0.37814 0.18629 -0.18629 0.00000 38 3PY -0.37814 -0.06901 -0.18629 0.00000 -0.18629 39 3PZ 0.06901 0.06901 0.00000 -0.18629 -0.18629 40 4XX 0.07561 -0.00056 0.31128 -0.31128 0.00000 41 4YY -0.00056 0.07561 -0.31128 0.00000 -0.31128 42 4ZZ 0.07561 0.07561 0.00000 0.31128 0.31128 43 4XY 0.02768 0.02768 0.00000 -0.01713 -0.01713 44 4XZ -0.01573 -0.02768 -0.01713 0.00000 -0.01713 45 4YZ -0.02768 -0.01573 0.01713 -0.01713 0.00000 46 6 H 1S 0.20865 0.27174 0.01383 0.00000 0.01383 47 2S 0.58035 0.08282 0.12544 0.00000 0.12544 48 3PX -0.03171 -0.00354 -0.08833 0.07157 -0.01770 49 3PY -0.06298 0.01813 -0.11607 0.00000 -0.11607 50 3PZ 0.03171 -0.00186 0.01770 0.07157 0.08833 51 7 H 1S 0.27174 0.27174 0.00000 -0.01383 -0.01383 52 2S 0.08282 0.08282 0.00000 -0.12544 -0.12544 53 3PX 0.00186 -0.00354 -0.07157 0.08833 0.01770 54 3PY -0.00354 0.00186 0.07157 0.01770 0.08833 55 3PZ -0.01813 -0.01813 0.00000 -0.11607 -0.11607 56 8 H 1S 0.27174 0.20865 -0.01383 0.01383 0.00000 57 2S 0.08282 0.58035 -0.12544 0.12544 0.00000 58 3PX 0.01813 -0.06298 0.11607 -0.11607 0.00000 59 3PY -0.00354 -0.03171 0.08833 -0.01770 0.07157 60 3PZ -0.00186 0.03171 -0.01770 0.08833 0.07157 61 9 C 1S -0.06793 0.06793 0.00000 0.00000 0.00000 62 2S -0.91194 0.91194 0.00000 0.00000 0.00000 63 2PX -0.01123 0.16708 0.05523 -0.05523 0.00000 64 2PY 0.16708 -0.01123 0.05523 0.00000 -0.05523 65 2PZ -0.01123 0.01123 0.00000 0.05523 -0.05523 66 3S 2.38146 -2.38146 0.00000 0.00000 0.00000 67 3PX 0.06901 -0.37814 -0.18629 0.18629 0.00000 68 3PY -0.37814 0.06901 -0.18629 0.00000 0.18629 69 3PZ 0.06901 -0.06901 0.00000 -0.18629 0.18629 70 4XX -0.07561 -0.00056 -0.31128 0.31128 0.00000 71 4YY 0.00056 0.07561 0.31128 0.00000 -0.31128 72 4ZZ -0.07561 0.07561 0.00000 -0.31128 0.31128 73 4XY 0.02768 -0.02768 0.00000 -0.01713 0.01713 74 4XZ -0.01573 0.02768 -0.01713 0.00000 0.01713 75 4YZ 0.02768 -0.01573 -0.01713 0.01713 0.00000 76 10 H 1S -0.27174 0.20865 0.01383 -0.01383 0.00000 77 2S -0.08282 0.58035 0.12544 -0.12544 0.00000 78 3PX -0.01813 -0.06298 -0.11607 0.11607 0.00000 79 3PY -0.00354 0.03171 0.08833 -0.01770 -0.07157 80 3PZ -0.00186 -0.03171 -0.01770 0.08833 -0.07157 81 11 H 1S -0.20865 0.27174 -0.01383 0.00000 0.01383 82 2S -0.58035 0.08282 -0.12544 0.00000 0.12544 83 3PX 0.03171 -0.00354 0.08833 -0.07157 -0.01770 84 3PY -0.06298 -0.01813 -0.11607 0.00000 0.11607 85 3PZ 0.03171 0.00186 0.01770 0.07157 -0.08833 86 12 H 1S -0.27174 0.27174 0.00000 0.01383 -0.01383 87 2S -0.08282 0.08282 0.00000 0.12544 -0.12544 88 3PX -0.00186 -0.00354 0.07157 -0.08833 0.01770 89 3PY -0.00354 -0.00186 0.07157 0.01770 -0.08833 90 3PZ -0.01813 0.01813 0.00000 -0.11607 0.11607 91 13 C 1S 0.06793 -0.06793 0.00000 0.00000 0.00000 92 2S 0.91194 -0.91194 0.00000 0.00000 0.00000 93 2PX -0.01123 0.16708 -0.05523 -0.05523 0.00000 94 2PY 0.16708 -0.01123 -0.05523 0.00000 -0.05523 95 2PZ 0.01123 -0.01123 0.00000 -0.05523 0.05523 96 3S -2.38146 2.38146 0.00000 0.00000 0.00000 97 3PX 0.06901 -0.37814 0.18629 0.18629 0.00000 98 3PY -0.37814 0.06901 0.18629 0.00000 0.18629 99 3PZ -0.06901 0.06901 0.00000 0.18629 -0.18629 100 4XX 0.07561 0.00056 -0.31128 -0.31128 0.00000 101 4YY -0.00056 -0.07561 0.31128 0.00000 0.31128 102 4ZZ 0.07561 -0.07561 0.00000 0.31128 -0.31128 103 4XY -0.02768 0.02768 0.00000 0.01713 -0.01713 104 4XZ -0.01573 0.02768 0.01713 0.00000 0.01713 105 4YZ 0.02768 -0.01573 0.01713 0.01713 0.00000 106 14 H 1S 0.27174 -0.27174 0.00000 -0.01383 0.01383 107 2S 0.08282 -0.08282 0.00000 -0.12544 0.12544 108 3PX -0.00186 -0.00354 -0.07157 -0.08833 0.01770 109 3PY -0.00354 -0.00186 -0.07157 0.01770 -0.08833 110 3PZ 0.01813 -0.01813 0.00000 0.11607 -0.11607 111 15 H 1S 0.27174 -0.20865 0.01383 0.01383 0.00000 112 2S 0.08282 -0.58035 0.12544 0.12544 0.00000 113 3PX -0.01813 -0.06298 0.11607 0.11607 0.00000 114 3PY -0.00354 0.03171 -0.08833 -0.01770 -0.07157 115 3PZ 0.00186 0.03171 -0.01770 -0.08833 0.07157 116 16 H 1S 0.20865 -0.27174 -0.01383 0.00000 -0.01383 117 2S 0.58035 -0.08282 -0.12544 0.00000 -0.12544 118 3PX 0.03171 -0.00354 -0.08833 -0.07157 -0.01770 119 3PY -0.06298 -0.01813 0.11607 0.00000 0.11607 120 3PZ -0.03171 -0.00186 0.01770 -0.07157 0.08833 121 17 P 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 0.04671 0.00000 0.00000 0.00000 124 2PY 0.04671 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 -0.41728 0.00000 0.00000 0.00000 128 3PY -0.41728 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 -1.00095 0.00000 0.00000 0.00000 132 4PY -1.00095 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ -0.38251 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.38251 0.00000 0.00000 0.00000 81 82 83 84 85 (A1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.23811 1.30750 1.30750 1.50610 1.50610 1 1 C 1S 0.10794 0.00000 0.00000 0.02370 0.02370 2 2S 1.09708 0.00000 0.00000 0.26464 0.26464 3 2PX -0.10450 0.00654 0.00505 -0.00211 -0.05111 4 2PY -0.10450 -0.00764 0.00314 -0.05111 -0.00211 5 2PZ -0.10450 0.00110 -0.00819 -0.05111 -0.05111 6 3S -3.81299 0.00000 0.00000 -0.94567 -0.94567 7 3PX 0.99171 0.08503 0.06559 -0.16537 0.45359 8 3PY 0.99171 -0.09932 0.04085 0.45359 -0.16537 9 3PZ 0.99171 0.01429 -0.10644 0.45359 0.45359 10 4XX 0.05919 -0.26040 -0.20086 0.39344 -0.18212 11 4YY 0.05919 0.30415 -0.12508 -0.18212 0.39344 12 4ZZ 0.05919 -0.04375 0.32594 -0.18212 -0.18212 13 4XY 0.01314 -0.00133 0.00992 0.04745 0.04745 14 4XZ 0.01314 0.00926 -0.00381 0.04745 -0.05720 15 4YZ 0.01314 -0.00793 -0.00611 -0.05720 0.04745 16 2 H 1S 0.31423 -0.07997 0.03289 0.12872 -0.03392 17 2S -0.22772 -0.00560 0.00230 -0.13872 -0.04022 18 3PX -0.00922 -0.09920 -0.03980 0.08349 -0.04550 19 3PY -0.02096 -0.13094 0.05385 0.06505 -0.12776 20 3PZ -0.00922 -0.04250 0.09807 -0.03855 -0.04550 21 3 H 1S 0.31423 0.01150 -0.08570 0.12872 0.12872 22 2S -0.22772 0.00081 -0.00600 -0.13872 -0.13872 23 3PX -0.00922 -0.06368 -0.08584 0.08349 -0.03855 24 3PY -0.00922 0.08406 -0.06601 -0.03855 0.08349 25 3PZ -0.02096 0.01884 -0.14032 0.06505 0.06505 26 4 H 1S 0.31423 0.06846 0.05281 -0.03392 0.12872 27 2S -0.22772 0.00479 0.00370 -0.04022 -0.13872 28 3PX -0.02096 0.11211 0.08647 -0.12776 0.06505 29 3PY -0.00922 0.10618 -0.01223 -0.04550 0.08349 30 3PZ -0.00922 0.01513 0.10581 -0.04550 -0.03855 31 5 C 1S 0.10794 0.00000 0.00000 -0.02370 -0.02370 32 2S 1.09708 0.00000 0.00000 -0.26464 -0.26464 33 2PX 0.10450 -0.00654 -0.00505 -0.00211 -0.05111 34 2PY 0.10450 0.00764 -0.00314 -0.05111 -0.00211 35 2PZ -0.10450 0.00110 -0.00819 0.05111 0.05111 36 3S -3.81299 0.00000 0.00000 0.94567 0.94567 37 3PX -0.99171 -0.08503 -0.06559 -0.16537 0.45359 38 3PY -0.99171 0.09932 -0.04085 0.45359 -0.16537 39 3PZ 0.99171 0.01429 -0.10644 -0.45359 -0.45359 40 4XX 0.05919 -0.26040 -0.20086 -0.39344 0.18212 41 4YY 0.05919 0.30415 -0.12508 0.18212 -0.39344 42 4ZZ 0.05919 -0.04375 0.32594 0.18212 0.18212 43 4XY 0.01314 -0.00133 0.00992 -0.04745 -0.04745 44 4XZ -0.01314 -0.00926 0.00381 0.04745 -0.05720 45 4YZ -0.01314 0.00793 0.00611 -0.05720 0.04745 46 6 H 1S 0.31423 -0.07997 0.03289 -0.12872 0.03392 47 2S -0.22772 -0.00560 0.00230 0.13872 0.04022 48 3PX 0.00922 0.09920 0.03980 0.08349 -0.04550 49 3PY 0.02096 0.13094 -0.05385 0.06505 -0.12776 50 3PZ -0.00922 -0.04250 0.09807 0.03855 0.04550 51 7 H 1S 0.31423 0.01150 -0.08570 -0.12872 -0.12872 52 2S -0.22772 0.00081 -0.00600 0.13872 0.13872 53 3PX 0.00922 0.06368 0.08584 0.08349 -0.03855 54 3PY 0.00922 -0.08406 0.06601 -0.03855 0.08349 55 3PZ -0.02096 0.01884 -0.14032 -0.06505 -0.06505 56 8 H 1S 0.31423 0.06846 0.05281 0.03392 -0.12872 57 2S -0.22772 0.00479 0.00370 0.04022 0.13872 58 3PX 0.02096 -0.11211 -0.08647 -0.12776 0.06505 59 3PY 0.00922 -0.10618 0.01223 -0.04550 0.08349 60 3PZ -0.00922 0.01513 0.10581 0.04550 0.03855 61 9 C 1S 0.10794 0.00000 0.00000 -0.02370 0.02370 62 2S 1.09708 0.00000 0.00000 -0.26464 0.26464 63 2PX 0.10450 -0.00654 -0.00505 -0.00211 0.05111 64 2PY -0.10450 -0.00764 0.00314 0.05111 -0.00211 65 2PZ 0.10450 -0.00110 0.00819 -0.05111 0.05111 66 3S -3.81299 0.00000 0.00000 0.94567 -0.94567 67 3PX -0.99171 -0.08503 -0.06559 -0.16537 -0.45359 68 3PY 0.99171 -0.09932 0.04085 -0.45359 -0.16537 69 3PZ -0.99171 -0.01429 0.10644 0.45359 -0.45359 70 4XX 0.05919 -0.26040 -0.20086 -0.39344 -0.18212 71 4YY 0.05919 0.30415 -0.12508 0.18212 0.39344 72 4ZZ 0.05919 -0.04375 0.32594 0.18212 -0.18212 73 4XY -0.01314 0.00133 -0.00992 0.04745 -0.04745 74 4XZ 0.01314 0.00926 -0.00381 -0.04745 -0.05720 75 4YZ -0.01314 0.00793 0.00611 -0.05720 -0.04745 76 10 H 1S 0.31423 0.06846 0.05281 0.03392 0.12872 77 2S -0.22772 0.00479 0.00370 0.04022 -0.13872 78 3PX 0.02096 -0.11211 -0.08647 -0.12776 -0.06505 79 3PY -0.00922 0.10618 -0.01223 0.04550 0.08349 80 3PZ 0.00922 -0.01513 -0.10581 -0.04550 0.03855 81 11 H 1S 0.31423 -0.07997 0.03289 -0.12872 -0.03392 82 2S -0.22772 -0.00560 0.00230 0.13872 -0.04022 83 3PX 0.00922 0.09920 0.03980 0.08349 0.04550 84 3PY -0.02096 -0.13094 0.05385 -0.06505 -0.12776 85 3PZ 0.00922 0.04250 -0.09807 -0.03855 0.04550 86 12 H 1S 0.31423 0.01150 -0.08570 -0.12872 0.12872 87 2S -0.22772 0.00081 -0.00600 0.13872 -0.13872 88 3PX 0.00922 0.06368 0.08584 0.08349 0.03855 89 3PY -0.00922 0.08406 -0.06601 0.03855 0.08349 90 3PZ 0.02096 -0.01884 0.14032 0.06505 -0.06505 91 13 C 1S 0.10794 0.00000 0.00000 0.02370 -0.02370 92 2S 1.09708 0.00000 0.00000 0.26464 -0.26464 93 2PX -0.10450 0.00654 0.00505 -0.00211 0.05111 94 2PY 0.10450 0.00764 -0.00314 0.05111 -0.00211 95 2PZ 0.10450 -0.00110 0.00819 0.05111 -0.05111 96 3S -3.81299 0.00000 0.00000 -0.94567 0.94567 97 3PX 0.99171 0.08503 0.06559 -0.16537 -0.45359 98 3PY -0.99171 0.09932 -0.04085 -0.45359 -0.16537 99 3PZ -0.99171 -0.01429 0.10644 -0.45359 0.45359 100 4XX 0.05919 -0.26040 -0.20086 0.39344 0.18212 101 4YY 0.05919 0.30415 -0.12508 -0.18212 -0.39344 102 4ZZ 0.05919 -0.04375 0.32594 -0.18212 0.18212 103 4XY -0.01314 0.00133 -0.00992 -0.04745 0.04745 104 4XZ -0.01314 -0.00926 0.00381 -0.04745 -0.05720 105 4YZ 0.01314 -0.00793 -0.00611 -0.05720 -0.04745 106 14 H 1S 0.31423 0.01150 -0.08570 0.12872 -0.12872 107 2S -0.22772 0.00081 -0.00600 -0.13872 0.13872 108 3PX -0.00922 -0.06368 -0.08584 0.08349 0.03855 109 3PY 0.00922 -0.08406 0.06601 0.03855 0.08349 110 3PZ 0.02096 -0.01884 0.14032 -0.06505 0.06505 111 15 H 1S 0.31423 0.06846 0.05281 -0.03392 -0.12872 112 2S -0.22772 0.00479 0.00370 -0.04022 0.13872 113 3PX -0.02096 0.11211 0.08647 -0.12776 -0.06505 114 3PY 0.00922 -0.10618 0.01223 0.04550 0.08349 115 3PZ 0.00922 -0.01513 -0.10581 0.04550 -0.03855 116 16 H 1S 0.31423 -0.07997 0.03289 0.12872 0.03392 117 2S -0.22772 -0.00560 0.00230 -0.13872 0.04022 118 3PX -0.00922 -0.09920 -0.03980 0.08349 0.04550 119 3PY 0.02096 0.13094 -0.05385 -0.06505 -0.12776 120 3PZ 0.00922 0.04250 -0.09807 0.03855 -0.04550 121 17 P 1S -0.02384 0.00000 0.00000 0.00000 0.00000 122 2S -0.28890 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.02186 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.02186 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -1.72794 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.03973 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.03973 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 10.55302 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 2.25802 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 2.25802 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.10101 -0.30427 -0.23470 0.00000 0.00000 135 5YY 0.10101 0.35539 -0.14616 0.00000 0.00000 136 5ZZ 0.10101 -0.05112 0.38086 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04532 139 5YZ 0.00000 0.00000 0.00000 -0.04532 0.00000 86 87 88 89 90 (T2)--V (A1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.50610 1.75135 1.85205 1.85205 1.85205 1 1 C 1S 0.02370 0.00815 0.00000 0.00000 0.00000 2 2S 0.26464 0.24912 0.00000 0.00000 0.00000 3 2PX -0.05111 -0.04649 0.01290 0.00000 0.01290 4 2PY -0.05111 -0.04649 -0.01290 0.01290 0.00000 5 2PZ -0.00211 -0.04649 0.00000 -0.01290 -0.01290 6 3S -0.94567 -0.72344 0.00000 0.00000 0.00000 7 3PX 0.45359 0.44521 -0.04712 0.00000 -0.04712 8 3PY 0.45359 0.44521 0.04712 -0.04712 0.00000 9 3PZ -0.16537 0.44521 0.00000 0.04712 0.04712 10 4XX -0.18212 -0.03449 0.00133 0.00000 0.00133 11 4YY -0.18212 -0.03449 -0.00133 0.00133 0.00000 12 4ZZ 0.39344 -0.03449 0.00000 -0.00133 -0.00133 13 4XY -0.05720 -0.24518 0.00000 -0.03641 -0.03641 14 4XZ 0.04745 -0.24518 -0.03641 0.03641 0.00000 15 4YZ 0.04745 -0.24518 0.03641 0.00000 0.03641 16 2 H 1S 0.12872 -0.06300 0.03211 -0.03211 0.00000 17 2S -0.13872 -0.08538 0.01624 -0.01624 0.00000 18 3PX -0.03855 -0.08038 -0.18909 -0.20836 0.21314 19 3PY 0.06505 -0.05570 -0.01930 0.01930 0.00000 20 3PZ 0.08349 -0.08038 0.20836 0.18909 -0.21314 21 3 H 1S -0.03392 -0.06300 0.00000 0.03211 0.03211 22 2S -0.04022 -0.08538 0.00000 0.01624 0.01624 23 3PX -0.04550 -0.08038 0.21314 0.20836 -0.18909 24 3PY -0.04550 -0.08038 -0.21314 -0.18909 0.20836 25 3PZ -0.12776 -0.05570 0.00000 -0.01930 -0.01930 26 4 H 1S 0.12872 -0.06300 -0.03211 0.00000 -0.03211 27 2S -0.13872 -0.08538 -0.01624 0.00000 -0.01624 28 3PX 0.06505 -0.05570 0.01930 0.00000 0.01930 29 3PY -0.03855 -0.08038 0.18909 0.21314 -0.20836 30 3PZ 0.08349 -0.08038 -0.20836 -0.21314 0.18909 31 5 C 1S 0.02370 0.00815 0.00000 0.00000 0.00000 32 2S 0.26464 0.24912 0.00000 0.00000 0.00000 33 2PX 0.05111 0.04649 -0.01290 0.00000 0.01290 34 2PY 0.05111 0.04649 0.01290 0.01290 0.00000 35 2PZ -0.00211 -0.04649 0.00000 0.01290 0.01290 36 3S -0.94567 -0.72344 0.00000 0.00000 0.00000 37 3PX -0.45359 -0.44521 0.04712 0.00000 -0.04712 38 3PY -0.45359 -0.44521 -0.04712 -0.04712 0.00000 39 3PZ -0.16537 0.44521 0.00000 -0.04712 -0.04712 40 4XX -0.18212 -0.03449 0.00133 0.00000 -0.00133 41 4YY -0.18212 -0.03449 -0.00133 -0.00133 0.00000 42 4ZZ 0.39344 -0.03449 0.00000 0.00133 0.00133 43 4XY -0.05720 -0.24518 0.00000 0.03641 0.03641 44 4XZ -0.04745 0.24518 0.03641 0.03641 0.00000 45 4YZ -0.04745 0.24518 -0.03641 0.00000 0.03641 46 6 H 1S 0.12872 -0.06300 0.03211 0.03211 0.00000 47 2S -0.13872 -0.08538 0.01624 0.01624 0.00000 48 3PX 0.03855 0.08038 0.18909 -0.20836 0.21314 49 3PY -0.06505 0.05570 0.01930 0.01930 0.00000 50 3PZ 0.08349 -0.08038 0.20836 -0.18909 0.21314 51 7 H 1S -0.03392 -0.06300 0.00000 -0.03211 -0.03211 52 2S -0.04022 -0.08538 0.00000 -0.01624 -0.01624 53 3PX 0.04550 0.08038 -0.21314 0.20836 -0.18909 54 3PY 0.04550 0.08038 0.21314 -0.18909 0.20836 55 3PZ -0.12776 -0.05570 0.00000 0.01930 0.01930 56 8 H 1S 0.12872 -0.06300 -0.03211 0.00000 0.03211 57 2S -0.13872 -0.08538 -0.01624 0.00000 0.01624 58 3PX -0.06505 0.05570 -0.01930 0.00000 0.01930 59 3PY 0.03855 0.08038 -0.18909 0.21314 -0.20836 60 3PZ 0.08349 -0.08038 -0.20836 0.21314 -0.18909 61 9 C 1S -0.02370 0.00815 0.00000 0.00000 0.00000 62 2S -0.26464 0.24912 0.00000 0.00000 0.00000 63 2PX -0.05111 0.04649 0.01290 0.00000 -0.01290 64 2PY 0.05111 -0.04649 0.01290 -0.01290 0.00000 65 2PZ -0.00211 0.04649 0.00000 -0.01290 0.01290 66 3S 0.94567 -0.72344 0.00000 0.00000 0.00000 67 3PX 0.45359 -0.44521 -0.04712 0.00000 0.04712 68 3PY -0.45359 0.44521 -0.04712 0.04712 0.00000 69 3PZ -0.16537 -0.44521 0.00000 0.04712 -0.04712 70 4XX 0.18212 -0.03449 -0.00133 0.00000 0.00133 71 4YY 0.18212 -0.03449 0.00133 -0.00133 0.00000 72 4ZZ -0.39344 -0.03449 0.00000 0.00133 -0.00133 73 4XY -0.05720 0.24518 0.00000 -0.03641 0.03641 74 4XZ -0.04745 -0.24518 0.03641 -0.03641 0.00000 75 4YZ 0.04745 0.24518 0.03641 0.00000 -0.03641 76 10 H 1S -0.12872 -0.06300 0.03211 0.00000 -0.03211 77 2S 0.13872 -0.08538 0.01624 0.00000 -0.01624 78 3PX 0.06505 0.05570 0.01930 0.00000 -0.01930 79 3PY 0.03855 -0.08038 -0.18909 -0.21314 -0.20836 80 3PZ 0.08349 0.08038 -0.20836 -0.21314 -0.18909 81 11 H 1S -0.12872 -0.06300 -0.03211 0.03211 0.00000 82 2S 0.13872 -0.08538 -0.01624 0.01624 0.00000 83 3PX -0.03855 0.08038 -0.18909 -0.20836 -0.21314 84 3PY -0.06505 -0.05570 0.01930 -0.01930 0.00000 85 3PZ 0.08349 0.08038 0.20836 0.18909 0.21314 86 12 H 1S 0.03392 -0.06300 0.00000 -0.03211 0.03211 87 2S 0.04022 -0.08538 0.00000 -0.01624 0.01624 88 3PX -0.04550 0.08038 0.21314 0.20836 0.18909 89 3PY 0.04550 -0.08038 0.21314 0.18909 0.20836 90 3PZ -0.12776 0.05570 0.00000 -0.01930 0.01930 91 13 C 1S -0.02370 0.00815 0.00000 0.00000 0.00000 92 2S -0.26464 0.24912 0.00000 0.00000 0.00000 93 2PX 0.05111 -0.04649 -0.01290 0.00000 -0.01290 94 2PY -0.05111 0.04649 -0.01290 -0.01290 0.00000 95 2PZ -0.00211 0.04649 0.00000 0.01290 -0.01290 96 3S 0.94567 -0.72344 0.00000 0.00000 0.00000 97 3PX -0.45359 0.44521 0.04712 0.00000 0.04712 98 3PY 0.45359 -0.44521 0.04712 0.04712 0.00000 99 3PZ -0.16537 -0.44521 0.00000 -0.04712 0.04712 100 4XX 0.18212 -0.03449 -0.00133 0.00000 -0.00133 101 4YY 0.18212 -0.03449 0.00133 0.00133 0.00000 102 4ZZ -0.39344 -0.03449 0.00000 -0.00133 0.00133 103 4XY -0.05720 0.24518 0.00000 0.03641 -0.03641 104 4XZ 0.04745 0.24518 -0.03641 -0.03641 0.00000 105 4YZ -0.04745 -0.24518 -0.03641 0.00000 -0.03641 106 14 H 1S 0.03392 -0.06300 0.00000 0.03211 -0.03211 107 2S 0.04022 -0.08538 0.00000 0.01624 -0.01624 108 3PX 0.04550 -0.08038 -0.21314 0.20836 0.18909 109 3PY -0.04550 0.08038 -0.21314 0.18909 0.20836 110 3PZ -0.12776 0.05570 0.00000 0.01930 -0.01930 111 15 H 1S -0.12872 -0.06300 0.03211 0.00000 0.03211 112 2S 0.13872 -0.08538 0.01624 0.00000 0.01624 113 3PX -0.06505 -0.05570 -0.01930 0.00000 -0.01930 114 3PY -0.03855 0.08038 0.18909 -0.21314 -0.20836 115 3PZ 0.08349 0.08038 -0.20836 0.21314 0.18909 116 16 H 1S -0.12872 -0.06300 -0.03211 -0.03211 0.00000 117 2S 0.13872 -0.08538 -0.01624 -0.01624 0.00000 118 3PX 0.03855 -0.08038 0.18909 -0.20836 -0.21314 119 3PY 0.06505 0.05570 -0.01930 -0.01930 0.00000 120 3PZ 0.08349 0.08038 0.20836 -0.18909 -0.21314 121 17 P 1S 0.00000 0.05080 0.00000 0.00000 0.00000 122 2S 0.00000 -0.22528 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 -0.02186 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 1.30814 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 0.03973 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 2.51112 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 2.25802 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 -0.36657 0.00000 0.00000 0.00000 135 5YY 0.00000 -0.36657 0.00000 0.00000 0.00000 136 5ZZ 0.00000 -0.36657 0.00000 0.00000 0.00000 137 5XY -0.04532 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 (A2)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.85303 1.87377 1.87377 1.87954 1.87954 1 1 C 1S 0.00000 0.00000 0.00000 0.00685 0.00685 2 2S 0.00000 0.00000 0.00000 0.04672 0.04672 3 2PX 0.00000 0.00532 -0.03773 0.06673 -0.03019 4 2PY 0.00000 -0.03533 0.01425 -0.03019 0.06673 5 2PZ 0.00000 0.03001 0.02347 -0.03019 -0.03019 6 3S 0.00000 0.00000 0.00000 -0.30260 -0.30260 7 3PX 0.00000 -0.02659 0.18837 -0.22784 0.36341 8 3PY 0.00000 0.17643 -0.07116 0.36341 -0.22784 9 3PZ 0.00000 -0.14984 -0.11721 0.36341 0.36341 10 4XX 0.00000 0.00173 -0.01225 0.08128 -0.05176 11 4YY 0.00000 -0.01147 0.00463 -0.05176 0.08128 12 4ZZ 0.00000 0.00974 0.00762 -0.05176 -0.05176 13 4XY 0.00000 0.19722 0.15427 -0.20945 -0.20945 14 4XZ 0.00000 -0.23221 0.09366 -0.20945 0.14529 15 4YZ 0.00000 0.03499 -0.24793 0.14529 -0.20945 16 2 H 1S 0.00000 0.24837 -0.10018 0.11545 -0.32373 17 2S 0.00000 -0.06120 0.02468 -0.05409 -0.02256 18 3PX 0.20560 -0.01995 -0.11368 0.07297 -0.07028 19 3PY 0.00000 -0.20726 0.08360 -0.12091 0.15384 20 3PZ -0.20560 0.06451 0.09571 -0.10539 -0.07028 21 3 H 1S 0.00000 -0.21094 -0.16501 0.11545 0.11545 22 2S 0.00000 0.05197 0.04066 -0.05409 -0.05409 23 3PX -0.20560 0.05064 -0.10372 0.07297 -0.10539 24 3PY 0.20560 -0.08848 0.07412 -0.10539 0.07297 25 3PZ 0.00000 0.17602 0.13769 -0.12091 -0.12091 26 4 H 1S 0.00000 -0.03743 0.26519 -0.32373 0.11545 27 2S 0.00000 0.00922 -0.06534 -0.02256 -0.05409 28 3PX 0.00000 0.03123 -0.22129 0.15384 -0.12091 29 3PY -0.20560 -0.11514 0.00801 -0.07028 0.07297 30 3PZ 0.20560 0.10843 0.03956 -0.07028 -0.10539 31 5 C 1S 0.00000 0.00000 0.00000 -0.00685 -0.00685 32 2S 0.00000 0.00000 0.00000 -0.04672 -0.04672 33 2PX 0.00000 -0.00532 0.03773 0.06673 -0.03019 34 2PY 0.00000 0.03533 -0.01425 -0.03019 0.06673 35 2PZ 0.00000 0.03001 0.02347 0.03019 0.03019 36 3S 0.00000 0.00000 0.00000 0.30260 0.30260 37 3PX 0.00000 0.02659 -0.18837 -0.22784 0.36341 38 3PY 0.00000 -0.17643 0.07116 0.36341 -0.22784 39 3PZ 0.00000 -0.14984 -0.11721 -0.36341 -0.36341 40 4XX 0.00000 0.00173 -0.01225 -0.08128 0.05176 41 4YY 0.00000 -0.01147 0.00463 0.05176 -0.08128 42 4ZZ 0.00000 0.00974 0.00762 0.05176 0.05176 43 4XY 0.00000 0.19722 0.15427 0.20945 0.20945 44 4XZ 0.00000 0.23221 -0.09366 -0.20945 0.14529 45 4YZ 0.00000 -0.03499 0.24793 0.14529 -0.20945 46 6 H 1S 0.00000 0.24837 -0.10018 -0.11545 0.32373 47 2S 0.00000 -0.06120 0.02468 0.05409 0.02256 48 3PX -0.20560 0.01995 0.11368 0.07297 -0.07028 49 3PY 0.00000 0.20726 -0.08360 -0.12091 0.15384 50 3PZ -0.20560 0.06451 0.09571 0.10539 0.07028 51 7 H 1S 0.00000 -0.21094 -0.16501 -0.11545 -0.11545 52 2S 0.00000 0.05197 0.04066 0.05409 0.05409 53 3PX 0.20560 -0.05064 0.10372 0.07297 -0.10539 54 3PY -0.20560 0.08848 -0.07412 -0.10539 0.07297 55 3PZ 0.00000 0.17602 0.13769 0.12091 0.12091 56 8 H 1S 0.00000 -0.03743 0.26519 0.32373 -0.11545 57 2S 0.00000 0.00922 -0.06534 0.02256 0.05409 58 3PX 0.00000 -0.03123 0.22129 0.15384 -0.12091 59 3PY 0.20560 0.11514 -0.00801 -0.07028 0.07297 60 3PZ 0.20560 0.10843 0.03956 0.07028 0.10539 61 9 C 1S 0.00000 0.00000 0.00000 -0.00685 0.00685 62 2S 0.00000 0.00000 0.00000 -0.04672 0.04672 63 2PX 0.00000 -0.00532 0.03773 0.06673 0.03019 64 2PY 0.00000 -0.03533 0.01425 0.03019 0.06673 65 2PZ 0.00000 -0.03001 -0.02347 -0.03019 0.03019 66 3S 0.00000 0.00000 0.00000 0.30260 -0.30260 67 3PX 0.00000 0.02659 -0.18837 -0.22784 -0.36341 68 3PY 0.00000 0.17643 -0.07116 -0.36341 -0.22784 69 3PZ 0.00000 0.14984 0.11721 0.36341 -0.36341 70 4XX 0.00000 0.00173 -0.01225 -0.08128 -0.05176 71 4YY 0.00000 -0.01147 0.00463 0.05176 0.08128 72 4ZZ 0.00000 0.00974 0.00762 0.05176 -0.05176 73 4XY 0.00000 -0.19722 -0.15427 -0.20945 0.20945 74 4XZ 0.00000 -0.23221 0.09366 0.20945 0.14529 75 4YZ 0.00000 -0.03499 0.24793 0.14529 0.20945 76 10 H 1S 0.00000 -0.03743 0.26519 0.32373 0.11545 77 2S 0.00000 0.00922 -0.06534 0.02256 -0.05409 78 3PX 0.00000 -0.03123 0.22129 0.15384 0.12091 79 3PY -0.20560 -0.11514 0.00801 0.07028 0.07297 80 3PZ -0.20560 -0.10843 -0.03956 -0.07028 0.10539 81 11 H 1S 0.00000 0.24837 -0.10018 -0.11545 -0.32373 82 2S 0.00000 -0.06120 0.02468 0.05409 -0.02256 83 3PX -0.20560 0.01995 0.11368 0.07297 0.07028 84 3PY 0.00000 -0.20726 0.08360 0.12091 0.15384 85 3PZ 0.20560 -0.06451 -0.09571 -0.10539 0.07028 86 12 H 1S 0.00000 -0.21094 -0.16501 -0.11545 0.11545 87 2S 0.00000 0.05197 0.04066 0.05409 -0.05409 88 3PX 0.20560 -0.05064 0.10372 0.07297 0.10539 89 3PY 0.20560 -0.08848 0.07412 0.10539 0.07297 90 3PZ 0.00000 -0.17602 -0.13769 -0.12091 0.12091 91 13 C 1S 0.00000 0.00000 0.00000 0.00685 -0.00685 92 2S 0.00000 0.00000 0.00000 0.04672 -0.04672 93 2PX 0.00000 0.00532 -0.03773 0.06673 0.03019 94 2PY 0.00000 0.03533 -0.01425 0.03019 0.06673 95 2PZ 0.00000 -0.03001 -0.02347 0.03019 -0.03019 96 3S 0.00000 0.00000 0.00000 -0.30260 0.30260 97 3PX 0.00000 -0.02659 0.18837 -0.22784 -0.36341 98 3PY 0.00000 -0.17643 0.07116 -0.36341 -0.22784 99 3PZ 0.00000 0.14984 0.11721 -0.36341 0.36341 100 4XX 0.00000 0.00173 -0.01225 0.08128 0.05176 101 4YY 0.00000 -0.01147 0.00463 -0.05176 -0.08128 102 4ZZ 0.00000 0.00974 0.00762 -0.05176 0.05176 103 4XY 0.00000 -0.19722 -0.15427 0.20945 -0.20945 104 4XZ 0.00000 0.23221 -0.09366 0.20945 0.14529 105 4YZ 0.00000 0.03499 -0.24793 0.14529 0.20945 106 14 H 1S 0.00000 -0.21094 -0.16501 0.11545 -0.11545 107 2S 0.00000 0.05197 0.04066 -0.05409 0.05409 108 3PX -0.20560 0.05064 -0.10372 0.07297 0.10539 109 3PY -0.20560 0.08848 -0.07412 0.10539 0.07297 110 3PZ 0.00000 -0.17602 -0.13769 0.12091 -0.12091 111 15 H 1S 0.00000 -0.03743 0.26519 -0.32373 -0.11545 112 2S 0.00000 0.00922 -0.06534 -0.02256 0.05409 113 3PX 0.00000 0.03123 -0.22129 0.15384 0.12091 114 3PY 0.20560 0.11514 -0.00801 0.07028 0.07297 115 3PZ -0.20560 -0.10843 -0.03956 0.07028 -0.10539 116 16 H 1S 0.00000 0.24837 -0.10018 0.11545 0.32373 117 2S 0.00000 -0.06120 0.02468 -0.05409 0.02256 118 3PX 0.20560 -0.01995 -0.11368 0.07297 0.07028 119 3PY 0.00000 0.20726 -0.08360 0.12091 0.15384 120 3PZ 0.20560 -0.06451 -0.09571 0.10539 -0.07028 121 17 P 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 -0.05388 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.05388 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 0.26839 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.26839 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.96549 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.96549 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00363 -0.02570 0.00000 0.00000 135 5YY 0.00000 -0.02407 0.00971 0.00000 0.00000 136 5ZZ 0.00000 0.02044 0.01599 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.14032 139 5YZ 0.00000 0.00000 0.00000 0.14032 0.00000 96 97 98 99 100 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.87954 1.93238 1.93238 1.93238 1.96570 1 1 C 1S 0.00685 0.00000 0.00000 0.00000 0.01833 2 2S 0.04672 0.00000 0.00000 0.00000 0.13673 3 2PX -0.03019 -0.09009 0.00000 -0.09009 -0.07152 4 2PY -0.03019 0.09009 -0.09009 0.00000 0.02508 5 2PZ 0.06673 0.00000 0.09009 0.09009 0.02508 6 3S -0.30260 0.00000 0.00000 0.00000 -0.39276 7 3PX 0.36341 0.31300 0.00000 0.31300 0.42299 8 3PY 0.36341 -0.31300 0.31300 0.00000 0.18443 9 3PZ -0.22784 0.00000 -0.31300 -0.31300 0.18443 10 4XX -0.05176 -0.01860 0.00000 -0.01860 0.00056 11 4YY -0.05176 0.01860 -0.01860 0.00000 -0.02951 12 4ZZ 0.08128 0.00000 0.01860 0.01860 -0.02951 13 4XY 0.14529 0.00000 0.25491 0.25491 -0.17257 14 4XZ -0.20945 0.25491 -0.25491 0.00000 -0.17257 15 4YZ -0.20945 -0.25491 0.00000 -0.25491 -0.37091 16 2 H 1S 0.11545 -0.28051 0.28051 0.00000 -0.10655 17 2S -0.05409 -0.00152 0.00152 0.00000 -0.00035 18 3PX -0.10539 -0.12756 0.00432 -0.03612 -0.11554 19 3PY -0.12091 0.13861 -0.13861 0.00000 -0.02961 20 3PZ 0.07297 -0.00432 0.12756 0.03612 -0.10212 21 3 H 1S -0.32373 0.00000 -0.28051 -0.28051 -0.10655 22 2S -0.02256 0.00000 -0.00152 -0.00152 -0.00035 23 3PX -0.07028 -0.03612 -0.00432 -0.12756 -0.11554 24 3PY -0.07028 0.03612 -0.12756 -0.00432 -0.10212 25 3PZ 0.15384 0.00000 0.13861 0.13861 -0.02961 26 4 H 1S 0.11545 0.28051 0.00000 0.28051 0.08298 27 2S -0.05409 0.00152 0.00000 0.00152 0.03109 28 3PX -0.12091 -0.13861 0.00000 -0.13861 -0.06793 29 3PY -0.10539 0.12756 -0.03612 0.00432 -0.01186 30 3PZ 0.07297 0.00432 0.03612 0.12756 -0.01186 31 5 C 1S 0.00685 0.00000 0.00000 0.00000 -0.01833 32 2S 0.04672 0.00000 0.00000 0.00000 -0.13673 33 2PX 0.03019 0.09009 0.00000 -0.09009 -0.07152 34 2PY 0.03019 -0.09009 -0.09009 0.00000 0.02508 35 2PZ 0.06673 0.00000 -0.09009 -0.09009 -0.02508 36 3S -0.30260 0.00000 0.00000 0.00000 0.39276 37 3PX -0.36341 -0.31300 0.00000 0.31300 0.42299 38 3PY -0.36341 0.31300 0.31300 0.00000 0.18443 39 3PZ -0.22784 0.00000 0.31300 0.31300 -0.18443 40 4XX -0.05176 -0.01860 0.00000 0.01860 -0.00056 41 4YY -0.05176 0.01860 0.01860 0.00000 0.02951 42 4ZZ 0.08128 0.00000 -0.01860 -0.01860 0.02951 43 4XY 0.14529 0.00000 -0.25491 -0.25491 0.17257 44 4XZ 0.20945 -0.25491 -0.25491 0.00000 -0.17257 45 4YZ 0.20945 0.25491 0.00000 -0.25491 -0.37091 46 6 H 1S 0.11545 -0.28051 -0.28051 0.00000 0.10655 47 2S -0.05409 -0.00152 -0.00152 0.00000 0.00035 48 3PX 0.10539 0.12756 0.00432 -0.03612 -0.11554 49 3PY 0.12091 -0.13861 -0.13861 0.00000 -0.02961 50 3PZ 0.07297 -0.00432 -0.12756 -0.03612 0.10212 51 7 H 1S -0.32373 0.00000 0.28051 0.28051 0.10655 52 2S -0.02256 0.00000 0.00152 0.00152 0.00035 53 3PX 0.07028 0.03612 -0.00432 -0.12756 -0.11554 54 3PY 0.07028 -0.03612 -0.12756 -0.00432 -0.10212 55 3PZ 0.15384 0.00000 -0.13861 -0.13861 0.02961 56 8 H 1S 0.11545 0.28051 0.00000 -0.28051 -0.08298 57 2S -0.05409 0.00152 0.00000 -0.00152 -0.03109 58 3PX 0.12091 0.13861 0.00000 -0.13861 -0.06793 59 3PY 0.10539 -0.12756 -0.03612 0.00432 -0.01186 60 3PZ 0.07297 0.00432 -0.03612 -0.12756 0.01186 61 9 C 1S -0.00685 0.00000 0.00000 0.00000 -0.01833 62 2S -0.04672 0.00000 0.00000 0.00000 -0.13673 63 2PX -0.03019 -0.09009 0.00000 0.09009 -0.07152 64 2PY 0.03019 -0.09009 0.09009 0.00000 -0.02508 65 2PZ 0.06673 0.00000 0.09009 -0.09009 0.02508 66 3S 0.30260 0.00000 0.00000 0.00000 0.39276 67 3PX 0.36341 0.31300 0.00000 -0.31300 0.42299 68 3PY -0.36341 0.31300 -0.31300 0.00000 -0.18443 69 3PZ -0.22784 0.00000 -0.31300 0.31300 0.18443 70 4XX 0.05176 0.01860 0.00000 -0.01860 -0.00056 71 4YY 0.05176 -0.01860 0.01860 0.00000 0.02951 72 4ZZ -0.08128 0.00000 -0.01860 0.01860 0.02951 73 4XY 0.14529 0.00000 0.25491 -0.25491 -0.17257 74 4XZ 0.20945 -0.25491 0.25491 0.00000 0.17257 75 4YZ -0.20945 -0.25491 0.00000 0.25491 -0.37091 76 10 H 1S -0.11545 -0.28051 0.00000 0.28051 -0.08298 77 2S 0.05409 -0.00152 0.00000 0.00152 -0.03109 78 3PX -0.12091 -0.13861 0.00000 0.13861 -0.06793 79 3PY 0.10539 -0.12756 0.03612 0.00432 0.01186 80 3PZ 0.07297 0.00432 0.03612 -0.12756 -0.01186 81 11 H 1S -0.11545 0.28051 -0.28051 0.00000 0.10655 82 2S 0.05409 0.00152 -0.00152 0.00000 0.00035 83 3PX -0.10539 -0.12756 0.00432 0.03612 -0.11554 84 3PY 0.12091 -0.13861 0.13861 0.00000 0.02961 85 3PZ 0.07297 -0.00432 0.12756 -0.03612 -0.10212 86 12 H 1S 0.32373 0.00000 0.28051 -0.28051 0.10655 87 2S 0.02256 0.00000 0.00152 -0.00152 0.00035 88 3PX -0.07028 -0.03612 -0.00432 0.12756 -0.11554 89 3PY 0.07028 -0.03612 0.12756 -0.00432 0.10212 90 3PZ 0.15384 0.00000 0.13861 -0.13861 -0.02961 91 13 C 1S -0.00685 0.00000 0.00000 0.00000 0.01833 92 2S -0.04672 0.00000 0.00000 0.00000 0.13673 93 2PX 0.03019 0.09009 0.00000 0.09009 -0.07152 94 2PY -0.03019 0.09009 0.09009 0.00000 -0.02508 95 2PZ 0.06673 0.00000 -0.09009 0.09009 -0.02508 96 3S 0.30260 0.00000 0.00000 0.00000 -0.39276 97 3PX -0.36341 -0.31300 0.00000 -0.31300 0.42299 98 3PY 0.36341 -0.31300 -0.31300 0.00000 -0.18443 99 3PZ -0.22784 0.00000 0.31300 -0.31300 -0.18443 100 4XX 0.05176 0.01860 0.00000 0.01860 0.00056 101 4YY 0.05176 -0.01860 -0.01860 0.00000 -0.02951 102 4ZZ -0.08128 0.00000 0.01860 -0.01860 -0.02951 103 4XY 0.14529 0.00000 -0.25491 0.25491 0.17257 104 4XZ -0.20945 0.25491 0.25491 0.00000 0.17257 105 4YZ 0.20945 0.25491 0.00000 0.25491 -0.37091 106 14 H 1S 0.32373 0.00000 -0.28051 0.28051 -0.10655 107 2S 0.02256 0.00000 -0.00152 0.00152 -0.00035 108 3PX 0.07028 0.03612 -0.00432 0.12756 -0.11554 109 3PY -0.07028 0.03612 0.12756 -0.00432 0.10212 110 3PZ 0.15384 0.00000 -0.13861 0.13861 0.02961 111 15 H 1S -0.11545 -0.28051 0.00000 -0.28051 0.08298 112 2S 0.05409 -0.00152 0.00000 -0.00152 0.03109 113 3PX 0.12091 0.13861 0.00000 0.13861 -0.06793 114 3PY -0.10539 0.12756 0.03612 0.00432 0.01186 115 3PZ 0.07297 0.00432 -0.03612 0.12756 0.01186 116 16 H 1S -0.11545 0.28051 0.28051 0.00000 -0.10655 117 2S 0.05409 0.00152 0.00152 0.00000 -0.00035 118 3PX 0.10539 0.12756 0.00432 0.03612 -0.11554 119 3PY -0.12091 0.13861 0.13861 0.00000 0.02961 120 3PZ 0.07297 -0.00432 -0.12756 0.03612 0.10212 121 17 P 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 -0.13732 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.05388 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 0.74363 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.26839 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00820 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.96549 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.14032 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.50770 101 102 103 104 105 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.96570 1.96570 2.14727 2.14727 2.14727 1 1 C 1S 0.01833 0.01833 0.00000 0.00000 0.00000 2 2S 0.13673 0.13673 0.00000 0.00000 0.00000 3 2PX 0.02508 0.02508 -0.02161 -0.02161 0.00000 4 2PY -0.07152 0.02508 0.02161 0.00000 -0.02161 5 2PZ 0.02508 -0.07152 0.00000 0.02161 0.02161 6 3S -0.39276 -0.39276 0.00000 0.00000 0.00000 7 3PX 0.18443 0.18443 0.25858 0.25858 0.00000 8 3PY 0.42299 0.18443 -0.25858 0.00000 0.25858 9 3PZ 0.18443 0.42299 0.00000 -0.25858 -0.25858 10 4XX -0.02951 -0.02951 -0.16196 -0.16196 0.00000 11 4YY 0.00056 -0.02951 0.16196 0.00000 -0.16196 12 4ZZ -0.02951 0.00056 0.00000 0.16196 0.16196 13 4XY -0.17257 -0.37091 0.00000 -0.11889 -0.11889 14 4XZ -0.37091 -0.17257 -0.11889 0.00000 0.11889 15 4YZ -0.17257 -0.17257 0.11889 0.11889 0.00000 16 2 H 1S 0.08298 -0.10655 0.02696 0.00000 -0.02696 17 2S 0.03109 -0.00035 -0.21938 0.00000 0.21938 18 3PX -0.01186 -0.10212 0.07735 -0.13036 -0.20668 19 3PY -0.06793 -0.02961 0.24418 0.00000 -0.24418 20 3PZ -0.01186 -0.11554 0.20668 0.13036 -0.07735 21 3 H 1S -0.10655 0.08298 0.00000 0.02696 0.02696 22 2S -0.00035 0.03109 0.00000 -0.21938 -0.21938 23 3PX -0.10212 -0.01186 -0.13036 0.07735 0.20668 24 3PY -0.11554 -0.01186 0.13036 0.20668 0.07735 25 3PZ -0.02961 -0.06793 0.00000 0.24418 0.24418 26 4 H 1S -0.10655 -0.10655 -0.02696 -0.02696 0.00000 27 2S -0.00035 -0.00035 0.21938 0.21938 0.00000 28 3PX -0.02961 -0.02961 -0.24418 -0.24418 0.00000 29 3PY -0.11554 -0.10212 -0.07735 -0.20668 -0.13036 30 3PZ -0.10212 -0.11554 -0.20668 -0.07735 0.13036 31 5 C 1S -0.01833 0.01833 0.00000 0.00000 0.00000 32 2S -0.13673 0.13673 0.00000 0.00000 0.00000 33 2PX 0.02508 -0.02508 0.02161 -0.02161 0.00000 34 2PY -0.07152 -0.02508 -0.02161 0.00000 -0.02161 35 2PZ -0.02508 -0.07152 0.00000 -0.02161 -0.02161 36 3S 0.39276 -0.39276 0.00000 0.00000 0.00000 37 3PX 0.18443 -0.18443 -0.25858 0.25858 0.00000 38 3PY 0.42299 -0.18443 0.25858 0.00000 0.25858 39 3PZ -0.18443 0.42299 0.00000 0.25858 0.25858 40 4XX 0.02951 -0.02951 -0.16196 0.16196 0.00000 41 4YY -0.00056 -0.02951 0.16196 0.00000 0.16196 42 4ZZ 0.02951 0.00056 0.00000 -0.16196 -0.16196 43 4XY 0.17257 -0.37091 0.00000 0.11889 0.11889 44 4XZ -0.37091 0.17257 0.11889 0.00000 0.11889 45 4YZ -0.17257 0.17257 -0.11889 0.11889 0.00000 46 6 H 1S -0.08298 -0.10655 0.02696 0.00000 0.02696 47 2S -0.03109 -0.00035 -0.21938 0.00000 -0.21938 48 3PX -0.01186 0.10212 -0.07735 -0.13036 -0.20668 49 3PY -0.06793 0.02961 -0.24418 0.00000 -0.24418 50 3PZ 0.01186 -0.11554 0.20668 -0.13036 0.07735 51 7 H 1S 0.10655 0.08298 0.00000 -0.02696 -0.02696 52 2S 0.00035 0.03109 0.00000 0.21938 0.21938 53 3PX -0.10212 0.01186 0.13036 0.07735 0.20668 54 3PY -0.11554 0.01186 -0.13036 0.20668 0.07735 55 3PZ 0.02961 -0.06793 0.00000 -0.24418 -0.24418 56 8 H 1S 0.10655 -0.10655 -0.02696 0.02696 0.00000 57 2S 0.00035 -0.00035 0.21938 -0.21938 0.00000 58 3PX -0.02961 0.02961 0.24418 -0.24418 0.00000 59 3PY -0.11554 0.10212 0.07735 -0.20668 -0.13036 60 3PZ 0.10212 -0.11554 -0.20668 0.07735 -0.13036 61 9 C 1S 0.01833 -0.01833 0.00000 0.00000 0.00000 62 2S 0.13673 -0.13673 0.00000 0.00000 0.00000 63 2PX -0.02508 0.02508 -0.02161 0.02161 0.00000 64 2PY -0.07152 -0.02508 -0.02161 0.00000 0.02161 65 2PZ -0.02508 -0.07152 0.00000 -0.02161 0.02161 66 3S -0.39276 0.39276 0.00000 0.00000 0.00000 67 3PX -0.18443 0.18443 0.25858 -0.25858 0.00000 68 3PY 0.42299 -0.18443 0.25858 0.00000 -0.25858 69 3PZ -0.18443 0.42299 0.00000 0.25858 -0.25858 70 4XX -0.02951 0.02951 0.16196 -0.16196 0.00000 71 4YY 0.00056 0.02951 -0.16196 0.00000 0.16196 72 4ZZ -0.02951 -0.00056 0.00000 0.16196 -0.16196 73 4XY 0.17257 -0.37091 0.00000 0.11889 -0.11889 74 4XZ -0.37091 0.17257 0.11889 0.00000 -0.11889 75 4YZ 0.17257 -0.17257 0.11889 -0.11889 0.00000 76 10 H 1S -0.10655 0.10655 0.02696 -0.02696 0.00000 77 2S -0.00035 0.00035 -0.21938 0.21938 0.00000 78 3PX 0.02961 -0.02961 -0.24418 0.24418 0.00000 79 3PY -0.11554 0.10212 0.07735 -0.20668 0.13036 80 3PZ 0.10212 -0.11554 -0.20668 0.07735 0.13036 81 11 H 1S 0.08298 0.10655 -0.02696 0.00000 0.02696 82 2S 0.03109 0.00035 0.21938 0.00000 -0.21938 83 3PX 0.01186 -0.10212 0.07735 0.13036 -0.20668 84 3PY -0.06793 0.02961 -0.24418 0.00000 0.24418 85 3PZ 0.01186 -0.11554 0.20668 -0.13036 -0.07735 86 12 H 1S -0.10655 -0.08298 0.00000 0.02696 -0.02696 87 2S -0.00035 -0.03109 0.00000 -0.21938 0.21938 88 3PX 0.10212 -0.01186 -0.13036 -0.07735 0.20668 89 3PY -0.11554 0.01186 -0.13036 0.20668 -0.07735 90 3PZ 0.02961 -0.06793 0.00000 -0.24418 0.24418 91 13 C 1S -0.01833 -0.01833 0.00000 0.00000 0.00000 92 2S -0.13673 -0.13673 0.00000 0.00000 0.00000 93 2PX -0.02508 -0.02508 0.02161 0.02161 0.00000 94 2PY -0.07152 0.02508 0.02161 0.00000 0.02161 95 2PZ 0.02508 -0.07152 0.00000 0.02161 -0.02161 96 3S 0.39276 0.39276 0.00000 0.00000 0.00000 97 3PX -0.18443 -0.18443 -0.25858 -0.25858 0.00000 98 3PY 0.42299 0.18443 -0.25858 0.00000 -0.25858 99 3PZ 0.18443 0.42299 0.00000 -0.25858 0.25858 100 4XX 0.02951 0.02951 0.16196 0.16196 0.00000 101 4YY -0.00056 0.02951 -0.16196 0.00000 -0.16196 102 4ZZ 0.02951 -0.00056 0.00000 -0.16196 0.16196 103 4XY -0.17257 -0.37091 0.00000 -0.11889 0.11889 104 4XZ -0.37091 -0.17257 -0.11889 0.00000 -0.11889 105 4YZ 0.17257 0.17257 -0.11889 -0.11889 0.00000 106 14 H 1S 0.10655 -0.08298 0.00000 -0.02696 0.02696 107 2S 0.00035 -0.03109 0.00000 0.21938 -0.21938 108 3PX 0.10212 0.01186 0.13036 -0.07735 0.20668 109 3PY -0.11554 -0.01186 0.13036 0.20668 -0.07735 110 3PZ -0.02961 -0.06793 0.00000 0.24418 -0.24418 111 15 H 1S 0.10655 0.10655 0.02696 0.02696 0.00000 112 2S 0.00035 0.00035 -0.21938 -0.21938 0.00000 113 3PX 0.02961 0.02961 0.24418 0.24418 0.00000 114 3PY -0.11554 -0.10212 -0.07735 -0.20668 0.13036 115 3PZ -0.10212 -0.11554 -0.20668 -0.07735 -0.13036 116 16 H 1S -0.08298 0.10655 -0.02696 0.00000 -0.02696 117 2S -0.03109 0.00035 0.21938 0.00000 0.21938 118 3PX 0.01186 0.10212 -0.07735 0.13036 -0.20668 119 3PY -0.06793 -0.02961 0.24418 0.00000 0.24418 120 3PZ -0.01186 -0.11554 0.20668 0.13036 0.07735 121 17 P 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 -0.13732 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.13732 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 0.74363 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.74363 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00820 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00820 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.50770 0.00000 0.00000 0.00000 138 5XZ 0.50770 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.19178 2.19178 2.19178 2.19480 2.19480 1 1 C 1S 0.01177 0.01177 0.01177 0.00000 0.00000 2 2S 0.22472 0.22472 0.22472 0.00000 0.00000 3 2PX 0.00577 -0.04722 -0.04722 0.01265 -0.05882 4 2PY -0.04722 -0.04722 0.00577 -0.05727 0.01845 5 2PZ -0.04722 0.00577 -0.04722 0.04462 0.04037 6 3S -0.55296 -0.55296 -0.55296 0.00000 0.00000 7 3PX 0.24585 0.13105 0.13105 0.03260 -0.15159 8 3PY 0.13105 0.13105 0.24585 -0.14758 0.04756 9 3PZ 0.13105 0.24585 0.13105 0.11498 0.10403 10 4XX -0.11175 0.01148 0.01148 -0.02977 0.13840 11 4YY 0.01148 0.01148 -0.11175 0.13474 -0.04342 12 4ZZ 0.01148 -0.11175 0.01148 -0.10498 -0.09498 13 4XY -0.16465 0.10492 -0.16465 0.15851 0.14341 14 4XZ -0.16465 -0.16465 0.10492 -0.20345 0.06556 15 4YZ 0.10492 -0.16465 -0.16465 0.04495 -0.20898 16 2 H 1S 0.07535 0.07535 -0.06134 0.09363 -0.03017 17 2S -0.13485 -0.13485 0.20209 -0.21320 0.06870 18 3PX -0.06105 0.20043 -0.17753 0.21572 0.08746 19 3PY 0.13441 0.13441 -0.19753 0.16682 -0.05376 20 3PZ 0.20043 -0.06105 -0.17753 0.12407 -0.19696 21 3 H 1S 0.07535 -0.06134 0.07535 -0.07295 -0.06600 22 2S -0.13485 0.20209 -0.13485 0.16610 0.15028 23 3PX -0.06105 -0.17753 0.20043 -0.23260 -0.00897 24 3PY 0.20043 -0.17753 -0.06105 -0.03212 -0.23055 25 3PZ 0.13441 -0.19753 0.13441 -0.12997 -0.11759 26 4 H 1S -0.06134 0.07535 0.07535 -0.02069 0.09618 27 2S 0.20209 -0.13485 -0.13485 0.04710 -0.21899 28 3PX -0.19753 0.13441 0.13441 -0.03686 0.17135 29 3PY -0.17753 0.20043 -0.06105 0.10853 0.20593 30 3PZ -0.17753 -0.06105 0.20043 -0.18360 0.14309 31 5 C 1S -0.01177 0.01177 -0.01177 0.00000 0.00000 32 2S -0.22472 0.22472 -0.22472 0.00000 0.00000 33 2PX 0.00577 0.04722 -0.04722 -0.01265 0.05882 34 2PY -0.04722 0.04722 0.00577 0.05727 -0.01845 35 2PZ 0.04722 0.00577 0.04722 0.04462 0.04037 36 3S 0.55296 -0.55296 0.55296 0.00000 0.00000 37 3PX 0.24585 -0.13105 0.13105 -0.03260 0.15159 38 3PY 0.13105 -0.13105 0.24585 0.14758 -0.04756 39 3PZ -0.13105 0.24585 -0.13105 0.11498 0.10403 40 4XX 0.11175 0.01148 -0.01148 -0.02977 0.13840 41 4YY -0.01148 0.01148 0.11175 0.13474 -0.04342 42 4ZZ -0.01148 -0.11175 -0.01148 -0.10498 -0.09498 43 4XY 0.16465 0.10492 0.16465 0.15851 0.14341 44 4XZ -0.16465 0.16465 0.10492 0.20345 -0.06556 45 4YZ 0.10492 0.16465 -0.16465 -0.04495 0.20898 46 6 H 1S -0.07535 0.07535 0.06134 0.09363 -0.03017 47 2S 0.13485 -0.13485 -0.20209 -0.21320 0.06870 48 3PX -0.06105 -0.20043 -0.17753 -0.21572 -0.08746 49 3PY 0.13441 -0.13441 -0.19753 -0.16682 0.05376 50 3PZ -0.20043 -0.06105 0.17753 0.12407 -0.19696 51 7 H 1S -0.07535 -0.06134 -0.07535 -0.07295 -0.06600 52 2S 0.13485 0.20209 0.13485 0.16610 0.15028 53 3PX -0.06105 0.17753 0.20043 0.23260 0.00897 54 3PY 0.20043 0.17753 -0.06105 0.03212 0.23055 55 3PZ -0.13441 -0.19753 -0.13441 -0.12997 -0.11759 56 8 H 1S 0.06134 0.07535 -0.07535 -0.02069 0.09618 57 2S -0.20209 -0.13485 0.13485 0.04710 -0.21899 58 3PX -0.19753 -0.13441 0.13441 0.03686 -0.17135 59 3PY -0.17753 -0.20043 -0.06105 -0.10853 -0.20593 60 3PZ 0.17753 -0.06105 -0.20043 -0.18360 0.14309 61 9 C 1S -0.01177 -0.01177 0.01177 0.00000 0.00000 62 2S -0.22472 -0.22472 0.22472 0.00000 0.00000 63 2PX 0.00577 -0.04722 0.04722 -0.01265 0.05882 64 2PY 0.04722 0.04722 0.00577 -0.05727 0.01845 65 2PZ -0.04722 0.00577 0.04722 -0.04462 -0.04037 66 3S 0.55296 0.55296 -0.55296 0.00000 0.00000 67 3PX 0.24585 0.13105 -0.13105 -0.03260 0.15159 68 3PY -0.13105 -0.13105 0.24585 -0.14758 0.04756 69 3PZ 0.13105 0.24585 -0.13105 -0.11498 -0.10403 70 4XX 0.11175 -0.01148 0.01148 -0.02977 0.13840 71 4YY -0.01148 -0.01148 -0.11175 0.13474 -0.04342 72 4ZZ -0.01148 0.11175 0.01148 -0.10498 -0.09498 73 4XY -0.16465 0.10492 0.16465 -0.15851 -0.14341 74 4XZ 0.16465 0.16465 0.10492 -0.20345 0.06556 75 4YZ 0.10492 -0.16465 0.16465 -0.04495 0.20898 76 10 H 1S 0.06134 -0.07535 0.07535 -0.02069 0.09618 77 2S -0.20209 0.13485 -0.13485 0.04710 -0.21899 78 3PX -0.19753 0.13441 -0.13441 0.03686 -0.17135 79 3PY 0.17753 -0.20043 -0.06105 0.10853 0.20593 80 3PZ -0.17753 -0.06105 -0.20043 0.18360 -0.14309 81 11 H 1S -0.07535 -0.07535 -0.06134 0.09363 -0.03017 82 2S 0.13485 0.13485 0.20209 -0.21320 0.06870 83 3PX -0.06105 0.20043 0.17753 -0.21572 -0.08746 84 3PY -0.13441 -0.13441 -0.19753 0.16682 -0.05376 85 3PZ 0.20043 -0.06105 0.17753 -0.12407 0.19696 86 12 H 1S -0.07535 0.06134 0.07535 -0.07295 -0.06600 87 2S 0.13485 -0.20209 -0.13485 0.16610 0.15028 88 3PX -0.06105 -0.17753 -0.20043 0.23260 0.00897 89 3PY -0.20043 0.17753 -0.06105 -0.03212 -0.23055 90 3PZ 0.13441 -0.19753 -0.13441 0.12997 0.11759 91 13 C 1S 0.01177 -0.01177 -0.01177 0.00000 0.00000 92 2S 0.22472 -0.22472 -0.22472 0.00000 0.00000 93 2PX 0.00577 0.04722 0.04722 0.01265 -0.05882 94 2PY 0.04722 -0.04722 0.00577 0.05727 -0.01845 95 2PZ 0.04722 0.00577 -0.04722 -0.04462 -0.04037 96 3S -0.55296 0.55296 0.55296 0.00000 0.00000 97 3PX 0.24585 -0.13105 -0.13105 0.03260 -0.15159 98 3PY -0.13105 0.13105 0.24585 0.14758 -0.04756 99 3PZ -0.13105 0.24585 0.13105 -0.11498 -0.10403 100 4XX -0.11175 -0.01148 -0.01148 -0.02977 0.13840 101 4YY 0.01148 -0.01148 0.11175 0.13474 -0.04342 102 4ZZ 0.01148 0.11175 -0.01148 -0.10498 -0.09498 103 4XY 0.16465 0.10492 -0.16465 -0.15851 -0.14341 104 4XZ 0.16465 -0.16465 0.10492 0.20345 -0.06556 105 4YZ 0.10492 0.16465 0.16465 0.04495 -0.20898 106 14 H 1S 0.07535 0.06134 -0.07535 -0.07295 -0.06600 107 2S -0.13485 -0.20209 0.13485 0.16610 0.15028 108 3PX -0.06105 0.17753 -0.20043 -0.23260 -0.00897 109 3PY -0.20043 -0.17753 -0.06105 0.03212 0.23055 110 3PZ -0.13441 -0.19753 0.13441 0.12997 0.11759 111 15 H 1S -0.06134 -0.07535 -0.07535 -0.02069 0.09618 112 2S 0.20209 0.13485 0.13485 0.04710 -0.21899 113 3PX -0.19753 -0.13441 -0.13441 -0.03686 0.17135 114 3PY 0.17753 0.20043 -0.06105 -0.10853 -0.20593 115 3PZ 0.17753 -0.06105 0.20043 0.18360 -0.14309 116 16 H 1S 0.07535 -0.07535 0.06134 0.09363 -0.03017 117 2S -0.13485 0.13485 -0.20209 -0.21320 0.06870 118 3PX -0.06105 -0.20043 0.17753 0.21572 0.08746 119 3PY -0.13441 0.13441 -0.19753 -0.16682 0.05376 120 3PZ -0.20043 -0.06105 -0.17753 -0.12407 0.19696 121 17 P 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 0.00108 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00108 0.00000 0.00000 125 2PZ 0.00000 0.00108 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.03676 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.03676 0.00000 0.00000 129 3PZ 0.00000 0.03676 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.84288 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.84288 0.00000 0.00000 133 4PZ 0.00000 0.84288 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.05967 0.27744 135 5YY 0.00000 0.00000 0.00000 0.27010 -0.08704 136 5ZZ 0.00000 0.00000 0.00000 -0.21043 -0.19039 137 5XY 0.00000 0.32368 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.32368 0.00000 0.00000 139 5YZ 0.32368 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 2.41866 2.47410 2.47410 2.47410 2.61140 1 1 C 1S -0.00100 0.00153 0.00153 0.00153 0.00000 2 2S -0.11948 -0.10278 -0.10278 -0.10278 0.00000 3 2PX 0.03571 0.02705 -0.01180 -0.01180 -0.00259 4 2PY 0.03571 -0.01180 -0.01180 0.02705 0.02808 5 2PZ 0.03571 -0.01180 0.02705 -0.01180 -0.02549 6 3S 0.26374 0.02447 0.02447 0.02447 0.00000 7 3PX 0.11711 -0.28859 -0.18580 -0.18580 -0.00772 8 3PY 0.11711 -0.18580 -0.18580 -0.28859 0.08370 9 3PZ 0.11711 -0.18580 -0.28859 -0.18580 -0.07598 10 4XX 0.02959 0.08717 -0.02338 -0.02338 -0.03436 11 4YY 0.02959 -0.02338 -0.02338 0.08717 0.37269 12 4ZZ 0.02959 -0.02338 0.08717 -0.02338 -0.33832 13 4XY 0.15904 -0.14961 -0.16092 -0.14961 -0.05846 14 4XZ 0.15904 -0.14961 -0.14961 -0.16092 0.06439 15 4YZ 0.15904 -0.16092 -0.14961 -0.14961 -0.00594 16 2 H 1S -0.01300 -0.02482 -0.02482 -0.02844 0.00108 17 2S -0.08107 0.13737 0.13737 0.03757 0.06780 18 3PX -0.10923 0.09135 0.11789 0.14290 -0.04071 19 3PY -0.26702 0.22880 0.22880 0.32912 0.16876 20 3PZ -0.10923 0.11789 0.09135 0.14290 0.17260 21 3 H 1S -0.01300 -0.02482 -0.02844 -0.02482 -0.00098 22 2S -0.08107 0.13737 0.03757 0.13737 -0.06155 23 3PX -0.10923 0.09135 0.14290 0.11789 0.08296 24 3PY -0.10923 0.11789 0.14290 0.09135 -0.20269 25 3PZ -0.26702 0.22880 0.32912 0.22880 -0.15320 26 4 H 1S -0.01300 -0.02844 -0.02482 -0.02482 -0.00010 27 2S -0.08107 0.03757 0.13737 0.13737 -0.00625 28 3PX -0.26702 0.32912 0.22880 0.22880 -0.01556 29 3PY -0.10923 0.14290 0.11789 0.09135 -0.25556 30 3PZ -0.10923 0.14290 0.09135 0.11789 0.24339 31 5 C 1S -0.00100 -0.00153 0.00153 -0.00153 0.00000 32 2S -0.11948 0.10278 -0.10278 0.10278 0.00000 33 2PX -0.03571 0.02705 0.01180 -0.01180 0.00259 34 2PY -0.03571 -0.01180 0.01180 0.02705 -0.02808 35 2PZ 0.03571 0.01180 0.02705 0.01180 -0.02549 36 3S 0.26374 -0.02447 0.02447 -0.02447 0.00000 37 3PX -0.11711 -0.28859 0.18580 -0.18580 0.00772 38 3PY -0.11711 -0.18580 0.18580 -0.28859 -0.08370 39 3PZ 0.11711 0.18580 -0.28859 0.18580 -0.07598 40 4XX 0.02959 -0.08717 -0.02338 0.02338 -0.03436 41 4YY 0.02959 0.02338 -0.02338 -0.08717 0.37269 42 4ZZ 0.02959 0.02338 0.08717 0.02338 -0.33832 43 4XY 0.15904 0.14961 -0.16092 0.14961 -0.05846 44 4XZ -0.15904 -0.14961 0.14961 -0.16092 -0.06439 45 4YZ -0.15904 -0.16092 0.14961 -0.14961 0.00594 46 6 H 1S -0.01300 0.02482 -0.02482 0.02844 0.00108 47 2S -0.08107 -0.13737 0.13737 -0.03757 0.06780 48 3PX 0.10923 0.09135 -0.11789 0.14290 0.04071 49 3PY 0.26702 0.22880 -0.22880 0.32912 -0.16876 50 3PZ -0.10923 -0.11789 0.09135 -0.14290 0.17260 51 7 H 1S -0.01300 0.02482 -0.02844 0.02482 -0.00098 52 2S -0.08107 -0.13737 0.03757 -0.13737 -0.06155 53 3PX 0.10923 0.09135 -0.14290 0.11789 -0.08296 54 3PY 0.10923 0.11789 -0.14290 0.09135 0.20269 55 3PZ -0.26702 -0.22880 0.32912 -0.22880 -0.15320 56 8 H 1S -0.01300 0.02844 -0.02482 0.02482 -0.00010 57 2S -0.08107 -0.03757 0.13737 -0.13737 -0.00625 58 3PX 0.26702 0.32912 -0.22880 0.22880 0.01556 59 3PY 0.10923 0.14290 -0.11789 0.09135 0.25556 60 3PZ -0.10923 -0.14290 0.09135 -0.11789 0.24339 61 9 C 1S -0.00100 -0.00153 -0.00153 0.00153 0.00000 62 2S -0.11948 0.10278 0.10278 -0.10278 0.00000 63 2PX -0.03571 0.02705 -0.01180 0.01180 0.00259 64 2PY 0.03571 0.01180 0.01180 0.02705 0.02808 65 2PZ -0.03571 -0.01180 0.02705 0.01180 0.02549 66 3S 0.26374 -0.02447 -0.02447 0.02447 0.00000 67 3PX -0.11711 -0.28859 -0.18580 0.18580 0.00772 68 3PY 0.11711 0.18580 0.18580 -0.28859 0.08370 69 3PZ -0.11711 -0.18580 -0.28859 0.18580 0.07598 70 4XX 0.02959 -0.08717 0.02338 -0.02338 -0.03436 71 4YY 0.02959 0.02338 0.02338 0.08717 0.37269 72 4ZZ 0.02959 0.02338 -0.08717 -0.02338 -0.33832 73 4XY -0.15904 -0.14961 -0.16092 0.14961 0.05846 74 4XZ 0.15904 0.14961 0.14961 -0.16092 0.06439 75 4YZ -0.15904 -0.16092 -0.14961 0.14961 0.00594 76 10 H 1S -0.01300 0.02844 0.02482 -0.02482 -0.00010 77 2S -0.08107 -0.03757 -0.13737 0.13737 -0.00625 78 3PX 0.26702 0.32912 0.22880 -0.22880 0.01556 79 3PY -0.10923 -0.14290 -0.11789 0.09135 -0.25556 80 3PZ 0.10923 0.14290 0.09135 -0.11789 -0.24339 81 11 H 1S -0.01300 0.02482 0.02482 -0.02844 0.00108 82 2S -0.08107 -0.13737 -0.13737 0.03757 0.06780 83 3PX 0.10923 0.09135 0.11789 -0.14290 0.04071 84 3PY -0.26702 -0.22880 -0.22880 0.32912 0.16876 85 3PZ 0.10923 0.11789 0.09135 -0.14290 -0.17260 86 12 H 1S -0.01300 0.02482 0.02844 -0.02482 -0.00098 87 2S -0.08107 -0.13737 -0.03757 0.13737 -0.06155 88 3PX 0.10923 0.09135 0.14290 -0.11789 -0.08296 89 3PY -0.10923 -0.11789 -0.14290 0.09135 -0.20269 90 3PZ 0.26702 0.22880 0.32912 -0.22880 0.15320 91 13 C 1S -0.00100 0.00153 -0.00153 -0.00153 0.00000 92 2S -0.11948 -0.10278 0.10278 0.10278 0.00000 93 2PX 0.03571 0.02705 0.01180 0.01180 -0.00259 94 2PY -0.03571 0.01180 -0.01180 0.02705 -0.02808 95 2PZ -0.03571 0.01180 0.02705 -0.01180 0.02549 96 3S 0.26374 0.02447 -0.02447 -0.02447 0.00000 97 3PX 0.11711 -0.28859 0.18580 0.18580 -0.00772 98 3PY -0.11711 0.18580 -0.18580 -0.28859 -0.08370 99 3PZ -0.11711 0.18580 -0.28859 -0.18580 0.07598 100 4XX 0.02959 0.08717 0.02338 0.02338 -0.03436 101 4YY 0.02959 -0.02338 0.02338 -0.08717 0.37269 102 4ZZ 0.02959 -0.02338 -0.08717 0.02338 -0.33832 103 4XY -0.15904 0.14961 -0.16092 -0.14961 0.05846 104 4XZ -0.15904 0.14961 -0.14961 -0.16092 -0.06439 105 4YZ 0.15904 -0.16092 0.14961 0.14961 -0.00594 106 14 H 1S -0.01300 -0.02482 0.02844 0.02482 -0.00098 107 2S -0.08107 0.13737 -0.03757 -0.13737 -0.06155 108 3PX -0.10923 0.09135 -0.14290 -0.11789 0.08296 109 3PY 0.10923 -0.11789 0.14290 0.09135 0.20269 110 3PZ 0.26702 -0.22880 0.32912 0.22880 0.15320 111 15 H 1S -0.01300 -0.02844 0.02482 0.02482 -0.00010 112 2S -0.08107 0.03757 -0.13737 -0.13737 -0.00625 113 3PX -0.26702 0.32912 -0.22880 -0.22880 -0.01556 114 3PY 0.10923 -0.14290 0.11789 0.09135 0.25556 115 3PZ 0.10923 -0.14290 0.09135 0.11789 -0.24339 116 16 H 1S -0.01300 -0.02482 0.02482 0.02844 0.00108 117 2S -0.08107 0.13737 -0.13737 -0.03757 0.06780 118 3PX -0.10923 0.09135 -0.11789 -0.14290 -0.04071 119 3PY 0.26702 -0.22880 0.22880 0.32912 -0.16876 120 3PZ 0.10923 -0.11789 0.09135 0.14290 -0.17260 121 17 P 1S 0.00374 0.00000 0.00000 0.00000 0.00000 122 2S 0.02229 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00721 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.00721 0.00000 125 2PZ 0.00000 0.00000 -0.00721 0.00000 0.00000 126 3S 0.27691 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.05908 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.05908 0.00000 129 3PZ 0.00000 0.00000 -0.05908 0.00000 0.00000 130 4S -0.04162 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 -0.22957 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.22957 0.00000 133 4PZ 0.00000 0.00000 -0.22957 0.00000 0.00000 134 5XX -0.06107 0.00000 0.00000 0.00000 -0.00602 135 5YY -0.06107 0.00000 0.00000 0.00000 0.06533 136 5ZZ -0.06107 0.00000 0.00000 0.00000 -0.05931 137 5XY 0.00000 0.00000 0.00245 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00245 0.00000 139 5YZ 0.00000 0.00245 0.00000 0.00000 0.00000 116 117 118 119 120 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 2.61140 2.65371 2.65371 2.65371 2.67383 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01077 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05642 3 2PX 0.03092 -0.02399 -0.02399 0.00000 -0.00682 4 2PY -0.01322 0.00000 0.02399 -0.02399 -0.00682 5 2PZ -0.01770 0.02399 0.00000 0.02399 0.00316 6 3S 0.00000 0.00000 0.00000 0.00000 -0.18636 7 3PX 0.09219 0.26270 0.26270 0.00000 0.17453 8 3PY -0.03941 0.00000 -0.26270 0.26270 0.17453 9 3PZ -0.05278 -0.26270 0.00000 -0.26270 -0.26631 10 4XX 0.41050 0.31684 0.31684 0.00000 0.20204 11 4YY -0.17549 0.00000 -0.31684 0.31684 0.20204 12 4ZZ -0.23501 -0.31684 0.00000 -0.31684 -0.35524 13 4XY -0.04061 -0.09587 0.00000 -0.09587 -0.09396 14 4XZ -0.03032 0.00000 -0.09587 0.09587 0.01202 15 4YZ 0.07093 0.09587 0.09587 0.00000 0.01202 16 2 H 1S -0.00051 0.00000 -0.00924 0.00924 0.03019 17 2S -0.03193 0.00000 -0.18147 0.18147 0.02845 18 3PX -0.25755 -0.28747 -0.20282 -0.08593 -0.18337 19 3PY -0.07947 0.00000 -0.10411 0.10411 0.14366 20 3PZ 0.19544 0.28747 0.08593 0.20282 0.27263 21 3 H 1S -0.00068 -0.00924 0.00000 -0.00924 -0.03818 22 2S -0.04275 -0.18147 0.00000 -0.18147 -0.12734 23 3PX -0.24719 -0.20282 -0.28747 0.08593 -0.07830 24 3PY 0.16403 0.08593 0.28747 -0.20282 -0.07830 25 3PZ -0.10642 -0.10411 0.00000 -0.10411 -0.12850 26 4 H 1S 0.00119 0.00924 0.00924 0.00000 0.03019 27 2S 0.07468 0.18147 0.18147 0.00000 0.02845 28 3PX 0.18589 0.10411 0.10411 0.00000 0.14366 29 3PY 0.05175 -0.08593 0.20282 -0.28747 -0.18337 30 3PZ 0.09352 0.20282 -0.08593 0.28747 0.27263 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.01077 32 2S 0.00000 0.00000 0.00000 0.00000 -0.05642 33 2PX -0.03092 -0.02399 0.02399 0.00000 0.00682 34 2PY 0.01322 0.00000 -0.02399 -0.02399 0.00682 35 2PZ -0.01770 -0.02399 0.00000 -0.02399 0.00316 36 3S 0.00000 0.00000 0.00000 0.00000 -0.18636 37 3PX -0.09219 0.26270 -0.26270 0.00000 -0.17453 38 3PY 0.03941 0.00000 0.26270 0.26270 -0.17453 39 3PZ -0.05278 0.26270 0.00000 0.26270 -0.26631 40 4XX 0.41050 -0.31684 0.31684 0.00000 0.20204 41 4YY -0.17549 0.00000 -0.31684 -0.31684 0.20204 42 4ZZ -0.23501 0.31684 0.00000 0.31684 -0.35524 43 4XY -0.04061 0.09587 0.00000 0.09587 -0.09396 44 4XZ 0.03032 0.00000 0.09587 0.09587 -0.01202 45 4YZ -0.07093 0.09587 -0.09587 0.00000 -0.01202 46 6 H 1S -0.00051 0.00000 -0.00924 -0.00924 0.03019 47 2S -0.03193 0.00000 -0.18147 -0.18147 0.02845 48 3PX 0.25755 -0.28747 0.20282 -0.08593 0.18337 49 3PY 0.07947 0.00000 0.10411 0.10411 -0.14366 50 3PZ 0.19544 -0.28747 0.08593 -0.20282 0.27263 51 7 H 1S -0.00068 0.00924 0.00000 0.00924 -0.03818 52 2S -0.04275 0.18147 0.00000 0.18147 -0.12734 53 3PX 0.24719 -0.20282 0.28747 0.08593 0.07830 54 3PY -0.16403 0.08593 -0.28747 -0.20282 0.07830 55 3PZ -0.10642 0.10411 0.00000 0.10411 -0.12850 56 8 H 1S 0.00119 -0.00924 0.00924 0.00000 0.03019 57 2S 0.07468 -0.18147 0.18147 0.00000 0.02845 58 3PX -0.18589 0.10411 -0.10411 0.00000 -0.14366 59 3PY -0.05175 -0.08593 -0.20282 -0.28747 0.18337 60 3PZ 0.09352 -0.20282 -0.08593 -0.28747 0.27263 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01077 62 2S 0.00000 0.00000 0.00000 0.00000 0.05642 63 2PX -0.03092 0.02399 -0.02399 0.00000 -0.00682 64 2PY -0.01322 0.00000 -0.02399 0.02399 0.00682 65 2PZ 0.01770 -0.02399 0.00000 0.02399 0.00316 66 3S 0.00000 0.00000 0.00000 0.00000 0.18636 67 3PX -0.09219 -0.26270 0.26270 0.00000 0.17453 68 3PY -0.03941 0.00000 0.26270 -0.26270 -0.17453 69 3PZ 0.05278 0.26270 0.00000 -0.26270 -0.26631 70 4XX 0.41050 0.31684 -0.31684 0.00000 -0.20204 71 4YY -0.17549 0.00000 0.31684 -0.31684 -0.20204 72 4ZZ -0.23501 -0.31684 0.00000 0.31684 0.35524 73 4XY 0.04061 0.09587 0.00000 -0.09587 -0.09396 74 4XZ -0.03032 0.00000 0.09587 -0.09587 -0.01202 75 4YZ -0.07093 -0.09587 0.09587 0.00000 0.01202 76 10 H 1S 0.00119 0.00924 -0.00924 0.00000 -0.03019 77 2S 0.07468 0.18147 -0.18147 0.00000 -0.02845 78 3PX -0.18589 -0.10411 0.10411 0.00000 0.14366 79 3PY 0.05175 -0.08593 -0.20282 0.28747 0.18337 80 3PZ -0.09352 -0.20282 -0.08593 0.28747 0.27263 81 11 H 1S -0.00051 0.00000 0.00924 -0.00924 -0.03019 82 2S -0.03193 0.00000 0.18147 -0.18147 -0.02845 83 3PX 0.25755 0.28747 -0.20282 -0.08593 -0.18337 84 3PY -0.07947 0.00000 0.10411 -0.10411 -0.14366 85 3PZ -0.19544 -0.28747 0.08593 0.20282 0.27263 86 12 H 1S -0.00068 -0.00924 0.00000 0.00924 0.03818 87 2S -0.04275 -0.18147 0.00000 0.18147 0.12734 88 3PX 0.24719 0.20282 -0.28747 0.08593 -0.07830 89 3PY 0.16403 0.08593 -0.28747 0.20282 0.07830 90 3PZ 0.10642 0.10411 0.00000 -0.10411 -0.12850 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01077 92 2S 0.00000 0.00000 0.00000 0.00000 0.05642 93 2PX 0.03092 0.02399 0.02399 0.00000 0.00682 94 2PY 0.01322 0.00000 0.02399 0.02399 -0.00682 95 2PZ 0.01770 0.02399 0.00000 -0.02399 0.00316 96 3S 0.00000 0.00000 0.00000 0.00000 0.18636 97 3PX 0.09219 -0.26270 -0.26270 0.00000 -0.17453 98 3PY 0.03941 0.00000 -0.26270 -0.26270 0.17453 99 3PZ 0.05278 -0.26270 0.00000 0.26270 -0.26631 100 4XX 0.41050 -0.31684 -0.31684 0.00000 -0.20204 101 4YY -0.17549 0.00000 0.31684 0.31684 -0.20204 102 4ZZ -0.23501 0.31684 0.00000 -0.31684 0.35524 103 4XY 0.04061 -0.09587 0.00000 0.09587 -0.09396 104 4XZ 0.03032 0.00000 -0.09587 -0.09587 0.01202 105 4YZ 0.07093 -0.09587 -0.09587 0.00000 -0.01202 106 14 H 1S -0.00068 0.00924 0.00000 -0.00924 0.03818 107 2S -0.04275 0.18147 0.00000 -0.18147 0.12734 108 3PX -0.24719 0.20282 0.28747 0.08593 0.07830 109 3PY -0.16403 0.08593 0.28747 0.20282 -0.07830 110 3PZ 0.10642 -0.10411 0.00000 0.10411 -0.12850 111 15 H 1S 0.00119 -0.00924 -0.00924 0.00000 -0.03019 112 2S 0.07468 -0.18147 -0.18147 0.00000 -0.02845 113 3PX 0.18589 -0.10411 -0.10411 0.00000 -0.14366 114 3PY -0.05175 -0.08593 0.20282 0.28747 -0.18337 115 3PZ -0.09352 0.20282 -0.08593 -0.28747 0.27263 116 16 H 1S -0.00051 0.00000 0.00924 0.00924 -0.03019 117 2S -0.03193 0.00000 0.18147 0.18147 -0.02845 118 3PX -0.25755 0.28747 0.20282 -0.08593 0.18337 119 3PY 0.07947 0.00000 -0.10411 -0.10411 0.14366 120 3PZ -0.19544 0.28747 0.08593 -0.20282 0.27263 121 17 P 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 0.01675 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 -0.09908 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.74841 134 5XX 0.07196 0.00000 0.00000 0.00000 0.00000 135 5YY -0.03076 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.04120 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.11320 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 2.67383 2.67383 2.95840 3.00677 3.00677 1 1 C 1S 0.01077 0.01077 -0.07190 -0.06498 -0.06498 2 2S -0.05642 -0.05642 0.66662 0.50587 0.50587 3 2PX 0.00316 -0.00682 0.09764 0.12345 0.09738 4 2PY -0.00682 0.00316 0.09764 0.12345 0.12345 5 2PZ -0.00682 -0.00682 0.09764 0.09738 0.12345 6 3S -0.18636 -0.18636 0.12343 0.43623 0.43623 7 3PX -0.26631 0.17453 0.20363 0.19283 0.09858 8 3PY 0.17453 -0.26631 0.20363 0.19283 0.19283 9 3PZ 0.17453 0.17453 0.20363 0.09858 0.19283 10 4XX -0.35524 0.20204 -0.11678 -0.06159 -0.08762 11 4YY 0.20204 -0.35524 -0.11678 -0.06159 -0.06159 12 4ZZ 0.20204 0.20204 -0.11678 -0.08762 -0.06159 13 4XY 0.01202 0.01202 -0.12921 -0.15047 -0.17625 14 4XZ 0.01202 -0.09396 -0.12921 -0.17625 -0.17625 15 4YZ -0.09396 0.01202 -0.12921 -0.17625 -0.15047 16 2 H 1S 0.03019 -0.03818 -0.13155 -0.14512 -0.14512 17 2S 0.02845 -0.12734 -0.22595 -0.24856 -0.24856 18 3PX 0.27263 -0.07830 0.20921 0.19692 0.22751 19 3PY 0.14366 -0.12850 -0.20657 -0.19977 -0.19977 20 3PZ -0.18337 -0.07830 0.20921 0.22751 0.19692 21 3 H 1S 0.03019 0.03019 -0.13155 -0.18341 -0.14512 22 2S 0.02845 0.02845 -0.22595 -0.26227 -0.24856 23 3PX 0.27263 -0.18337 0.20921 0.22147 0.22751 24 3PY -0.18337 0.27263 0.20921 0.22147 0.19692 25 3PZ 0.14366 0.14366 -0.20657 -0.25600 -0.19977 26 4 H 1S -0.03818 0.03019 -0.13155 -0.14512 -0.18341 27 2S -0.12734 0.02845 -0.22595 -0.24856 -0.26227 28 3PX -0.12850 0.14366 -0.20657 -0.19977 -0.25600 29 3PY -0.07830 0.27263 0.20921 0.19692 0.22147 30 3PZ -0.07830 -0.18337 0.20921 0.22751 0.22147 31 5 C 1S -0.01077 -0.01077 -0.07190 -0.06498 0.06498 32 2S 0.05642 0.05642 0.66662 0.50587 -0.50587 33 2PX 0.00316 -0.00682 -0.09764 -0.12345 0.09738 34 2PY -0.00682 0.00316 -0.09764 -0.12345 0.12345 35 2PZ 0.00682 0.00682 0.09764 0.09738 -0.12345 36 3S 0.18636 0.18636 0.12343 0.43623 -0.43623 37 3PX -0.26631 0.17453 -0.20363 -0.19283 0.09858 38 3PY 0.17453 -0.26631 -0.20363 -0.19283 0.19283 39 3PZ -0.17453 -0.17453 0.20363 0.09858 -0.19283 40 4XX 0.35524 -0.20204 -0.11678 -0.06159 0.08762 41 4YY -0.20204 0.35524 -0.11678 -0.06159 0.06159 42 4ZZ -0.20204 -0.20204 -0.11678 -0.08762 0.06159 43 4XY -0.01202 -0.01202 -0.12921 -0.15047 0.17625 44 4XZ 0.01202 -0.09396 0.12921 0.17625 -0.17625 45 4YZ -0.09396 0.01202 0.12921 0.17625 -0.15047 46 6 H 1S -0.03019 0.03818 -0.13155 -0.14512 0.14512 47 2S -0.02845 0.12734 -0.22595 -0.24856 0.24856 48 3PX 0.27263 -0.07830 -0.20921 -0.19692 0.22751 49 3PY 0.14366 -0.12850 0.20657 0.19977 -0.19977 50 3PZ 0.18337 0.07830 0.20921 0.22751 -0.19692 51 7 H 1S -0.03019 -0.03019 -0.13155 -0.18341 0.14512 52 2S -0.02845 -0.02845 -0.22595 -0.26227 0.24856 53 3PX 0.27263 -0.18337 -0.20921 -0.22147 0.22751 54 3PY -0.18337 0.27263 -0.20921 -0.22147 0.19692 55 3PZ -0.14366 -0.14366 -0.20657 -0.25600 0.19977 56 8 H 1S 0.03818 -0.03019 -0.13155 -0.14512 0.18341 57 2S 0.12734 -0.02845 -0.22595 -0.24856 0.26227 58 3PX -0.12850 0.14366 0.20657 0.19977 -0.25600 59 3PY -0.07830 0.27263 -0.20921 -0.19692 0.22147 60 3PZ 0.07830 0.18337 0.20921 0.22751 -0.22147 61 9 C 1S -0.01077 0.01077 -0.07190 0.06498 0.06498 62 2S 0.05642 -0.05642 0.66662 -0.50587 -0.50587 63 2PX 0.00316 0.00682 -0.09764 0.12345 0.09738 64 2PY 0.00682 0.00316 0.09764 -0.12345 -0.12345 65 2PZ -0.00682 0.00682 -0.09764 0.09738 0.12345 66 3S 0.18636 -0.18636 0.12343 -0.43623 -0.43623 67 3PX -0.26631 -0.17453 -0.20363 0.19283 0.09858 68 3PY -0.17453 -0.26631 0.20363 -0.19283 -0.19283 69 3PZ 0.17453 -0.17453 -0.20363 0.09858 0.19283 70 4XX 0.35524 0.20204 -0.11678 0.06159 0.08762 71 4YY -0.20204 -0.35524 -0.11678 0.06159 0.06159 72 4ZZ -0.20204 0.20204 -0.11678 0.08762 0.06159 73 4XY 0.01202 -0.01202 0.12921 -0.15047 -0.17625 74 4XZ -0.01202 -0.09396 -0.12921 0.17625 0.17625 75 4YZ -0.09396 -0.01202 0.12921 -0.17625 -0.15047 76 10 H 1S 0.03818 0.03019 -0.13155 0.14512 0.18341 77 2S 0.12734 0.02845 -0.22595 0.24856 0.26227 78 3PX -0.12850 -0.14366 0.20657 -0.19977 -0.25600 79 3PY 0.07830 0.27263 0.20921 -0.19692 -0.22147 80 3PZ -0.07830 0.18337 -0.20921 0.22751 0.22147 81 11 H 1S -0.03019 -0.03818 -0.13155 0.14512 0.14512 82 2S -0.02845 -0.12734 -0.22595 0.24856 0.24856 83 3PX 0.27263 0.07830 -0.20921 0.19692 0.22751 84 3PY -0.14366 -0.12850 -0.20657 0.19977 0.19977 85 3PZ -0.18337 0.07830 -0.20921 0.22751 0.19692 86 12 H 1S -0.03019 0.03019 -0.13155 0.18341 0.14512 87 2S -0.02845 0.02845 -0.22595 0.26227 0.24856 88 3PX 0.27263 0.18337 -0.20921 0.22147 0.22751 89 3PY 0.18337 0.27263 0.20921 -0.22147 -0.19692 90 3PZ 0.14366 -0.14366 0.20657 -0.25600 -0.19977 91 13 C 1S 0.01077 -0.01077 -0.07190 0.06498 -0.06498 92 2S -0.05642 0.05642 0.66662 -0.50587 0.50587 93 2PX 0.00316 0.00682 0.09764 -0.12345 0.09738 94 2PY 0.00682 0.00316 -0.09764 0.12345 -0.12345 95 2PZ 0.00682 -0.00682 -0.09764 0.09738 -0.12345 96 3S -0.18636 0.18636 0.12343 -0.43623 0.43623 97 3PX -0.26631 -0.17453 0.20363 -0.19283 0.09858 98 3PY -0.17453 -0.26631 -0.20363 0.19283 -0.19283 99 3PZ -0.17453 0.17453 -0.20363 0.09858 -0.19283 100 4XX -0.35524 -0.20204 -0.11678 0.06159 -0.08762 101 4YY 0.20204 0.35524 -0.11678 0.06159 -0.06159 102 4ZZ 0.20204 -0.20204 -0.11678 0.08762 -0.06159 103 4XY -0.01202 0.01202 0.12921 -0.15047 0.17625 104 4XZ -0.01202 -0.09396 0.12921 -0.17625 0.17625 105 4YZ -0.09396 -0.01202 -0.12921 0.17625 -0.15047 106 14 H 1S 0.03019 -0.03019 -0.13155 0.18341 -0.14512 107 2S 0.02845 -0.02845 -0.22595 0.26227 -0.24856 108 3PX 0.27263 0.18337 0.20921 -0.22147 0.22751 109 3PY 0.18337 0.27263 -0.20921 0.22147 -0.19692 110 3PZ -0.14366 0.14366 0.20657 -0.25600 0.19977 111 15 H 1S -0.03818 -0.03019 -0.13155 0.14512 -0.18341 112 2S -0.12734 -0.02845 -0.22595 0.24856 -0.26227 113 3PX -0.12850 -0.14366 -0.20657 0.19977 -0.25600 114 3PY 0.07830 0.27263 -0.20921 0.19692 -0.22147 115 3PZ 0.07830 -0.18337 -0.20921 0.22751 -0.22147 116 16 H 1S 0.03019 0.03818 -0.13155 0.14512 -0.14512 117 2S 0.02845 0.12734 -0.22595 0.24856 -0.24856 118 3PX 0.27263 0.07830 0.20921 -0.19692 0.22751 119 3PY -0.14366 -0.12850 0.20657 -0.19977 0.19977 120 3PZ 0.18337 -0.07830 -0.20921 0.22751 -0.19692 121 17 P 1S 0.00000 0.00000 0.02202 0.00000 0.00000 122 2S 0.00000 0.00000 -0.15061 0.00000 0.00000 123 2PX 0.01675 0.00000 0.00000 0.00000 -0.02695 124 2PY 0.00000 0.01675 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.02695 0.00000 126 3S 0.00000 0.00000 0.71265 0.00000 0.00000 127 3PX -0.09908 0.00000 0.00000 0.00000 0.12524 128 3PY 0.00000 -0.09908 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.12524 0.00000 130 4S 0.00000 0.00000 1.34597 0.00000 0.00000 131 4PX 0.74841 0.00000 0.00000 0.00000 0.40715 132 4PY 0.00000 0.74841 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.40715 0.00000 134 5XX 0.00000 0.00000 -0.37650 0.00000 0.00000 135 5YY 0.00000 0.00000 -0.37650 0.00000 0.00000 136 5ZZ 0.00000 0.00000 -0.37650 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.17232 0.00000 138 5XZ 0.00000 0.11320 0.00000 0.00000 0.00000 139 5YZ 0.11320 0.00000 0.00000 0.00000 0.17232 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 3.00677 3.22440 3.22440 3.22440 3.24318 1 1 C 1S -0.06498 0.00321 0.00321 0.00321 0.00000 2 2S 0.50587 -0.11213 -0.11213 -0.11213 0.00000 3 2PX 0.12345 -0.36433 0.18188 0.18188 0.17085 4 2PY 0.09738 0.18188 -0.36433 0.18188 -0.36910 5 2PZ 0.12345 0.18188 0.18188 -0.36433 0.19825 6 3S 0.43623 0.07737 0.07737 0.07737 0.00000 7 3PX 0.19283 -0.30475 0.08663 0.08663 0.10345 8 3PY 0.09858 0.08663 -0.30475 0.08663 -0.22349 9 3PZ 0.19283 0.08663 0.08663 -0.30475 0.12004 10 4XX -0.06159 0.02382 0.02674 0.02674 0.00406 11 4YY -0.08762 0.02674 0.02382 0.02674 -0.00877 12 4ZZ -0.06159 0.02674 0.02674 0.02382 0.00471 13 4XY -0.17625 -0.22653 -0.22653 0.49018 -0.26041 14 4XZ -0.15047 -0.22653 0.49018 -0.22653 0.48482 15 4YZ -0.17625 0.49018 -0.22653 -0.22653 -0.22441 16 2 H 1S -0.18341 0.19134 -0.40286 0.19134 -0.37398 17 2S -0.26227 0.15239 -0.26330 0.15239 -0.28794 18 3PX 0.22147 -0.16410 0.33174 -0.17655 0.33418 19 3PY -0.25600 0.17852 -0.30684 0.17852 -0.32899 20 3PZ 0.22147 -0.17655 0.33174 -0.16410 0.33449 21 3 H 1S -0.14512 0.19134 0.19134 -0.40286 0.20087 22 2S -0.24856 0.15239 0.15239 -0.26330 0.15466 23 3PX 0.19692 -0.16410 -0.17655 0.33174 -0.17649 24 3PY 0.22751 -0.17655 -0.16410 0.33174 -0.18267 25 3PZ -0.19977 0.17852 0.17852 -0.30684 0.17671 26 4 H 1S -0.14512 -0.40286 0.19134 0.19134 0.17311 27 2S -0.24856 -0.26330 0.15239 0.15239 0.13328 28 3PX -0.19977 -0.30684 0.17852 0.17852 0.15228 29 3PY 0.22751 0.33174 -0.16410 -0.17655 -0.15800 30 3PZ 0.19692 0.33174 -0.17655 -0.16410 -0.15151 31 5 C 1S 0.06498 -0.00321 -0.00321 0.00321 0.00000 32 2S -0.50587 0.11213 0.11213 -0.11213 0.00000 33 2PX 0.12345 -0.36433 0.18188 -0.18188 -0.17085 34 2PY 0.09738 0.18188 -0.36433 -0.18188 0.36910 35 2PZ -0.12345 -0.18188 -0.18188 -0.36433 0.19825 36 3S -0.43623 -0.07737 -0.07737 0.07737 0.00000 37 3PX 0.19283 -0.30475 0.08663 -0.08663 -0.10345 38 3PY 0.09858 0.08663 -0.30475 -0.08663 0.22349 39 3PZ -0.19283 -0.08663 -0.08663 -0.30475 0.12004 40 4XX 0.06159 -0.02382 -0.02674 0.02674 0.00406 41 4YY 0.08762 -0.02674 -0.02382 0.02674 -0.00877 42 4ZZ 0.06159 -0.02674 -0.02674 0.02382 0.00471 43 4XY 0.17625 0.22653 0.22653 0.49018 -0.26041 44 4XZ -0.15047 -0.22653 0.49018 0.22653 -0.48482 45 4YZ -0.17625 0.49018 -0.22653 0.22653 0.22441 46 6 H 1S 0.18341 -0.19134 0.40286 0.19134 -0.37398 47 2S 0.26227 -0.15239 0.26330 0.15239 -0.28794 48 3PX 0.22147 -0.16410 0.33174 0.17655 -0.33418 49 3PY -0.25600 0.17852 -0.30684 -0.17852 0.32899 50 3PZ -0.22147 0.17655 -0.33174 -0.16410 0.33449 51 7 H 1S 0.14512 -0.19134 -0.19134 -0.40286 0.20087 52 2S 0.24856 -0.15239 -0.15239 -0.26330 0.15466 53 3PX 0.19692 -0.16410 -0.17655 -0.33174 0.17649 54 3PY 0.22751 -0.17655 -0.16410 -0.33174 0.18267 55 3PZ 0.19977 -0.17852 -0.17852 -0.30684 0.17671 56 8 H 1S 0.14512 0.40286 -0.19134 0.19134 0.17311 57 2S 0.24856 0.26330 -0.15239 0.15239 0.13328 58 3PX -0.19977 -0.30684 0.17852 -0.17852 -0.15228 59 3PY 0.22751 0.33174 -0.16410 0.17655 0.15800 60 3PZ -0.19692 -0.33174 0.17655 -0.16410 -0.15151 61 9 C 1S -0.06498 -0.00321 0.00321 -0.00321 0.00000 62 2S 0.50587 0.11213 -0.11213 0.11213 0.00000 63 2PX -0.12345 -0.36433 -0.18188 0.18188 -0.17085 64 2PY 0.09738 -0.18188 -0.36433 -0.18188 -0.36910 65 2PZ -0.12345 0.18188 -0.18188 -0.36433 -0.19825 66 3S 0.43623 -0.07737 0.07737 -0.07737 0.00000 67 3PX -0.19283 -0.30475 -0.08663 0.08663 -0.10345 68 3PY 0.09858 -0.08663 -0.30475 -0.08663 -0.22349 69 3PZ -0.19283 0.08663 -0.08663 -0.30475 -0.12004 70 4XX -0.06159 -0.02382 0.02674 -0.02674 0.00406 71 4YY -0.08762 -0.02674 0.02382 -0.02674 -0.00877 72 4ZZ -0.06159 -0.02674 0.02674 -0.02382 0.00471 73 4XY 0.17625 -0.22653 0.22653 0.49018 0.26041 74 4XZ -0.15047 0.22653 0.49018 0.22653 0.48482 75 4YZ 0.17625 0.49018 0.22653 -0.22653 0.22441 76 10 H 1S -0.14512 0.40286 0.19134 -0.19134 0.17311 77 2S -0.24856 0.26330 0.15239 -0.15239 0.13328 78 3PX 0.19977 -0.30684 -0.17852 0.17852 -0.15228 79 3PY 0.22751 -0.33174 -0.16410 0.17655 -0.15800 80 3PZ -0.19692 0.33174 0.17655 -0.16410 0.15151 81 11 H 1S -0.18341 -0.19134 -0.40286 -0.19134 -0.37398 82 2S -0.26227 -0.15239 -0.26330 -0.15239 -0.28794 83 3PX -0.22147 -0.16410 -0.33174 -0.17655 -0.33418 84 3PY -0.25600 -0.17852 -0.30684 -0.17852 -0.32899 85 3PZ -0.22147 -0.17655 -0.33174 -0.16410 -0.33449 86 12 H 1S -0.14512 -0.19134 0.19134 0.40286 0.20087 87 2S -0.24856 -0.15239 0.15239 0.26330 0.15466 88 3PX -0.19692 -0.16410 0.17655 0.33174 0.17649 89 3PY 0.22751 0.17655 -0.16410 -0.33174 -0.18267 90 3PZ 0.19977 0.17852 -0.17852 -0.30684 -0.17671 91 13 C 1S 0.06498 0.00321 -0.00321 -0.00321 0.00000 92 2S -0.50587 -0.11213 0.11213 0.11213 0.00000 93 2PX -0.12345 -0.36433 -0.18188 -0.18188 0.17085 94 2PY 0.09738 -0.18188 -0.36433 0.18188 0.36910 95 2PZ 0.12345 -0.18188 0.18188 -0.36433 -0.19825 96 3S -0.43623 0.07737 -0.07737 -0.07737 0.00000 97 3PX -0.19283 -0.30475 -0.08663 -0.08663 0.10345 98 3PY 0.09858 -0.08663 -0.30475 0.08663 0.22349 99 3PZ 0.19283 -0.08663 0.08663 -0.30475 -0.12004 100 4XX 0.06159 0.02382 -0.02674 -0.02674 0.00406 101 4YY 0.08762 0.02674 -0.02382 -0.02674 -0.00877 102 4ZZ 0.06159 0.02674 -0.02674 -0.02382 0.00471 103 4XY -0.17625 0.22653 -0.22653 0.49018 0.26041 104 4XZ -0.15047 0.22653 0.49018 -0.22653 -0.48482 105 4YZ 0.17625 0.49018 0.22653 0.22653 -0.22441 106 14 H 1S 0.14512 0.19134 -0.19134 0.40286 0.20087 107 2S 0.24856 0.15239 -0.15239 0.26330 0.15466 108 3PX -0.19692 -0.16410 0.17655 -0.33174 -0.17649 109 3PY 0.22751 0.17655 -0.16410 0.33174 0.18267 110 3PZ -0.19977 -0.17852 0.17852 -0.30684 -0.17671 111 15 H 1S 0.14512 -0.40286 -0.19134 -0.19134 0.17311 112 2S 0.24856 -0.26330 -0.15239 -0.15239 0.13328 113 3PX 0.19977 -0.30684 -0.17852 -0.17852 0.15228 114 3PY 0.22751 -0.33174 -0.16410 -0.17655 0.15800 115 3PZ 0.19692 -0.33174 -0.17655 -0.16410 0.15151 116 16 H 1S 0.18341 0.19134 0.40286 -0.19134 -0.37398 117 2S 0.26227 0.15239 0.26330 -0.15239 -0.28794 118 3PX -0.22147 -0.16410 -0.33174 0.17655 0.33418 119 3PY -0.25600 -0.17852 -0.30684 0.17852 0.32899 120 3PZ 0.22147 0.17655 0.33174 -0.16410 -0.33449 121 17 P 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 0.00498 0.00000 0.00000 0.00000 124 2PY -0.02695 0.00000 0.00498 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00498 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.01277 0.00000 0.00000 0.00000 128 3PY 0.12524 0.00000 -0.01277 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.01277 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 -0.01847 0.00000 0.00000 0.00000 132 4PY 0.40715 0.00000 -0.01847 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 -0.01847 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00131 135 5YY 0.00000 0.00000 0.00000 0.00000 -0.00284 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00152 137 5XY 0.00000 0.00000 0.00000 -0.08266 0.00000 138 5XZ 0.17232 0.00000 -0.08266 0.00000 0.00000 139 5YZ 0.00000 -0.08266 0.00000 0.00000 0.00000 131 132 133 134 135 (E)--V (T1)--V (T1)--V (T1)--V (A1)--V Eigenvalues -- 3.24318 3.25126 3.25126 3.25126 3.35000 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03115 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04311 3 2PX -0.32756 0.30094 0.00000 0.30094 -0.03759 4 2PY 0.01582 -0.30094 0.30094 0.00000 -0.03759 5 2PZ 0.31173 0.00000 -0.30094 -0.30094 -0.03759 6 3S 0.00000 0.00000 0.00000 0.00000 0.18792 7 3PX -0.19834 0.33861 0.00000 0.33861 -0.12771 8 3PY 0.00958 -0.33861 0.33861 0.00000 -0.12771 9 3PZ 0.18876 0.00000 -0.33861 -0.33861 -0.12771 10 4XX -0.00778 0.01068 0.00000 0.01068 -0.07293 11 4YY 0.00038 -0.01068 0.01068 0.00000 -0.07293 12 4ZZ 0.00740 0.00000 -0.01068 -0.01068 -0.07293 13 4XY -0.40947 0.00000 0.41112 0.41112 0.13839 14 4XZ -0.02078 0.41112 -0.41112 0.00000 0.13839 15 4YZ 0.43026 -0.41112 0.00000 -0.41112 0.13839 16 2 H 1S 0.01603 -0.35347 0.35347 0.00000 0.06609 17 2S 0.01234 -0.32935 0.32935 0.00000 0.04729 18 3PX -0.01799 0.27878 -0.31042 -0.03325 -0.03023 19 3PY 0.01410 -0.28120 0.28120 0.00000 0.06707 20 3PZ -0.01068 0.31042 -0.27878 0.03325 -0.03023 21 3 H 1S 0.31586 0.00000 -0.35347 -0.35347 0.06609 22 2S 0.24319 0.00000 -0.32935 -0.32935 0.04729 23 3PX -0.28434 -0.03325 0.31042 0.27878 -0.03023 24 3PY -0.28041 0.03325 0.27878 0.31042 -0.03023 25 3PZ 0.27786 0.00000 -0.28120 -0.28120 0.06707 26 4 H 1S -0.33189 0.35347 0.00000 0.35347 0.06609 27 2S -0.25553 0.32935 0.00000 0.32935 0.04729 28 3PX -0.29197 0.28120 0.00000 0.28120 0.06707 29 3PY 0.29502 -0.27878 -0.03325 -0.31042 -0.03023 30 3PZ 0.29840 -0.31042 0.03325 -0.27878 -0.03023 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03115 32 2S 0.00000 0.00000 0.00000 0.00000 -0.04311 33 2PX 0.32756 -0.30094 0.00000 0.30094 0.03759 34 2PY -0.01582 0.30094 0.30094 0.00000 0.03759 35 2PZ 0.31173 0.00000 0.30094 0.30094 -0.03759 36 3S 0.00000 0.00000 0.00000 0.00000 0.18792 37 3PX 0.19834 -0.33861 0.00000 0.33861 0.12771 38 3PY -0.00958 0.33861 0.33861 0.00000 0.12771 39 3PZ 0.18876 0.00000 0.33861 0.33861 -0.12771 40 4XX -0.00778 0.01068 0.00000 -0.01068 -0.07293 41 4YY 0.00038 -0.01068 -0.01068 0.00000 -0.07293 42 4ZZ 0.00740 0.00000 0.01068 0.01068 -0.07293 43 4XY -0.40947 0.00000 -0.41112 -0.41112 0.13839 44 4XZ 0.02078 -0.41112 -0.41112 0.00000 -0.13839 45 4YZ -0.43026 0.41112 0.00000 -0.41112 -0.13839 46 6 H 1S 0.01603 -0.35347 -0.35347 0.00000 0.06609 47 2S 0.01234 -0.32935 -0.32935 0.00000 0.04729 48 3PX 0.01799 -0.27878 -0.31042 -0.03325 0.03023 49 3PY -0.01410 0.28120 0.28120 0.00000 -0.06707 50 3PZ -0.01068 0.31042 0.27878 -0.03325 -0.03023 51 7 H 1S 0.31586 0.00000 0.35347 0.35347 0.06609 52 2S 0.24319 0.00000 0.32935 0.32935 0.04729 53 3PX 0.28434 0.03325 0.31042 0.27878 0.03023 54 3PY 0.28041 -0.03325 0.27878 0.31042 0.03023 55 3PZ 0.27786 0.00000 0.28120 0.28120 0.06707 56 8 H 1S -0.33189 0.35347 0.00000 -0.35347 0.06609 57 2S -0.25553 0.32935 0.00000 -0.32935 0.04729 58 3PX 0.29197 -0.28120 0.00000 0.28120 -0.06707 59 3PY -0.29502 0.27878 -0.03325 -0.31042 0.03023 60 3PZ 0.29840 -0.31042 -0.03325 0.27878 -0.03023 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03115 62 2S 0.00000 0.00000 0.00000 0.00000 -0.04311 63 2PX 0.32756 0.30094 0.00000 -0.30094 0.03759 64 2PY 0.01582 0.30094 -0.30094 0.00000 -0.03759 65 2PZ -0.31173 0.00000 -0.30094 0.30094 0.03759 66 3S 0.00000 0.00000 0.00000 0.00000 0.18792 67 3PX 0.19834 0.33861 0.00000 -0.33861 0.12771 68 3PY 0.00958 0.33861 -0.33861 0.00000 -0.12771 69 3PZ -0.18876 0.00000 -0.33861 0.33861 0.12771 70 4XX -0.00778 -0.01068 0.00000 0.01068 -0.07293 71 4YY 0.00038 0.01068 -0.01068 0.00000 -0.07293 72 4ZZ 0.00740 0.00000 0.01068 -0.01068 -0.07293 73 4XY 0.40947 0.00000 0.41112 -0.41112 -0.13839 74 4XZ -0.02078 -0.41112 0.41112 0.00000 0.13839 75 4YZ -0.43026 -0.41112 0.00000 0.41112 -0.13839 76 10 H 1S -0.33189 -0.35347 0.00000 0.35347 0.06609 77 2S -0.25553 -0.32935 0.00000 0.32935 0.04729 78 3PX 0.29197 0.28120 0.00000 -0.28120 -0.06707 79 3PY 0.29502 0.27878 0.03325 -0.31042 -0.03023 80 3PZ -0.29840 -0.31042 0.03325 0.27878 0.03023 81 11 H 1S 0.01603 0.35347 -0.35347 0.00000 0.06609 82 2S 0.01234 0.32935 -0.32935 0.00000 0.04729 83 3PX 0.01799 0.27878 -0.31042 0.03325 0.03023 84 3PY 0.01410 0.28120 -0.28120 0.00000 0.06707 85 3PZ 0.01068 0.31042 -0.27878 -0.03325 0.03023 86 12 H 1S 0.31586 0.00000 0.35347 -0.35347 0.06609 87 2S 0.24319 0.00000 0.32935 -0.32935 0.04729 88 3PX 0.28434 -0.03325 0.31042 -0.27878 0.03023 89 3PY -0.28041 -0.03325 -0.27878 0.31042 -0.03023 90 3PZ -0.27786 0.00000 -0.28120 0.28120 -0.06707 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03115 92 2S 0.00000 0.00000 0.00000 0.00000 -0.04311 93 2PX -0.32756 -0.30094 0.00000 -0.30094 -0.03759 94 2PY -0.01582 -0.30094 -0.30094 0.00000 0.03759 95 2PZ -0.31173 0.00000 0.30094 -0.30094 0.03759 96 3S 0.00000 0.00000 0.00000 0.00000 0.18792 97 3PX -0.19834 -0.33861 0.00000 -0.33861 -0.12771 98 3PY -0.00958 -0.33861 -0.33861 0.00000 0.12771 99 3PZ -0.18876 0.00000 0.33861 -0.33861 0.12771 100 4XX -0.00778 -0.01068 0.00000 -0.01068 -0.07293 101 4YY 0.00038 0.01068 0.01068 0.00000 -0.07293 102 4ZZ 0.00740 0.00000 -0.01068 0.01068 -0.07293 103 4XY 0.40947 0.00000 -0.41112 0.41112 -0.13839 104 4XZ 0.02078 0.41112 0.41112 0.00000 -0.13839 105 4YZ 0.43026 0.41112 0.00000 0.41112 0.13839 106 14 H 1S 0.31586 0.00000 -0.35347 0.35347 0.06609 107 2S 0.24319 0.00000 -0.32935 0.32935 0.04729 108 3PX -0.28434 0.03325 0.31042 -0.27878 -0.03023 109 3PY 0.28041 0.03325 -0.27878 0.31042 0.03023 110 3PZ -0.27786 0.00000 0.28120 -0.28120 -0.06707 111 15 H 1S -0.33189 -0.35347 0.00000 -0.35347 0.06609 112 2S -0.25553 -0.32935 0.00000 -0.32935 0.04729 113 3PX -0.29197 -0.28120 0.00000 -0.28120 0.06707 114 3PY -0.29502 -0.27878 0.03325 -0.31042 0.03023 115 3PZ -0.29840 -0.31042 -0.03325 -0.27878 0.03023 116 16 H 1S 0.01603 0.35347 0.35347 0.00000 0.06609 117 2S 0.01234 0.32935 0.32935 0.00000 0.04729 118 3PX -0.01799 -0.27878 -0.31042 0.03325 -0.03023 119 3PY -0.01410 -0.28120 -0.28120 0.00000 -0.06707 120 3PZ 0.01068 0.31042 0.27878 0.03325 0.03023 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.16242 122 2S 0.00000 0.00000 0.00000 0.00000 -0.63328 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 7.05314 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 4S 0.00000 0.00000 0.00000 0.00000 -1.27092 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX -0.00252 0.00000 0.00000 0.00000 -2.98912 135 5YY 0.00012 0.00000 0.00000 0.00000 -2.98912 136 5ZZ 0.00240 0.00000 0.00000 0.00000 -2.98912 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 4.26257 4.27357 4.27357 4.27357 1 1 C 1S 0.25156 -0.24760 -0.24760 -0.24760 2 2S -1.25009 1.33624 1.33624 1.33624 3 2PX 0.04657 -0.03743 -0.03640 -0.03743 4 2PY 0.04657 -0.03743 -0.03743 -0.03640 5 2PZ 0.04657 -0.03640 -0.03743 -0.03743 6 3S -1.65851 1.23148 1.23148 1.23148 7 3PX 0.31622 -0.08458 -0.16383 -0.08458 8 3PY 0.31622 -0.08458 -0.08458 -0.16383 9 3PZ 0.31622 -0.16383 -0.08458 -0.08458 10 4XX 1.00817 -1.01264 -1.03220 -1.01264 11 4YY 1.00817 -1.01264 -1.01264 -1.03220 12 4ZZ 1.00817 -1.03220 -1.01264 -1.01264 13 4XY -0.08803 0.08007 0.06302 0.06302 14 4XZ -0.08803 0.06302 0.06302 0.08007 15 4YZ -0.08803 0.06302 0.08007 0.06302 16 2 H 1S -0.11557 0.12968 0.12968 0.12232 17 2S 0.01786 -0.07672 -0.07672 -0.26039 18 3PX 0.11693 -0.11947 -0.09679 -0.07186 19 3PY -0.10932 0.11508 0.11508 0.12126 20 3PZ 0.11693 -0.09679 -0.11947 -0.07186 21 3 H 1S -0.11557 0.12232 0.12968 0.12968 22 2S 0.01786 -0.26039 -0.07672 -0.07672 23 3PX 0.11693 -0.07186 -0.09679 -0.11947 24 3PY 0.11693 -0.07186 -0.11947 -0.09679 25 3PZ -0.10932 0.12126 0.11508 0.11508 26 4 H 1S -0.11557 0.12968 0.12232 0.12968 27 2S 0.01786 -0.07672 -0.26039 -0.07672 28 3PX -0.10932 0.11508 0.12126 0.11508 29 3PY 0.11693 -0.11947 -0.07186 -0.09679 30 3PZ 0.11693 -0.09679 -0.07186 -0.11947 31 5 C 1S 0.25156 -0.24760 0.24760 0.24760 32 2S -1.25009 1.33624 -1.33624 -1.33624 33 2PX -0.04657 0.03743 -0.03640 -0.03743 34 2PY -0.04657 0.03743 -0.03743 -0.03640 35 2PZ 0.04657 -0.03640 0.03743 0.03743 36 3S -1.65851 1.23148 -1.23148 -1.23148 37 3PX -0.31622 0.08458 -0.16383 -0.08458 38 3PY -0.31622 0.08458 -0.08458 -0.16383 39 3PZ 0.31622 -0.16383 0.08458 0.08458 40 4XX 1.00817 -1.01264 1.03220 1.01264 41 4YY 1.00817 -1.01264 1.01264 1.03220 42 4ZZ 1.00817 -1.03220 1.01264 1.01264 43 4XY -0.08803 0.08007 -0.06302 -0.06302 44 4XZ 0.08803 -0.06302 0.06302 0.08007 45 4YZ 0.08803 -0.06302 0.08007 0.06302 46 6 H 1S -0.11557 0.12968 -0.12968 -0.12232 47 2S 0.01786 -0.07672 0.07672 0.26039 48 3PX -0.11693 0.11947 -0.09679 -0.07186 49 3PY 0.10932 -0.11508 0.11508 0.12126 50 3PZ 0.11693 -0.09679 0.11947 0.07186 51 7 H 1S -0.11557 0.12232 -0.12968 -0.12968 52 2S 0.01786 -0.26039 0.07672 0.07672 53 3PX -0.11693 0.07186 -0.09679 -0.11947 54 3PY -0.11693 0.07186 -0.11947 -0.09679 55 3PZ -0.10932 0.12126 -0.11508 -0.11508 56 8 H 1S -0.11557 0.12968 -0.12232 -0.12968 57 2S 0.01786 -0.07672 0.26039 0.07672 58 3PX 0.10932 -0.11508 0.12126 0.11508 59 3PY -0.11693 0.11947 -0.07186 -0.09679 60 3PZ 0.11693 -0.09679 0.07186 0.11947 61 9 C 1S 0.25156 0.24760 0.24760 -0.24760 62 2S -1.25009 -1.33624 -1.33624 1.33624 63 2PX -0.04657 -0.03743 -0.03640 0.03743 64 2PY 0.04657 0.03743 0.03743 -0.03640 65 2PZ -0.04657 -0.03640 -0.03743 0.03743 66 3S -1.65851 -1.23148 -1.23148 1.23148 67 3PX -0.31622 -0.08458 -0.16383 0.08458 68 3PY 0.31622 0.08458 0.08458 -0.16383 69 3PZ -0.31622 -0.16383 -0.08458 0.08458 70 4XX 1.00817 1.01264 1.03220 -1.01264 71 4YY 1.00817 1.01264 1.01264 -1.03220 72 4ZZ 1.00817 1.03220 1.01264 -1.01264 73 4XY 0.08803 0.08007 0.06302 -0.06302 74 4XZ -0.08803 -0.06302 -0.06302 0.08007 75 4YZ 0.08803 0.06302 0.08007 -0.06302 76 10 H 1S -0.11557 -0.12968 -0.12232 0.12968 77 2S 0.01786 0.07672 0.26039 -0.07672 78 3PX 0.10932 0.11508 0.12126 -0.11508 79 3PY 0.11693 0.11947 0.07186 -0.09679 80 3PZ -0.11693 -0.09679 -0.07186 0.11947 81 11 H 1S -0.11557 -0.12968 -0.12968 0.12232 82 2S 0.01786 0.07672 0.07672 -0.26039 83 3PX -0.11693 -0.11947 -0.09679 0.07186 84 3PY -0.10932 -0.11508 -0.11508 0.12126 85 3PZ -0.11693 -0.09679 -0.11947 0.07186 86 12 H 1S -0.11557 -0.12232 -0.12968 0.12968 87 2S 0.01786 0.26039 0.07672 -0.07672 88 3PX -0.11693 -0.07186 -0.09679 0.11947 89 3PY 0.11693 0.07186 0.11947 -0.09679 90 3PZ 0.10932 0.12126 0.11508 -0.11508 91 13 C 1S 0.25156 0.24760 -0.24760 0.24760 92 2S -1.25009 -1.33624 1.33624 -1.33624 93 2PX 0.04657 0.03743 -0.03640 0.03743 94 2PY -0.04657 -0.03743 0.03743 -0.03640 95 2PZ -0.04657 -0.03640 0.03743 -0.03743 96 3S -1.65851 -1.23148 1.23148 -1.23148 97 3PX 0.31622 0.08458 -0.16383 0.08458 98 3PY -0.31622 -0.08458 0.08458 -0.16383 99 3PZ -0.31622 -0.16383 0.08458 -0.08458 100 4XX 1.00817 1.01264 -1.03220 1.01264 101 4YY 1.00817 1.01264 -1.01264 1.03220 102 4ZZ 1.00817 1.03220 -1.01264 1.01264 103 4XY 0.08803 0.08007 -0.06302 0.06302 104 4XZ 0.08803 0.06302 -0.06302 0.08007 105 4YZ -0.08803 -0.06302 0.08007 -0.06302 106 14 H 1S -0.11557 -0.12232 0.12968 -0.12968 107 2S 0.01786 0.26039 -0.07672 0.07672 108 3PX 0.11693 0.07186 -0.09679 0.11947 109 3PY -0.11693 -0.07186 0.11947 -0.09679 110 3PZ 0.10932 0.12126 -0.11508 0.11508 111 15 H 1S -0.11557 -0.12968 0.12232 -0.12968 112 2S 0.01786 0.07672 -0.26039 0.07672 113 3PX -0.10932 -0.11508 0.12126 -0.11508 114 3PY -0.11693 -0.11947 0.07186 -0.09679 115 3PZ -0.11693 -0.09679 0.07186 -0.11947 116 16 H 1S -0.11557 -0.12968 0.12968 -0.12232 117 2S 0.01786 0.07672 -0.07672 0.26039 118 3PX 0.11693 0.11947 -0.09679 0.07186 119 3PY 0.10932 0.11508 -0.11508 0.12126 120 3PZ -0.11693 -0.09679 0.11947 -0.07186 121 17 P 1S 0.01514 0.00000 0.00000 0.00000 122 2S -0.15076 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.01422 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.01422 125 2PZ 0.00000 -0.01422 0.00000 0.00000 126 3S 0.62481 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.10039 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.10039 129 3PZ 0.00000 -0.10039 0.00000 0.00000 130 4S 3.34651 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.54431 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.54431 133 4PZ 0.00000 -0.54431 0.00000 0.00000 134 5XX -0.41894 0.00000 0.00000 0.00000 135 5YY -0.41894 0.00000 0.00000 0.00000 136 5ZZ -0.41894 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00087 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00087 139 5YZ 0.00000 0.00000 0.00087 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05229 2 2S -0.05465 0.30133 3 2PX -0.00424 0.00788 0.39850 4 2PY -0.00424 0.00788 -0.01570 0.39850 5 2PZ -0.00424 0.00788 -0.01570 -0.01570 0.39850 6 3S -0.18914 0.29756 -0.01076 -0.01076 -0.01076 7 3PX 0.00697 -0.00828 0.18837 -0.01035 -0.01035 8 3PY 0.00697 -0.00828 -0.01035 0.18837 -0.01035 9 3PZ 0.00697 -0.00828 -0.01035 -0.01035 0.18837 10 4XX -0.01492 -0.00666 -0.00492 0.00105 0.00105 11 4YY -0.01492 -0.00666 0.00105 -0.00492 0.00105 12 4ZZ -0.01492 -0.00666 0.00105 0.00105 -0.00492 13 4XY -0.00042 0.00015 0.00022 0.00022 -0.01793 14 4XZ -0.00042 0.00015 0.00022 -0.01793 0.00022 15 4YZ -0.00042 0.00015 -0.01793 0.00022 0.00022 16 2 H 1S -0.05686 0.10900 0.15166 -0.15432 0.15166 17 2S -0.01380 0.03387 0.11354 -0.10362 0.11354 18 3PX 0.00343 -0.00613 0.00191 0.00533 -0.00533 19 3PY -0.00334 0.00576 0.00458 0.00376 0.00458 20 3PZ 0.00343 -0.00613 -0.00533 0.00533 0.00191 21 3 H 1S -0.05686 0.10900 0.15166 0.15166 -0.15432 22 2S -0.01380 0.03387 0.11354 0.11354 -0.10362 23 3PX 0.00343 -0.00613 0.00191 -0.00533 0.00533 24 3PY 0.00343 -0.00613 -0.00533 0.00191 0.00533 25 3PZ -0.00334 0.00576 0.00458 0.00458 0.00376 26 4 H 1S -0.05686 0.10900 -0.15432 0.15166 0.15166 27 2S -0.01380 0.03387 -0.10362 0.11354 0.11354 28 3PX -0.00334 0.00576 0.00376 0.00458 0.00458 29 3PY 0.00343 -0.00613 0.00533 0.00191 -0.00533 30 3PZ 0.00343 -0.00613 0.00533 -0.00533 0.00191 31 5 C 1S -0.00213 0.00488 -0.00919 -0.00919 0.00107 32 2S 0.00488 -0.00949 0.01744 0.01744 0.00148 33 2PX 0.00919 -0.01744 0.02825 0.03836 0.00798 34 2PY 0.00919 -0.01744 0.03836 0.02825 0.00798 35 2PZ 0.00107 0.00148 -0.00798 -0.00798 -0.00246 36 3S 0.00375 -0.01094 0.04901 0.04901 -0.03188 37 3PX 0.00311 -0.00738 0.01007 0.03863 -0.00204 38 3PY 0.00311 -0.00738 0.03863 0.01007 -0.00204 39 3PZ 0.00256 -0.00115 -0.01401 -0.01401 0.00893 40 4XX -0.00031 0.00052 -0.00143 -0.00167 -0.00010 41 4YY -0.00031 0.00052 -0.00167 -0.00143 -0.00010 42 4ZZ -0.00005 0.00014 0.00101 0.00101 0.00149 43 4XY -0.00068 0.00091 -0.00251 -0.00251 -0.00121 44 4XZ -0.00048 0.00104 -0.00213 -0.00206 -0.00019 45 4YZ -0.00048 0.00104 -0.00206 -0.00213 -0.00019 46 6 H 1S 0.00239 -0.00332 0.00886 0.00383 0.00121 47 2S -0.00117 0.00104 0.00328 0.01074 0.00152 48 3PX 0.00004 -0.00024 0.00049 0.00082 0.00029 49 3PY 0.00003 -0.00011 -0.00004 0.00040 0.00051 50 3PZ -0.00004 0.00019 -0.00028 -0.00033 0.00004 51 7 H 1S -0.00687 0.01144 -0.02303 -0.02303 -0.00746 52 2S -0.00593 0.01102 -0.03105 -0.03105 -0.01122 53 3PX 0.00016 -0.00026 0.00063 0.00048 0.00021 54 3PY 0.00016 -0.00026 0.00048 0.00063 0.00021 55 3PZ -0.00023 0.00039 -0.00091 -0.00091 -0.00067 56 8 H 1S 0.00239 -0.00332 0.00383 0.00886 0.00121 57 2S -0.00117 0.00104 0.01074 0.00328 0.00152 58 3PX 0.00003 -0.00011 0.00040 -0.00004 0.00051 59 3PY 0.00004 -0.00024 0.00082 0.00049 0.00029 60 3PZ -0.00004 0.00019 -0.00033 -0.00028 0.00004 61 9 C 1S -0.00213 0.00488 -0.00919 0.00107 -0.00919 62 2S 0.00488 -0.00949 0.01744 0.00148 0.01744 63 2PX 0.00919 -0.01744 0.02825 0.00798 0.03836 64 2PY 0.00107 0.00148 -0.00798 -0.00246 -0.00798 65 2PZ 0.00919 -0.01744 0.03836 0.00798 0.02825 66 3S 0.00375 -0.01094 0.04901 -0.03188 0.04901 67 3PX 0.00311 -0.00738 0.01007 -0.00204 0.03863 68 3PY 0.00256 -0.00115 -0.01401 0.00893 -0.01401 69 3PZ 0.00311 -0.00738 0.03863 -0.00204 0.01007 70 4XX -0.00031 0.00052 -0.00143 -0.00010 -0.00167 71 4YY -0.00005 0.00014 0.00101 0.00149 0.00101 72 4ZZ -0.00031 0.00052 -0.00167 -0.00010 -0.00143 73 4XY -0.00048 0.00104 -0.00213 -0.00019 -0.00206 74 4XZ -0.00068 0.00091 -0.00251 -0.00121 -0.00251 75 4YZ -0.00048 0.00104 -0.00206 -0.00019 -0.00213 76 10 H 1S 0.00239 -0.00332 0.00383 0.00121 0.00886 77 2S -0.00117 0.00104 0.01074 0.00152 0.00328 78 3PX 0.00003 -0.00011 0.00040 0.00051 -0.00004 79 3PY -0.00004 0.00019 -0.00033 0.00004 -0.00028 80 3PZ 0.00004 -0.00024 0.00082 0.00029 0.00049 81 11 H 1S -0.00687 0.01144 -0.02303 -0.00746 -0.02303 82 2S -0.00593 0.01102 -0.03105 -0.01122 -0.03105 83 3PX 0.00016 -0.00026 0.00063 0.00021 0.00048 84 3PY -0.00023 0.00039 -0.00091 -0.00067 -0.00091 85 3PZ 0.00016 -0.00026 0.00048 0.00021 0.00063 86 12 H 1S 0.00239 -0.00332 0.00886 0.00121 0.00383 87 2S -0.00117 0.00104 0.00328 0.00152 0.01074 88 3PX 0.00004 -0.00024 0.00049 0.00029 0.00082 89 3PY -0.00004 0.00019 -0.00028 0.00004 -0.00033 90 3PZ 0.00003 -0.00011 -0.00004 0.00051 0.00040 91 13 C 1S -0.00213 0.00488 0.00107 -0.00919 -0.00919 92 2S 0.00488 -0.00949 0.00148 0.01744 0.01744 93 2PX 0.00107 0.00148 -0.00246 -0.00798 -0.00798 94 2PY 0.00919 -0.01744 0.00798 0.02825 0.03836 95 2PZ 0.00919 -0.01744 0.00798 0.03836 0.02825 96 3S 0.00375 -0.01094 -0.03188 0.04901 0.04901 97 3PX 0.00256 -0.00115 0.00893 -0.01401 -0.01401 98 3PY 0.00311 -0.00738 -0.00204 0.01007 0.03863 99 3PZ 0.00311 -0.00738 -0.00204 0.03863 0.01007 100 4XX -0.00005 0.00014 0.00149 0.00101 0.00101 101 4YY -0.00031 0.00052 -0.00010 -0.00143 -0.00167 102 4ZZ -0.00031 0.00052 -0.00010 -0.00167 -0.00143 103 4XY -0.00048 0.00104 -0.00019 -0.00213 -0.00206 104 4XZ -0.00048 0.00104 -0.00019 -0.00206 -0.00213 105 4YZ -0.00068 0.00091 -0.00121 -0.00251 -0.00251 106 14 H 1S 0.00239 -0.00332 0.00121 0.00886 0.00383 107 2S -0.00117 0.00104 0.00152 0.00328 0.01074 108 3PX -0.00004 0.00019 0.00004 -0.00028 -0.00033 109 3PY 0.00004 -0.00024 0.00029 0.00049 0.00082 110 3PZ 0.00003 -0.00011 0.00051 -0.00004 0.00040 111 15 H 1S -0.00687 0.01144 -0.00746 -0.02303 -0.02303 112 2S -0.00593 0.01102 -0.01122 -0.03105 -0.03105 113 3PX -0.00023 0.00039 -0.00067 -0.00091 -0.00091 114 3PY 0.00016 -0.00026 0.00021 0.00063 0.00048 115 3PZ 0.00016 -0.00026 0.00021 0.00048 0.00063 116 16 H 1S 0.00239 -0.00332 0.00121 0.00383 0.00886 117 2S -0.00117 0.00104 0.00152 0.01074 0.00328 118 3PX -0.00004 0.00019 0.00004 -0.00033 -0.00028 119 3PY 0.00003 -0.00011 0.00051 0.00040 -0.00004 120 3PZ 0.00004 -0.00024 0.00029 0.00082 0.00049 121 17 P 1S -0.00233 0.00377 -0.01138 -0.01138 -0.01138 122 2S 0.01051 -0.01726 0.05051 0.05051 0.05051 123 2PX 0.01475 -0.02771 0.04052 0.05165 0.05165 124 2PY 0.01475 -0.02771 0.05165 0.04052 0.05165 125 2PZ 0.01475 -0.02771 0.05165 0.05165 0.04052 126 3S -0.01627 0.02108 -0.11125 -0.11125 -0.11125 127 3PX -0.03309 0.06578 -0.11020 -0.13040 -0.13040 128 3PY -0.03309 0.06578 -0.13040 -0.11020 -0.13040 129 3PZ -0.03309 0.06578 -0.13040 -0.13040 -0.11020 130 4S 0.03153 -0.03146 -0.03793 -0.03793 -0.03793 131 4PX 0.00690 -0.00709 0.02345 -0.04047 -0.04047 132 4PY 0.00690 -0.00709 -0.04047 0.02345 -0.04047 133 4PZ 0.00690 -0.00709 -0.04047 -0.04047 0.02345 134 5XX -0.00077 0.00111 0.02049 -0.00834 -0.00834 135 5YY -0.00077 0.00111 -0.00834 0.02049 -0.00834 136 5ZZ -0.00077 0.00111 -0.00834 -0.00834 0.02049 137 5XY -0.00896 0.01710 -0.00991 -0.00991 -0.03532 138 5XZ -0.00896 0.01710 -0.00991 -0.03532 -0.00991 139 5YZ -0.00896 0.01710 -0.03532 -0.00991 -0.00991 6 7 8 9 10 6 3S 0.32707 7 3PX -0.02307 0.09280 8 3PY -0.02307 -0.00475 0.09280 9 3PZ -0.02307 -0.00475 -0.00475 0.09280 10 4XX -0.00575 -0.00199 0.00081 0.00081 0.00038 11 4YY -0.00575 0.00081 -0.00199 0.00081 0.00024 12 4ZZ -0.00575 0.00081 0.00081 -0.00199 0.00024 13 4XY 0.00088 0.00030 0.00030 -0.00839 -0.00002 14 4XZ 0.00088 0.00030 -0.00839 0.00030 -0.00002 15 4YZ 0.00088 -0.00839 0.00030 0.00030 0.00018 16 2 H 1S 0.10280 0.06730 -0.07935 0.06730 -0.00383 17 2S 0.02825 0.05178 -0.05138 0.05178 -0.00187 18 3PX -0.00630 0.00115 0.00276 -0.00231 0.00010 19 3PY 0.00534 0.00186 0.00142 0.00186 -0.00014 20 3PZ -0.00630 -0.00231 0.00276 0.00115 0.00020 21 3 H 1S 0.10280 0.06730 0.06730 -0.07935 -0.00383 22 2S 0.02825 0.05178 0.05178 -0.05138 -0.00187 23 3PX -0.00630 0.00115 -0.00231 0.00276 0.00010 24 3PY -0.00630 -0.00231 0.00115 0.00276 0.00020 25 3PZ 0.00534 0.00186 0.00186 0.00142 -0.00014 26 4 H 1S 0.10280 -0.07935 0.06730 0.06730 0.00041 27 2S 0.02825 -0.05138 0.05178 0.05178 0.00089 28 3PX 0.00534 0.00142 0.00186 0.00186 -0.00014 29 3PY -0.00630 0.00276 0.00115 -0.00231 0.00004 30 3PZ -0.00630 0.00276 -0.00231 0.00115 0.00004 31 5 C 1S 0.00375 -0.00311 -0.00311 0.00256 -0.00031 32 2S -0.01094 0.00738 0.00738 -0.00115 0.00052 33 2PX -0.04901 0.01007 0.03863 0.01401 0.00143 34 2PY -0.04901 0.03863 0.01007 0.01401 0.00167 35 2PZ -0.03188 0.00204 0.00204 0.00893 -0.00010 36 3S -0.01950 0.02192 0.02192 -0.01248 0.00033 37 3PX -0.02192 0.00183 0.02687 0.00460 0.00076 38 3PY -0.02192 0.02687 0.00183 0.00460 0.00045 39 3PZ -0.01248 -0.00460 -0.00460 0.00851 0.00005 40 4XX 0.00033 -0.00076 -0.00045 0.00005 -0.00002 41 4YY 0.00033 -0.00045 -0.00076 0.00005 0.00004 42 4ZZ 0.00067 0.00037 0.00037 0.00048 -0.00003 43 4XY 0.00251 -0.00140 -0.00140 -0.00089 0.00002 44 4XZ 0.00265 -0.00195 -0.00100 -0.00061 -0.00006 45 4YZ 0.00265 -0.00100 -0.00195 -0.00061 -0.00009 46 6 H 1S -0.01648 0.01466 -0.00495 0.00350 0.00015 47 2S -0.00901 0.00888 0.00068 0.00283 -0.00013 48 3PX -0.00130 0.00056 0.00051 0.00041 0.00005 49 3PY -0.00034 0.00011 0.00034 0.00034 0.00004 50 3PZ 0.00005 -0.00041 0.00020 0.00011 -0.00002 51 7 H 1S 0.04776 -0.01994 -0.01994 -0.01548 -0.00091 52 2S 0.04009 -0.02186 -0.02186 -0.01337 -0.00072 53 3PX 0.00043 -0.00009 0.00026 -0.00016 0.00000 54 3PY 0.00043 0.00026 -0.00009 -0.00016 0.00000 55 3PZ 0.00069 -0.00056 -0.00056 -0.00044 -0.00003 56 8 H 1S -0.01648 -0.00495 0.01466 0.00350 0.00008 57 2S -0.00901 0.00068 0.00888 0.00283 -0.00012 58 3PX -0.00034 0.00034 0.00011 0.00034 0.00002 59 3PY -0.00130 0.00051 0.00056 0.00041 0.00003 60 3PZ 0.00005 0.00020 -0.00041 0.00011 0.00000 61 9 C 1S 0.00375 -0.00311 0.00256 -0.00311 -0.00031 62 2S -0.01094 0.00738 -0.00115 0.00738 0.00052 63 2PX -0.04901 0.01007 0.01401 0.03863 0.00143 64 2PY -0.03188 0.00204 0.00893 0.00204 -0.00010 65 2PZ -0.04901 0.03863 0.01401 0.01007 0.00167 66 3S -0.01950 0.02192 -0.01248 0.02192 0.00033 67 3PX -0.02192 0.00183 0.00460 0.02687 0.00076 68 3PY -0.01248 -0.00460 0.00851 -0.00460 0.00005 69 3PZ -0.02192 0.02687 0.00460 0.00183 0.00045 70 4XX 0.00033 -0.00076 0.00005 -0.00045 -0.00002 71 4YY 0.00067 0.00037 0.00048 0.00037 -0.00003 72 4ZZ 0.00033 -0.00045 0.00005 -0.00076 0.00004 73 4XY 0.00265 -0.00195 -0.00061 -0.00100 -0.00006 74 4XZ 0.00251 -0.00140 -0.00089 -0.00140 0.00002 75 4YZ 0.00265 -0.00100 -0.00061 -0.00195 -0.00009 76 10 H 1S -0.01648 -0.00495 0.00350 0.01466 0.00008 77 2S -0.00901 0.00068 0.00283 0.00888 -0.00012 78 3PX -0.00034 0.00034 0.00034 0.00011 0.00002 79 3PY 0.00005 0.00020 0.00011 -0.00041 0.00000 80 3PZ -0.00130 0.00051 0.00041 0.00056 0.00003 81 11 H 1S 0.04776 -0.01994 -0.01548 -0.01994 -0.00091 82 2S 0.04009 -0.02186 -0.01337 -0.02186 -0.00072 83 3PX 0.00043 -0.00009 -0.00016 0.00026 0.00000 84 3PY 0.00069 -0.00056 -0.00044 -0.00056 -0.00003 85 3PZ 0.00043 0.00026 -0.00016 -0.00009 0.00000 86 12 H 1S -0.01648 0.01466 0.00350 -0.00495 0.00015 87 2S -0.00901 0.00888 0.00283 0.00068 -0.00013 88 3PX -0.00130 0.00056 0.00041 0.00051 0.00005 89 3PY 0.00005 -0.00041 0.00011 0.00020 -0.00002 90 3PZ -0.00034 0.00011 0.00034 0.00034 0.00004 91 13 C 1S 0.00375 0.00256 -0.00311 -0.00311 -0.00005 92 2S -0.01094 -0.00115 0.00738 0.00738 0.00014 93 2PX -0.03188 0.00893 0.00204 0.00204 0.00149 94 2PY -0.04901 0.01401 0.01007 0.03863 -0.00101 95 2PZ -0.04901 0.01401 0.03863 0.01007 -0.00101 96 3S -0.01950 -0.01248 0.02192 0.02192 0.00067 97 3PX -0.01248 0.00851 -0.00460 -0.00460 0.00048 98 3PY -0.02192 0.00460 0.00183 0.02687 -0.00037 99 3PZ -0.02192 0.00460 0.02687 0.00183 -0.00037 100 4XX 0.00067 0.00048 0.00037 0.00037 -0.00001 101 4YY 0.00033 0.00005 -0.00076 -0.00045 -0.00003 102 4ZZ 0.00033 0.00005 -0.00045 -0.00076 -0.00003 103 4XY 0.00265 -0.00061 -0.00195 -0.00100 0.00002 104 4XZ 0.00265 -0.00061 -0.00100 -0.00195 0.00002 105 4YZ 0.00251 -0.00089 -0.00140 -0.00140 -0.00009 106 14 H 1S -0.01648 0.00350 0.01466 -0.00495 0.00065 107 2S -0.00901 0.00283 0.00888 0.00068 0.00056 108 3PX 0.00005 0.00011 -0.00041 0.00020 0.00001 109 3PY -0.00130 0.00041 0.00056 0.00051 -0.00001 110 3PZ -0.00034 0.00034 0.00011 0.00034 -0.00005 111 15 H 1S 0.04776 -0.01548 -0.01994 -0.01994 0.00017 112 2S 0.04009 -0.01337 -0.02186 -0.02186 0.00009 113 3PX 0.00069 -0.00044 -0.00056 -0.00056 0.00005 114 3PY 0.00043 -0.00016 -0.00009 0.00026 -0.00001 115 3PZ 0.00043 -0.00016 0.00026 -0.00009 -0.00001 116 16 H 1S -0.01648 0.00350 -0.00495 0.01466 0.00065 117 2S -0.00901 0.00283 0.00068 0.00888 0.00056 118 3PX 0.00005 0.00011 0.00020 -0.00041 0.00001 119 3PY -0.00034 0.00034 0.00034 0.00011 -0.00005 120 3PZ -0.00130 0.00041 0.00051 0.00056 -0.00001 121 17 P 1S 0.00355 -0.00292 -0.00292 -0.00292 0.00014 122 2S -0.01006 0.01381 0.01381 0.01381 -0.00096 123 2PX -0.03931 0.02106 0.02417 0.02417 0.00190 124 2PY -0.03931 0.02417 0.02106 0.02417 -0.00105 125 2PZ -0.03931 0.02417 0.02417 0.02106 -0.00105 126 3S -0.00106 -0.03382 -0.03382 -0.03382 0.00188 127 3PX 0.07873 -0.05646 -0.06019 -0.06019 -0.00399 128 3PY 0.07873 -0.06019 -0.05646 -0.06019 0.00119 129 3PZ 0.07873 -0.06019 -0.06019 -0.05646 0.00119 130 4S -0.03858 -0.01021 -0.01021 -0.01021 0.00105 131 4PX -0.01784 0.01112 -0.01354 -0.01354 -0.00085 132 4PY -0.01784 -0.01354 0.01112 -0.01354 0.00108 133 4PZ -0.01784 -0.01354 -0.01354 0.01112 0.00108 134 5XX 0.00139 0.01155 -0.00521 -0.00521 -0.00034 135 5YY 0.00139 -0.00521 0.01155 -0.00521 0.00012 136 5ZZ 0.00139 -0.00521 -0.00521 0.01155 0.00012 137 5XY 0.02500 -0.00696 -0.00696 -0.01765 -0.00023 138 5XZ 0.02500 -0.00696 -0.01765 -0.00696 -0.00023 139 5YZ 0.02500 -0.01765 -0.00696 -0.00696 -0.00048 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00024 0.00038 13 4XY -0.00002 0.00018 0.00087 14 4XZ 0.00018 -0.00002 0.00001 0.00087 15 4YZ -0.00002 -0.00002 0.00001 0.00001 0.00087 16 2 H 1S 0.00041 -0.00383 -0.00670 0.00691 -0.00670 17 2S 0.00089 -0.00187 -0.00522 0.00475 -0.00522 18 3PX 0.00004 0.00020 0.00022 -0.00024 -0.00010 19 3PY -0.00014 -0.00014 -0.00021 -0.00016 -0.00021 20 3PZ 0.00004 0.00010 -0.00010 -0.00024 0.00022 21 3 H 1S -0.00383 0.00041 0.00691 -0.00670 -0.00670 22 2S -0.00187 0.00089 0.00475 -0.00522 -0.00522 23 3PX 0.00020 0.00004 -0.00024 0.00022 -0.00010 24 3PY 0.00010 0.00004 -0.00024 -0.00010 0.00022 25 3PZ -0.00014 -0.00014 -0.00016 -0.00021 -0.00021 26 4 H 1S -0.00383 -0.00383 -0.00670 -0.00670 0.00691 27 2S -0.00187 -0.00187 -0.00522 -0.00522 0.00475 28 3PX -0.00014 -0.00014 -0.00021 -0.00021 -0.00016 29 3PY 0.00010 0.00020 0.00022 -0.00010 -0.00024 30 3PZ 0.00020 0.00010 -0.00010 0.00022 -0.00024 31 5 C 1S -0.00031 -0.00005 -0.00068 0.00048 0.00048 32 2S 0.00052 0.00014 0.00091 -0.00104 -0.00104 33 2PX 0.00167 -0.00101 0.00251 -0.00213 -0.00206 34 2PY 0.00143 -0.00101 0.00251 -0.00206 -0.00213 35 2PZ -0.00010 0.00149 -0.00121 0.00019 0.00019 36 3S 0.00033 0.00067 0.00251 -0.00265 -0.00265 37 3PX 0.00045 -0.00037 0.00140 -0.00195 -0.00100 38 3PY 0.00076 -0.00037 0.00140 -0.00100 -0.00195 39 3PZ 0.00005 0.00048 -0.00089 0.00061 0.00061 40 4XX 0.00004 -0.00003 0.00002 0.00006 0.00009 41 4YY -0.00002 -0.00003 0.00002 0.00009 0.00006 42 4ZZ -0.00003 -0.00001 -0.00009 -0.00002 -0.00002 43 4XY 0.00002 -0.00009 0.00015 0.00013 0.00013 44 4XZ -0.00009 0.00002 -0.00013 0.00013 0.00006 45 4YZ -0.00006 0.00002 -0.00013 0.00006 0.00013 46 6 H 1S 0.00008 0.00065 -0.00024 -0.00052 -0.00031 47 2S -0.00012 0.00056 -0.00052 -0.00073 0.00010 48 3PX 0.00003 -0.00001 0.00005 -0.00005 -0.00004 49 3PY 0.00002 -0.00005 0.00004 -0.00002 -0.00001 50 3PZ 0.00000 0.00001 -0.00003 0.00002 0.00002 51 7 H 1S -0.00091 0.00017 -0.00093 0.00143 0.00143 52 2S -0.00072 0.00009 -0.00061 0.00168 0.00168 53 3PX 0.00000 -0.00001 0.00001 -0.00002 -0.00003 54 3PY 0.00000 -0.00001 0.00001 -0.00003 -0.00002 55 3PZ -0.00003 0.00005 -0.00003 0.00005 0.00005 56 8 H 1S 0.00015 0.00065 -0.00024 -0.00031 -0.00052 57 2S -0.00013 0.00056 -0.00052 0.00010 -0.00073 58 3PX 0.00004 -0.00005 0.00004 -0.00001 -0.00002 59 3PY 0.00005 -0.00001 0.00005 -0.00004 -0.00005 60 3PZ -0.00002 0.00001 -0.00003 0.00002 0.00002 61 9 C 1S -0.00005 -0.00031 0.00048 -0.00068 0.00048 62 2S 0.00014 0.00052 -0.00104 0.00091 -0.00104 63 2PX -0.00101 0.00167 -0.00213 0.00251 -0.00206 64 2PY 0.00149 -0.00010 0.00019 -0.00121 0.00019 65 2PZ -0.00101 0.00143 -0.00206 0.00251 -0.00213 66 3S 0.00067 0.00033 -0.00265 0.00251 -0.00265 67 3PX -0.00037 0.00045 -0.00195 0.00140 -0.00100 68 3PY 0.00048 0.00005 0.00061 -0.00089 0.00061 69 3PZ -0.00037 0.00076 -0.00100 0.00140 -0.00195 70 4XX -0.00003 0.00004 0.00006 0.00002 0.00009 71 4YY -0.00001 -0.00003 -0.00002 -0.00009 -0.00002 72 4ZZ -0.00003 -0.00002 0.00009 0.00002 0.00006 73 4XY 0.00002 -0.00009 0.00013 -0.00013 0.00006 74 4XZ -0.00009 0.00002 0.00013 0.00015 0.00013 75 4YZ 0.00002 -0.00006 0.00006 -0.00013 0.00013 76 10 H 1S 0.00065 0.00015 -0.00031 -0.00024 -0.00052 77 2S 0.00056 -0.00013 0.00010 -0.00052 -0.00073 78 3PX -0.00005 0.00004 -0.00001 0.00004 -0.00002 79 3PY 0.00001 -0.00002 0.00002 -0.00003 0.00002 80 3PZ -0.00001 0.00005 -0.00004 0.00005 -0.00005 81 11 H 1S 0.00017 -0.00091 0.00143 -0.00093 0.00143 82 2S 0.00009 -0.00072 0.00168 -0.00061 0.00168 83 3PX -0.00001 0.00000 -0.00002 0.00001 -0.00003 84 3PY 0.00005 -0.00003 0.00005 -0.00003 0.00005 85 3PZ -0.00001 0.00000 -0.00003 0.00001 -0.00002 86 12 H 1S 0.00065 0.00008 -0.00052 -0.00024 -0.00031 87 2S 0.00056 -0.00012 -0.00073 -0.00052 0.00010 88 3PX -0.00001 0.00003 -0.00005 0.00005 -0.00004 89 3PY 0.00001 0.00000 0.00002 -0.00003 0.00002 90 3PZ -0.00005 0.00002 -0.00002 0.00004 -0.00001 91 13 C 1S -0.00031 -0.00031 0.00048 0.00048 -0.00068 92 2S 0.00052 0.00052 -0.00104 -0.00104 0.00091 93 2PX -0.00010 -0.00010 0.00019 0.00019 -0.00121 94 2PY 0.00143 0.00167 -0.00213 -0.00206 0.00251 95 2PZ 0.00167 0.00143 -0.00206 -0.00213 0.00251 96 3S 0.00033 0.00033 -0.00265 -0.00265 0.00251 97 3PX 0.00005 0.00005 0.00061 0.00061 -0.00089 98 3PY 0.00076 0.00045 -0.00195 -0.00100 0.00140 99 3PZ 0.00045 0.00076 -0.00100 -0.00195 0.00140 100 4XX -0.00003 -0.00003 -0.00002 -0.00002 -0.00009 101 4YY -0.00002 0.00004 0.00006 0.00009 0.00002 102 4ZZ 0.00004 -0.00002 0.00009 0.00006 0.00002 103 4XY -0.00006 -0.00009 0.00013 0.00006 -0.00013 104 4XZ -0.00009 -0.00006 0.00006 0.00013 -0.00013 105 4YZ 0.00002 0.00002 0.00013 0.00013 0.00015 106 14 H 1S 0.00015 0.00008 -0.00052 -0.00031 -0.00024 107 2S -0.00013 -0.00012 -0.00073 0.00010 -0.00052 108 3PX -0.00002 0.00000 0.00002 0.00002 -0.00003 109 3PY 0.00005 0.00003 -0.00005 -0.00004 0.00005 110 3PZ 0.00004 0.00002 -0.00002 -0.00001 0.00004 111 15 H 1S -0.00091 -0.00091 0.00143 0.00143 -0.00093 112 2S -0.00072 -0.00072 0.00168 0.00168 -0.00061 113 3PX -0.00003 -0.00003 0.00005 0.00005 -0.00003 114 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00001 115 3PZ 0.00000 0.00000 -0.00003 -0.00002 0.00001 116 16 H 1S 0.00008 0.00015 -0.00031 -0.00052 -0.00024 117 2S -0.00012 -0.00013 0.00010 -0.00073 -0.00052 118 3PX 0.00000 -0.00002 0.00002 0.00002 -0.00003 119 3PY 0.00002 0.00004 -0.00001 -0.00002 0.00004 120 3PZ 0.00003 0.00005 -0.00004 -0.00005 0.00005 121 17 P 1S 0.00014 0.00014 0.00075 0.00075 0.00075 122 2S -0.00096 -0.00096 -0.00411 -0.00411 -0.00411 123 2PX -0.00105 -0.00105 -0.00174 -0.00174 -0.00366 124 2PY 0.00190 -0.00105 -0.00174 -0.00366 -0.00174 125 2PZ -0.00105 0.00190 -0.00366 -0.00174 -0.00174 126 3S 0.00188 0.00188 0.00929 0.00929 0.00929 127 3PX 0.00119 0.00119 0.00391 0.00391 0.00846 128 3PY -0.00399 0.00119 0.00391 0.00846 0.00391 129 3PZ 0.00119 -0.00399 0.00846 0.00391 0.00391 130 4S 0.00105 0.00105 0.00277 0.00277 0.00277 131 4PX 0.00108 0.00108 0.00145 0.00145 -0.00043 132 4PY -0.00085 0.00108 0.00145 -0.00043 0.00145 133 4PZ 0.00108 -0.00085 -0.00043 0.00145 0.00145 134 5XX 0.00012 0.00012 0.00026 0.00026 -0.00080 135 5YY -0.00034 0.00012 0.00026 -0.00080 0.00026 136 5ZZ 0.00012 -0.00034 -0.00080 0.00026 0.00026 137 5XY -0.00023 -0.00048 0.00207 0.00019 0.00019 138 5XZ -0.00048 -0.00023 0.00019 0.00207 0.00019 139 5YZ -0.00023 -0.00023 0.00019 0.00019 0.00207 16 17 18 19 20 16 2 H 1S 0.20912 17 2S 0.13571 0.09546 18 3PX -0.00540 -0.00286 0.00028 19 3PY 0.00414 0.00236 -0.00010 0.00026 20 3PZ -0.00540 -0.00286 0.00015 -0.00010 0.00028 21 3 H 1S -0.01755 -0.02615 0.00244 0.00350 -0.00291 22 2S -0.02615 -0.02200 0.00268 0.00186 -0.00112 23 3PX 0.00244 0.00268 0.00000 -0.00008 0.00006 24 3PY -0.00291 -0.00112 0.00006 -0.00010 0.00025 25 3PZ 0.00350 0.00186 -0.00008 0.00025 -0.00010 26 4 H 1S -0.01755 -0.02615 -0.00291 0.00350 0.00244 27 2S -0.02615 -0.02200 -0.00112 0.00186 0.00268 28 3PX 0.00350 0.00186 -0.00010 0.00025 -0.00008 29 3PY -0.00291 -0.00112 0.00025 -0.00010 0.00006 30 3PZ 0.00244 0.00268 0.00006 -0.00008 0.00000 31 5 C 1S 0.00239 -0.00117 -0.00004 -0.00003 -0.00004 32 2S -0.00332 0.00104 0.00024 0.00011 0.00019 33 2PX -0.00886 -0.00328 0.00049 -0.00004 0.00028 34 2PY -0.00383 -0.01074 0.00082 0.00040 0.00033 35 2PZ 0.00121 0.00152 -0.00029 -0.00051 0.00004 36 3S -0.01648 -0.00901 0.00130 0.00034 0.00005 37 3PX -0.01466 -0.00888 0.00056 0.00011 0.00041 38 3PY 0.00495 -0.00068 0.00051 0.00034 -0.00020 39 3PZ 0.00350 0.00283 -0.00041 -0.00034 0.00011 40 4XX 0.00015 -0.00013 -0.00005 -0.00004 -0.00002 41 4YY 0.00008 -0.00012 -0.00003 -0.00002 0.00000 42 4ZZ 0.00065 0.00056 0.00001 0.00005 0.00001 43 4XY -0.00024 -0.00052 -0.00005 -0.00004 -0.00003 44 4XZ 0.00052 0.00073 -0.00005 -0.00002 -0.00002 45 4YZ 0.00031 -0.00010 -0.00004 -0.00001 -0.00002 46 6 H 1S 0.00050 -0.00220 0.00015 0.00007 0.00014 47 2S -0.00220 -0.00406 0.00015 0.00017 0.00018 48 3PX -0.00015 -0.00015 0.00001 0.00000 0.00001 49 3PY -0.00007 -0.00017 0.00000 0.00001 0.00001 50 3PZ 0.00014 0.00018 -0.00001 -0.00001 -0.00001 51 7 H 1S 0.00272 0.00398 -0.00046 -0.00007 -0.00025 52 2S 0.00073 0.00067 -0.00054 -0.00037 -0.00028 53 3PX 0.00006 0.00027 0.00001 0.00001 0.00000 54 3PY -0.00010 -0.00004 0.00002 0.00002 0.00001 55 3PZ -0.00003 0.00006 -0.00002 -0.00002 -0.00001 56 8 H 1S -0.00093 0.00559 -0.00009 -0.00021 0.00007 57 2S 0.00559 0.00866 -0.00008 0.00003 -0.00013 58 3PX 0.00021 -0.00003 0.00000 0.00001 -0.00001 59 3PY 0.00009 0.00008 0.00000 0.00000 0.00000 60 3PZ 0.00007 -0.00013 0.00000 0.00001 0.00000 61 9 C 1S -0.00687 -0.00593 -0.00016 -0.00023 -0.00016 62 2S 0.01144 0.01102 0.00026 0.00039 0.00026 63 2PX 0.02303 0.03105 0.00063 0.00091 0.00048 64 2PY -0.00746 -0.01122 -0.00021 -0.00067 -0.00021 65 2PZ 0.02303 0.03105 0.00048 0.00091 0.00063 66 3S 0.04776 0.04009 -0.00043 0.00069 -0.00043 67 3PX 0.01994 0.02186 -0.00009 0.00056 0.00026 68 3PY -0.01548 -0.01337 0.00016 -0.00044 0.00016 69 3PZ 0.01994 0.02186 0.00026 0.00056 -0.00009 70 4XX -0.00091 -0.00072 0.00000 -0.00003 0.00000 71 4YY 0.00017 0.00009 0.00001 0.00005 0.00001 72 4ZZ -0.00091 -0.00072 0.00000 -0.00003 0.00000 73 4XY -0.00143 -0.00168 -0.00002 -0.00005 -0.00003 74 4XZ -0.00093 -0.00061 -0.00001 -0.00003 -0.00001 75 4YZ -0.00143 -0.00168 -0.00003 -0.00005 -0.00002 76 10 H 1S 0.00272 0.00073 0.00010 -0.00003 -0.00006 77 2S 0.00398 0.00067 0.00004 0.00006 -0.00027 78 3PX 0.00007 0.00037 0.00002 0.00002 0.00001 79 3PY -0.00025 -0.00028 -0.00001 -0.00001 0.00000 80 3PZ 0.00046 0.00054 0.00002 0.00002 0.00001 81 11 H 1S -0.01379 -0.01801 -0.00028 -0.00045 -0.00028 82 2S -0.01801 -0.01968 -0.00028 -0.00072 -0.00028 83 3PX 0.00028 0.00028 0.00001 0.00002 0.00000 84 3PY -0.00045 -0.00072 -0.00002 -0.00003 -0.00002 85 3PZ 0.00028 0.00028 0.00000 0.00002 0.00001 86 12 H 1S 0.00272 0.00073 -0.00006 -0.00003 0.00010 87 2S 0.00398 0.00067 -0.00027 0.00006 0.00004 88 3PX 0.00046 0.00054 0.00001 0.00002 0.00002 89 3PY -0.00025 -0.00028 0.00000 -0.00001 -0.00001 90 3PZ 0.00007 0.00037 0.00001 0.00002 0.00002 91 13 C 1S 0.00239 -0.00117 -0.00004 -0.00003 -0.00004 92 2S -0.00332 0.00104 0.00019 0.00011 0.00024 93 2PX 0.00121 0.00152 0.00004 -0.00051 -0.00029 94 2PY -0.00383 -0.01074 0.00033 0.00040 0.00082 95 2PZ -0.00886 -0.00328 0.00028 -0.00004 0.00049 96 3S -0.01648 -0.00901 0.00005 0.00034 0.00130 97 3PX 0.00350 0.00283 0.00011 -0.00034 -0.00041 98 3PY 0.00495 -0.00068 -0.00020 0.00034 0.00051 99 3PZ -0.01466 -0.00888 0.00041 0.00011 0.00056 100 4XX 0.00065 0.00056 0.00001 0.00005 0.00001 101 4YY 0.00008 -0.00012 0.00000 -0.00002 -0.00003 102 4ZZ 0.00015 -0.00013 -0.00002 -0.00004 -0.00005 103 4XY 0.00031 -0.00010 -0.00002 -0.00001 -0.00004 104 4XZ 0.00052 0.00073 -0.00002 -0.00002 -0.00005 105 4YZ -0.00024 -0.00052 -0.00003 -0.00004 -0.00005 106 14 H 1S -0.00093 0.00559 0.00007 -0.00021 -0.00009 107 2S 0.00559 0.00866 -0.00013 0.00003 -0.00008 108 3PX 0.00007 -0.00013 0.00000 0.00001 0.00000 109 3PY 0.00009 0.00008 0.00000 0.00000 0.00000 110 3PZ 0.00021 -0.00003 -0.00001 0.00001 0.00000 111 15 H 1S 0.00272 0.00398 -0.00025 -0.00007 -0.00046 112 2S 0.00073 0.00067 -0.00028 -0.00037 -0.00054 113 3PX -0.00003 0.00006 -0.00001 -0.00002 -0.00002 114 3PY -0.00010 -0.00004 0.00001 0.00002 0.00002 115 3PZ 0.00006 0.00027 0.00000 0.00001 0.00001 116 16 H 1S 0.00050 -0.00220 0.00014 0.00007 0.00015 117 2S -0.00220 -0.00406 0.00018 0.00017 0.00015 118 3PX 0.00014 0.00018 -0.00001 -0.00001 -0.00001 119 3PY -0.00007 -0.00017 0.00001 0.00001 0.00000 120 3PZ -0.00015 -0.00015 0.00001 0.00000 0.00001 121 17 P 1S -0.00308 -0.00481 -0.00001 -0.00029 -0.00001 122 2S 0.01280 0.01784 0.00036 0.00122 0.00036 123 2PX 0.00764 0.01921 0.00072 0.00107 0.00078 124 2PY 0.00928 0.00790 0.00047 0.00097 0.00047 125 2PZ 0.00764 0.01921 0.00078 0.00107 0.00072 126 3S -0.03420 -0.03347 -0.00118 -0.00308 -0.00118 127 3PX -0.02443 -0.04202 -0.00241 -0.00350 -0.00289 128 3PY -0.02281 -0.01869 -0.00135 -0.00240 -0.00135 129 3PZ -0.02443 -0.04202 -0.00289 -0.00350 -0.00241 130 4S -0.02598 -0.01635 0.00046 -0.00179 0.00046 131 4PX 0.00504 0.00238 0.00015 -0.00097 -0.00102 132 4PY -0.03964 -0.02699 0.00088 -0.00079 0.00088 133 4PZ 0.00504 0.00238 -0.00102 -0.00097 0.00015 134 5XX 0.00775 0.00472 0.00009 0.00008 -0.00042 135 5YY -0.01286 -0.00799 0.00031 0.00002 0.00031 136 5ZZ 0.00775 0.00472 -0.00042 0.00008 0.00009 137 5XY -0.00804 -0.01052 -0.00014 -0.00033 -0.00058 138 5XZ 0.01319 0.00841 -0.00069 -0.00018 -0.00069 139 5YZ -0.00804 -0.01052 -0.00058 -0.00033 -0.00014 21 22 23 24 25 21 3 H 1S 0.20912 22 2S 0.13571 0.09546 23 3PX -0.00540 -0.00286 0.00028 24 3PY -0.00540 -0.00286 0.00015 0.00028 25 3PZ 0.00414 0.00236 -0.00010 -0.00010 0.00026 26 4 H 1S -0.01755 -0.02615 -0.00291 0.00244 0.00350 27 2S -0.02615 -0.02200 -0.00112 0.00268 0.00186 28 3PX 0.00350 0.00186 -0.00010 -0.00008 0.00025 29 3PY 0.00244 0.00268 0.00006 0.00000 -0.00008 30 3PZ -0.00291 -0.00112 0.00025 0.00006 -0.00010 31 5 C 1S -0.00687 -0.00593 -0.00016 -0.00016 -0.00023 32 2S 0.01144 0.01102 0.00026 0.00026 0.00039 33 2PX 0.02303 0.03105 0.00063 0.00048 0.00091 34 2PY 0.02303 0.03105 0.00048 0.00063 0.00091 35 2PZ -0.00746 -0.01122 -0.00021 -0.00021 -0.00067 36 3S 0.04776 0.04009 -0.00043 -0.00043 0.00069 37 3PX 0.01994 0.02186 -0.00009 0.00026 0.00056 38 3PY 0.01994 0.02186 0.00026 -0.00009 0.00056 39 3PZ -0.01548 -0.01337 0.00016 0.00016 -0.00044 40 4XX -0.00091 -0.00072 0.00000 0.00000 -0.00003 41 4YY -0.00091 -0.00072 0.00000 0.00000 -0.00003 42 4ZZ 0.00017 0.00009 0.00001 0.00001 0.00005 43 4XY -0.00093 -0.00061 -0.00001 -0.00001 -0.00003 44 4XZ -0.00143 -0.00168 -0.00002 -0.00003 -0.00005 45 4YZ -0.00143 -0.00168 -0.00003 -0.00002 -0.00005 46 6 H 1S 0.00272 0.00073 -0.00006 0.00010 -0.00003 47 2S 0.00398 0.00067 -0.00027 0.00004 0.00006 48 3PX 0.00046 0.00054 0.00001 0.00002 0.00002 49 3PY 0.00007 0.00037 0.00001 0.00002 0.00002 50 3PZ -0.00025 -0.00028 0.00000 -0.00001 -0.00001 51 7 H 1S -0.01379 -0.01801 -0.00028 -0.00028 -0.00045 52 2S -0.01801 -0.01968 -0.00028 -0.00028 -0.00072 53 3PX 0.00028 0.00028 0.00001 0.00000 0.00002 54 3PY 0.00028 0.00028 0.00000 0.00001 0.00002 55 3PZ -0.00045 -0.00072 -0.00002 -0.00002 -0.00003 56 8 H 1S 0.00272 0.00073 0.00010 -0.00006 -0.00003 57 2S 0.00398 0.00067 0.00004 -0.00027 0.00006 58 3PX 0.00007 0.00037 0.00002 0.00001 0.00002 59 3PY 0.00046 0.00054 0.00002 0.00001 0.00002 60 3PZ -0.00025 -0.00028 -0.00001 0.00000 -0.00001 61 9 C 1S 0.00239 -0.00117 -0.00004 -0.00004 -0.00003 62 2S -0.00332 0.00104 0.00024 0.00019 0.00011 63 2PX -0.00886 -0.00328 0.00049 0.00028 -0.00004 64 2PY 0.00121 0.00152 -0.00029 0.00004 -0.00051 65 2PZ -0.00383 -0.01074 0.00082 0.00033 0.00040 66 3S -0.01648 -0.00901 0.00130 0.00005 0.00034 67 3PX -0.01466 -0.00888 0.00056 0.00041 0.00011 68 3PY 0.00350 0.00283 -0.00041 0.00011 -0.00034 69 3PZ 0.00495 -0.00068 0.00051 -0.00020 0.00034 70 4XX 0.00015 -0.00013 -0.00005 -0.00002 -0.00004 71 4YY 0.00065 0.00056 0.00001 0.00001 0.00005 72 4ZZ 0.00008 -0.00012 -0.00003 0.00000 -0.00002 73 4XY 0.00052 0.00073 -0.00005 -0.00002 -0.00002 74 4XZ -0.00024 -0.00052 -0.00005 -0.00003 -0.00004 75 4YZ 0.00031 -0.00010 -0.00004 -0.00002 -0.00001 76 10 H 1S -0.00093 0.00559 -0.00009 0.00007 -0.00021 77 2S 0.00559 0.00866 -0.00008 -0.00013 0.00003 78 3PX 0.00021 -0.00003 0.00000 -0.00001 0.00001 79 3PY 0.00007 -0.00013 0.00000 0.00000 0.00001 80 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 81 11 H 1S 0.00272 0.00398 -0.00046 -0.00025 -0.00007 82 2S 0.00073 0.00067 -0.00054 -0.00028 -0.00037 83 3PX 0.00006 0.00027 0.00001 0.00000 0.00001 84 3PY -0.00003 0.00006 -0.00002 -0.00001 -0.00002 85 3PZ -0.00010 -0.00004 0.00002 0.00001 0.00002 86 12 H 1S 0.00050 -0.00220 0.00015 0.00014 0.00007 87 2S -0.00220 -0.00406 0.00015 0.00018 0.00017 88 3PX -0.00015 -0.00015 0.00001 0.00001 0.00000 89 3PY 0.00014 0.00018 -0.00001 -0.00001 -0.00001 90 3PZ -0.00007 -0.00017 0.00000 0.00001 0.00001 91 13 C 1S 0.00239 -0.00117 -0.00004 -0.00004 -0.00003 92 2S -0.00332 0.00104 0.00019 0.00024 0.00011 93 2PX 0.00121 0.00152 0.00004 -0.00029 -0.00051 94 2PY -0.00886 -0.00328 0.00028 0.00049 -0.00004 95 2PZ -0.00383 -0.01074 0.00033 0.00082 0.00040 96 3S -0.01648 -0.00901 0.00005 0.00130 0.00034 97 3PX 0.00350 0.00283 0.00011 -0.00041 -0.00034 98 3PY -0.01466 -0.00888 0.00041 0.00056 0.00011 99 3PZ 0.00495 -0.00068 -0.00020 0.00051 0.00034 100 4XX 0.00065 0.00056 0.00001 0.00001 0.00005 101 4YY 0.00015 -0.00013 -0.00002 -0.00005 -0.00004 102 4ZZ 0.00008 -0.00012 0.00000 -0.00003 -0.00002 103 4XY 0.00052 0.00073 -0.00002 -0.00005 -0.00002 104 4XZ 0.00031 -0.00010 -0.00002 -0.00004 -0.00001 105 4YZ -0.00024 -0.00052 -0.00003 -0.00005 -0.00004 106 14 H 1S 0.00050 -0.00220 0.00014 0.00015 0.00007 107 2S -0.00220 -0.00406 0.00018 0.00015 0.00017 108 3PX 0.00014 0.00018 -0.00001 -0.00001 -0.00001 109 3PY -0.00015 -0.00015 0.00001 0.00001 0.00000 110 3PZ -0.00007 -0.00017 0.00001 0.00000 0.00001 111 15 H 1S 0.00272 0.00398 -0.00025 -0.00046 -0.00007 112 2S 0.00073 0.00067 -0.00028 -0.00054 -0.00037 113 3PX -0.00003 0.00006 -0.00001 -0.00002 -0.00002 114 3PY 0.00006 0.00027 0.00000 0.00001 0.00001 115 3PZ -0.00010 -0.00004 0.00001 0.00002 0.00002 116 16 H 1S -0.00093 0.00559 0.00007 -0.00009 -0.00021 117 2S 0.00559 0.00866 -0.00013 -0.00008 0.00003 118 3PX 0.00007 -0.00013 0.00000 0.00000 0.00001 119 3PY 0.00021 -0.00003 -0.00001 0.00000 0.00001 120 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 121 17 P 1S -0.00308 -0.00481 -0.00001 -0.00001 -0.00029 122 2S 0.01280 0.01784 0.00036 0.00036 0.00122 123 2PX 0.00764 0.01921 0.00072 0.00078 0.00107 124 2PY 0.00764 0.01921 0.00078 0.00072 0.00107 125 2PZ 0.00928 0.00790 0.00047 0.00047 0.00097 126 3S -0.03420 -0.03347 -0.00118 -0.00118 -0.00308 127 3PX -0.02443 -0.04202 -0.00241 -0.00289 -0.00350 128 3PY -0.02443 -0.04202 -0.00289 -0.00241 -0.00350 129 3PZ -0.02281 -0.01869 -0.00135 -0.00135 -0.00240 130 4S -0.02598 -0.01635 0.00046 0.00046 -0.00179 131 4PX 0.00504 0.00238 0.00015 -0.00102 -0.00097 132 4PY 0.00504 0.00238 -0.00102 0.00015 -0.00097 133 4PZ -0.03964 -0.02699 0.00088 0.00088 -0.00079 134 5XX 0.00775 0.00472 0.00009 -0.00042 0.00008 135 5YY 0.00775 0.00472 -0.00042 0.00009 0.00008 136 5ZZ -0.01286 -0.00799 0.00031 0.00031 0.00002 137 5XY 0.01319 0.00841 -0.00069 -0.00069 -0.00018 138 5XZ -0.00804 -0.01052 -0.00014 -0.00058 -0.00033 139 5YZ -0.00804 -0.01052 -0.00058 -0.00014 -0.00033 26 27 28 29 30 26 4 H 1S 0.20912 27 2S 0.13571 0.09546 28 3PX 0.00414 0.00236 0.00026 29 3PY -0.00540 -0.00286 -0.00010 0.00028 30 3PZ -0.00540 -0.00286 -0.00010 0.00015 0.00028 31 5 C 1S 0.00239 -0.00117 -0.00003 -0.00004 -0.00004 32 2S -0.00332 0.00104 0.00011 0.00024 0.00019 33 2PX -0.00383 -0.01074 0.00040 0.00082 0.00033 34 2PY -0.00886 -0.00328 -0.00004 0.00049 0.00028 35 2PZ 0.00121 0.00152 -0.00051 -0.00029 0.00004 36 3S -0.01648 -0.00901 0.00034 0.00130 0.00005 37 3PX 0.00495 -0.00068 0.00034 0.00051 -0.00020 38 3PY -0.01466 -0.00888 0.00011 0.00056 0.00041 39 3PZ 0.00350 0.00283 -0.00034 -0.00041 0.00011 40 4XX 0.00008 -0.00012 -0.00002 -0.00003 0.00000 41 4YY 0.00015 -0.00013 -0.00004 -0.00005 -0.00002 42 4ZZ 0.00065 0.00056 0.00005 0.00001 0.00001 43 4XY -0.00024 -0.00052 -0.00004 -0.00005 -0.00003 44 4XZ 0.00031 -0.00010 -0.00001 -0.00004 -0.00002 45 4YZ 0.00052 0.00073 -0.00002 -0.00005 -0.00002 46 6 H 1S -0.00093 0.00559 -0.00021 -0.00009 0.00007 47 2S 0.00559 0.00866 0.00003 -0.00008 -0.00013 48 3PX 0.00009 0.00008 0.00000 0.00000 0.00000 49 3PY 0.00021 -0.00003 0.00001 0.00000 -0.00001 50 3PZ 0.00007 -0.00013 0.00001 0.00000 0.00000 51 7 H 1S 0.00272 0.00398 -0.00007 -0.00046 -0.00025 52 2S 0.00073 0.00067 -0.00037 -0.00054 -0.00028 53 3PX -0.00010 -0.00004 0.00002 0.00002 0.00001 54 3PY 0.00006 0.00027 0.00001 0.00001 0.00000 55 3PZ -0.00003 0.00006 -0.00002 -0.00002 -0.00001 56 8 H 1S 0.00050 -0.00220 0.00007 0.00015 0.00014 57 2S -0.00220 -0.00406 0.00017 0.00015 0.00018 58 3PX -0.00007 -0.00017 0.00001 0.00000 0.00001 59 3PY -0.00015 -0.00015 0.00000 0.00001 0.00001 60 3PZ 0.00014 0.00018 -0.00001 -0.00001 -0.00001 61 9 C 1S 0.00239 -0.00117 -0.00003 -0.00004 -0.00004 62 2S -0.00332 0.00104 0.00011 0.00019 0.00024 63 2PX -0.00383 -0.01074 0.00040 0.00033 0.00082 64 2PY 0.00121 0.00152 -0.00051 0.00004 -0.00029 65 2PZ -0.00886 -0.00328 -0.00004 0.00028 0.00049 66 3S -0.01648 -0.00901 0.00034 0.00005 0.00130 67 3PX 0.00495 -0.00068 0.00034 -0.00020 0.00051 68 3PY 0.00350 0.00283 -0.00034 0.00011 -0.00041 69 3PZ -0.01466 -0.00888 0.00011 0.00041 0.00056 70 4XX 0.00008 -0.00012 -0.00002 0.00000 -0.00003 71 4YY 0.00065 0.00056 0.00005 0.00001 0.00001 72 4ZZ 0.00015 -0.00013 -0.00004 -0.00002 -0.00005 73 4XY 0.00031 -0.00010 -0.00001 -0.00002 -0.00004 74 4XZ -0.00024 -0.00052 -0.00004 -0.00003 -0.00005 75 4YZ 0.00052 0.00073 -0.00002 -0.00002 -0.00005 76 10 H 1S 0.00050 -0.00220 0.00007 0.00014 0.00015 77 2S -0.00220 -0.00406 0.00017 0.00018 0.00015 78 3PX -0.00007 -0.00017 0.00001 0.00001 0.00000 79 3PY 0.00014 0.00018 -0.00001 -0.00001 -0.00001 80 3PZ -0.00015 -0.00015 0.00000 0.00001 0.00001 81 11 H 1S 0.00272 0.00398 -0.00007 -0.00025 -0.00046 82 2S 0.00073 0.00067 -0.00037 -0.00028 -0.00054 83 3PX -0.00010 -0.00004 0.00002 0.00001 0.00002 84 3PY -0.00003 0.00006 -0.00002 -0.00001 -0.00002 85 3PZ 0.00006 0.00027 0.00001 0.00000 0.00001 86 12 H 1S -0.00093 0.00559 -0.00021 0.00007 -0.00009 87 2S 0.00559 0.00866 0.00003 -0.00013 -0.00008 88 3PX 0.00009 0.00008 0.00000 0.00000 0.00000 89 3PY 0.00007 -0.00013 0.00001 0.00000 0.00000 90 3PZ 0.00021 -0.00003 0.00001 -0.00001 0.00000 91 13 C 1S -0.00687 -0.00593 -0.00023 -0.00016 -0.00016 92 2S 0.01144 0.01102 0.00039 0.00026 0.00026 93 2PX -0.00746 -0.01122 -0.00067 -0.00021 -0.00021 94 2PY 0.02303 0.03105 0.00091 0.00063 0.00048 95 2PZ 0.02303 0.03105 0.00091 0.00048 0.00063 96 3S 0.04776 0.04009 0.00069 -0.00043 -0.00043 97 3PX -0.01548 -0.01337 -0.00044 0.00016 0.00016 98 3PY 0.01994 0.02186 0.00056 -0.00009 0.00026 99 3PZ 0.01994 0.02186 0.00056 0.00026 -0.00009 100 4XX 0.00017 0.00009 0.00005 0.00001 0.00001 101 4YY -0.00091 -0.00072 -0.00003 0.00000 0.00000 102 4ZZ -0.00091 -0.00072 -0.00003 0.00000 0.00000 103 4XY -0.00143 -0.00168 -0.00005 -0.00002 -0.00003 104 4XZ -0.00143 -0.00168 -0.00005 -0.00003 -0.00002 105 4YZ -0.00093 -0.00061 -0.00003 -0.00001 -0.00001 106 14 H 1S 0.00272 0.00073 -0.00003 -0.00006 0.00010 107 2S 0.00398 0.00067 0.00006 -0.00027 0.00004 108 3PX -0.00025 -0.00028 -0.00001 0.00000 -0.00001 109 3PY 0.00046 0.00054 0.00002 0.00001 0.00002 110 3PZ 0.00007 0.00037 0.00002 0.00001 0.00002 111 15 H 1S -0.01379 -0.01801 -0.00045 -0.00028 -0.00028 112 2S -0.01801 -0.01968 -0.00072 -0.00028 -0.00028 113 3PX -0.00045 -0.00072 -0.00003 -0.00002 -0.00002 114 3PY 0.00028 0.00028 0.00002 0.00001 0.00000 115 3PZ 0.00028 0.00028 0.00002 0.00000 0.00001 116 16 H 1S 0.00272 0.00073 -0.00003 0.00010 -0.00006 117 2S 0.00398 0.00067 0.00006 0.00004 -0.00027 118 3PX -0.00025 -0.00028 -0.00001 -0.00001 0.00000 119 3PY 0.00007 0.00037 0.00002 0.00002 0.00001 120 3PZ 0.00046 0.00054 0.00002 0.00002 0.00001 121 17 P 1S -0.00308 -0.00481 -0.00029 -0.00001 -0.00001 122 2S 0.01280 0.01784 0.00122 0.00036 0.00036 123 2PX 0.00928 0.00790 0.00097 0.00047 0.00047 124 2PY 0.00764 0.01921 0.00107 0.00072 0.00078 125 2PZ 0.00764 0.01921 0.00107 0.00078 0.00072 126 3S -0.03420 -0.03347 -0.00308 -0.00118 -0.00118 127 3PX -0.02281 -0.01869 -0.00240 -0.00135 -0.00135 128 3PY -0.02443 -0.04202 -0.00350 -0.00241 -0.00289 129 3PZ -0.02443 -0.04202 -0.00350 -0.00289 -0.00241 130 4S -0.02598 -0.01635 -0.00179 0.00046 0.00046 131 4PX -0.03964 -0.02699 -0.00079 0.00088 0.00088 132 4PY 0.00504 0.00238 -0.00097 0.00015 -0.00102 133 4PZ 0.00504 0.00238 -0.00097 -0.00102 0.00015 134 5XX -0.01286 -0.00799 0.00002 0.00031 0.00031 135 5YY 0.00775 0.00472 0.00008 0.00009 -0.00042 136 5ZZ 0.00775 0.00472 0.00008 -0.00042 0.00009 137 5XY -0.00804 -0.01052 -0.00033 -0.00014 -0.00058 138 5XZ -0.00804 -0.01052 -0.00033 -0.00058 -0.00014 139 5YZ 0.01319 0.00841 -0.00018 -0.00069 -0.00069 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.05465 0.30133 33 2PX 0.00424 -0.00788 0.39850 34 2PY 0.00424 -0.00788 -0.01570 0.39850 35 2PZ -0.00424 0.00788 0.01570 0.01570 0.39850 36 3S -0.18914 0.29756 0.01076 0.01076 -0.01076 37 3PX -0.00697 0.00828 0.18837 -0.01035 0.01035 38 3PY -0.00697 0.00828 -0.01035 0.18837 0.01035 39 3PZ 0.00697 -0.00828 0.01035 0.01035 0.18837 40 4XX -0.01492 -0.00666 0.00492 -0.00105 0.00105 41 4YY -0.01492 -0.00666 -0.00105 0.00492 0.00105 42 4ZZ -0.01492 -0.00666 -0.00105 -0.00105 -0.00492 43 4XY -0.00042 0.00015 -0.00022 -0.00022 -0.01793 44 4XZ 0.00042 -0.00015 0.00022 -0.01793 -0.00022 45 4YZ 0.00042 -0.00015 -0.01793 0.00022 -0.00022 46 6 H 1S -0.05686 0.10900 -0.15166 0.15432 0.15166 47 2S -0.01380 0.03387 -0.11354 0.10362 0.11354 48 3PX -0.00343 0.00613 0.00191 0.00533 0.00533 49 3PY 0.00334 -0.00576 0.00458 0.00376 -0.00458 50 3PZ 0.00343 -0.00613 0.00533 -0.00533 0.00191 51 7 H 1S -0.05686 0.10900 -0.15166 -0.15166 -0.15432 52 2S -0.01380 0.03387 -0.11354 -0.11354 -0.10362 53 3PX -0.00343 0.00613 0.00191 -0.00533 -0.00533 54 3PY -0.00343 0.00613 -0.00533 0.00191 -0.00533 55 3PZ -0.00334 0.00576 -0.00458 -0.00458 0.00376 56 8 H 1S -0.05686 0.10900 0.15432 -0.15166 0.15166 57 2S -0.01380 0.03387 0.10362 -0.11354 0.11354 58 3PX 0.00334 -0.00576 0.00376 0.00458 -0.00458 59 3PY -0.00343 0.00613 0.00533 0.00191 0.00533 60 3PZ 0.00343 -0.00613 -0.00533 0.00533 0.00191 61 9 C 1S -0.00213 0.00488 -0.00107 0.00919 -0.00919 62 2S 0.00488 -0.00949 -0.00148 -0.01744 0.01744 63 2PX -0.00107 -0.00148 -0.00246 -0.00798 0.00798 64 2PY -0.00919 0.01744 0.00798 0.02825 -0.03836 65 2PZ 0.00919 -0.01744 -0.00798 -0.03836 0.02825 66 3S 0.00375 -0.01094 0.03188 -0.04901 0.04901 67 3PX -0.00256 0.00115 0.00893 -0.01401 0.01401 68 3PY -0.00311 0.00738 -0.00204 0.01007 -0.03863 69 3PZ 0.00311 -0.00738 0.00204 -0.03863 0.01007 70 4XX -0.00005 0.00014 -0.00149 -0.00101 0.00101 71 4YY -0.00031 0.00052 0.00010 0.00143 -0.00167 72 4ZZ -0.00031 0.00052 0.00010 0.00167 -0.00143 73 4XY -0.00048 0.00104 0.00019 0.00213 -0.00206 74 4XZ 0.00048 -0.00104 -0.00019 -0.00206 0.00213 75 4YZ 0.00068 -0.00091 -0.00121 -0.00251 0.00251 76 10 H 1S -0.00687 0.01144 0.00746 0.02303 -0.02303 77 2S -0.00593 0.01102 0.01122 0.03105 -0.03105 78 3PX 0.00023 -0.00039 -0.00067 -0.00091 0.00091 79 3PY -0.00016 0.00026 0.00021 0.00063 -0.00048 80 3PZ 0.00016 -0.00026 -0.00021 -0.00048 0.00063 81 11 H 1S 0.00239 -0.00332 -0.00121 -0.00383 0.00886 82 2S -0.00117 0.00104 -0.00152 -0.01074 0.00328 83 3PX 0.00004 -0.00019 0.00004 -0.00033 0.00028 84 3PY -0.00003 0.00011 0.00051 0.00040 0.00004 85 3PZ 0.00004 -0.00024 -0.00029 -0.00082 0.00049 86 12 H 1S 0.00239 -0.00332 -0.00121 -0.00886 0.00383 87 2S -0.00117 0.00104 -0.00152 -0.00328 0.01074 88 3PX 0.00004 -0.00019 0.00004 -0.00028 0.00033 89 3PY -0.00004 0.00024 0.00029 0.00049 -0.00082 90 3PZ 0.00003 -0.00011 -0.00051 0.00004 0.00040 91 13 C 1S -0.00213 0.00488 0.00919 -0.00107 -0.00919 92 2S 0.00488 -0.00949 -0.01744 -0.00148 0.01744 93 2PX -0.00919 0.01744 0.02825 0.00798 -0.03836 94 2PY -0.00107 -0.00148 -0.00798 -0.00246 0.00798 95 2PZ 0.00919 -0.01744 -0.03836 -0.00798 0.02825 96 3S 0.00375 -0.01094 -0.04901 0.03188 0.04901 97 3PX -0.00311 0.00738 0.01007 -0.00204 -0.03863 98 3PY -0.00256 0.00115 -0.01401 0.00893 0.01401 99 3PZ 0.00311 -0.00738 -0.03863 0.00204 0.01007 100 4XX -0.00031 0.00052 0.00143 0.00010 -0.00167 101 4YY -0.00005 0.00014 -0.00101 -0.00149 0.00101 102 4ZZ -0.00031 0.00052 0.00167 0.00010 -0.00143 103 4XY -0.00048 0.00104 0.00213 0.00019 -0.00206 104 4XZ 0.00068 -0.00091 -0.00251 -0.00121 0.00251 105 4YZ 0.00048 -0.00104 -0.00206 -0.00019 0.00213 106 14 H 1S 0.00239 -0.00332 -0.00886 -0.00121 0.00383 107 2S -0.00117 0.00104 -0.00328 -0.00152 0.01074 108 3PX -0.00004 0.00024 0.00049 0.00029 -0.00082 109 3PY 0.00004 -0.00019 -0.00028 0.00004 0.00033 110 3PZ 0.00003 -0.00011 0.00004 -0.00051 0.00040 111 15 H 1S 0.00239 -0.00332 -0.00383 -0.00121 0.00886 112 2S -0.00117 0.00104 -0.01074 -0.00152 0.00328 113 3PX -0.00003 0.00011 0.00040 0.00051 0.00004 114 3PY 0.00004 -0.00019 -0.00033 0.00004 0.00028 115 3PZ 0.00004 -0.00024 -0.00082 -0.00029 0.00049 116 16 H 1S -0.00687 0.01144 0.02303 0.00746 -0.02303 117 2S -0.00593 0.01102 0.03105 0.01122 -0.03105 118 3PX -0.00016 0.00026 0.00063 0.00021 -0.00048 119 3PY 0.00023 -0.00039 -0.00091 -0.00067 0.00091 120 3PZ 0.00016 -0.00026 -0.00048 -0.00021 0.00063 121 17 P 1S -0.00233 0.00377 0.01138 0.01138 -0.01138 122 2S 0.01051 -0.01726 -0.05051 -0.05051 0.05051 123 2PX -0.01475 0.02771 0.04052 0.05165 -0.05165 124 2PY -0.01475 0.02771 0.05165 0.04052 -0.05165 125 2PZ 0.01475 -0.02771 -0.05165 -0.05165 0.04052 126 3S -0.01627 0.02108 0.11125 0.11125 -0.11125 127 3PX 0.03309 -0.06578 -0.11020 -0.13040 0.13040 128 3PY 0.03309 -0.06578 -0.13040 -0.11020 0.13040 129 3PZ -0.03309 0.06578 0.13040 0.13040 -0.11020 130 4S 0.03153 -0.03146 0.03793 0.03793 -0.03793 131 4PX -0.00690 0.00709 0.02345 -0.04047 0.04047 132 4PY -0.00690 0.00709 -0.04047 0.02345 0.04047 133 4PZ 0.00690 -0.00709 0.04047 0.04047 0.02345 134 5XX -0.00077 0.00111 -0.02049 0.00834 -0.00834 135 5YY -0.00077 0.00111 0.00834 -0.02049 -0.00834 136 5ZZ -0.00077 0.00111 0.00834 0.00834 0.02049 137 5XY -0.00896 0.01710 0.00991 0.00991 -0.03532 138 5XZ 0.00896 -0.01710 -0.00991 -0.03532 0.00991 139 5YZ 0.00896 -0.01710 -0.03532 -0.00991 0.00991 36 37 38 39 40 36 3S 0.32707 37 3PX 0.02307 0.09280 38 3PY 0.02307 -0.00475 0.09280 39 3PZ -0.02307 0.00475 0.00475 0.09280 40 4XX -0.00575 0.00199 -0.00081 0.00081 0.00038 41 4YY -0.00575 -0.00081 0.00199 0.00081 0.00024 42 4ZZ -0.00575 -0.00081 -0.00081 -0.00199 0.00024 43 4XY 0.00088 -0.00030 -0.00030 -0.00839 -0.00002 44 4XZ -0.00088 0.00030 -0.00839 -0.00030 0.00002 45 4YZ -0.00088 -0.00839 0.00030 -0.00030 -0.00018 46 6 H 1S 0.10280 -0.06730 0.07935 0.06730 -0.00383 47 2S 0.02825 -0.05178 0.05138 0.05178 -0.00187 48 3PX 0.00630 0.00115 0.00276 0.00231 -0.00010 49 3PY -0.00534 0.00186 0.00142 -0.00186 0.00014 50 3PZ -0.00630 0.00231 -0.00276 0.00115 0.00020 51 7 H 1S 0.10280 -0.06730 -0.06730 -0.07935 -0.00383 52 2S 0.02825 -0.05178 -0.05178 -0.05138 -0.00187 53 3PX 0.00630 0.00115 -0.00231 -0.00276 -0.00010 54 3PY 0.00630 -0.00231 0.00115 -0.00276 -0.00020 55 3PZ 0.00534 -0.00186 -0.00186 0.00142 -0.00014 56 8 H 1S 0.10280 0.07935 -0.06730 0.06730 0.00041 57 2S 0.02825 0.05138 -0.05178 0.05178 0.00089 58 3PX -0.00534 0.00142 0.00186 -0.00186 0.00014 59 3PY 0.00630 0.00276 0.00115 0.00231 -0.00004 60 3PZ -0.00630 -0.00276 0.00231 0.00115 0.00004 61 9 C 1S 0.00375 -0.00256 0.00311 -0.00311 -0.00005 62 2S -0.01094 0.00115 -0.00738 0.00738 0.00014 63 2PX 0.03188 0.00893 0.00204 -0.00204 -0.00149 64 2PY 0.04901 0.01401 0.01007 -0.03863 0.00101 65 2PZ -0.04901 -0.01401 -0.03863 0.01007 -0.00101 66 3S -0.01950 0.01248 -0.02192 0.02192 0.00067 67 3PX 0.01248 0.00851 -0.00460 0.00460 -0.00048 68 3PY 0.02192 0.00460 0.00183 -0.02687 0.00037 69 3PZ -0.02192 -0.00460 -0.02687 0.00183 -0.00037 70 4XX 0.00067 -0.00048 -0.00037 0.00037 -0.00001 71 4YY 0.00033 -0.00005 0.00076 -0.00045 -0.00003 72 4ZZ 0.00033 -0.00005 0.00045 -0.00076 -0.00003 73 4XY 0.00265 0.00061 0.00195 -0.00100 0.00002 74 4XZ -0.00265 -0.00061 -0.00100 0.00195 -0.00002 75 4YZ -0.00251 -0.00089 -0.00140 0.00140 0.00009 76 10 H 1S 0.04776 0.01548 0.01994 -0.01994 0.00017 77 2S 0.04009 0.01337 0.02186 -0.02186 0.00009 78 3PX -0.00069 -0.00044 -0.00056 0.00056 -0.00005 79 3PY -0.00043 -0.00016 -0.00009 -0.00026 0.00001 80 3PZ 0.00043 0.00016 -0.00026 -0.00009 -0.00001 81 11 H 1S -0.01648 -0.00350 0.00495 0.01466 0.00065 82 2S -0.00901 -0.00283 -0.00068 0.00888 0.00056 83 3PX -0.00005 0.00011 0.00020 0.00041 -0.00001 84 3PY 0.00034 0.00034 0.00034 -0.00011 0.00005 85 3PZ -0.00130 -0.00041 -0.00051 0.00056 -0.00001 86 12 H 1S -0.01648 -0.00350 -0.01466 -0.00495 0.00065 87 2S -0.00901 -0.00283 -0.00888 0.00068 0.00056 88 3PX -0.00005 0.00011 -0.00041 -0.00020 -0.00001 89 3PY 0.00130 0.00041 0.00056 -0.00051 0.00001 90 3PZ -0.00034 -0.00034 -0.00011 0.00034 -0.00005 91 13 C 1S 0.00375 0.00311 -0.00256 -0.00311 -0.00031 92 2S -0.01094 -0.00738 0.00115 0.00738 0.00052 93 2PX 0.04901 0.01007 0.01401 -0.03863 -0.00143 94 2PY 0.03188 0.00204 0.00893 -0.00204 0.00010 95 2PZ -0.04901 -0.03863 -0.01401 0.01007 0.00167 96 3S -0.01950 -0.02192 0.01248 0.02192 0.00033 97 3PX 0.02192 0.00183 0.00460 -0.02687 -0.00076 98 3PY 0.01248 -0.00460 0.00851 0.00460 -0.00005 99 3PZ -0.02192 -0.02687 -0.00460 0.00183 0.00045 100 4XX 0.00033 0.00076 -0.00005 -0.00045 -0.00002 101 4YY 0.00067 -0.00037 -0.00048 0.00037 -0.00003 102 4ZZ 0.00033 0.00045 -0.00005 -0.00076 0.00004 103 4XY 0.00265 0.00195 0.00061 -0.00100 -0.00006 104 4XZ -0.00251 -0.00140 -0.00089 0.00140 -0.00002 105 4YZ -0.00265 -0.00100 -0.00061 0.00195 0.00009 106 14 H 1S -0.01648 -0.01466 -0.00350 -0.00495 0.00015 107 2S -0.00901 -0.00888 -0.00283 0.00068 -0.00013 108 3PX 0.00130 0.00056 0.00041 -0.00051 -0.00005 109 3PY -0.00005 -0.00041 0.00011 -0.00020 0.00002 110 3PZ -0.00034 -0.00011 -0.00034 0.00034 0.00004 111 15 H 1S -0.01648 0.00495 -0.00350 0.01466 0.00008 112 2S -0.00901 -0.00068 -0.00283 0.00888 -0.00012 113 3PX 0.00034 0.00034 0.00034 -0.00011 -0.00002 114 3PY -0.00005 0.00020 0.00011 0.00041 0.00000 115 3PZ -0.00130 -0.00051 -0.00041 0.00056 0.00003 116 16 H 1S 0.04776 0.01994 0.01548 -0.01994 -0.00091 117 2S 0.04009 0.02186 0.01337 -0.02186 -0.00072 118 3PX -0.00043 -0.00009 -0.00016 -0.00026 0.00000 119 3PY -0.00069 -0.00056 -0.00044 0.00056 0.00003 120 3PZ 0.00043 -0.00026 0.00016 -0.00009 0.00000 121 17 P 1S 0.00355 0.00292 0.00292 -0.00292 0.00014 122 2S -0.01006 -0.01381 -0.01381 0.01381 -0.00096 123 2PX 0.03931 0.02106 0.02417 -0.02417 -0.00190 124 2PY 0.03931 0.02417 0.02106 -0.02417 0.00105 125 2PZ -0.03931 -0.02417 -0.02417 0.02106 -0.00105 126 3S -0.00106 0.03382 0.03382 -0.03382 0.00188 127 3PX -0.07873 -0.05646 -0.06019 0.06019 0.00399 128 3PY -0.07873 -0.06019 -0.05646 0.06019 -0.00119 129 3PZ 0.07873 0.06019 0.06019 -0.05646 0.00119 130 4S -0.03858 0.01021 0.01021 -0.01021 0.00105 131 4PX 0.01784 0.01112 -0.01354 0.01354 0.00085 132 4PY 0.01784 -0.01354 0.01112 0.01354 -0.00108 133 4PZ -0.01784 0.01354 0.01354 0.01112 0.00108 134 5XX 0.00139 -0.01155 0.00521 -0.00521 -0.00034 135 5YY 0.00139 0.00521 -0.01155 -0.00521 0.00012 136 5ZZ 0.00139 0.00521 0.00521 0.01155 0.00012 137 5XY 0.02500 0.00696 0.00696 -0.01765 -0.00023 138 5XZ -0.02500 -0.00696 -0.01765 0.00696 0.00023 139 5YZ -0.02500 -0.01765 -0.00696 0.00696 0.00048 41 42 43 44 45 41 4YY 0.00038 42 4ZZ 0.00024 0.00038 43 4XY -0.00002 0.00018 0.00087 44 4XZ -0.00018 0.00002 -0.00001 0.00087 45 4YZ 0.00002 0.00002 -0.00001 0.00001 0.00087 46 6 H 1S 0.00041 -0.00383 -0.00670 -0.00691 0.00670 47 2S 0.00089 -0.00187 -0.00522 -0.00475 0.00522 48 3PX -0.00004 -0.00020 -0.00022 -0.00024 -0.00010 49 3PY 0.00014 0.00014 0.00021 -0.00016 -0.00021 50 3PZ 0.00004 0.00010 -0.00010 0.00024 -0.00022 51 7 H 1S -0.00383 0.00041 0.00691 0.00670 0.00670 52 2S -0.00187 0.00089 0.00475 0.00522 0.00522 53 3PX -0.00020 -0.00004 0.00024 0.00022 -0.00010 54 3PY -0.00010 -0.00004 0.00024 -0.00010 0.00022 55 3PZ -0.00014 -0.00014 -0.00016 0.00021 0.00021 56 8 H 1S -0.00383 -0.00383 -0.00670 0.00670 -0.00691 57 2S -0.00187 -0.00187 -0.00522 0.00522 -0.00475 58 3PX 0.00014 0.00014 0.00021 -0.00021 -0.00016 59 3PY -0.00010 -0.00020 -0.00022 -0.00010 -0.00024 60 3PZ 0.00020 0.00010 -0.00010 -0.00022 0.00024 61 9 C 1S -0.00031 -0.00031 0.00048 -0.00048 0.00068 62 2S 0.00052 0.00052 -0.00104 0.00104 -0.00091 63 2PX 0.00010 0.00010 -0.00019 0.00019 -0.00121 64 2PY -0.00143 -0.00167 0.00213 -0.00206 0.00251 65 2PZ 0.00167 0.00143 -0.00206 0.00213 -0.00251 66 3S 0.00033 0.00033 -0.00265 0.00265 -0.00251 67 3PX -0.00005 -0.00005 -0.00061 0.00061 -0.00089 68 3PY -0.00076 -0.00045 0.00195 -0.00100 0.00140 69 3PZ 0.00045 0.00076 -0.00100 0.00195 -0.00140 70 4XX -0.00003 -0.00003 -0.00002 0.00002 0.00009 71 4YY -0.00002 0.00004 0.00006 -0.00009 -0.00002 72 4ZZ 0.00004 -0.00002 0.00009 -0.00006 -0.00002 73 4XY -0.00006 -0.00009 0.00013 -0.00006 0.00013 74 4XZ 0.00009 0.00006 -0.00006 0.00013 -0.00013 75 4YZ -0.00002 -0.00002 -0.00013 0.00013 0.00015 76 10 H 1S -0.00091 -0.00091 0.00143 -0.00143 0.00093 77 2S -0.00072 -0.00072 0.00168 -0.00168 0.00061 78 3PX 0.00003 0.00003 -0.00005 0.00005 -0.00003 79 3PY 0.00000 0.00000 0.00002 -0.00003 0.00001 80 3PZ 0.00000 0.00000 -0.00003 0.00002 -0.00001 81 11 H 1S 0.00008 0.00015 -0.00031 0.00052 0.00024 82 2S -0.00012 -0.00013 0.00010 0.00073 0.00052 83 3PX 0.00000 0.00002 -0.00002 0.00002 -0.00003 84 3PY -0.00002 -0.00004 0.00001 -0.00002 0.00004 85 3PZ 0.00003 0.00005 -0.00004 0.00005 -0.00005 86 12 H 1S 0.00015 0.00008 -0.00052 0.00031 0.00024 87 2S -0.00013 -0.00012 -0.00073 -0.00010 0.00052 88 3PX 0.00002 0.00000 -0.00002 0.00002 -0.00003 89 3PY -0.00005 -0.00003 0.00005 -0.00004 0.00005 90 3PZ 0.00004 0.00002 -0.00002 0.00001 -0.00004 91 13 C 1S -0.00005 -0.00031 0.00048 0.00068 -0.00048 92 2S 0.00014 0.00052 -0.00104 -0.00091 0.00104 93 2PX 0.00101 -0.00167 0.00213 0.00251 -0.00206 94 2PY -0.00149 0.00010 -0.00019 -0.00121 0.00019 95 2PZ -0.00101 0.00143 -0.00206 -0.00251 0.00213 96 3S 0.00067 0.00033 -0.00265 -0.00251 0.00265 97 3PX 0.00037 -0.00045 0.00195 0.00140 -0.00100 98 3PY -0.00048 -0.00005 -0.00061 -0.00089 0.00061 99 3PZ -0.00037 0.00076 -0.00100 -0.00140 0.00195 100 4XX -0.00003 0.00004 0.00006 -0.00002 -0.00009 101 4YY -0.00001 -0.00003 -0.00002 0.00009 0.00002 102 4ZZ -0.00003 -0.00002 0.00009 -0.00002 -0.00006 103 4XY 0.00002 -0.00009 0.00013 0.00013 -0.00006 104 4XZ 0.00009 -0.00002 -0.00013 0.00015 0.00013 105 4YZ -0.00002 0.00006 -0.00006 -0.00013 0.00013 106 14 H 1S 0.00065 0.00008 -0.00052 0.00024 0.00031 107 2S 0.00056 -0.00012 -0.00073 0.00052 -0.00010 108 3PX 0.00001 -0.00003 0.00005 0.00005 -0.00004 109 3PY -0.00001 0.00000 -0.00002 -0.00003 0.00002 110 3PZ -0.00005 0.00002 -0.00002 -0.00004 0.00001 111 15 H 1S 0.00065 0.00015 -0.00031 0.00024 0.00052 112 2S 0.00056 -0.00013 0.00010 0.00052 0.00073 113 3PX 0.00005 -0.00004 0.00001 0.00004 -0.00002 114 3PY -0.00001 0.00002 -0.00002 -0.00003 0.00002 115 3PZ -0.00001 0.00005 -0.00004 -0.00005 0.00005 116 16 H 1S 0.00017 -0.00091 0.00143 0.00093 -0.00143 117 2S 0.00009 -0.00072 0.00168 0.00061 -0.00168 118 3PX 0.00001 0.00000 0.00002 0.00001 -0.00003 119 3PY -0.00005 0.00003 -0.00005 -0.00003 0.00005 120 3PZ -0.00001 0.00000 -0.00003 -0.00001 0.00002 121 17 P 1S 0.00014 0.00014 0.00075 -0.00075 -0.00075 122 2S -0.00096 -0.00096 -0.00411 0.00411 0.00411 123 2PX 0.00105 0.00105 0.00174 -0.00174 -0.00366 124 2PY -0.00190 0.00105 0.00174 -0.00366 -0.00174 125 2PZ -0.00105 0.00190 -0.00366 0.00174 0.00174 126 3S 0.00188 0.00188 0.00929 -0.00929 -0.00929 127 3PX -0.00119 -0.00119 -0.00391 0.00391 0.00846 128 3PY 0.00399 -0.00119 -0.00391 0.00846 0.00391 129 3PZ 0.00119 -0.00399 0.00846 -0.00391 -0.00391 130 4S 0.00105 0.00105 0.00277 -0.00277 -0.00277 131 4PX -0.00108 -0.00108 -0.00145 0.00145 -0.00043 132 4PY 0.00085 -0.00108 -0.00145 -0.00043 0.00145 133 4PZ 0.00108 -0.00085 -0.00043 -0.00145 -0.00145 134 5XX 0.00012 0.00012 0.00026 -0.00026 0.00080 135 5YY -0.00034 0.00012 0.00026 0.00080 -0.00026 136 5ZZ 0.00012 -0.00034 -0.00080 -0.00026 -0.00026 137 5XY -0.00023 -0.00048 0.00207 -0.00019 -0.00019 138 5XZ 0.00048 0.00023 -0.00019 0.00207 0.00019 139 5YZ 0.00023 0.00023 -0.00019 0.00019 0.00207 46 47 48 49 50 46 6 H 1S 0.20912 47 2S 0.13571 0.09546 48 3PX 0.00540 0.00286 0.00028 49 3PY -0.00414 -0.00236 -0.00010 0.00026 50 3PZ -0.00540 -0.00286 -0.00015 0.00010 0.00028 51 7 H 1S -0.01755 -0.02615 -0.00244 -0.00350 -0.00291 52 2S -0.02615 -0.02200 -0.00268 -0.00186 -0.00112 53 3PX -0.00244 -0.00268 0.00000 -0.00008 -0.00006 54 3PY 0.00291 0.00112 0.00006 -0.00010 -0.00025 55 3PZ 0.00350 0.00186 0.00008 -0.00025 -0.00010 56 8 H 1S -0.01755 -0.02615 0.00291 -0.00350 0.00244 57 2S -0.02615 -0.02200 0.00112 -0.00186 0.00268 58 3PX -0.00350 -0.00186 -0.00010 0.00025 0.00008 59 3PY 0.00291 0.00112 0.00025 -0.00010 -0.00006 60 3PZ 0.00244 0.00268 -0.00006 0.00008 0.00000 61 9 C 1S 0.00239 -0.00117 0.00004 0.00003 -0.00004 62 2S -0.00332 0.00104 -0.00019 -0.00011 0.00024 63 2PX -0.00121 -0.00152 0.00004 -0.00051 0.00029 64 2PY 0.00383 0.01074 0.00033 0.00040 -0.00082 65 2PZ -0.00886 -0.00328 -0.00028 0.00004 0.00049 66 3S -0.01648 -0.00901 -0.00005 -0.00034 0.00130 67 3PX -0.00350 -0.00283 0.00011 -0.00034 0.00041 68 3PY -0.00495 0.00068 -0.00020 0.00034 -0.00051 69 3PZ -0.01466 -0.00888 -0.00041 -0.00011 0.00056 70 4XX 0.00065 0.00056 -0.00001 -0.00005 0.00001 71 4YY 0.00008 -0.00012 0.00000 0.00002 -0.00003 72 4ZZ 0.00015 -0.00013 0.00002 0.00004 -0.00005 73 4XY 0.00031 -0.00010 0.00002 0.00001 -0.00004 74 4XZ -0.00052 -0.00073 -0.00002 -0.00002 0.00005 75 4YZ 0.00024 0.00052 -0.00003 -0.00004 0.00005 76 10 H 1S 0.00272 0.00398 0.00025 0.00007 -0.00046 77 2S 0.00073 0.00067 0.00028 0.00037 -0.00054 78 3PX 0.00003 -0.00006 -0.00001 -0.00002 0.00002 79 3PY 0.00010 0.00004 0.00001 0.00002 -0.00002 80 3PZ 0.00006 0.00027 0.00000 -0.00001 0.00001 81 11 H 1S 0.00050 -0.00220 -0.00014 -0.00007 0.00015 82 2S -0.00220 -0.00406 -0.00018 -0.00017 0.00015 83 3PX -0.00014 -0.00018 -0.00001 -0.00001 0.00001 84 3PY 0.00007 0.00017 0.00001 0.00001 0.00000 85 3PZ -0.00015 -0.00015 -0.00001 0.00000 0.00001 86 12 H 1S -0.00093 0.00559 -0.00007 0.00021 -0.00009 87 2S 0.00559 0.00866 0.00013 -0.00003 -0.00008 88 3PX -0.00007 0.00013 0.00000 0.00001 0.00000 89 3PY -0.00009 -0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00021 -0.00003 0.00001 -0.00001 0.00000 91 13 C 1S -0.00687 -0.00593 0.00016 0.00023 -0.00016 92 2S 0.01144 0.01102 -0.00026 -0.00039 0.00026 93 2PX -0.02303 -0.03105 0.00063 0.00091 -0.00048 94 2PY 0.00746 0.01122 -0.00021 -0.00067 0.00021 95 2PZ 0.02303 0.03105 -0.00048 -0.00091 0.00063 96 3S 0.04776 0.04009 0.00043 -0.00069 -0.00043 97 3PX -0.01994 -0.02186 -0.00009 0.00056 -0.00026 98 3PY 0.01548 0.01337 0.00016 -0.00044 -0.00016 99 3PZ 0.01994 0.02186 -0.00026 -0.00056 -0.00009 100 4XX -0.00091 -0.00072 0.00000 0.00003 0.00000 101 4YY 0.00017 0.00009 -0.00001 -0.00005 0.00001 102 4ZZ -0.00091 -0.00072 0.00000 0.00003 0.00000 103 4XY -0.00143 -0.00168 0.00002 0.00005 -0.00003 104 4XZ 0.00093 0.00061 -0.00001 -0.00003 0.00001 105 4YZ 0.00143 0.00168 -0.00003 -0.00005 0.00002 106 14 H 1S 0.00272 0.00073 0.00006 0.00003 0.00010 107 2S 0.00398 0.00067 0.00027 -0.00006 0.00004 108 3PX -0.00046 -0.00054 0.00001 0.00002 -0.00002 109 3PY 0.00025 0.00028 0.00000 -0.00001 0.00001 110 3PZ 0.00007 0.00037 -0.00001 -0.00002 0.00002 111 15 H 1S 0.00272 0.00073 -0.00010 0.00003 -0.00006 112 2S 0.00398 0.00067 -0.00004 -0.00006 -0.00027 113 3PX -0.00007 -0.00037 0.00002 0.00002 -0.00001 114 3PY 0.00025 0.00028 -0.00001 -0.00001 0.00000 115 3PZ 0.00046 0.00054 -0.00002 -0.00002 0.00001 116 16 H 1S -0.01379 -0.01801 0.00028 0.00045 -0.00028 117 2S -0.01801 -0.01968 0.00028 0.00072 -0.00028 118 3PX -0.00028 -0.00028 0.00001 0.00002 0.00000 119 3PY 0.00045 0.00072 -0.00002 -0.00003 0.00002 120 3PZ 0.00028 0.00028 0.00000 -0.00002 0.00001 121 17 P 1S -0.00308 -0.00481 0.00001 0.00029 -0.00001 122 2S 0.01280 0.01784 -0.00036 -0.00122 0.00036 123 2PX -0.00764 -0.01921 0.00072 0.00107 -0.00078 124 2PY -0.00928 -0.00790 0.00047 0.00097 -0.00047 125 2PZ 0.00764 0.01921 -0.00078 -0.00107 0.00072 126 3S -0.03420 -0.03347 0.00118 0.00308 -0.00118 127 3PX 0.02443 0.04202 -0.00241 -0.00350 0.00289 128 3PY 0.02281 0.01869 -0.00135 -0.00240 0.00135 129 3PZ -0.02443 -0.04202 0.00289 0.00350 -0.00241 130 4S -0.02598 -0.01635 -0.00046 0.00179 0.00046 131 4PX -0.00504 -0.00238 0.00015 -0.00097 0.00102 132 4PY 0.03964 0.02699 0.00088 -0.00079 -0.00088 133 4PZ 0.00504 0.00238 0.00102 0.00097 0.00015 134 5XX 0.00775 0.00472 -0.00009 -0.00008 -0.00042 135 5YY -0.01286 -0.00799 -0.00031 -0.00002 0.00031 136 5ZZ 0.00775 0.00472 0.00042 -0.00008 0.00009 137 5XY -0.00804 -0.01052 0.00014 0.00033 -0.00058 138 5XZ -0.01319 -0.00841 -0.00069 -0.00018 0.00069 139 5YZ 0.00804 0.01052 -0.00058 -0.00033 0.00014 51 52 53 54 55 51 7 H 1S 0.20912 52 2S 0.13571 0.09546 53 3PX 0.00540 0.00286 0.00028 54 3PY 0.00540 0.00286 0.00015 0.00028 55 3PZ 0.00414 0.00236 0.00010 0.00010 0.00026 56 8 H 1S -0.01755 -0.02615 0.00291 -0.00244 0.00350 57 2S -0.02615 -0.02200 0.00112 -0.00268 0.00186 58 3PX -0.00350 -0.00186 -0.00010 -0.00008 -0.00025 59 3PY -0.00244 -0.00268 0.00006 0.00000 0.00008 60 3PZ -0.00291 -0.00112 -0.00025 -0.00006 -0.00010 61 9 C 1S 0.00239 -0.00117 0.00004 0.00004 -0.00003 62 2S -0.00332 0.00104 -0.00019 -0.00024 0.00011 63 2PX -0.00121 -0.00152 0.00004 -0.00029 0.00051 64 2PY 0.00886 0.00328 0.00028 0.00049 0.00004 65 2PZ -0.00383 -0.01074 -0.00033 -0.00082 0.00040 66 3S -0.01648 -0.00901 -0.00005 -0.00130 0.00034 67 3PX -0.00350 -0.00283 0.00011 -0.00041 0.00034 68 3PY 0.01466 0.00888 0.00041 0.00056 -0.00011 69 3PZ 0.00495 -0.00068 0.00020 -0.00051 0.00034 70 4XX 0.00065 0.00056 -0.00001 -0.00001 0.00005 71 4YY 0.00015 -0.00013 0.00002 0.00005 -0.00004 72 4ZZ 0.00008 -0.00012 0.00000 0.00003 -0.00002 73 4XY 0.00052 0.00073 0.00002 0.00005 -0.00002 74 4XZ -0.00031 0.00010 -0.00002 -0.00004 0.00001 75 4YZ 0.00024 0.00052 -0.00003 -0.00005 0.00004 76 10 H 1S 0.00272 0.00398 0.00025 0.00046 -0.00007 77 2S 0.00073 0.00067 0.00028 0.00054 -0.00037 78 3PX 0.00003 -0.00006 -0.00001 -0.00002 0.00002 79 3PY -0.00006 -0.00027 0.00000 0.00001 -0.00001 80 3PZ -0.00010 -0.00004 -0.00001 -0.00002 0.00002 81 11 H 1S -0.00093 0.00559 -0.00007 0.00009 -0.00021 82 2S 0.00559 0.00866 0.00013 0.00008 0.00003 83 3PX -0.00007 0.00013 0.00000 0.00000 -0.00001 84 3PY -0.00021 0.00003 -0.00001 0.00000 -0.00001 85 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 86 12 H 1S 0.00050 -0.00220 -0.00014 -0.00015 0.00007 87 2S -0.00220 -0.00406 -0.00018 -0.00015 0.00017 88 3PX -0.00014 -0.00018 -0.00001 -0.00001 0.00001 89 3PY 0.00015 0.00015 0.00001 0.00001 0.00000 90 3PZ -0.00007 -0.00017 -0.00001 0.00000 0.00001 91 13 C 1S 0.00239 -0.00117 0.00004 0.00004 -0.00003 92 2S -0.00332 0.00104 -0.00024 -0.00019 0.00011 93 2PX 0.00886 0.00328 0.00049 0.00028 0.00004 94 2PY -0.00121 -0.00152 -0.00029 0.00004 0.00051 95 2PZ -0.00383 -0.01074 -0.00082 -0.00033 0.00040 96 3S -0.01648 -0.00901 -0.00130 -0.00005 0.00034 97 3PX 0.01466 0.00888 0.00056 0.00041 -0.00011 98 3PY -0.00350 -0.00283 -0.00041 0.00011 0.00034 99 3PZ 0.00495 -0.00068 -0.00051 0.00020 0.00034 100 4XX 0.00015 -0.00013 0.00005 0.00002 -0.00004 101 4YY 0.00065 0.00056 -0.00001 -0.00001 0.00005 102 4ZZ 0.00008 -0.00012 0.00003 0.00000 -0.00002 103 4XY 0.00052 0.00073 0.00005 0.00002 -0.00002 104 4XZ 0.00024 0.00052 -0.00005 -0.00003 0.00004 105 4YZ -0.00031 0.00010 -0.00004 -0.00002 0.00001 106 14 H 1S 0.00050 -0.00220 -0.00015 -0.00014 0.00007 107 2S -0.00220 -0.00406 -0.00015 -0.00018 0.00017 108 3PX 0.00015 0.00015 0.00001 0.00001 0.00000 109 3PY -0.00014 -0.00018 -0.00001 -0.00001 0.00001 110 3PZ -0.00007 -0.00017 0.00000 -0.00001 0.00001 111 15 H 1S -0.00093 0.00559 0.00009 -0.00007 -0.00021 112 2S 0.00559 0.00866 0.00008 0.00013 0.00003 113 3PX -0.00021 0.00003 0.00000 -0.00001 -0.00001 114 3PY -0.00007 0.00013 0.00000 0.00000 -0.00001 115 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 116 16 H 1S 0.00272 0.00398 0.00046 0.00025 -0.00007 117 2S 0.00073 0.00067 0.00054 0.00028 -0.00037 118 3PX -0.00006 -0.00027 0.00001 0.00000 -0.00001 119 3PY 0.00003 -0.00006 -0.00002 -0.00001 0.00002 120 3PZ -0.00010 -0.00004 -0.00002 -0.00001 0.00002 121 17 P 1S -0.00308 -0.00481 0.00001 0.00001 -0.00029 122 2S 0.01280 0.01784 -0.00036 -0.00036 0.00122 123 2PX -0.00764 -0.01921 0.00072 0.00078 -0.00107 124 2PY -0.00764 -0.01921 0.00078 0.00072 -0.00107 125 2PZ 0.00928 0.00790 -0.00047 -0.00047 0.00097 126 3S -0.03420 -0.03347 0.00118 0.00118 -0.00308 127 3PX 0.02443 0.04202 -0.00241 -0.00289 0.00350 128 3PY 0.02443 0.04202 -0.00289 -0.00241 0.00350 129 3PZ -0.02281 -0.01869 0.00135 0.00135 -0.00240 130 4S -0.02598 -0.01635 -0.00046 -0.00046 -0.00179 131 4PX -0.00504 -0.00238 0.00015 -0.00102 0.00097 132 4PY -0.00504 -0.00238 -0.00102 0.00015 0.00097 133 4PZ -0.03964 -0.02699 -0.00088 -0.00088 -0.00079 134 5XX 0.00775 0.00472 -0.00009 0.00042 0.00008 135 5YY 0.00775 0.00472 0.00042 -0.00009 0.00008 136 5ZZ -0.01286 -0.00799 -0.00031 -0.00031 0.00002 137 5XY 0.01319 0.00841 0.00069 0.00069 -0.00018 138 5XZ 0.00804 0.01052 -0.00014 -0.00058 0.00033 139 5YZ 0.00804 0.01052 -0.00058 -0.00014 0.00033 56 57 58 59 60 56 8 H 1S 0.20912 57 2S 0.13571 0.09546 58 3PX -0.00414 -0.00236 0.00026 59 3PY 0.00540 0.00286 -0.00010 0.00028 60 3PZ -0.00540 -0.00286 0.00010 -0.00015 0.00028 61 9 C 1S -0.00687 -0.00593 0.00023 0.00016 -0.00016 62 2S 0.01144 0.01102 -0.00039 -0.00026 0.00026 63 2PX 0.00746 0.01122 -0.00067 -0.00021 0.00021 64 2PY -0.02303 -0.03105 0.00091 0.00063 -0.00048 65 2PZ 0.02303 0.03105 -0.00091 -0.00048 0.00063 66 3S 0.04776 0.04009 -0.00069 0.00043 -0.00043 67 3PX 0.01548 0.01337 -0.00044 0.00016 -0.00016 68 3PY -0.01994 -0.02186 0.00056 -0.00009 -0.00026 69 3PZ 0.01994 0.02186 -0.00056 -0.00026 -0.00009 70 4XX 0.00017 0.00009 -0.00005 -0.00001 0.00001 71 4YY -0.00091 -0.00072 0.00003 0.00000 0.00000 72 4ZZ -0.00091 -0.00072 0.00003 0.00000 0.00000 73 4XY -0.00143 -0.00168 0.00005 0.00002 -0.00003 74 4XZ 0.00143 0.00168 -0.00005 -0.00003 0.00002 75 4YZ 0.00093 0.00061 -0.00003 -0.00001 0.00001 76 10 H 1S -0.01379 -0.01801 0.00045 0.00028 -0.00028 77 2S -0.01801 -0.01968 0.00072 0.00028 -0.00028 78 3PX 0.00045 0.00072 -0.00003 -0.00002 0.00002 79 3PY -0.00028 -0.00028 0.00002 0.00001 0.00000 80 3PZ 0.00028 0.00028 -0.00002 0.00000 0.00001 81 11 H 1S 0.00272 0.00073 0.00003 -0.00010 -0.00006 82 2S 0.00398 0.00067 -0.00006 -0.00004 -0.00027 83 3PX 0.00025 0.00028 -0.00001 -0.00001 0.00000 84 3PY -0.00007 -0.00037 0.00002 0.00002 -0.00001 85 3PZ 0.00046 0.00054 -0.00002 -0.00002 0.00001 86 12 H 1S 0.00272 0.00073 0.00003 0.00006 0.00010 87 2S 0.00398 0.00067 -0.00006 0.00027 0.00004 88 3PX 0.00025 0.00028 -0.00001 0.00000 0.00001 89 3PY -0.00046 -0.00054 0.00002 0.00001 -0.00002 90 3PZ 0.00007 0.00037 -0.00002 -0.00001 0.00002 91 13 C 1S 0.00239 -0.00117 0.00003 0.00004 -0.00004 92 2S -0.00332 0.00104 -0.00011 -0.00019 0.00024 93 2PX 0.00383 0.01074 0.00040 0.00033 -0.00082 94 2PY -0.00121 -0.00152 -0.00051 0.00004 0.00029 95 2PZ -0.00886 -0.00328 0.00004 -0.00028 0.00049 96 3S -0.01648 -0.00901 -0.00034 -0.00005 0.00130 97 3PX -0.00495 0.00068 0.00034 -0.00020 -0.00051 98 3PY -0.00350 -0.00283 -0.00034 0.00011 0.00041 99 3PZ -0.01466 -0.00888 -0.00011 -0.00041 0.00056 100 4XX 0.00008 -0.00012 0.00002 0.00000 -0.00003 101 4YY 0.00065 0.00056 -0.00005 -0.00001 0.00001 102 4ZZ 0.00015 -0.00013 0.00004 0.00002 -0.00005 103 4XY 0.00031 -0.00010 0.00001 0.00002 -0.00004 104 4XZ 0.00024 0.00052 -0.00004 -0.00003 0.00005 105 4YZ -0.00052 -0.00073 -0.00002 -0.00002 0.00005 106 14 H 1S -0.00093 0.00559 0.00021 -0.00007 -0.00009 107 2S 0.00559 0.00866 -0.00003 0.00013 -0.00008 108 3PX -0.00009 -0.00008 0.00000 0.00000 0.00000 109 3PY -0.00007 0.00013 0.00001 0.00000 0.00000 110 3PZ 0.00021 -0.00003 -0.00001 0.00001 0.00000 111 15 H 1S 0.00050 -0.00220 -0.00007 -0.00014 0.00015 112 2S -0.00220 -0.00406 -0.00017 -0.00018 0.00015 113 3PX 0.00007 0.00017 0.00001 0.00001 0.00000 114 3PY -0.00014 -0.00018 -0.00001 -0.00001 0.00001 115 3PZ -0.00015 -0.00015 0.00000 -0.00001 0.00001 116 16 H 1S 0.00272 0.00398 0.00007 0.00025 -0.00046 117 2S 0.00073 0.00067 0.00037 0.00028 -0.00054 118 3PX 0.00010 0.00004 0.00002 0.00001 -0.00002 119 3PY 0.00003 -0.00006 -0.00002 -0.00001 0.00002 120 3PZ 0.00006 0.00027 -0.00001 0.00000 0.00001 121 17 P 1S -0.00308 -0.00481 0.00029 0.00001 -0.00001 122 2S 0.01280 0.01784 -0.00122 -0.00036 0.00036 123 2PX -0.00928 -0.00790 0.00097 0.00047 -0.00047 124 2PY -0.00764 -0.01921 0.00107 0.00072 -0.00078 125 2PZ 0.00764 0.01921 -0.00107 -0.00078 0.00072 126 3S -0.03420 -0.03347 0.00308 0.00118 -0.00118 127 3PX 0.02281 0.01869 -0.00240 -0.00135 0.00135 128 3PY 0.02443 0.04202 -0.00350 -0.00241 0.00289 129 3PZ -0.02443 -0.04202 0.00350 0.00289 -0.00241 130 4S -0.02598 -0.01635 0.00179 -0.00046 0.00046 131 4PX 0.03964 0.02699 -0.00079 0.00088 -0.00088 132 4PY -0.00504 -0.00238 -0.00097 0.00015 0.00102 133 4PZ 0.00504 0.00238 0.00097 0.00102 0.00015 134 5XX -0.01286 -0.00799 -0.00002 -0.00031 0.00031 135 5YY 0.00775 0.00472 -0.00008 -0.00009 -0.00042 136 5ZZ 0.00775 0.00472 -0.00008 0.00042 0.00009 137 5XY -0.00804 -0.01052 0.00033 0.00014 -0.00058 138 5XZ 0.00804 0.01052 -0.00033 -0.00058 0.00014 139 5YZ -0.01319 -0.00841 -0.00018 -0.00069 0.00069 61 62 63 64 65 61 9 C 1S 2.05229 62 2S -0.05465 0.30133 63 2PX 0.00424 -0.00788 0.39850 64 2PY -0.00424 0.00788 0.01570 0.39850 65 2PZ 0.00424 -0.00788 -0.01570 0.01570 0.39850 66 3S -0.18914 0.29756 0.01076 -0.01076 0.01076 67 3PX -0.00697 0.00828 0.18837 0.01035 -0.01035 68 3PY 0.00697 -0.00828 0.01035 0.18837 0.01035 69 3PZ -0.00697 0.00828 -0.01035 0.01035 0.18837 70 4XX -0.01492 -0.00666 0.00492 0.00105 -0.00105 71 4YY -0.01492 -0.00666 -0.00105 -0.00492 -0.00105 72 4ZZ -0.01492 -0.00666 -0.00105 0.00105 0.00492 73 4XY 0.00042 -0.00015 0.00022 -0.00022 -0.01793 74 4XZ -0.00042 0.00015 -0.00022 -0.01793 -0.00022 75 4YZ 0.00042 -0.00015 -0.01793 -0.00022 0.00022 76 10 H 1S -0.05686 0.10900 0.15432 0.15166 -0.15166 77 2S -0.01380 0.03387 0.10362 0.11354 -0.11354 78 3PX 0.00334 -0.00576 0.00376 -0.00458 0.00458 79 3PY 0.00343 -0.00613 -0.00533 0.00191 0.00533 80 3PZ -0.00343 0.00613 0.00533 0.00533 0.00191 81 11 H 1S -0.05686 0.10900 -0.15166 -0.15432 -0.15166 82 2S -0.01380 0.03387 -0.11354 -0.10362 -0.11354 83 3PX -0.00343 0.00613 0.00191 -0.00533 -0.00533 84 3PY -0.00334 0.00576 -0.00458 0.00376 -0.00458 85 3PZ -0.00343 0.00613 -0.00533 -0.00533 0.00191 86 12 H 1S -0.05686 0.10900 -0.15166 0.15166 0.15432 87 2S -0.01380 0.03387 -0.11354 0.11354 0.10362 88 3PX -0.00343 0.00613 0.00191 0.00533 0.00533 89 3PY 0.00343 -0.00613 0.00533 0.00191 -0.00533 90 3PZ 0.00334 -0.00576 0.00458 -0.00458 0.00376 91 13 C 1S -0.00213 0.00488 0.00919 -0.00919 -0.00107 92 2S 0.00488 -0.00949 -0.01744 0.01744 -0.00148 93 2PX -0.00919 0.01744 0.02825 -0.03836 0.00798 94 2PY 0.00919 -0.01744 -0.03836 0.02825 -0.00798 95 2PZ -0.00107 -0.00148 -0.00798 0.00798 -0.00246 96 3S 0.00375 -0.01094 -0.04901 0.04901 0.03188 97 3PX -0.00311 0.00738 0.01007 -0.03863 -0.00204 98 3PY 0.00311 -0.00738 -0.03863 0.01007 0.00204 99 3PZ -0.00256 0.00115 -0.01401 0.01401 0.00893 100 4XX -0.00031 0.00052 0.00143 -0.00167 0.00010 101 4YY -0.00031 0.00052 0.00167 -0.00143 0.00010 102 4ZZ -0.00005 0.00014 -0.00101 0.00101 -0.00149 103 4XY 0.00068 -0.00091 -0.00251 0.00251 -0.00121 104 4XZ -0.00048 0.00104 0.00213 -0.00206 0.00019 105 4YZ 0.00048 -0.00104 -0.00206 0.00213 -0.00019 106 14 H 1S -0.00687 0.01144 0.02303 -0.02303 0.00746 107 2S -0.00593 0.01102 0.03105 -0.03105 0.01122 108 3PX -0.00016 0.00026 0.00063 -0.00048 0.00021 109 3PY 0.00016 -0.00026 -0.00048 0.00063 -0.00021 110 3PZ 0.00023 -0.00039 -0.00091 0.00091 -0.00067 111 15 H 1S 0.00239 -0.00332 -0.00383 0.00886 -0.00121 112 2S -0.00117 0.00104 -0.01074 0.00328 -0.00152 113 3PX -0.00003 0.00011 0.00040 0.00004 0.00051 114 3PY 0.00004 -0.00024 -0.00082 0.00049 -0.00029 115 3PZ 0.00004 -0.00019 -0.00033 0.00028 0.00004 116 16 H 1S 0.00239 -0.00332 -0.00886 0.00383 -0.00121 117 2S -0.00117 0.00104 -0.00328 0.01074 -0.00152 118 3PX -0.00004 0.00024 0.00049 -0.00082 0.00029 119 3PY 0.00003 -0.00011 0.00004 0.00040 -0.00051 120 3PZ 0.00004 -0.00019 -0.00028 0.00033 0.00004 121 17 P 1S -0.00233 0.00377 0.01138 -0.01138 0.01138 122 2S 0.01051 -0.01726 -0.05051 0.05051 -0.05051 123 2PX -0.01475 0.02771 0.04052 -0.05165 0.05165 124 2PY 0.01475 -0.02771 -0.05165 0.04052 -0.05165 125 2PZ -0.01475 0.02771 0.05165 -0.05165 0.04052 126 3S -0.01627 0.02108 0.11125 -0.11125 0.11125 127 3PX 0.03309 -0.06578 -0.11020 0.13040 -0.13040 128 3PY -0.03309 0.06578 0.13040 -0.11020 0.13040 129 3PZ 0.03309 -0.06578 -0.13040 0.13040 -0.11020 130 4S 0.03153 -0.03146 0.03793 -0.03793 0.03793 131 4PX -0.00690 0.00709 0.02345 0.04047 -0.04047 132 4PY 0.00690 -0.00709 0.04047 0.02345 0.04047 133 4PZ -0.00690 0.00709 -0.04047 0.04047 0.02345 134 5XX -0.00077 0.00111 -0.02049 -0.00834 0.00834 135 5YY -0.00077 0.00111 0.00834 0.02049 0.00834 136 5ZZ -0.00077 0.00111 0.00834 -0.00834 -0.02049 137 5XY 0.00896 -0.01710 -0.00991 0.00991 -0.03532 138 5XZ -0.00896 0.01710 0.00991 -0.03532 0.00991 139 5YZ 0.00896 -0.01710 -0.03532 0.00991 -0.00991 66 67 68 69 70 66 3S 0.32707 67 3PX 0.02307 0.09280 68 3PY -0.02307 0.00475 0.09280 69 3PZ 0.02307 -0.00475 0.00475 0.09280 70 4XX -0.00575 0.00199 0.00081 -0.00081 0.00038 71 4YY -0.00575 -0.00081 -0.00199 -0.00081 0.00024 72 4ZZ -0.00575 -0.00081 0.00081 0.00199 0.00024 73 4XY -0.00088 0.00030 -0.00030 -0.00839 0.00002 74 4XZ 0.00088 -0.00030 -0.00839 -0.00030 -0.00002 75 4YZ -0.00088 -0.00839 -0.00030 0.00030 -0.00018 76 10 H 1S 0.10280 0.07935 0.06730 -0.06730 0.00041 77 2S 0.02825 0.05138 0.05178 -0.05178 0.00089 78 3PX -0.00534 0.00142 -0.00186 0.00186 0.00014 79 3PY -0.00630 -0.00276 0.00115 0.00231 0.00004 80 3PZ 0.00630 0.00276 0.00231 0.00115 -0.00004 81 11 H 1S 0.10280 -0.06730 -0.07935 -0.06730 -0.00383 82 2S 0.02825 -0.05178 -0.05138 -0.05178 -0.00187 83 3PX 0.00630 0.00115 -0.00276 -0.00231 -0.00010 84 3PY 0.00534 -0.00186 0.00142 -0.00186 -0.00014 85 3PZ 0.00630 -0.00231 -0.00276 0.00115 -0.00020 86 12 H 1S 0.10280 -0.06730 0.06730 0.07935 -0.00383 87 2S 0.02825 -0.05178 0.05178 0.05138 -0.00187 88 3PX 0.00630 0.00115 0.00231 0.00276 -0.00010 89 3PY -0.00630 0.00231 0.00115 -0.00276 0.00020 90 3PZ -0.00534 0.00186 -0.00186 0.00142 0.00014 91 13 C 1S 0.00375 0.00311 -0.00311 -0.00256 -0.00031 92 2S -0.01094 -0.00738 0.00738 0.00115 0.00052 93 2PX 0.04901 0.01007 -0.03863 0.01401 -0.00143 94 2PY -0.04901 -0.03863 0.01007 -0.01401 0.00167 95 2PZ 0.03188 0.00204 -0.00204 0.00893 0.00010 96 3S -0.01950 -0.02192 0.02192 0.01248 0.00033 97 3PX 0.02192 0.00183 -0.02687 0.00460 -0.00076 98 3PY -0.02192 -0.02687 0.00183 -0.00460 0.00045 99 3PZ 0.01248 -0.00460 0.00460 0.00851 -0.00005 100 4XX 0.00033 0.00076 -0.00045 -0.00005 -0.00002 101 4YY 0.00033 0.00045 -0.00076 -0.00005 0.00004 102 4ZZ 0.00067 -0.00037 0.00037 -0.00048 -0.00003 103 4XY -0.00251 -0.00140 0.00140 -0.00089 -0.00002 104 4XZ 0.00265 0.00195 -0.00100 0.00061 -0.00006 105 4YZ -0.00265 -0.00100 0.00195 -0.00061 0.00009 106 14 H 1S 0.04776 0.01994 -0.01994 0.01548 -0.00091 107 2S 0.04009 0.02186 -0.02186 0.01337 -0.00072 108 3PX -0.00043 -0.00009 -0.00026 -0.00016 0.00000 109 3PY 0.00043 -0.00026 -0.00009 0.00016 0.00000 110 3PZ -0.00069 -0.00056 0.00056 -0.00044 0.00003 111 15 H 1S -0.01648 0.00495 0.01466 -0.00350 0.00008 112 2S -0.00901 -0.00068 0.00888 -0.00283 -0.00012 113 3PX 0.00034 0.00034 -0.00011 0.00034 -0.00002 114 3PY -0.00130 -0.00051 0.00056 -0.00041 0.00003 115 3PZ -0.00005 0.00020 0.00041 0.00011 0.00000 116 16 H 1S -0.01648 -0.01466 -0.00495 -0.00350 0.00015 117 2S -0.00901 -0.00888 0.00068 -0.00283 -0.00013 118 3PX 0.00130 0.00056 -0.00051 0.00041 -0.00005 119 3PY -0.00034 -0.00011 0.00034 -0.00034 0.00004 120 3PZ -0.00005 -0.00041 -0.00020 0.00011 0.00002 121 17 P 1S 0.00355 0.00292 -0.00292 0.00292 0.00014 122 2S -0.01006 -0.01381 0.01381 -0.01381 -0.00096 123 2PX 0.03931 0.02106 -0.02417 0.02417 -0.00190 124 2PY -0.03931 -0.02417 0.02106 -0.02417 -0.00105 125 2PZ 0.03931 0.02417 -0.02417 0.02106 0.00105 126 3S -0.00106 0.03382 -0.03382 0.03382 0.00188 127 3PX -0.07873 -0.05646 0.06019 -0.06019 0.00399 128 3PY 0.07873 0.06019 -0.05646 0.06019 0.00119 129 3PZ -0.07873 -0.06019 0.06019 -0.05646 -0.00119 130 4S -0.03858 0.01021 -0.01021 0.01021 0.00105 131 4PX 0.01784 0.01112 0.01354 -0.01354 0.00085 132 4PY -0.01784 0.01354 0.01112 0.01354 0.00108 133 4PZ 0.01784 -0.01354 0.01354 0.01112 -0.00108 134 5XX 0.00139 -0.01155 -0.00521 0.00521 -0.00034 135 5YY 0.00139 0.00521 0.01155 0.00521 0.00012 136 5ZZ 0.00139 0.00521 -0.00521 -0.01155 0.00012 137 5XY -0.02500 -0.00696 0.00696 -0.01765 0.00023 138 5XZ 0.02500 0.00696 -0.01765 0.00696 -0.00023 139 5YZ -0.02500 -0.01765 0.00696 -0.00696 0.00048 71 72 73 74 75 71 4YY 0.00038 72 4ZZ 0.00024 0.00038 73 4XY 0.00002 -0.00018 0.00087 74 4XZ 0.00018 -0.00002 -0.00001 0.00087 75 4YZ 0.00002 0.00002 0.00001 -0.00001 0.00087 76 10 H 1S -0.00383 -0.00383 0.00670 -0.00670 -0.00691 77 2S -0.00187 -0.00187 0.00522 -0.00522 -0.00475 78 3PX 0.00014 0.00014 -0.00021 0.00021 -0.00016 79 3PY 0.00010 0.00020 -0.00022 -0.00010 0.00024 80 3PZ -0.00020 -0.00010 -0.00010 -0.00022 -0.00024 81 11 H 1S 0.00041 -0.00383 0.00670 0.00691 0.00670 82 2S 0.00089 -0.00187 0.00522 0.00475 0.00522 83 3PX -0.00004 -0.00020 0.00022 0.00024 -0.00010 84 3PY -0.00014 -0.00014 0.00021 -0.00016 0.00021 85 3PZ -0.00004 -0.00010 -0.00010 0.00024 0.00022 86 12 H 1S -0.00383 0.00041 -0.00691 -0.00670 0.00670 87 2S -0.00187 0.00089 -0.00475 -0.00522 0.00522 88 3PX -0.00020 -0.00004 -0.00024 -0.00022 -0.00010 89 3PY 0.00010 0.00004 0.00024 -0.00010 -0.00022 90 3PZ 0.00014 0.00014 -0.00016 0.00021 -0.00021 91 13 C 1S -0.00031 -0.00005 0.00068 0.00048 -0.00048 92 2S 0.00052 0.00014 -0.00091 -0.00104 0.00104 93 2PX -0.00167 0.00101 0.00251 0.00213 -0.00206 94 2PY 0.00143 -0.00101 -0.00251 -0.00206 0.00213 95 2PZ 0.00010 -0.00149 -0.00121 -0.00019 0.00019 96 3S 0.00033 0.00067 -0.00251 -0.00265 0.00265 97 3PX -0.00045 0.00037 0.00140 0.00195 -0.00100 98 3PY 0.00076 -0.00037 -0.00140 -0.00100 0.00195 99 3PZ -0.00005 -0.00048 -0.00089 -0.00061 0.00061 100 4XX 0.00004 -0.00003 -0.00002 0.00006 -0.00009 101 4YY -0.00002 -0.00003 -0.00002 0.00009 -0.00006 102 4ZZ -0.00003 -0.00001 0.00009 -0.00002 0.00002 103 4XY -0.00002 0.00009 0.00015 -0.00013 0.00013 104 4XZ -0.00009 0.00002 0.00013 0.00013 -0.00006 105 4YZ 0.00006 -0.00002 -0.00013 -0.00006 0.00013 106 14 H 1S -0.00091 0.00017 0.00093 0.00143 -0.00143 107 2S -0.00072 0.00009 0.00061 0.00168 -0.00168 108 3PX 0.00000 0.00001 0.00001 0.00002 -0.00003 109 3PY 0.00000 -0.00001 -0.00001 -0.00003 0.00002 110 3PZ 0.00003 -0.00005 -0.00003 -0.00005 0.00005 111 15 H 1S 0.00015 0.00065 0.00024 -0.00031 0.00052 112 2S -0.00013 0.00056 0.00052 0.00010 0.00073 113 3PX -0.00004 0.00005 0.00004 0.00001 -0.00002 114 3PY 0.00005 -0.00001 -0.00005 -0.00004 0.00005 115 3PZ 0.00002 -0.00001 -0.00003 -0.00002 0.00002 116 16 H 1S 0.00008 0.00065 0.00024 -0.00052 0.00031 117 2S -0.00012 0.00056 0.00052 -0.00073 -0.00010 118 3PX -0.00003 0.00001 0.00005 0.00005 -0.00004 119 3PY 0.00002 -0.00005 -0.00004 -0.00002 0.00001 120 3PZ 0.00000 -0.00001 -0.00003 -0.00002 0.00002 121 17 P 1S 0.00014 0.00014 -0.00075 0.00075 -0.00075 122 2S -0.00096 -0.00096 0.00411 -0.00411 0.00411 123 2PX 0.00105 0.00105 -0.00174 0.00174 -0.00366 124 2PY 0.00190 -0.00105 0.00174 -0.00366 0.00174 125 2PZ 0.00105 -0.00190 -0.00366 0.00174 -0.00174 126 3S 0.00188 0.00188 -0.00929 0.00929 -0.00929 127 3PX -0.00119 -0.00119 0.00391 -0.00391 0.00846 128 3PY -0.00399 0.00119 -0.00391 0.00846 -0.00391 129 3PZ -0.00119 0.00399 0.00846 -0.00391 0.00391 130 4S 0.00105 0.00105 -0.00277 0.00277 -0.00277 131 4PX -0.00108 -0.00108 0.00145 -0.00145 -0.00043 132 4PY -0.00085 0.00108 -0.00145 -0.00043 -0.00145 133 4PZ -0.00108 0.00085 -0.00043 -0.00145 0.00145 134 5XX 0.00012 0.00012 -0.00026 0.00026 0.00080 135 5YY -0.00034 0.00012 -0.00026 -0.00080 -0.00026 136 5ZZ 0.00012 -0.00034 0.00080 0.00026 -0.00026 137 5XY 0.00023 0.00048 0.00207 -0.00019 0.00019 138 5XZ -0.00048 -0.00023 -0.00019 0.00207 -0.00019 139 5YZ 0.00023 0.00023 0.00019 -0.00019 0.00207 76 77 78 79 80 76 10 H 1S 0.20912 77 2S 0.13571 0.09546 78 3PX -0.00414 -0.00236 0.00026 79 3PY -0.00540 -0.00286 0.00010 0.00028 80 3PZ 0.00540 0.00286 -0.00010 -0.00015 0.00028 81 11 H 1S -0.01755 -0.02615 -0.00350 -0.00291 -0.00244 82 2S -0.02615 -0.02200 -0.00186 -0.00112 -0.00268 83 3PX 0.00291 0.00112 -0.00010 -0.00025 0.00006 84 3PY 0.00350 0.00186 -0.00025 -0.00010 0.00008 85 3PZ -0.00244 -0.00268 -0.00008 -0.00006 0.00000 86 12 H 1S -0.01755 -0.02615 -0.00350 0.00244 0.00291 87 2S -0.02615 -0.02200 -0.00186 0.00268 0.00112 88 3PX 0.00291 0.00112 -0.00010 -0.00006 0.00025 89 3PY 0.00244 0.00268 0.00008 0.00000 -0.00006 90 3PZ -0.00350 -0.00186 0.00025 0.00008 -0.00010 91 13 C 1S 0.00239 -0.00117 0.00003 -0.00004 0.00004 92 2S -0.00332 0.00104 -0.00011 0.00024 -0.00019 93 2PX 0.00383 0.01074 0.00040 -0.00082 0.00033 94 2PY -0.00886 -0.00328 0.00004 0.00049 -0.00028 95 2PZ -0.00121 -0.00152 -0.00051 0.00029 0.00004 96 3S -0.01648 -0.00901 -0.00034 0.00130 -0.00005 97 3PX -0.00495 0.00068 0.00034 -0.00051 -0.00020 98 3PY -0.01466 -0.00888 -0.00011 0.00056 -0.00041 99 3PZ -0.00350 -0.00283 -0.00034 0.00041 0.00011 100 4XX 0.00008 -0.00012 0.00002 -0.00003 0.00000 101 4YY 0.00015 -0.00013 0.00004 -0.00005 0.00002 102 4ZZ 0.00065 0.00056 -0.00005 0.00001 -0.00001 103 4XY 0.00024 0.00052 -0.00004 0.00005 -0.00003 104 4XZ 0.00031 -0.00010 0.00001 -0.00004 0.00002 105 4YZ -0.00052 -0.00073 -0.00002 0.00005 -0.00002 106 14 H 1S 0.00272 0.00398 0.00007 -0.00046 0.00025 107 2S 0.00073 0.00067 0.00037 -0.00054 0.00028 108 3PX 0.00010 0.00004 0.00002 -0.00002 0.00001 109 3PY 0.00006 0.00027 -0.00001 0.00001 0.00000 110 3PZ 0.00003 -0.00006 -0.00002 0.00002 -0.00001 111 15 H 1S 0.00050 -0.00220 -0.00007 0.00015 -0.00014 112 2S -0.00220 -0.00406 -0.00017 0.00015 -0.00018 113 3PX 0.00007 0.00017 0.00001 0.00000 0.00001 114 3PY -0.00015 -0.00015 0.00000 0.00001 -0.00001 115 3PZ -0.00014 -0.00018 -0.00001 0.00001 -0.00001 116 16 H 1S -0.00093 0.00559 0.00021 -0.00009 -0.00007 117 2S 0.00559 0.00866 -0.00003 -0.00008 0.00013 118 3PX -0.00009 -0.00008 0.00000 0.00000 0.00000 119 3PY 0.00021 -0.00003 -0.00001 0.00000 0.00001 120 3PZ -0.00007 0.00013 0.00001 0.00000 0.00000 121 17 P 1S -0.00308 -0.00481 0.00029 -0.00001 0.00001 122 2S 0.01280 0.01784 -0.00122 0.00036 -0.00036 123 2PX -0.00928 -0.00790 0.00097 -0.00047 0.00047 124 2PY 0.00764 0.01921 -0.00107 0.00072 -0.00078 125 2PZ -0.00764 -0.01921 0.00107 -0.00078 0.00072 126 3S -0.03420 -0.03347 0.00308 -0.00118 0.00118 127 3PX 0.02281 0.01869 -0.00240 0.00135 -0.00135 128 3PY -0.02443 -0.04202 0.00350 -0.00241 0.00289 129 3PZ 0.02443 0.04202 -0.00350 0.00289 -0.00241 130 4S -0.02598 -0.01635 0.00179 0.00046 -0.00046 131 4PX 0.03964 0.02699 -0.00079 -0.00088 0.00088 132 4PY 0.00504 0.00238 0.00097 0.00015 0.00102 133 4PZ -0.00504 -0.00238 -0.00097 0.00102 0.00015 134 5XX -0.01286 -0.00799 -0.00002 0.00031 -0.00031 135 5YY 0.00775 0.00472 -0.00008 0.00009 0.00042 136 5ZZ 0.00775 0.00472 -0.00008 -0.00042 -0.00009 137 5XY 0.00804 0.01052 -0.00033 0.00014 -0.00058 138 5XZ -0.00804 -0.01052 0.00033 -0.00058 0.00014 139 5YZ -0.01319 -0.00841 -0.00018 0.00069 -0.00069 81 82 83 84 85 81 11 H 1S 0.20912 82 2S 0.13571 0.09546 83 3PX 0.00540 0.00286 0.00028 84 3PY 0.00414 0.00236 0.00010 0.00026 85 3PZ 0.00540 0.00286 0.00015 0.00010 0.00028 86 12 H 1S -0.01755 -0.02615 -0.00244 0.00350 0.00291 87 2S -0.02615 -0.02200 -0.00268 0.00186 0.00112 88 3PX -0.00244 -0.00268 0.00000 0.00008 0.00006 89 3PY -0.00291 -0.00112 -0.00006 -0.00010 -0.00025 90 3PZ -0.00350 -0.00186 -0.00008 -0.00025 -0.00010 91 13 C 1S 0.00239 -0.00117 0.00004 -0.00003 0.00004 92 2S -0.00332 0.00104 -0.00024 0.00011 -0.00019 93 2PX 0.00886 0.00328 0.00049 0.00004 0.00028 94 2PY -0.00383 -0.01074 -0.00082 0.00040 -0.00033 95 2PZ -0.00121 -0.00152 -0.00029 0.00051 0.00004 96 3S -0.01648 -0.00901 -0.00130 0.00034 -0.00005 97 3PX 0.01466 0.00888 0.00056 -0.00011 0.00041 98 3PY 0.00495 -0.00068 -0.00051 0.00034 0.00020 99 3PZ -0.00350 -0.00283 -0.00041 0.00034 0.00011 100 4XX 0.00015 -0.00013 0.00005 -0.00004 0.00002 101 4YY 0.00008 -0.00012 0.00003 -0.00002 0.00000 102 4ZZ 0.00065 0.00056 -0.00001 0.00005 -0.00001 103 4XY 0.00024 0.00052 -0.00005 0.00004 -0.00003 104 4XZ 0.00052 0.00073 0.00005 -0.00002 0.00002 105 4YZ -0.00031 0.00010 -0.00004 0.00001 -0.00002 106 14 H 1S 0.00272 0.00398 0.00046 -0.00007 0.00025 107 2S 0.00073 0.00067 0.00054 -0.00037 0.00028 108 3PX -0.00006 -0.00027 0.00001 -0.00001 0.00000 109 3PY -0.00010 -0.00004 -0.00002 0.00002 -0.00001 110 3PZ 0.00003 -0.00006 -0.00002 0.00002 -0.00001 111 15 H 1S -0.00093 0.00559 0.00009 -0.00021 -0.00007 112 2S 0.00559 0.00866 0.00008 0.00003 0.00013 113 3PX -0.00021 0.00003 0.00000 -0.00001 -0.00001 114 3PY 0.00009 0.00008 0.00000 0.00000 0.00000 115 3PZ -0.00007 0.00013 0.00000 -0.00001 0.00000 116 16 H 1S 0.00050 -0.00220 -0.00015 0.00007 -0.00014 117 2S -0.00220 -0.00406 -0.00015 0.00017 -0.00018 118 3PX 0.00015 0.00015 0.00001 0.00000 0.00001 119 3PY -0.00007 -0.00017 0.00000 0.00001 -0.00001 120 3PZ -0.00014 -0.00018 -0.00001 0.00001 -0.00001 121 17 P 1S -0.00308 -0.00481 0.00001 -0.00029 0.00001 122 2S 0.01280 0.01784 -0.00036 0.00122 -0.00036 123 2PX -0.00764 -0.01921 0.00072 -0.00107 0.00078 124 2PY 0.00928 0.00790 -0.00047 0.00097 -0.00047 125 2PZ -0.00764 -0.01921 0.00078 -0.00107 0.00072 126 3S -0.03420 -0.03347 0.00118 -0.00308 0.00118 127 3PX 0.02443 0.04202 -0.00241 0.00350 -0.00289 128 3PY -0.02281 -0.01869 0.00135 -0.00240 0.00135 129 3PZ 0.02443 0.04202 -0.00289 0.00350 -0.00241 130 4S -0.02598 -0.01635 -0.00046 -0.00179 -0.00046 131 4PX -0.00504 -0.00238 0.00015 0.00097 -0.00102 132 4PY -0.03964 -0.02699 -0.00088 -0.00079 -0.00088 133 4PZ -0.00504 -0.00238 -0.00102 0.00097 0.00015 134 5XX 0.00775 0.00472 -0.00009 0.00008 0.00042 135 5YY -0.01286 -0.00799 -0.00031 0.00002 -0.00031 136 5ZZ 0.00775 0.00472 0.00042 0.00008 -0.00009 137 5XY 0.00804 0.01052 -0.00014 0.00033 -0.00058 138 5XZ 0.01319 0.00841 0.00069 -0.00018 0.00069 139 5YZ 0.00804 0.01052 -0.00058 0.00033 -0.00014 86 87 88 89 90 86 12 H 1S 0.20912 87 2S 0.13571 0.09546 88 3PX 0.00540 0.00286 0.00028 89 3PY -0.00540 -0.00286 -0.00015 0.00028 90 3PZ -0.00414 -0.00236 -0.00010 0.00010 0.00026 91 13 C 1S -0.00687 -0.00593 0.00016 -0.00016 0.00023 92 2S 0.01144 0.01102 -0.00026 0.00026 -0.00039 93 2PX -0.02303 -0.03105 0.00063 -0.00048 0.00091 94 2PY 0.02303 0.03105 -0.00048 0.00063 -0.00091 95 2PZ 0.00746 0.01122 -0.00021 0.00021 -0.00067 96 3S 0.04776 0.04009 0.00043 -0.00043 -0.00069 97 3PX -0.01994 -0.02186 -0.00009 -0.00026 0.00056 98 3PY 0.01994 0.02186 -0.00026 -0.00009 -0.00056 99 3PZ 0.01548 0.01337 0.00016 -0.00016 -0.00044 100 4XX -0.00091 -0.00072 0.00000 0.00000 0.00003 101 4YY -0.00091 -0.00072 0.00000 0.00000 0.00003 102 4ZZ 0.00017 0.00009 -0.00001 0.00001 -0.00005 103 4XY 0.00093 0.00061 -0.00001 0.00001 -0.00003 104 4XZ -0.00143 -0.00168 0.00002 -0.00003 0.00005 105 4YZ 0.00143 0.00168 -0.00003 0.00002 -0.00005 106 14 H 1S -0.01379 -0.01801 0.00028 -0.00028 0.00045 107 2S -0.01801 -0.01968 0.00028 -0.00028 0.00072 108 3PX -0.00028 -0.00028 0.00001 0.00000 0.00002 109 3PY 0.00028 0.00028 0.00000 0.00001 -0.00002 110 3PZ 0.00045 0.00072 -0.00002 0.00002 -0.00003 111 15 H 1S 0.00272 0.00073 -0.00010 -0.00006 0.00003 112 2S 0.00398 0.00067 -0.00004 -0.00027 -0.00006 113 3PX -0.00007 -0.00037 0.00002 -0.00001 0.00002 114 3PY 0.00046 0.00054 -0.00002 0.00001 -0.00002 115 3PZ 0.00025 0.00028 -0.00001 0.00000 -0.00001 116 16 H 1S 0.00272 0.00073 0.00006 0.00010 0.00003 117 2S 0.00398 0.00067 0.00027 0.00004 -0.00006 118 3PX -0.00046 -0.00054 0.00001 -0.00002 0.00002 119 3PY 0.00007 0.00037 -0.00001 0.00002 -0.00002 120 3PZ 0.00025 0.00028 0.00000 0.00001 -0.00001 121 17 P 1S -0.00308 -0.00481 0.00001 -0.00001 0.00029 122 2S 0.01280 0.01784 -0.00036 0.00036 -0.00122 123 2PX -0.00764 -0.01921 0.00072 -0.00078 0.00107 124 2PY 0.00764 0.01921 -0.00078 0.00072 -0.00107 125 2PZ -0.00928 -0.00790 0.00047 -0.00047 0.00097 126 3S -0.03420 -0.03347 0.00118 -0.00118 0.00308 127 3PX 0.02443 0.04202 -0.00241 0.00289 -0.00350 128 3PY -0.02443 -0.04202 0.00289 -0.00241 0.00350 129 3PZ 0.02281 0.01869 -0.00135 0.00135 -0.00240 130 4S -0.02598 -0.01635 -0.00046 0.00046 0.00179 131 4PX -0.00504 -0.00238 0.00015 0.00102 -0.00097 132 4PY 0.00504 0.00238 0.00102 0.00015 0.00097 133 4PZ 0.03964 0.02699 0.00088 -0.00088 -0.00079 134 5XX 0.00775 0.00472 -0.00009 -0.00042 -0.00008 135 5YY 0.00775 0.00472 0.00042 0.00009 -0.00008 136 5ZZ -0.01286 -0.00799 -0.00031 0.00031 -0.00002 137 5XY -0.01319 -0.00841 -0.00069 0.00069 -0.00018 138 5XZ -0.00804 -0.01052 0.00014 -0.00058 0.00033 139 5YZ 0.00804 0.01052 -0.00058 0.00014 -0.00033 91 92 93 94 95 91 13 C 1S 2.05229 92 2S -0.05465 0.30133 93 2PX -0.00424 0.00788 0.39850 94 2PY 0.00424 -0.00788 0.01570 0.39850 95 2PZ 0.00424 -0.00788 0.01570 -0.01570 0.39850 96 3S -0.18914 0.29756 -0.01076 0.01076 0.01076 97 3PX 0.00697 -0.00828 0.18837 0.01035 0.01035 98 3PY -0.00697 0.00828 0.01035 0.18837 -0.01035 99 3PZ -0.00697 0.00828 0.01035 -0.01035 0.18837 100 4XX -0.01492 -0.00666 -0.00492 -0.00105 -0.00105 101 4YY -0.01492 -0.00666 0.00105 0.00492 -0.00105 102 4ZZ -0.01492 -0.00666 0.00105 -0.00105 0.00492 103 4XY 0.00042 -0.00015 -0.00022 0.00022 -0.01793 104 4XZ 0.00042 -0.00015 -0.00022 -0.01793 0.00022 105 4YZ -0.00042 0.00015 -0.01793 -0.00022 -0.00022 106 14 H 1S -0.05686 0.10900 0.15166 -0.15166 0.15432 107 2S -0.01380 0.03387 0.11354 -0.11354 0.10362 108 3PX 0.00343 -0.00613 0.00191 0.00533 -0.00533 109 3PY -0.00343 0.00613 0.00533 0.00191 0.00533 110 3PZ 0.00334 -0.00576 -0.00458 0.00458 0.00376 111 15 H 1S -0.05686 0.10900 -0.15432 -0.15166 -0.15166 112 2S -0.01380 0.03387 -0.10362 -0.11354 -0.11354 113 3PX -0.00334 0.00576 0.00376 -0.00458 -0.00458 114 3PY -0.00343 0.00613 -0.00533 0.00191 -0.00533 115 3PZ -0.00343 0.00613 -0.00533 -0.00533 0.00191 116 16 H 1S -0.05686 0.10900 0.15166 0.15432 -0.15166 117 2S -0.01380 0.03387 0.11354 0.10362 -0.11354 118 3PX 0.00343 -0.00613 0.00191 -0.00533 0.00533 119 3PY 0.00334 -0.00576 -0.00458 0.00376 0.00458 120 3PZ -0.00343 0.00613 0.00533 0.00533 0.00191 121 17 P 1S -0.00233 0.00377 -0.01138 0.01138 0.01138 122 2S 0.01051 -0.01726 0.05051 -0.05051 -0.05051 123 2PX 0.01475 -0.02771 0.04052 -0.05165 -0.05165 124 2PY -0.01475 0.02771 -0.05165 0.04052 0.05165 125 2PZ -0.01475 0.02771 -0.05165 0.05165 0.04052 126 3S -0.01627 0.02108 -0.11125 0.11125 0.11125 127 3PX -0.03309 0.06578 -0.11020 0.13040 0.13040 128 3PY 0.03309 -0.06578 0.13040 -0.11020 -0.13040 129 3PZ 0.03309 -0.06578 0.13040 -0.13040 -0.11020 130 4S 0.03153 -0.03146 -0.03793 0.03793 0.03793 131 4PX 0.00690 -0.00709 0.02345 0.04047 0.04047 132 4PY -0.00690 0.00709 0.04047 0.02345 -0.04047 133 4PZ -0.00690 0.00709 0.04047 -0.04047 0.02345 134 5XX -0.00077 0.00111 0.02049 0.00834 0.00834 135 5YY -0.00077 0.00111 -0.00834 -0.02049 0.00834 136 5ZZ -0.00077 0.00111 -0.00834 0.00834 -0.02049 137 5XY 0.00896 -0.01710 0.00991 -0.00991 -0.03532 138 5XZ 0.00896 -0.01710 0.00991 -0.03532 -0.00991 139 5YZ -0.00896 0.01710 -0.03532 0.00991 0.00991 96 97 98 99 100 96 3S 0.32707 97 3PX -0.02307 0.09280 98 3PY 0.02307 0.00475 0.09280 99 3PZ 0.02307 0.00475 -0.00475 0.09280 100 4XX -0.00575 -0.00199 -0.00081 -0.00081 0.00038 101 4YY -0.00575 0.00081 0.00199 -0.00081 0.00024 102 4ZZ -0.00575 0.00081 -0.00081 0.00199 0.00024 103 4XY -0.00088 -0.00030 0.00030 -0.00839 0.00002 104 4XZ -0.00088 -0.00030 -0.00839 0.00030 0.00002 105 4YZ 0.00088 -0.00839 -0.00030 -0.00030 0.00018 106 14 H 1S 0.10280 0.06730 -0.06730 0.07935 -0.00383 107 2S 0.02825 0.05178 -0.05178 0.05138 -0.00187 108 3PX -0.00630 0.00115 0.00231 -0.00276 0.00010 109 3PY 0.00630 0.00231 0.00115 0.00276 -0.00020 110 3PZ -0.00534 -0.00186 0.00186 0.00142 0.00014 111 15 H 1S 0.10280 -0.07935 -0.06730 -0.06730 0.00041 112 2S 0.02825 -0.05138 -0.05178 -0.05178 0.00089 113 3PX 0.00534 0.00142 -0.00186 -0.00186 -0.00014 114 3PY 0.00630 -0.00276 0.00115 -0.00231 -0.00004 115 3PZ 0.00630 -0.00276 -0.00231 0.00115 -0.00004 116 16 H 1S 0.10280 0.06730 0.07935 -0.06730 -0.00383 117 2S 0.02825 0.05178 0.05138 -0.05178 -0.00187 118 3PX -0.00630 0.00115 -0.00276 0.00231 0.00010 119 3PY -0.00534 -0.00186 0.00142 0.00186 0.00014 120 3PZ 0.00630 0.00231 0.00276 0.00115 -0.00020 121 17 P 1S 0.00355 -0.00292 0.00292 0.00292 0.00014 122 2S -0.01006 0.01381 -0.01381 -0.01381 -0.00096 123 2PX -0.03931 0.02106 -0.02417 -0.02417 0.00190 124 2PY 0.03931 -0.02417 0.02106 0.02417 0.00105 125 2PZ 0.03931 -0.02417 0.02417 0.02106 0.00105 126 3S -0.00106 -0.03382 0.03382 0.03382 0.00188 127 3PX 0.07873 -0.05646 0.06019 0.06019 -0.00399 128 3PY -0.07873 0.06019 -0.05646 -0.06019 -0.00119 129 3PZ -0.07873 0.06019 -0.06019 -0.05646 -0.00119 130 4S -0.03858 -0.01021 0.01021 0.01021 0.00105 131 4PX -0.01784 0.01112 0.01354 0.01354 -0.00085 132 4PY 0.01784 0.01354 0.01112 -0.01354 -0.00108 133 4PZ 0.01784 0.01354 -0.01354 0.01112 -0.00108 134 5XX 0.00139 0.01155 0.00521 0.00521 -0.00034 135 5YY 0.00139 -0.00521 -0.01155 0.00521 0.00012 136 5ZZ 0.00139 -0.00521 0.00521 -0.01155 0.00012 137 5XY -0.02500 0.00696 -0.00696 -0.01765 0.00023 138 5XZ -0.02500 0.00696 -0.01765 -0.00696 0.00023 139 5YZ 0.02500 -0.01765 0.00696 0.00696 -0.00048 101 102 103 104 105 101 4YY 0.00038 102 4ZZ 0.00024 0.00038 103 4XY 0.00002 -0.00018 0.00087 104 4XZ -0.00018 0.00002 0.00001 0.00087 105 4YZ -0.00002 -0.00002 -0.00001 -0.00001 0.00087 106 14 H 1S -0.00383 0.00041 -0.00691 0.00670 -0.00670 107 2S -0.00187 0.00089 -0.00475 0.00522 -0.00522 108 3PX 0.00020 0.00004 0.00024 -0.00022 -0.00010 109 3PY -0.00010 -0.00004 -0.00024 -0.00010 -0.00022 110 3PZ 0.00014 0.00014 -0.00016 -0.00021 0.00021 111 15 H 1S -0.00383 -0.00383 0.00670 0.00670 0.00691 112 2S -0.00187 -0.00187 0.00522 0.00522 0.00475 113 3PX -0.00014 -0.00014 0.00021 0.00021 -0.00016 114 3PY -0.00010 -0.00020 0.00022 -0.00010 0.00024 115 3PZ -0.00020 -0.00010 -0.00010 0.00022 0.00024 116 16 H 1S 0.00041 -0.00383 0.00670 -0.00691 -0.00670 117 2S 0.00089 -0.00187 0.00522 -0.00475 -0.00522 118 3PX 0.00004 0.00020 -0.00022 0.00024 -0.00010 119 3PY 0.00014 0.00014 -0.00021 -0.00016 0.00021 120 3PZ -0.00004 -0.00010 -0.00010 -0.00024 -0.00022 121 17 P 1S 0.00014 0.00014 -0.00075 -0.00075 0.00075 122 2S -0.00096 -0.00096 0.00411 0.00411 -0.00411 123 2PX -0.00105 -0.00105 0.00174 0.00174 -0.00366 124 2PY -0.00190 0.00105 -0.00174 -0.00366 0.00174 125 2PZ 0.00105 -0.00190 -0.00366 -0.00174 0.00174 126 3S 0.00188 0.00188 -0.00929 -0.00929 0.00929 127 3PX 0.00119 0.00119 -0.00391 -0.00391 0.00846 128 3PY 0.00399 -0.00119 0.00391 0.00846 -0.00391 129 3PZ -0.00119 0.00399 0.00846 0.00391 -0.00391 130 4S 0.00105 0.00105 -0.00277 -0.00277 0.00277 131 4PX 0.00108 0.00108 -0.00145 -0.00145 -0.00043 132 4PY 0.00085 -0.00108 0.00145 -0.00043 -0.00145 133 4PZ -0.00108 0.00085 -0.00043 0.00145 -0.00145 134 5XX 0.00012 0.00012 -0.00026 -0.00026 -0.00080 135 5YY -0.00034 0.00012 -0.00026 0.00080 0.00026 136 5ZZ 0.00012 -0.00034 0.00080 -0.00026 0.00026 137 5XY 0.00023 0.00048 0.00207 0.00019 -0.00019 138 5XZ 0.00048 0.00023 0.00019 0.00207 -0.00019 139 5YZ -0.00023 -0.00023 -0.00019 -0.00019 0.00207 106 107 108 109 110 106 14 H 1S 0.20912 107 2S 0.13571 0.09546 108 3PX -0.00540 -0.00286 0.00028 109 3PY 0.00540 0.00286 -0.00015 0.00028 110 3PZ -0.00414 -0.00236 0.00010 -0.00010 0.00026 111 15 H 1S -0.01755 -0.02615 -0.00291 -0.00244 -0.00350 112 2S -0.02615 -0.02200 -0.00112 -0.00268 -0.00186 113 3PX 0.00350 0.00186 -0.00010 0.00008 -0.00025 114 3PY -0.00244 -0.00268 -0.00006 0.00000 -0.00008 115 3PZ 0.00291 0.00112 -0.00025 0.00006 -0.00010 116 16 H 1S -0.01755 -0.02615 0.00244 0.00291 -0.00350 117 2S -0.02615 -0.02200 0.00268 0.00112 -0.00186 118 3PX 0.00244 0.00268 0.00000 -0.00006 0.00008 119 3PY -0.00350 -0.00186 0.00008 -0.00010 0.00025 120 3PZ 0.00291 0.00112 -0.00006 0.00025 -0.00010 121 17 P 1S -0.00308 -0.00481 -0.00001 0.00001 0.00029 122 2S 0.01280 0.01784 0.00036 -0.00036 -0.00122 123 2PX 0.00764 0.01921 0.00072 -0.00078 -0.00107 124 2PY -0.00764 -0.01921 -0.00078 0.00072 0.00107 125 2PZ -0.00928 -0.00790 -0.00047 0.00047 0.00097 126 3S -0.03420 -0.03347 -0.00118 0.00118 0.00308 127 3PX -0.02443 -0.04202 -0.00241 0.00289 0.00350 128 3PY 0.02443 0.04202 0.00289 -0.00241 -0.00350 129 3PZ 0.02281 0.01869 0.00135 -0.00135 -0.00240 130 4S -0.02598 -0.01635 0.00046 -0.00046 0.00179 131 4PX 0.00504 0.00238 0.00015 0.00102 0.00097 132 4PY -0.00504 -0.00238 0.00102 0.00015 -0.00097 133 4PZ 0.03964 0.02699 -0.00088 0.00088 -0.00079 134 5XX 0.00775 0.00472 0.00009 0.00042 -0.00008 135 5YY 0.00775 0.00472 -0.00042 -0.00009 -0.00008 136 5ZZ -0.01286 -0.00799 0.00031 -0.00031 -0.00002 137 5XY -0.01319 -0.00841 0.00069 -0.00069 -0.00018 138 5XZ 0.00804 0.01052 0.00014 -0.00058 -0.00033 139 5YZ -0.00804 -0.01052 -0.00058 0.00014 0.00033 111 112 113 114 115 111 15 H 1S 0.20912 112 2S 0.13571 0.09546 113 3PX 0.00414 0.00236 0.00026 114 3PY 0.00540 0.00286 0.00010 0.00028 115 3PZ 0.00540 0.00286 0.00010 0.00015 0.00028 116 16 H 1S -0.01755 -0.02615 0.00350 0.00291 -0.00244 117 2S -0.02615 -0.02200 0.00186 0.00112 -0.00268 118 3PX -0.00291 -0.00112 -0.00010 -0.00025 -0.00006 119 3PY -0.00350 -0.00186 -0.00025 -0.00010 -0.00008 120 3PZ -0.00244 -0.00268 0.00008 0.00006 0.00000 121 17 P 1S -0.00308 -0.00481 -0.00029 0.00001 0.00001 122 2S 0.01280 0.01784 0.00122 -0.00036 -0.00036 123 2PX 0.00928 0.00790 0.00097 -0.00047 -0.00047 124 2PY -0.00764 -0.01921 -0.00107 0.00072 0.00078 125 2PZ -0.00764 -0.01921 -0.00107 0.00078 0.00072 126 3S -0.03420 -0.03347 -0.00308 0.00118 0.00118 127 3PX -0.02281 -0.01869 -0.00240 0.00135 0.00135 128 3PY 0.02443 0.04202 0.00350 -0.00241 -0.00289 129 3PZ 0.02443 0.04202 0.00350 -0.00289 -0.00241 130 4S -0.02598 -0.01635 -0.00179 -0.00046 -0.00046 131 4PX -0.03964 -0.02699 -0.00079 -0.00088 -0.00088 132 4PY -0.00504 -0.00238 0.00097 0.00015 -0.00102 133 4PZ -0.00504 -0.00238 0.00097 -0.00102 0.00015 134 5XX -0.01286 -0.00799 0.00002 -0.00031 -0.00031 135 5YY 0.00775 0.00472 0.00008 -0.00009 0.00042 136 5ZZ 0.00775 0.00472 0.00008 0.00042 -0.00009 137 5XY 0.00804 0.01052 0.00033 -0.00014 -0.00058 138 5XZ 0.00804 0.01052 0.00033 -0.00058 -0.00014 139 5YZ 0.01319 0.00841 -0.00018 0.00069 0.00069 116 117 118 119 120 116 16 H 1S 0.20912 117 2S 0.13571 0.09546 118 3PX -0.00540 -0.00286 0.00028 119 3PY -0.00414 -0.00236 0.00010 0.00026 120 3PZ 0.00540 0.00286 -0.00015 -0.00010 0.00028 121 17 P 1S -0.00308 -0.00481 -0.00001 0.00029 0.00001 122 2S 0.01280 0.01784 0.00036 -0.00122 -0.00036 123 2PX 0.00764 0.01921 0.00072 -0.00107 -0.00078 124 2PY -0.00928 -0.00790 -0.00047 0.00097 0.00047 125 2PZ -0.00764 -0.01921 -0.00078 0.00107 0.00072 126 3S -0.03420 -0.03347 -0.00118 0.00308 0.00118 127 3PX -0.02443 -0.04202 -0.00241 0.00350 0.00289 128 3PY 0.02281 0.01869 0.00135 -0.00240 -0.00135 129 3PZ 0.02443 0.04202 0.00289 -0.00350 -0.00241 130 4S -0.02598 -0.01635 0.00046 0.00179 -0.00046 131 4PX 0.00504 0.00238 0.00015 0.00097 0.00102 132 4PY 0.03964 0.02699 -0.00088 -0.00079 0.00088 133 4PZ -0.00504 -0.00238 0.00102 -0.00097 0.00015 134 5XX 0.00775 0.00472 0.00009 -0.00008 0.00042 135 5YY -0.01286 -0.00799 0.00031 -0.00002 -0.00031 136 5ZZ 0.00775 0.00472 -0.00042 -0.00008 -0.00009 137 5XY 0.00804 0.01052 0.00014 -0.00033 -0.00058 138 5XZ -0.01319 -0.00841 0.00069 -0.00018 -0.00069 139 5YZ -0.00804 -0.01052 -0.00058 0.00033 0.00014 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.57564 2.28874 123 2PX 0.00000 0.00000 2.04481 124 2PY 0.00000 0.00000 0.00000 2.04481 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04481 126 3S -0.00602 -0.25272 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.13840 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.13840 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13840 130 4S 0.04512 -0.15554 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.05614 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.05614 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.05614 134 5XX 0.02824 -0.03423 0.00000 0.00000 0.00000 135 5YY 0.02824 -0.03423 0.00000 0.00000 0.00000 136 5ZZ 0.02824 -0.03423 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 -0.02487 138 5XZ 0.00000 0.00000 0.00000 -0.02487 0.00000 139 5YZ 0.00000 0.00000 -0.02487 0.00000 0.00000 126 127 128 129 130 126 3S 0.91128 127 3PX 0.00000 0.51065 128 3PY 0.00000 0.00000 0.51065 129 3PZ 0.00000 0.00000 0.00000 0.51065 130 4S 0.23851 0.00000 0.00000 0.00000 0.08888 131 4PX 0.00000 0.08837 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.08837 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.08837 0.00000 134 5XX -0.01164 0.00000 0.00000 0.00000 -0.00201 135 5YY -0.01164 0.00000 0.00000 0.00000 -0.00201 136 5ZZ -0.01164 0.00000 0.00000 0.00000 -0.00201 137 5XY 0.00000 0.00000 0.00000 0.07023 0.00000 138 5XZ 0.00000 0.00000 0.07023 0.00000 0.00000 139 5YZ 0.00000 0.07023 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04377 132 4PY 0.00000 0.04377 133 4PZ 0.00000 0.00000 0.04377 134 5XX 0.00000 0.00000 0.00000 0.00638 135 5YY 0.00000 0.00000 0.00000 -0.00173 0.00638 136 5ZZ 0.00000 0.00000 0.00000 -0.00173 -0.00173 137 5XY 0.00000 0.00000 -0.00066 0.00000 0.00000 138 5XZ 0.00000 -0.00066 0.00000 0.00000 0.00000 139 5YZ -0.00066 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00638 137 5XY 0.00000 0.01565 138 5XZ 0.00000 0.00000 0.01565 139 5YZ 0.00000 0.00000 0.00000 0.01565 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05229 2 2S -0.01197 0.30133 3 2PX 0.00000 0.00000 0.39850 4 2PY 0.00000 0.00000 0.00000 0.39850 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39850 6 3S -0.03485 0.24170 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10732 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10732 10 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 11 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 12 4ZZ -0.00118 -0.00473 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 -0.00183 0.02961 0.03232 0.03239 0.03232 17 2S -0.00127 0.01607 0.01750 0.01573 0.01750 18 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 19 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 20 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 21 3 H 1S -0.00183 0.02961 0.03232 0.03232 0.03239 22 2S -0.00127 0.01607 0.01750 0.01750 0.01573 23 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 24 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 25 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 26 4 H 1S -0.00183 0.02961 0.03239 0.03232 0.03232 27 2S -0.00127 0.01607 0.01573 0.01750 0.01750 28 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 29 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 30 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 33 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00000 34 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00016 -0.00074 -0.00074 0.00000 37 3PX 0.00001 -0.00027 -0.00029 -0.00146 0.00000 38 3PY 0.00001 -0.00027 -0.00146 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 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 0.00001 -0.00004 -0.00007 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 0.00001 0.00004 0.00004 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 0.00000 0.00001 -0.00007 -0.00004 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 0.00000 -0.00001 0.00000 -0.00001 63 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 66 3S 0.00000 -0.00016 -0.00074 0.00000 -0.00074 67 3PX 0.00001 -0.00027 -0.00029 0.00000 -0.00146 68 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 69 3PZ 0.00001 -0.00027 -0.00146 0.00000 -0.00029 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 0.00001 -0.00007 0.00000 -0.00004 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 0.00001 0.00004 0.00000 0.00004 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 0.00000 0.00001 -0.00004 0.00000 -0.00007 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 -0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 95 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 96 3S 0.00000 -0.00016 0.00000 -0.00074 -0.00074 97 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 98 3PY 0.00001 -0.00027 0.00000 -0.00029 -0.00146 99 3PZ 0.00001 -0.00027 0.00000 -0.00146 -0.00029 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 0.00001 0.00000 -0.00004 -0.00007 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 0.00001 0.00000 0.00004 0.00004 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 0.00001 0.00000 -0.00007 -0.00004 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 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00254 0.00999 0.00999 0.00999 127 3PX -0.00059 0.00856 0.00428 0.01384 0.01384 128 3PY -0.00059 0.00856 0.01384 0.00428 0.01384 129 3PZ -0.00059 0.00856 0.01384 0.01384 0.00428 130 4S 0.00127 -0.00760 0.00324 0.00324 0.00324 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00066 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00066 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00066 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 6 7 8 9 10 6 3S 0.32707 7 3PX 0.00000 0.09280 8 3PY 0.00000 0.00000 0.09280 9 3PZ 0.00000 0.00000 0.00000 0.09280 10 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 12 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 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 0.03863 0.02010 0.02334 0.02010 -0.00088 17 2S 0.01986 0.01752 0.01712 0.01752 -0.00071 18 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 19 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 20 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 21 3 H 1S 0.03863 0.02010 0.02010 0.02334 -0.00088 22 2S 0.01986 0.01752 0.01752 0.01712 -0.00071 23 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 24 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 25 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 26 4 H 1S 0.03863 0.02334 0.02010 0.02010 0.00009 27 2S 0.01986 0.01712 0.01752 0.01752 0.00033 28 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 29 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 30 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 31 5 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 32 2S -0.00016 -0.00027 -0.00027 0.00000 0.00000 33 2PX -0.00074 -0.00029 -0.00146 0.00000 0.00000 34 2PY -0.00074 -0.00146 -0.00029 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 36 3S -0.00138 -0.00252 -0.00252 0.00000 0.00000 37 3PX -0.00252 -0.00021 -0.00503 0.00000 0.00002 38 3PY -0.00252 -0.00503 -0.00021 0.00000 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 40 4XX 0.00000 0.00002 0.00002 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00002 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 43 4XY 0.00003 0.00004 0.00004 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 -0.00009 -0.00026 0.00005 0.00001 0.00000 47 2S -0.00047 -0.00096 -0.00004 0.00007 0.00000 48 3PX -0.00001 -0.00001 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 0.00002 0.00003 0.00003 0.00000 0.00000 52 2S 0.00044 0.00050 0.00050 0.00007 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 -0.00009 0.00005 -0.00026 0.00001 0.00000 57 2S -0.00047 -0.00004 -0.00096 0.00007 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 62 2S -0.00016 -0.00027 0.00000 -0.00027 0.00000 63 2PX -0.00074 -0.00029 0.00000 -0.00146 0.00000 64 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 65 2PZ -0.00074 -0.00146 0.00000 -0.00029 0.00000 66 3S -0.00138 -0.00252 0.00000 -0.00252 0.00000 67 3PX -0.00252 -0.00021 0.00000 -0.00503 0.00002 68 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 69 3PZ -0.00252 -0.00503 0.00000 -0.00021 0.00002 70 4XX 0.00000 0.00002 0.00000 0.00002 0.00000 71 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ 0.00000 0.00002 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00003 0.00004 0.00000 0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00009 0.00005 0.00001 -0.00026 0.00000 77 2S -0.00047 -0.00004 0.00007 -0.00096 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 81 11 H 1S 0.00002 0.00003 0.00000 0.00003 0.00000 82 2S 0.00044 0.00050 0.00007 0.00050 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 -0.00009 -0.00026 0.00001 0.00005 0.00000 87 2S -0.00047 -0.00096 0.00007 -0.00004 0.00000 88 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 92 2S -0.00016 0.00000 -0.00027 -0.00027 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY -0.00074 0.00000 -0.00029 -0.00146 0.00000 95 2PZ -0.00074 0.00000 -0.00146 -0.00029 0.00000 96 3S -0.00138 0.00000 -0.00252 -0.00252 0.00001 97 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 98 3PY -0.00252 0.00000 -0.00021 -0.00503 -0.00001 99 3PZ -0.00252 0.00000 -0.00503 -0.00021 -0.00001 100 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 101 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 102 4ZZ 0.00000 0.00000 0.00002 0.00002 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 0.00003 0.00000 0.00004 0.00004 0.00000 106 14 H 1S -0.00009 0.00001 -0.00026 0.00005 0.00000 107 2S -0.00047 0.00007 -0.00096 -0.00004 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00002 0.00000 0.00003 0.00003 0.00000 112 2S 0.00044 0.00007 0.00050 0.00050 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 -0.00009 0.00001 0.00005 -0.00026 0.00000 117 2S -0.00047 0.00007 -0.00004 -0.00096 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00057 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00030 0.00965 0.00965 0.00965 0.00019 127 3PX 0.01513 -0.00187 0.01222 0.01222 -0.00028 128 3PY 0.01513 0.01222 -0.00187 0.01222 0.00015 129 3PZ 0.01513 0.01222 0.01222 -0.00187 0.00015 130 4S -0.01751 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00637 0.00248 0.00293 0.00293 -0.00014 132 4PY -0.00637 0.00293 0.00248 0.00293 0.00023 133 4PZ -0.00637 0.00293 0.00293 0.00248 0.00023 134 5XX 0.00028 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00028 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00028 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00008 0.00038 13 4XY 0.00000 0.00000 0.00087 14 4XZ 0.00000 0.00000 0.00000 0.00087 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 17 2S 0.00033 -0.00071 0.00024 0.00022 0.00024 18 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 20 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 22 2S -0.00071 0.00033 0.00022 0.00024 0.00024 23 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 25 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 26 4 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 27 2S -0.00071 -0.00071 0.00024 0.00024 0.00022 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 29 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 30 3PZ -0.00004 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 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00001 0.00003 0.00000 0.00000 37 3PX 0.00002 -0.00001 0.00004 0.00000 0.00000 38 3PY 0.00002 -0.00001 0.00004 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00000 0.00000 0.00003 0.00000 67 3PX -0.00001 0.00002 0.00000 0.00004 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00001 0.00002 0.00000 0.00004 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00003 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00002 0.00000 0.00000 0.00004 99 3PZ 0.00002 0.00002 0.00000 0.00000 0.00004 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 0.00000 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 0.00000 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 0.00000 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 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 16 17 18 19 20 16 2 H 1S 0.20912 17 2S 0.08934 0.09546 18 3PX 0.00000 0.00000 0.00028 19 3PY 0.00000 0.00000 0.00000 0.00026 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 21 3 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 22 2S -0.00390 -0.00883 0.00000 0.00013 0.00008 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 25 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 26 4 H 1S -0.00032 -0.00390 0.00004 0.00005 0.00000 27 2S -0.00390 -0.00883 0.00008 0.00013 0.00000 28 3PX 0.00005 0.00013 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 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 37 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 38 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00001 0.00007 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 -0.00001 0.00000 0.00000 0.00000 47 2S -0.00001 -0.00013 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 0.00000 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 0.00006 0.00000 0.00000 0.00000 57 2S 0.00006 0.00067 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 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 66 3S 0.00002 0.00044 0.00000 0.00000 0.00000 67 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 69 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 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 -0.00003 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 97 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 98 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 99 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 107 2S 0.00006 0.00067 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 0.00000 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 -0.00001 -0.00013 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00494 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00433 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00078 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00078 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00015 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20912 22 2S 0.08934 0.09546 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 4 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 27 2S -0.00390 -0.00883 0.00008 0.00000 0.00013 28 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00044 0.00000 0.00000 0.00000 37 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00007 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 0.00000 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 -0.00003 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 67 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 68 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 69 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 77 2S 0.00006 0.00067 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 0.00000 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 -0.00001 -0.00013 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 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 97 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 98 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 99 3PZ 0.00005 -0.00004 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 -0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00013 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 0.00000 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 0.00006 0.00000 0.00000 0.00000 117 2S 0.00006 0.00067 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00494 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00433 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00078 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00015 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20912 27 2S 0.08934 0.09546 28 3PX 0.00000 0.00000 0.00026 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 37 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 38 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 39 3PZ 0.00001 0.00007 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 0.00006 0.00000 0.00000 0.00000 47 2S 0.00006 0.00067 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 57 2S -0.00001 -0.00013 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 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 67 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 69 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 77 2S -0.00001 -0.00013 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 0.00000 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 0.00006 0.00000 0.00000 0.00000 87 2S 0.00006 0.00067 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 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 99 3PZ 0.00003 0.00050 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 0.00000 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 -0.00003 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 0.00000 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00494 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00494 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00433 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00078 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00015 0.00055 0.00000 0.00001 0.00001 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.01197 0.30133 33 2PX 0.00000 0.00000 0.39850 34 2PY 0.00000 0.00000 0.00000 0.39850 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39850 36 3S -0.03485 0.24170 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10732 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10732 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10732 40 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 41 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00473 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 -0.00183 0.02961 0.03232 0.03239 0.03232 47 2S -0.00127 0.01607 0.01750 0.01573 0.01750 48 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 49 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 50 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 51 7 H 1S -0.00183 0.02961 0.03232 0.03232 0.03239 52 2S -0.00127 0.01607 0.01750 0.01750 0.01573 53 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 54 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 55 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 56 8 H 1S -0.00183 0.02961 0.03239 0.03232 0.03232 57 2S -0.00127 0.01607 0.01573 0.01750 0.01750 58 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 59 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 60 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 65 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 66 3S 0.00000 -0.00016 0.00000 -0.00074 -0.00074 67 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 68 3PY 0.00001 -0.00027 0.00000 -0.00029 -0.00146 69 3PZ 0.00001 -0.00027 0.00000 -0.00146 -0.00029 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 0.00001 0.00000 0.00004 0.00004 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 0.00001 0.00000 -0.00007 -0.00004 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 0.00000 0.00001 0.00000 -0.00004 -0.00007 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 -0.00001 0.00000 -0.00001 93 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 96 3S 0.00000 -0.00016 -0.00074 0.00000 -0.00074 97 3PX 0.00001 -0.00027 -0.00029 0.00000 -0.00146 98 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 99 3PZ 0.00001 -0.00027 -0.00146 0.00000 -0.00029 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 0.00001 -0.00004 0.00000 -0.00007 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 0.00001 -0.00007 0.00000 -0.00004 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 0.00001 0.00004 0.00000 0.00004 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 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00254 0.00999 0.00999 0.00999 127 3PX -0.00059 0.00856 0.00428 0.01384 0.01384 128 3PY -0.00059 0.00856 0.01384 0.00428 0.01384 129 3PZ -0.00059 0.00856 0.01384 0.01384 0.00428 130 4S 0.00127 -0.00760 0.00324 0.00324 0.00324 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00066 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00066 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00066 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 36 37 38 39 40 36 3S 0.32707 37 3PX 0.00000 0.09280 38 3PY 0.00000 0.00000 0.09280 39 3PZ 0.00000 0.00000 0.00000 0.09280 40 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 41 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 42 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 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 0.03863 0.02010 0.02334 0.02010 -0.00088 47 2S 0.01986 0.01752 0.01712 0.01752 -0.00071 48 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 49 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 50 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 51 7 H 1S 0.03863 0.02010 0.02010 0.02334 -0.00088 52 2S 0.01986 0.01752 0.01752 0.01712 -0.00071 53 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 54 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 55 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 56 8 H 1S 0.03863 0.02334 0.02010 0.02010 0.00009 57 2S 0.01986 0.01712 0.01752 0.01752 0.00033 58 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 59 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 60 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 61 9 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 62 2S -0.00016 0.00000 -0.00027 -0.00027 0.00000 63 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 64 2PY -0.00074 0.00000 -0.00029 -0.00146 0.00000 65 2PZ -0.00074 0.00000 -0.00146 -0.00029 0.00000 66 3S -0.00138 0.00000 -0.00252 -0.00252 0.00001 67 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 68 3PY -0.00252 0.00000 -0.00021 -0.00503 -0.00001 69 3PZ -0.00252 0.00000 -0.00503 -0.00021 -0.00001 70 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 71 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00000 0.00000 0.00002 0.00002 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 0.00003 0.00000 0.00004 0.00004 0.00000 76 10 H 1S 0.00002 0.00000 0.00003 0.00003 0.00000 77 2S 0.00044 0.00007 0.00050 0.00050 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 -0.00009 0.00001 0.00005 -0.00026 0.00000 82 2S -0.00047 0.00007 -0.00004 -0.00096 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 86 12 H 1S -0.00009 0.00001 -0.00026 0.00005 0.00000 87 2S -0.00047 0.00007 -0.00096 -0.00004 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2S -0.00016 -0.00027 0.00000 -0.00027 0.00000 93 2PX -0.00074 -0.00029 0.00000 -0.00146 0.00000 94 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 95 2PZ -0.00074 -0.00146 0.00000 -0.00029 0.00000 96 3S -0.00138 -0.00252 0.00000 -0.00252 0.00000 97 3PX -0.00252 -0.00021 0.00000 -0.00503 0.00002 98 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 99 3PZ -0.00252 -0.00503 0.00000 -0.00021 0.00002 100 4XX 0.00000 0.00002 0.00000 0.00002 0.00000 101 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00002 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00003 0.00004 0.00000 0.00004 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00009 -0.00026 0.00001 0.00005 0.00000 107 2S -0.00047 -0.00096 0.00007 -0.00004 0.00000 108 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00009 0.00005 0.00001 -0.00026 0.00000 112 2S -0.00047 -0.00004 0.00007 -0.00096 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 116 16 H 1S 0.00002 0.00003 0.00000 0.00003 0.00000 117 2S 0.00044 0.00050 0.00007 0.00050 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 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00057 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00030 0.00965 0.00965 0.00965 0.00019 127 3PX 0.01513 -0.00187 0.01222 0.01222 -0.00028 128 3PY 0.01513 0.01222 -0.00187 0.01222 0.00015 129 3PZ 0.01513 0.01222 0.01222 -0.00187 0.00015 130 4S -0.01751 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00637 0.00248 0.00293 0.00293 -0.00014 132 4PY -0.00637 0.00293 0.00248 0.00293 0.00023 133 4PZ -0.00637 0.00293 0.00293 0.00248 0.00023 134 5XX 0.00028 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00028 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00028 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 41 42 43 44 45 41 4YY 0.00038 42 4ZZ 0.00008 0.00038 43 4XY 0.00000 0.00000 0.00087 44 4XZ 0.00000 0.00000 0.00000 0.00087 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 46 6 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 47 2S 0.00033 -0.00071 0.00024 0.00022 0.00024 48 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 49 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 50 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 52 2S -0.00071 0.00033 0.00022 0.00024 0.00024 53 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 54 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 55 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 56 8 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 57 2S -0.00071 -0.00071 0.00024 0.00024 0.00022 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 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00003 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00002 0.00000 0.00000 0.00004 69 3PZ 0.00002 0.00002 0.00000 0.00000 0.00004 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00000 0.00000 0.00003 0.00000 97 3PX -0.00001 0.00002 0.00000 0.00004 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00001 0.00002 0.00000 0.00004 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 0.00000 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 0.00000 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 0.00000 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 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 46 47 48 49 50 46 6 H 1S 0.20912 47 2S 0.08934 0.09546 48 3PX 0.00000 0.00000 0.00028 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 7 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 52 2S -0.00390 -0.00883 0.00000 0.00013 0.00008 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 55 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 56 8 H 1S -0.00032 -0.00390 0.00004 0.00005 0.00000 57 2S -0.00390 -0.00883 0.00008 0.00013 0.00000 58 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00008 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 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 67 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 68 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 69 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00001 -0.00013 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 0.00006 0.00000 0.00000 0.00000 87 2S 0.00006 0.00067 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 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 99 3PZ 0.00003 0.00050 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 0.00000 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 0.00000 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 -0.00003 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00494 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00433 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00078 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00078 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00015 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20912 52 2S 0.08934 0.09546 53 3PX 0.00000 0.00000 0.00028 54 3PY 0.00000 0.00000 0.00000 0.00028 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 56 8 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 57 2S -0.00390 -0.00883 0.00008 0.00000 0.00013 58 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 67 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 68 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 69 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 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 0.00006 0.00000 0.00000 0.00000 82 2S 0.00006 0.00067 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 -0.00001 -0.00013 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 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 97 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 98 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 99 3PZ 0.00005 -0.00004 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 -0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00013 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 0.00006 0.00000 0.00000 0.00000 112 2S 0.00006 0.00067 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 0.00000 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00494 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00433 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00078 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00015 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20912 57 2S 0.08934 0.09546 58 3PX 0.00000 0.00000 0.00026 59 3PY 0.00000 0.00000 0.00000 0.00028 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 66 3S 0.00002 0.00044 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 68 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 69 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 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 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 97 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 99 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 107 2S 0.00006 0.00067 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 -0.00001 -0.00013 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 0.00000 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00494 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00494 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00433 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00078 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00015 0.00055 0.00000 0.00001 0.00001 61 62 63 64 65 61 9 C 1S 2.05229 62 2S -0.01197 0.30133 63 2PX 0.00000 0.00000 0.39850 64 2PY 0.00000 0.00000 0.00000 0.39850 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39850 66 3S -0.03485 0.24170 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10732 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10732 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10732 70 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 71 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 72 4ZZ -0.00118 -0.00473 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 -0.00183 0.02961 0.03239 0.03232 0.03232 77 2S -0.00127 0.01607 0.01573 0.01750 0.01750 78 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 79 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 80 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 81 11 H 1S -0.00183 0.02961 0.03232 0.03239 0.03232 82 2S -0.00127 0.01607 0.01750 0.01573 0.01750 83 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 84 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 85 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 86 12 H 1S -0.00183 0.02961 0.03232 0.03232 0.03239 87 2S -0.00127 0.01607 0.01750 0.01750 0.01573 88 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 89 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 90 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 93 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00000 94 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00016 -0.00074 -0.00074 0.00000 97 3PX 0.00001 -0.00027 -0.00029 -0.00146 0.00000 98 3PY 0.00001 -0.00027 -0.00146 -0.00029 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 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 0.00001 0.00004 0.00004 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 0.00001 -0.00007 -0.00004 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 0.00001 -0.00004 -0.00007 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 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00254 0.00999 0.00999 0.00999 127 3PX -0.00059 0.00856 0.00428 0.01384 0.01384 128 3PY -0.00059 0.00856 0.01384 0.00428 0.01384 129 3PZ -0.00059 0.00856 0.01384 0.01384 0.00428 130 4S 0.00127 -0.00760 0.00324 0.00324 0.00324 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00066 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00066 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00066 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 66 67 68 69 70 66 3S 0.32707 67 3PX 0.00000 0.09280 68 3PY 0.00000 0.00000 0.09280 69 3PZ 0.00000 0.00000 0.00000 0.09280 70 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 71 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 72 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 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 0.03863 0.02334 0.02010 0.02010 0.00009 77 2S 0.01986 0.01712 0.01752 0.01752 0.00033 78 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 79 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 80 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 81 11 H 1S 0.03863 0.02010 0.02334 0.02010 -0.00088 82 2S 0.01986 0.01752 0.01712 0.01752 -0.00071 83 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 84 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 85 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 86 12 H 1S 0.03863 0.02010 0.02010 0.02334 -0.00088 87 2S 0.01986 0.01752 0.01752 0.01712 -0.00071 88 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 89 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 90 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 91 13 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 92 2S -0.00016 -0.00027 -0.00027 0.00000 0.00000 93 2PX -0.00074 -0.00029 -0.00146 0.00000 0.00000 94 2PY -0.00074 -0.00146 -0.00029 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 96 3S -0.00138 -0.00252 -0.00252 0.00000 0.00000 97 3PX -0.00252 -0.00021 -0.00503 0.00000 0.00002 98 3PY -0.00252 -0.00503 -0.00021 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 100 4XX 0.00000 0.00002 0.00002 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00002 0.00000 0.00000 102 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 103 4XY 0.00003 0.00004 0.00004 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 0.00002 0.00003 0.00003 0.00000 0.00000 107 2S 0.00044 0.00050 0.00050 0.00007 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 -0.00009 0.00005 -0.00026 0.00001 0.00000 112 2S -0.00047 -0.00004 -0.00096 0.00007 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00009 -0.00026 0.00005 0.00001 0.00000 117 2S -0.00047 -0.00096 -0.00004 0.00007 0.00000 118 3PX -0.00001 -0.00001 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 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00057 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00030 0.00965 0.00965 0.00965 0.00019 127 3PX 0.01513 -0.00187 0.01222 0.01222 -0.00028 128 3PY 0.01513 0.01222 -0.00187 0.01222 0.00015 129 3PZ 0.01513 0.01222 0.01222 -0.00187 0.00015 130 4S -0.01751 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00637 0.00248 0.00293 0.00293 -0.00014 132 4PY -0.00637 0.00293 0.00248 0.00293 0.00023 133 4PZ -0.00637 0.00293 0.00293 0.00248 0.00023 134 5XX 0.00028 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00028 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00028 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 71 72 73 74 75 71 4YY 0.00038 72 4ZZ 0.00008 0.00038 73 4XY 0.00000 0.00000 0.00087 74 4XZ 0.00000 0.00000 0.00000 0.00087 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 76 10 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 77 2S -0.00071 -0.00071 0.00024 0.00024 0.00022 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 0.00009 -0.00088 0.00130 0.00136 0.00130 82 2S 0.00033 -0.00071 0.00024 0.00022 0.00024 83 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 84 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 85 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 86 12 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 87 2S -0.00071 0.00033 0.00022 0.00024 0.00024 88 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 89 3PY 0.00000 -0.00001 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 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00001 0.00003 0.00000 0.00000 97 3PX 0.00002 -0.00001 0.00004 0.00000 0.00000 98 3PY 0.00002 -0.00001 0.00004 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 0.00000 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 0.00000 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 0.00000 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 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 76 77 78 79 80 76 10 H 1S 0.20912 77 2S 0.08934 0.09546 78 3PX 0.00000 0.00000 0.00026 79 3PY 0.00000 0.00000 0.00000 0.00028 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 81 11 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 82 2S -0.00390 -0.00883 0.00013 0.00008 0.00000 83 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 84 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00032 -0.00390 0.00005 0.00000 0.00004 87 2S -0.00390 -0.00883 0.00013 0.00000 0.00008 88 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 97 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 98 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 99 3PZ 0.00001 0.00007 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 0.00000 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 -0.00001 -0.00013 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 0.00006 0.00000 0.00000 0.00000 117 2S 0.00006 0.00067 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00494 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00494 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00433 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00078 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00015 0.00055 0.00000 0.00001 0.00001 81 82 83 84 85 81 11 H 1S 0.20912 82 2S 0.08934 0.09546 83 3PX 0.00000 0.00000 0.00028 84 3PY 0.00000 0.00000 0.00000 0.00026 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 86 12 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 87 2S -0.00390 -0.00883 0.00000 0.00013 0.00008 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 97 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 98 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00007 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 0.00000 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 0.00006 0.00000 0.00000 0.00000 112 2S 0.00006 0.00067 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 -0.00001 -0.00013 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00494 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00433 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00078 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00078 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00015 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.20912 87 2S 0.08934 0.09546 88 3PX 0.00000 0.00000 0.00028 89 3PY 0.00000 0.00000 0.00000 0.00028 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00007 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 -0.00003 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 0.00000 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 0.00000 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 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00494 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00433 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00078 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00015 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05229 92 2S -0.01197 0.30133 93 2PX 0.00000 0.00000 0.39850 94 2PY 0.00000 0.00000 0.00000 0.39850 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39850 96 3S -0.03485 0.24170 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.10732 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.10732 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10732 100 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 101 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 102 4ZZ -0.00118 -0.00473 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 -0.00183 0.02961 0.03232 0.03232 0.03239 107 2S -0.00127 0.01607 0.01750 0.01750 0.01573 108 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 109 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 110 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 111 15 H 1S -0.00183 0.02961 0.03239 0.03232 0.03232 112 2S -0.00127 0.01607 0.01573 0.01750 0.01750 113 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 114 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 115 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 116 16 H 1S -0.00183 0.02961 0.03232 0.03239 0.03232 117 2S -0.00127 0.01607 0.01750 0.01573 0.01750 118 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 119 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 120 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00254 0.00999 0.00999 0.00999 127 3PX -0.00059 0.00856 0.00428 0.01384 0.01384 128 3PY -0.00059 0.00856 0.01384 0.00428 0.01384 129 3PZ -0.00059 0.00856 0.01384 0.01384 0.00428 130 4S 0.00127 -0.00760 0.00324 0.00324 0.00324 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00066 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00066 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00066 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 96 97 98 99 100 96 3S 0.32707 97 3PX 0.00000 0.09280 98 3PY 0.00000 0.00000 0.09280 99 3PZ 0.00000 0.00000 0.00000 0.09280 100 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 101 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 102 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 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 0.03863 0.02010 0.02010 0.02334 -0.00088 107 2S 0.01986 0.01752 0.01752 0.01712 -0.00071 108 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 109 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 110 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 111 15 H 1S 0.03863 0.02334 0.02010 0.02010 0.00009 112 2S 0.01986 0.01712 0.01752 0.01752 0.00033 113 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 114 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 115 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 116 16 H 1S 0.03863 0.02010 0.02334 0.02010 -0.00088 117 2S 0.01986 0.01752 0.01712 0.01752 -0.00071 118 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 119 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 120 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00057 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00030 0.00965 0.00965 0.00965 0.00019 127 3PX 0.01513 -0.00187 0.01222 0.01222 -0.00028 128 3PY 0.01513 0.01222 -0.00187 0.01222 0.00015 129 3PZ 0.01513 0.01222 0.01222 -0.00187 0.00015 130 4S -0.01751 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00637 0.00248 0.00293 0.00293 -0.00014 132 4PY -0.00637 0.00293 0.00248 0.00293 0.00023 133 4PZ -0.00637 0.00293 0.00293 0.00248 0.00023 134 5XX 0.00028 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00028 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00028 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 101 102 103 104 105 101 4YY 0.00038 102 4ZZ 0.00008 0.00038 103 4XY 0.00000 0.00000 0.00087 104 4XZ 0.00000 0.00000 0.00000 0.00087 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 106 14 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 107 2S -0.00071 0.00033 0.00022 0.00024 0.00024 108 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 112 2S -0.00071 -0.00071 0.00024 0.00024 0.00022 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 0.00009 -0.00088 0.00130 0.00136 0.00130 117 2S 0.00033 -0.00071 0.00024 0.00022 0.00024 118 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 106 107 108 109 110 106 14 H 1S 0.20912 107 2S 0.08934 0.09546 108 3PX 0.00000 0.00000 0.00028 109 3PY 0.00000 0.00000 0.00000 0.00028 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 112 2S -0.00390 -0.00883 0.00008 0.00000 0.00013 113 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00390 0.00000 0.00004 0.00005 117 2S -0.00390 -0.00883 0.00000 0.00008 0.00013 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00494 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00433 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00078 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00015 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.20912 112 2S 0.08934 0.09546 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00028 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 116 16 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 117 2S -0.00390 -0.00883 0.00013 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00494 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00494 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00433 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00078 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00015 0.00055 0.00000 0.00001 0.00001 116 117 118 119 120 116 16 H 1S 0.20912 117 2S 0.08934 0.09546 118 3PX 0.00000 0.00000 0.00028 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00494 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00433 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00078 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00078 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00015 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28874 123 2PX 0.00000 0.00000 2.04481 124 2PY 0.00000 0.00000 0.00000 2.04481 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04481 126 3S -0.00004 -0.07690 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04119 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04119 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04119 130 4S 0.00143 -0.03933 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00411 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00411 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00411 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91128 127 3PX 0.00000 0.51065 128 3PY 0.00000 0.00000 0.51065 129 3PZ 0.00000 0.00000 0.00000 0.51065 130 4S 0.20031 0.00000 0.00000 0.00000 0.08888 131 4PX 0.00000 0.05803 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05803 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05803 0.00000 134 5XX -0.00853 0.00000 0.00000 0.00000 -0.00121 135 5YY -0.00853 0.00000 0.00000 0.00000 -0.00121 136 5ZZ -0.00853 0.00000 0.00000 0.00000 -0.00121 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04377 132 4PY 0.00000 0.04377 133 4PZ 0.00000 0.00000 0.04377 134 5XX 0.00000 0.00000 0.00000 0.00638 135 5YY 0.00000 0.00000 0.00000 -0.00058 0.00638 136 5ZZ 0.00000 0.00000 0.00000 -0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00638 137 5XY 0.00000 0.01565 138 5XZ 0.00000 0.00000 0.01565 139 5YZ 0.00000 0.00000 0.00000 0.01565 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68073 3 2PX 0.71155 4 2PY 0.71155 5 2PZ 0.71155 6 3S 0.69073 7 3PX 0.34129 8 3PY 0.34129 9 3PZ 0.34129 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51539 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00399 20 3PZ 0.00442 21 3 H 1S 0.51539 22 2S 0.27859 23 3PX 0.00442 24 3PY 0.00442 25 3PZ 0.00399 26 4 H 1S 0.51539 27 2S 0.27859 28 3PX 0.00399 29 3PY 0.00442 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68073 33 2PX 0.71155 34 2PY 0.71155 35 2PZ 0.71155 36 3S 0.69073 37 3PX 0.34129 38 3PY 0.34129 39 3PZ 0.34129 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51539 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51539 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51539 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68073 63 2PX 0.71155 64 2PY 0.71155 65 2PZ 0.71155 66 3S 0.69073 67 3PX 0.34129 68 3PY 0.34129 69 3PZ 0.34129 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51539 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51539 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51539 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68073 93 2PX 0.71155 94 2PY 0.71155 95 2PZ 0.71155 96 3S 0.69073 97 3PX 0.34129 98 3PY 0.34129 99 3PZ 0.34129 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51539 107 2S 0.27859 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51539 112 2S 0.27859 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51539 117 2S 0.27859 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21029 127 3PX 0.79633 128 3PY 0.79633 129 3PZ 0.79633 130 4S 0.15023 131 4PX 0.13241 132 4PY 0.13241 133 4PZ 0.13241 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05765 138 5XZ 0.05765 139 5YZ 0.05765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135352 0.377534 0.377534 0.377534 -0.032281 -0.001799 2 H 0.377534 0.484066 -0.016326 -0.016326 -0.001799 -0.000138 3 H 0.377534 -0.016326 0.484066 -0.016326 0.001672 0.000006 4 H 0.377534 -0.016326 -0.016326 0.484066 -0.001799 0.000788 5 C -0.032281 -0.001799 0.001672 -0.001799 5.135352 0.377534 6 H -0.001799 -0.000138 0.000006 0.000788 0.377534 0.484066 7 H 0.001672 0.000006 -0.000029 0.000006 0.377534 -0.016326 8 H -0.001799 0.000788 0.000006 -0.000138 0.377534 -0.016326 9 C -0.032281 0.001672 -0.001799 -0.001799 -0.032281 -0.001799 10 H -0.001799 0.000006 0.000788 -0.000138 0.001672 0.000006 11 H 0.001672 -0.000029 0.000006 0.000006 -0.001799 -0.000138 12 H -0.001799 0.000006 -0.000138 0.000788 -0.001799 0.000788 13 C -0.032281 -0.001799 -0.001799 0.001672 -0.032281 0.001672 14 H -0.001799 0.000788 -0.000138 0.000006 -0.001799 0.000006 15 H 0.001672 0.000006 0.000006 -0.000029 -0.001799 0.000006 16 H -0.001799 -0.000138 0.000788 0.000006 0.001672 -0.000029 17 P 0.345142 -0.021514 -0.021514 -0.021514 0.345142 -0.021514 7 8 9 10 11 12 1 C 0.001672 -0.001799 -0.032281 -0.001799 0.001672 -0.001799 2 H 0.000006 0.000788 0.001672 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001799 0.000788 0.000006 -0.000138 4 H 0.000006 -0.000138 -0.001799 -0.000138 0.000006 0.000788 5 C 0.377534 0.377534 -0.032281 0.001672 -0.001799 -0.001799 6 H -0.016326 -0.016326 -0.001799 0.000006 -0.000138 0.000788 7 H 0.484066 -0.016326 -0.001799 0.000006 0.000788 -0.000138 8 H -0.016326 0.484066 0.001672 -0.000029 0.000006 0.000006 9 C -0.001799 0.001672 5.135352 0.377534 0.377534 0.377534 10 H 0.000006 -0.000029 0.377534 0.484066 -0.016326 -0.016326 11 H 0.000788 0.000006 0.377534 -0.016326 0.484066 -0.016326 12 H -0.000138 0.000006 0.377534 -0.016326 -0.016326 0.484066 13 C -0.001799 -0.001799 -0.032281 -0.001799 -0.001799 0.001672 14 H -0.000138 0.000788 0.001672 0.000006 0.000006 -0.000029 15 H 0.000788 -0.000138 -0.001799 -0.000138 0.000788 0.000006 16 H 0.000006 0.000006 -0.001799 0.000788 -0.000138 0.000006 17 P -0.021514 -0.021514 0.345142 -0.021514 -0.021514 -0.021514 13 14 15 16 17 1 C -0.032281 -0.001799 0.001672 -0.001799 0.345142 2 H -0.001799 0.000788 0.000006 -0.000138 -0.021514 3 H -0.001799 -0.000138 0.000006 0.000788 -0.021514 4 H 0.001672 0.000006 -0.000029 0.000006 -0.021514 5 C -0.032281 -0.001799 -0.001799 0.001672 0.345142 6 H 0.001672 0.000006 0.000006 -0.000029 -0.021514 7 H -0.001799 -0.000138 0.000788 0.000006 -0.021514 8 H -0.001799 0.000788 -0.000138 0.000006 -0.021514 9 C -0.032281 0.001672 -0.001799 -0.001799 0.345142 10 H -0.001799 0.000006 -0.000138 0.000788 -0.021514 11 H -0.001799 0.000006 0.000788 -0.000138 -0.021514 12 H 0.001672 -0.000029 0.000006 0.000006 -0.021514 13 C 5.135352 0.377534 0.377534 0.377534 0.345142 14 H 0.377534 0.484066 -0.016326 -0.016326 -0.021514 15 H 0.377534 -0.016326 0.484066 -0.016326 -0.021514 16 H 0.377534 -0.016326 -0.016326 0.484066 -0.021514 17 P 0.345142 -0.021514 -0.021514 -0.021514 13.154097 Mulliken charges: 1 1 C -0.510473 2 H 0.193199 3 H 0.193199 4 H 0.193199 5 C -0.510473 6 H 0.193199 7 H 0.193199 8 H 0.193199 9 C -0.510473 10 H 0.193199 11 H 0.193199 12 H 0.193199 13 C -0.510473 14 H 0.193199 15 H 0.193199 16 H 0.193199 17 P 0.723508 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069123 5 C 0.069123 9 C 0.069123 13 C 0.069123 17 P 0.723508 APT charges: 1 1 C -0.269613 2 H 0.068698 3 H 0.068698 4 H 0.068698 5 C -0.269613 6 H 0.068698 7 H 0.068698 8 H 0.068698 9 C -0.269613 10 H 0.068698 11 H 0.068698 12 H 0.068698 13 C -0.269613 14 H 0.068698 15 H 0.068698 16 H 0.068698 17 P 1.254072 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063518 5 C -0.063518 9 C -0.063518 13 C -0.063518 17 P 1.254072 Electronic spatial extent (au): = 602.9576 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= -31.2713 YY= -31.2713 ZZ= -31.2713 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= 1.9530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8370 YYYY= -246.8370 ZZZZ= -246.8370 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4172 XXZZ= -74.4172 YYZZ= -74.4172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627072265594D+02 E-N=-1.693632559000D+03 KE= 4.978553598859D+02 Symmetry A KE= 2.853341299328D+02 Symmetry B1 KE= 7.084040998437D+01 Symmetry B2 KE= 7.084040998437D+01 Symmetry B3 KE= 7.084040998437D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342692 106.043702 2 (T2)--O -10.376153 15.881643 3 (T2)--O -10.376153 15.881643 4 (T2)--O -10.376153 15.881643 5 (A1)--O -10.376148 15.882448 6 (A1)--O -6.808137 15.682413 7 (T2)--O -4.969678 14.704830 8 (T2)--O -4.969678 14.704830 9 (T2)--O -4.969678 14.704830 10 (A1)--O -0.992844 1.499226 11 (T2)--O -0.890892 1.374264 12 (T2)--O -0.890892 1.374264 13 (T2)--O -0.890892 1.374264 14 (A1)--O -0.732868 1.628002 15 (T2)--O -0.633840 1.029351 16 (T2)--O -0.633840 1.029351 17 (T2)--O -0.633840 1.029351 18 (E)--O -0.602378 0.965637 19 (E)--O -0.602378 0.965637 20 (T1)--O -0.578860 1.048184 21 (T1)--O -0.578860 1.048184 22 (T1)--O -0.578860 1.048184 23 (T2)--O -0.539213 1.381933 24 (T2)--O -0.539213 1.381933 25 (T2)--O -0.539213 1.381933 26 (T2)--V -0.109990 1.504207 27 (T2)--V -0.109990 1.504207 28 (T2)--V -0.109990 1.504207 29 (A1)--V -0.101685 0.892675 30 (A1)--V -0.050905 2.726130 31 (E)--V -0.041213 0.829429 32 (E)--V -0.041213 0.829429 33 (T2)--V -0.038382 0.862669 34 (T2)--V -0.038382 0.862669 35 (T2)--V -0.038382 0.862669 36 (T2)--V 0.006303 1.144106 37 (T2)--V 0.006303 1.144106 38 (T2)--V 0.006303 1.144106 39 (T1)--V 0.025582 1.012165 40 (T1)--V 0.025582 1.012165 41 (T1)--V 0.025582 1.012165 42 (T2)--V 0.197362 1.951298 43 (T2)--V 0.197362 1.951298 44 (T2)--V 0.197362 1.951298 45 (E)--V 0.247556 1.735098 46 (E)--V 0.247556 1.735098 47 (A1)--V 0.296878 1.651191 48 (T2)--V 0.435597 1.925548 49 (T2)--V 0.435597 1.925548 50 (T2)--V 0.435597 1.925548 51 (T2)--V 0.467091 1.878329 52 (T2)--V 0.467091 1.878329 53 (T2)--V 0.467091 1.878329 54 (A1)--V 0.473777 1.860035 55 (E)--V 0.569615 1.890827 56 (E)--V 0.569615 1.890827 57 (T1)--V 0.576910 1.779879 58 (T1)--V 0.576910 1.779879 59 (T1)--V 0.576910 1.779879 60 (T2)--V 0.685406 2.265488 61 (T2)--V 0.685406 2.265488 62 (T2)--V 0.685406 2.265488 63 (T1)--V 0.697375 2.477163 64 (T1)--V 0.697375 2.477163 65 (T1)--V 0.697375 2.477163 66 (A1)--V 0.710884 2.551701 67 (T2)--V 0.716187 2.657422 68 (T2)--V 0.716187 2.657422 69 (T2)--V 0.716187 2.657422 70 (E)--V 0.741169 2.422346 71 (E)--V 0.741169 2.422346 72 (T2)--V 0.816316 2.752864 73 (T2)--V 0.816316 2.752864 74 (T2)--V 0.816316 2.752864 75 (T2)--V 1.095939 2.255230 76 (T2)--V 1.095939 2.255230 77 (T2)--V 1.095939 2.255230 78 (T1)--V 1.228340 2.454733 79 (T1)--V 1.228340 2.454733 80 (T1)--V 1.228340 2.454733 81 (A1)--V 1.238113 2.314280 82 (E)--V 1.307505 2.554437 83 (E)--V 1.307505 2.554437 84 (T2)--V 1.506104 2.729862 85 (T2)--V 1.506104 2.729862 86 (T2)--V 1.506104 2.729862 87 (A1)--V 1.751353 3.728864 88 (T1)--V 1.852050 2.841378 89 (T1)--V 1.852050 2.841378 90 (T1)--V 1.852050 2.841378 91 (A2)--V 1.853035 2.835405 92 (E)--V 1.873774 3.112860 93 (E)--V 1.873774 3.112860 94 (T2)--V 1.879538 3.196137 95 (T2)--V 1.879538 3.196137 96 (T2)--V 1.879538 3.196137 97 (T1)--V 1.932381 3.276439 98 (T1)--V 1.932381 3.276439 99 (T1)--V 1.932381 3.276439 100 (T2)--V 1.965702 3.592663 101 (T2)--V 1.965702 3.592663 102 (T2)--V 1.965702 3.592663 103 (T1)--V 2.147265 3.209593 104 (T1)--V 2.147265 3.209593 105 (T1)--V 2.147265 3.209593 106 (T2)--V 2.191783 3.328880 107 (T2)--V 2.191783 3.328880 108 (T2)--V 2.191783 3.328880 109 (E)--V 2.194800 3.380118 110 (E)--V 2.194800 3.380118 111 (A1)--V 2.418663 3.506262 112 (T2)--V 2.474097 3.539173 113 (T2)--V 2.474097 3.539173 114 (T2)--V 2.474097 3.539173 115 (E)--V 2.611405 3.784049 116 (E)--V 2.611405 3.784049 117 (T1)--V 2.653705 3.780557 118 (T1)--V 2.653705 3.780557 119 (T1)--V 2.653705 3.780557 120 (T2)--V 2.673831 3.825362 121 (T2)--V 2.673831 3.825362 122 (T2)--V 2.673831 3.825362 123 (A1)--V 2.958395 5.191085 124 (T2)--V 3.006765 4.925922 125 (T2)--V 3.006765 4.925922 126 (T2)--V 3.006765 4.925922 127 (T2)--V 3.224399 5.073331 128 (T2)--V 3.224399 5.073331 129 (T2)--V 3.224399 5.073331 130 (E)--V 3.243183 5.076082 131 (E)--V 3.243183 5.076082 132 (T1)--V 3.251255 5.055267 133 (T1)--V 3.251255 5.055267 134 (T1)--V 3.251255 5.055267 135 (A1)--V 3.350005 10.516579 136 (A1)--V 4.262574 9.986362 137 (T2)--V 4.273575 10.005126 138 (T2)--V 4.273575 10.005126 139 (T2)--V 4.273575 10.005126 Total kinetic energy from orbitals= 4.978553598859D+02 Exact polarizability: 60.517 0.000 60.517 0.000 0.000 60.517 Approx polarizability: 83.299 0.000 83.299 0.000 0.000 83.299 ******************************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: p second symmetrised freq opt Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25529 2 C 1 S Val( 2S) 1.20596 -0.52906 3 C 1 S Ryd( 3S) 0.00142 1.00817 4 C 1 S Ryd( 4S) 0.00001 4.10833 5 C 1 px Val( 2p) 1.28195 -0.31708 6 C 1 px Ryd( 3p) 0.00146 0.48986 7 C 1 py Val( 2p) 1.28195 -0.31708 8 C 1 py Ryd( 3p) 0.00146 0.48986 9 C 1 pz Val( 2p) 1.28195 -0.31708 10 C 1 pz Ryd( 3p) 0.00146 0.48986 11 C 1 dxy Ryd( 3d) 0.00094 2.23938 12 C 1 dxz Ryd( 3d) 0.00094 2.23938 13 C 1 dyz Ryd( 3d) 0.00094 2.23938 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75464 15 C 1 dz2 Ryd( 3d) 0.00010 1.75464 16 H 2 S Val( 1S) 0.70118 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49634 18 H 2 px Ryd( 2p) 0.00017 2.37110 19 H 2 py Ryd( 2p) 0.00014 2.35349 20 H 2 pz Ryd( 2p) 0.00017 2.37110 21 H 3 S Val( 1S) 0.70118 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49634 23 H 3 px Ryd( 2p) 0.00017 2.37110 24 H 3 py Ryd( 2p) 0.00017 2.37110 25 H 3 pz Ryd( 2p) 0.00014 2.35349 26 H 4 S Val( 1S) 0.70118 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49634 28 H 4 px Ryd( 2p) 0.00014 2.35349 29 H 4 py Ryd( 2p) 0.00017 2.37110 30 H 4 pz Ryd( 2p) 0.00017 2.37110 31 C 5 S Cor( 1S) 1.99942 -10.25529 32 C 5 S Val( 2S) 1.20596 -0.52906 33 C 5 S Ryd( 3S) 0.00142 1.00817 34 C 5 S Ryd( 4S) 0.00001 4.10833 35 C 5 px Val( 2p) 1.28195 -0.31708 36 C 5 px Ryd( 3p) 0.00146 0.48986 37 C 5 py Val( 2p) 1.28195 -0.31708 38 C 5 py Ryd( 3p) 0.00146 0.48986 39 C 5 pz Val( 2p) 1.28195 -0.31708 40 C 5 pz Ryd( 3p) 0.00146 0.48986 41 C 5 dxy Ryd( 3d) 0.00094 2.23938 42 C 5 dxz Ryd( 3d) 0.00094 2.23938 43 C 5 dyz Ryd( 3d) 0.00094 2.23938 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75464 45 C 5 dz2 Ryd( 3d) 0.00010 1.75464 46 H 6 S Val( 1S) 0.70118 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49634 48 H 6 px Ryd( 2p) 0.00017 2.37110 49 H 6 py Ryd( 2p) 0.00014 2.35349 50 H 6 pz Ryd( 2p) 0.00017 2.37110 51 H 7 S Val( 1S) 0.70118 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49634 53 H 7 px Ryd( 2p) 0.00017 2.37110 54 H 7 py Ryd( 2p) 0.00017 2.37110 55 H 7 pz Ryd( 2p) 0.00014 2.35349 56 H 8 S Val( 1S) 0.70118 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49634 58 H 8 px Ryd( 2p) 0.00014 2.35349 59 H 8 py Ryd( 2p) 0.00017 2.37110 60 H 8 pz Ryd( 2p) 0.00017 2.37110 61 C 9 S Cor( 1S) 1.99942 -10.25529 62 C 9 S Val( 2S) 1.20596 -0.52906 63 C 9 S Ryd( 3S) 0.00142 1.00817 64 C 9 S Ryd( 4S) 0.00001 4.10833 65 C 9 px Val( 2p) 1.28195 -0.31708 66 C 9 px Ryd( 3p) 0.00146 0.48986 67 C 9 py Val( 2p) 1.28195 -0.31708 68 C 9 py Ryd( 3p) 0.00146 0.48986 69 C 9 pz Val( 2p) 1.28195 -0.31708 70 C 9 pz Ryd( 3p) 0.00146 0.48986 71 C 9 dxy Ryd( 3d) 0.00094 2.23938 72 C 9 dxz Ryd( 3d) 0.00094 2.23938 73 C 9 dyz Ryd( 3d) 0.00094 2.23938 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75464 75 C 9 dz2 Ryd( 3d) 0.00010 1.75464 76 H 10 S Val( 1S) 0.70118 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49634 78 H 10 px Ryd( 2p) 0.00014 2.35349 79 H 10 py Ryd( 2p) 0.00017 2.37110 80 H 10 pz Ryd( 2p) 0.00017 2.37110 81 H 11 S Val( 1S) 0.70118 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49634 83 H 11 px Ryd( 2p) 0.00017 2.37110 84 H 11 py Ryd( 2p) 0.00014 2.35349 85 H 11 pz Ryd( 2p) 0.00017 2.37110 86 H 12 S Val( 1S) 0.70118 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49634 88 H 12 px Ryd( 2p) 0.00017 2.37110 89 H 12 py Ryd( 2p) 0.00017 2.37110 90 H 12 pz Ryd( 2p) 0.00014 2.35349 91 C 13 S Cor( 1S) 1.99942 -10.25529 92 C 13 S Val( 2S) 1.20596 -0.52906 93 C 13 S Ryd( 3S) 0.00142 1.00817 94 C 13 S Ryd( 4S) 0.00001 4.10833 95 C 13 px Val( 2p) 1.28195 -0.31708 96 C 13 px Ryd( 3p) 0.00146 0.48986 97 C 13 py Val( 2p) 1.28195 -0.31708 98 C 13 py Ryd( 3p) 0.00146 0.48986 99 C 13 pz Val( 2p) 1.28195 -0.31708 100 C 13 pz Ryd( 3p) 0.00146 0.48986 101 C 13 dxy Ryd( 3d) 0.00094 2.23938 102 C 13 dxz Ryd( 3d) 0.00094 2.23938 103 C 13 dyz Ryd( 3d) 0.00094 2.23938 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75464 105 C 13 dz2 Ryd( 3d) 0.00010 1.75464 106 H 14 S Val( 1S) 0.70118 -0.07632 107 H 14 S Ryd( 2S) 0.00056 0.49634 108 H 14 px Ryd( 2p) 0.00017 2.37110 109 H 14 py Ryd( 2p) 0.00017 2.37110 110 H 14 pz Ryd( 2p) 0.00014 2.35349 111 H 15 S Val( 1S) 0.70118 -0.07632 112 H 15 S Ryd( 2S) 0.00056 0.49634 113 H 15 px Ryd( 2p) 0.00014 2.35349 114 H 15 py Ryd( 2p) 0.00017 2.37110 115 H 15 pz Ryd( 2p) 0.00017 2.37110 116 H 16 S Val( 1S) 0.70118 -0.07632 117 H 16 S Ryd( 2S) 0.00056 0.49634 118 H 16 px Ryd( 2p) 0.00017 2.37110 119 H 16 py Ryd( 2p) 0.00014 2.35349 120 H 16 pz Ryd( 2p) 0.00017 2.37110 121 P 17 S Cor( 1S) 2.00000 -76.49140 122 P 17 S Cor( 2S) 1.99865 -7.46644 123 P 17 S Val( 3S) 1.03678 -0.56877 124 P 17 S Ryd( 4S) 0.00204 0.50137 125 P 17 S Ryd( 5S) 0.00000 3.25287 126 P 17 px Cor( 2p) 1.99983 -4.96005 127 P 17 px Val( 3p) 0.75048 -0.24746 128 P 17 px Ryd( 4p) 0.00055 0.22898 129 P 17 py Cor( 2p) 1.99983 -4.96005 130 P 17 py Val( 3p) 0.75048 -0.24746 131 P 17 py Ryd( 4p) 0.00055 0.22898 132 P 17 pz Cor( 2p) 1.99983 -4.96005 133 P 17 pz Val( 3p) 0.75048 -0.24746 134 P 17 pz Ryd( 4p) 0.00055 0.22898 135 P 17 dxy Ryd( 3d) 0.01133 0.87860 136 P 17 dxz Ryd( 3d) 0.01133 0.87860 137 P 17 dyz Ryd( 3d) 0.01133 0.87860 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65141 139 P 17 dz2 Ryd( 3d) 0.00449 0.65141 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06006 1.99942 5.05181 0.00883 7.06006 H 2 0.29777 0.00000 0.70118 0.00105 0.70223 H 3 0.29777 0.00000 0.70118 0.00105 0.70223 H 4 0.29777 0.00000 0.70118 0.00105 0.70223 C 5 -1.06006 1.99942 5.05181 0.00883 7.06006 H 6 0.29777 0.00000 0.70118 0.00105 0.70223 H 7 0.29777 0.00000 0.70118 0.00105 0.70223 H 8 0.29777 0.00000 0.70118 0.00105 0.70223 C 9 -1.06006 1.99942 5.05181 0.00883 7.06006 H 10 0.29777 0.00000 0.70118 0.00105 0.70223 H 11 0.29777 0.00000 0.70118 0.00105 0.70223 H 12 0.29777 0.00000 0.70118 0.00105 0.70223 C 13 -1.06006 1.99942 5.05181 0.00883 7.06006 H 14 0.29777 0.00000 0.70118 0.00105 0.70223 H 15 0.29777 0.00000 0.70118 0.00105 0.70223 H 16 0.29777 0.00000 0.70118 0.00105 0.70223 P 17 1.66696 9.99814 3.28823 0.04667 13.33304 ======================================================================= * Total * 1.00000 17.99581 31.90962 0.09457 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90962 ( 99.7176% of 32) Natural Minimal Basis 49.90543 ( 99.8109% of 50) Natural Rydberg Basis 0.09457 ( 0.1891% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) 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 49.72304 0.27696 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72724 ( 99.148% of 32) ================== ============================ Total Lewis 49.72304 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22660 ( 0.453% of 50) Rydberg non-Lewis 0.05036 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27696 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 0.0107 0.3464 0.0107 0.3464 0.0107 0.3464 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1784 -0.1753 0.1433 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2042 -0.0995 -0.1048 0.0022 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.39%)p 2.42( 56.68%)d 0.85( 19.93%) 0.0000 0.0307 0.4803 0.0478 0.0164 -0.4344 0.0164 -0.4344 0.0164 -0.4344 0.2577 0.2577 0.2577 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.71%)d17.08( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.59( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d50.95( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0993 -0.1679 -0.0993 37. (0.00007) RY*( 2) H 2 s( 4.61%)p20.68( 95.39%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0993 -0.0993 -0.1679 41. (0.00007) RY*( 2) H 3 s( 4.61%)p20.68( 95.39%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 -0.0993 -0.0993 45. (0.00007) RY*( 2) H 4 s( 4.61%)p20.68( 95.39%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 -0.0107 -0.3464 -0.0107 -0.3464 0.0107 0.3464 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1784 -0.1753 -0.1433 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2042 0.0995 0.1048 0.0022 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.39%)p 2.42( 56.68%)d 0.85( 19.93%) 0.0000 0.0307 0.4803 0.0478 -0.0164 0.4344 -0.0164 0.4344 0.0164 -0.4344 0.2577 -0.2577 -0.2577 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.71%)d17.08( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.59( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d50.95( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0993 0.1679 -0.0993 59. (0.00007) RY*( 2) H 6 s( 4.61%)p20.68( 95.39%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0993 0.0993 -0.1679 63. (0.00007) RY*( 2) H 7 s( 4.61%)p20.68( 95.39%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 0.0993 -0.0993 67. (0.00007) RY*( 2) H 8 s( 4.61%)p20.68( 95.39%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 -0.0107 -0.3464 0.0107 0.3464 -0.0107 -0.3464 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1784 0.1753 0.1433 0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2042 0.0995 -0.1048 -0.0022 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.39%)p 2.42( 56.68%)d 0.85( 19.93%) 0.0000 0.0307 0.4803 0.0478 -0.0164 0.4344 0.0164 -0.4344 -0.0164 0.4344 -0.2577 0.2577 -0.2577 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.71%)d17.08( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.59( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d50.95( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 -0.0993 0.0993 81. (0.00007) RY*( 2) H 10 s( 4.61%)p20.68( 95.39%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0993 -0.1679 0.0993 85. (0.00007) RY*( 2) H 11 s( 4.61%)p20.68( 95.39%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0993 -0.0993 0.1679 89. (0.00007) RY*( 2) H 12 s( 4.61%)p20.68( 95.39%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 0.0107 0.3464 -0.0107 -0.3464 -0.0107 -0.3464 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1784 0.1753 -0.1433 -0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2042 -0.0995 0.1048 -0.0022 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.68%)d 0.85( 19.93%) 0.0000 0.0307 0.4803 0.0478 0.0164 -0.4344 -0.0164 0.4344 -0.0164 0.4344 -0.2577 -0.2577 0.2577 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.71%)d17.08( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.59( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d50.95( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0993 0.0993 0.1679 103. (0.00007) RY*( 2) H 14 s( 4.61%)p20.68( 95.39%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 0.0993 0.0993 107. (0.00007) RY*( 2) H 15 s( 4.61%)p20.68( 95.39%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0993 0.1679 0.0993 111. (0.00007) RY*( 2) H 16 s( 4.61%)p20.68( 95.39%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.58%)d37.81( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1206 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.58%)d37.81( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1206 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.58%)d37.81( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 117. (0.00449) RY*( 4) P 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 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 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 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00205) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.1200 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04347) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04347) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04347) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04347) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 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 ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.4 54.0 316.6 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 124.9 45.0 123.8 45.0 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.6 54.0 133.4 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.4 126.0 46.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.6 126.0 223.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 135.0 56.2 135.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 55.1 315.0 56.2 315.0 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.4 126.0 226.6 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.6 126.0 43.4 1.1 -- -- -- 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69154 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69154 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69154 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78611 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69154 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69154 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69154 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78611 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69154 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69154 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69154 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78611 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69154 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69154 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69154 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78611 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25527 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25527 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25527 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25527 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49139 22. CR ( 2) P 17 1.99865 -7.46619 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96006 24. CR ( 4) P 17 1.99983 -4.96006 25. CR ( 5) P 17 1.99983 -4.96006 26. RY*( 1) C 1 0.00114 0.96604 27. RY*( 2) C 1 0.00094 0.65361 28. RY*( 3) C 1 0.00094 0.65361 29. RY*( 4) C 1 0.00016 0.83738 30. RY*( 5) C 1 0.00001 4.05546 31. RY*( 6) C 1 0.00001 2.03317 32. RY*( 7) C 1 0.00001 2.04855 33. RY*( 8) C 1 0.00001 2.05964 34. RY*( 9) C 1 0.00001 1.74791 35. RY*( 10) C 1 0.00001 1.74788 36. RY*( 1) H 2 0.00059 0.56922 37. RY*( 2) H 2 0.00007 2.06227 38. RY*( 3) H 2 0.00005 2.14038 39. RY*( 4) H 2 0.00000 2.81541 40. RY*( 1) H 3 0.00059 0.56922 41. RY*( 2) H 3 0.00007 2.06227 42. RY*( 3) H 3 0.00005 2.14038 43. RY*( 4) H 3 0.00000 2.81541 44. RY*( 1) H 4 0.00059 0.56922 45. RY*( 2) H 4 0.00007 2.06227 46. RY*( 3) H 4 0.00005 2.14038 47. RY*( 4) H 4 0.00000 2.81541 48. RY*( 1) C 5 0.00114 0.96604 49. RY*( 2) C 5 0.00094 0.65361 50. RY*( 3) C 5 0.00094 0.65361 51. RY*( 4) C 5 0.00016 0.83738 52. RY*( 5) C 5 0.00001 4.05546 53. RY*( 6) C 5 0.00001 2.03317 54. RY*( 7) C 5 0.00001 2.04855 55. RY*( 8) C 5 0.00001 2.05964 56. RY*( 9) C 5 0.00001 1.74791 57. RY*( 10) C 5 0.00001 1.74788 58. RY*( 1) H 6 0.00059 0.56922 59. RY*( 2) H 6 0.00007 2.06227 60. RY*( 3) H 6 0.00005 2.14038 61. RY*( 4) H 6 0.00000 2.81541 62. RY*( 1) H 7 0.00059 0.56922 63. RY*( 2) H 7 0.00007 2.06227 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81541 66. RY*( 1) H 8 0.00059 0.56922 67. RY*( 2) H 8 0.00007 2.06227 68. RY*( 3) H 8 0.00005 2.14038 69. RY*( 4) H 8 0.00000 2.81541 70. RY*( 1) C 9 0.00114 0.96604 71. RY*( 2) C 9 0.00094 0.65361 72. RY*( 3) C 9 0.00094 0.65361 73. RY*( 4) C 9 0.00016 0.83738 74. RY*( 5) C 9 0.00001 4.05546 75. RY*( 6) C 9 0.00001 2.03317 76. RY*( 7) C 9 0.00001 2.04855 77. RY*( 8) C 9 0.00001 2.05964 78. RY*( 9) C 9 0.00001 1.74791 79. RY*( 10) C 9 0.00001 1.74788 80. RY*( 1) H 10 0.00059 0.56922 81. RY*( 2) H 10 0.00007 2.06227 82. RY*( 3) H 10 0.00005 2.14038 83. RY*( 4) H 10 0.00000 2.81541 84. RY*( 1) H 11 0.00059 0.56922 85. RY*( 2) H 11 0.00007 2.06227 86. RY*( 3) H 11 0.00005 2.14038 87. RY*( 4) H 11 0.00000 2.81541 88. RY*( 1) H 12 0.00059 0.56922 89. RY*( 2) H 12 0.00007 2.06227 90. RY*( 3) H 12 0.00005 2.14038 91. RY*( 4) H 12 0.00000 2.81541 92. RY*( 1) C 13 0.00114 0.96604 93. RY*( 2) C 13 0.00094 0.65361 94. RY*( 3) C 13 0.00094 0.65361 95. RY*( 4) C 13 0.00016 0.83738 96. RY*( 5) C 13 0.00001 4.05546 97. RY*( 6) C 13 0.00001 2.03317 98. RY*( 7) C 13 0.00001 2.04855 99. RY*( 8) C 13 0.00001 2.05964 100. RY*( 9) C 13 0.00001 1.74791 101. RY*( 10) C 13 0.00001 1.74788 102. RY*( 1) H 14 0.00059 0.56922 103. RY*( 2) H 14 0.00007 2.06227 104. RY*( 3) H 14 0.00005 2.14038 105. RY*( 4) H 14 0.00000 2.81541 106. RY*( 1) H 15 0.00059 0.56922 107. RY*( 2) H 15 0.00007 2.06227 108. RY*( 3) H 15 0.00005 2.14038 109. RY*( 4) H 15 0.00000 2.81541 110. RY*( 1) H 16 0.00059 0.56922 111. RY*( 2) H 16 0.00007 2.06227 112. RY*( 3) H 16 0.00005 2.14038 113. RY*( 4) H 16 0.00000 2.81541 114. RY*( 1) P 17 0.00546 0.85535 115. RY*( 2) P 17 0.00546 0.85535 116. RY*( 3) P 17 0.00546 0.85535 117. RY*( 4) P 17 0.00449 0.65141 118. RY*( 5) P 17 0.00449 0.65141 119. RY*( 6) P 17 0.00205 0.50110 120. RY*( 7) P 17 0.00048 0.22990 121. RY*( 8) P 17 0.00048 0.22990 122. RY*( 9) P 17 0.00048 0.22990 123. RY*( 10) P 17 0.00000 3.25287 124. BD*( 1) C 1 - H 2 0.00439 0.27753 125. BD*( 1) C 1 - H 3 0.00439 0.27753 126. BD*( 1) C 1 - H 4 0.00439 0.27753 127. BD*( 1) C 1 - P 17 0.04347 0.03230 128. BD*( 1) C 5 - H 6 0.00439 0.27753 129. BD*( 1) C 5 - H 7 0.00439 0.27753 130. BD*( 1) C 5 - H 8 0.00439 0.27753 131. BD*( 1) C 5 - P 17 0.04347 0.03230 132. BD*( 1) C 9 - H 10 0.00439 0.27753 133. BD*( 1) C 9 - H 11 0.00439 0.27753 134. BD*( 1) C 9 - H 12 0.00439 0.27753 135. BD*( 1) C 9 - P 17 0.04347 0.03230 136. BD*( 1) C 13 - H 14 0.00439 0.27753 137. BD*( 1) C 13 - H 15 0.00439 0.27753 138. BD*( 1) C 13 - H 16 0.00439 0.27753 139. BD*( 1) C 13 - P 17 0.04347 0.03230 ------------------------------- Total Lewis 49.72304 ( 99.4461%) Valence non-Lewis 0.22660 ( 0.4532%) Rydberg non-Lewis 0.05036 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (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 --- -0.0030 -0.0024 -0.0021 50.5649 50.5649 50.5649 Low frequencies --- 188.2328 213.2320 213.2320 Diagonal vibrational polarizability: 3.5399849 3.5399850 3.5399849 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 -- 188.2328 213.1603 213.1603 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0210 0.0275 0.0275 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 0.00 0.01 0.01 -0.02 0.01 2 1 0.20 0.00 -0.20 -0.30 0.00 0.30 -0.01 -0.04 0.02 3 1 -0.20 0.20 0.00 0.28 -0.28 0.02 0.03 -0.03 0.02 4 1 0.00 -0.20 0.20 -0.02 0.28 -0.28 0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 6 1 -0.20 0.00 -0.20 0.02 -0.04 0.01 -0.30 0.00 -0.30 7 1 0.20 -0.20 0.00 0.00 -0.01 -0.02 0.28 -0.28 -0.02 8 1 0.00 0.20 0.20 0.02 -0.03 -0.03 -0.02 0.28 0.28 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 0.01 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 -0.30 0.00 0.30 -0.01 0.04 0.01 12 1 0.20 0.20 0.00 0.28 0.28 0.02 0.03 0.03 0.02 13 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 14 1 -0.20 -0.20 0.00 0.01 0.01 -0.02 0.28 0.28 -0.02 15 1 0.00 0.20 -0.20 0.02 0.03 -0.03 -0.02 -0.28 0.28 16 1 0.20 0.00 0.20 0.01 0.04 0.01 -0.30 0.00 -0.30 17 15 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 -- 213.1603 226.8870 226.8870 Red. masses -- 1.0255 2.3535 2.3535 Frc consts -- 0.0275 0.0714 0.0714 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.19 0.00 -0.19 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.22 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.03 -0.21 0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.09 16 1 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 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 -- 270.0339 270.0339 270.0339 Red. masses -- 2.4736 2.4736 2.4736 Frc consts -- 0.1063 0.1063 0.1063 IR Inten -- 1.8128 1.8128 1.8128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 -0.01 0.24 -0.01 0.10 0.28 0.09 -0.18 0.01 0.19 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.05 -0.05 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.03 0.15 -0.05 -0.31 -0.13 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.04 6 1 0.00 0.25 0.01 -0.19 0.00 -0.18 0.09 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.15 0.03 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.05 0.14 0.04 9 6 0.10 0.06 0.10 0.04 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.03 -0.15 -0.04 -0.31 0.13 0.04 11 1 0.00 0.26 0.00 0.10 -0.27 0.09 -0.18 -0.01 0.19 12 1 0.20 0.06 0.19 -0.03 -0.14 -0.04 -0.05 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.01 -0.11 0.03 -0.14 -0.04 14 1 0.20 0.06 -0.19 -0.04 -0.13 -0.32 -0.04 -0.15 0.03 15 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.05 -0.14 0.04 16 1 0.01 0.25 0.00 -0.19 0.01 -0.18 0.09 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.4162 760.5366 760.5366 Red. masses -- 3.8956 3.6117 3.6117 Frc consts -- 0.8665 1.2308 1.2308 IR Inten -- 0.0000 4.3816 4.3816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.02 0.05 -0.02 0.19 0.19 0.19 2 1 -0.14 -0.14 -0.14 -0.14 -0.21 -0.14 0.19 0.19 0.19 3 1 -0.14 -0.14 -0.14 0.13 0.02 0.11 0.19 0.19 0.19 4 1 -0.14 -0.14 -0.14 0.11 0.02 0.14 0.18 0.19 0.19 5 6 0.15 0.15 -0.15 -0.12 -0.06 0.08 0.04 0.04 -0.10 6 1 0.14 0.14 -0.14 -0.14 -0.23 0.22 0.19 0.17 -0.08 7 1 0.14 0.14 -0.14 -0.06 -0.17 0.13 -0.08 -0.07 0.14 8 1 0.14 0.14 -0.14 0.10 0.02 -0.05 0.16 0.18 -0.07 9 6 0.15 -0.15 0.15 0.19 -0.17 0.19 0.04 -0.10 0.04 10 1 0.14 -0.14 0.14 0.15 -0.18 0.14 0.16 -0.07 0.18 11 1 0.14 -0.14 0.14 0.23 -0.24 0.23 -0.08 0.15 -0.08 12 1 0.14 -0.14 0.14 0.14 -0.18 0.14 0.18 -0.08 0.16 13 6 -0.15 0.15 0.15 0.08 -0.06 -0.12 -0.11 0.05 0.05 14 1 -0.14 0.14 0.14 -0.05 0.02 0.09 -0.08 0.19 0.16 15 1 -0.14 0.14 0.14 0.13 -0.17 -0.06 0.13 -0.07 -0.07 16 1 -0.14 0.14 0.14 0.22 -0.23 -0.14 -0.08 0.17 0.19 17 15 0.00 0.00 0.00 -0.08 0.14 -0.07 -0.10 -0.11 -0.10 13 14 15 T2 T1 T1 Frequencies -- 760.5366 830.8529 830.8529 Red. masses -- 3.6117 1.1717 1.1717 Frc consts -- 1.2308 0.4765 0.4765 IR Inten -- 4.3816 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 -0.02 -0.01 0.04 0.04 -0.06 0.02 2 1 0.07 0.00 -0.06 0.11 0.06 -0.03 0.21 0.33 0.23 3 1 -0.09 -0.16 -0.18 -0.11 -0.15 -0.20 -0.21 0.03 -0.14 4 1 0.19 0.16 0.09 0.14 0.15 0.03 -0.20 -0.03 -0.23 5 6 0.14 0.18 -0.14 0.02 -0.06 -0.04 -0.04 0.01 -0.02 6 1 0.07 0.03 -0.07 0.23 0.33 -0.21 0.03 -0.06 0.11 7 1 0.23 0.16 -0.21 -0.23 -0.03 0.20 -0.03 -0.15 0.14 8 1 0.22 0.17 -0.23 -0.14 0.03 0.21 0.20 0.15 -0.11 9 6 -0.04 0.00 0.04 -0.02 0.01 0.04 0.04 0.06 0.02 10 1 0.19 -0.16 0.09 0.14 -0.15 0.03 -0.20 0.03 -0.23 11 1 0.06 0.00 -0.07 0.11 -0.06 -0.03 0.21 -0.33 0.23 12 1 -0.09 0.16 -0.18 -0.11 0.15 -0.20 -0.21 -0.03 -0.14 13 6 0.14 -0.18 -0.14 0.02 0.06 -0.04 -0.04 -0.01 -0.02 14 1 0.23 -0.16 -0.21 -0.23 0.03 0.20 -0.03 0.15 0.14 15 1 0.22 -0.16 -0.23 -0.14 -0.03 0.21 0.20 -0.15 -0.11 16 1 0.07 -0.03 -0.07 0.23 -0.33 -0.21 0.03 0.06 0.11 17 15 -0.13 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.8529 977.4809 977.4809 Red. masses -- 1.1717 1.2962 1.2962 Frc consts -- 0.4765 0.7297 0.7297 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.11 -0.23 -0.22 -0.11 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.11 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.11 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.11 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.11 -0.23 0.22 0.11 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 17 15 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 -- 1013.6615 1013.6615 1013.6615 Red. masses -- 1.5956 1.5956 1.5956 Frc consts -- 0.9659 0.9659 0.9659 IR Inten -- 77.3731 77.3731 77.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.02 0.08 -0.03 0.04 -0.02 0.03 2 1 0.14 -0.01 -0.15 -0.20 -0.26 -0.18 0.12 0.17 0.13 3 1 -0.12 -0.26 -0.26 0.23 0.02 0.17 -0.07 0.04 -0.02 4 1 0.27 0.27 0.13 0.14 -0.01 0.22 -0.04 0.02 -0.08 5 6 -0.04 0.04 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.17 -0.22 0.16 -0.14 -0.22 0.18 -0.16 -0.03 -0.12 7 1 0.13 -0.02 -0.07 0.18 -0.03 -0.10 0.15 0.27 -0.28 8 1 0.06 -0.04 -0.12 0.18 0.05 -0.22 -0.24 -0.26 0.10 9 6 -0.07 0.01 0.07 0.02 0.07 0.01 0.05 0.04 0.04 10 1 0.26 -0.27 0.11 -0.15 0.03 -0.20 -0.09 -0.02 -0.15 11 1 0.16 -0.02 -0.13 0.13 -0.19 0.15 0.17 -0.24 0.18 12 1 -0.14 0.27 -0.28 -0.18 0.00 -0.12 -0.14 -0.04 -0.07 13 6 -0.04 -0.03 0.04 0.01 0.08 -0.04 0.08 0.01 0.07 14 1 0.10 0.02 -0.06 -0.23 0.05 0.19 0.09 -0.26 -0.24 15 1 0.04 0.04 -0.10 -0.11 -0.03 0.19 -0.29 0.26 0.16 16 1 -0.15 0.20 0.14 0.20 -0.24 -0.15 -0.11 -0.04 -0.17 17 15 0.06 -0.01 -0.07 0.01 -0.09 0.01 -0.07 -0.01 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.2673 1364.2673 1364.2673 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3189 1.3189 1.3189 IR Inten -- 21.1007 21.1007 21.1007 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.03 -0.03 -0.03 0.04 0.05 0.04 2 1 -0.12 -0.25 -0.09 0.07 0.20 0.10 -0.12 -0.28 -0.13 3 1 -0.12 -0.09 -0.25 0.09 0.08 0.20 -0.11 -0.13 -0.28 4 1 -0.25 -0.11 -0.11 0.20 0.07 0.10 -0.28 -0.13 -0.11 5 6 0.05 0.04 -0.04 0.04 0.04 -0.05 0.03 0.03 -0.02 6 1 -0.13 -0.27 0.10 -0.11 -0.28 0.13 -0.08 -0.17 0.08 7 1 -0.13 -0.10 0.27 -0.12 -0.13 0.28 -0.06 -0.09 0.17 8 1 -0.27 -0.12 0.12 -0.28 -0.11 0.13 -0.17 -0.09 0.06 9 6 0.04 -0.03 0.03 -0.05 0.05 -0.05 -0.03 0.03 -0.03 10 1 -0.22 0.10 -0.10 0.30 -0.12 0.14 0.20 -0.10 0.07 11 1 -0.11 0.22 -0.08 0.12 -0.30 0.14 0.09 -0.20 0.08 12 1 -0.11 0.08 -0.22 0.13 -0.13 0.30 0.07 -0.10 0.20 13 6 0.04 -0.04 -0.04 0.03 -0.03 -0.03 -0.05 0.05 0.05 14 1 -0.12 0.09 0.24 -0.08 0.08 0.17 0.12 -0.14 -0.30 15 1 -0.24 0.10 0.11 -0.17 0.06 0.09 0.30 -0.14 -0.12 16 1 -0.11 0.24 0.09 -0.06 0.18 0.09 0.13 -0.30 -0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.2966 1456.6772 1456.6772 Red. masses -- 1.1859 1.0483 1.0483 Frc consts -- 1.3428 1.3106 1.3106 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.02 0.00 0.00 0.02 -0.02 2 1 0.11 0.24 0.11 -0.17 -0.16 0.04 -0.10 0.12 0.19 3 1 0.11 0.11 0.24 -0.26 0.28 0.02 0.03 -0.14 -0.14 4 1 0.24 0.11 0.11 0.14 0.22 -0.11 0.02 -0.22 0.24 5 6 0.04 0.04 -0.04 -0.02 0.02 0.00 0.00 0.02 0.02 6 1 -0.11 -0.24 0.11 0.19 0.12 0.10 -0.04 0.16 -0.17 7 1 -0.11 -0.11 0.24 0.24 -0.23 -0.02 0.11 -0.22 0.14 8 1 -0.24 -0.11 0.11 -0.14 -0.14 -0.03 -0.02 -0.28 -0.26 9 6 0.04 -0.04 0.04 0.02 0.02 0.00 0.00 -0.02 -0.02 10 1 -0.24 0.11 -0.11 0.14 -0.22 -0.11 0.02 0.22 0.24 11 1 -0.11 0.24 -0.11 -0.17 0.16 0.05 -0.10 -0.12 0.19 12 1 -0.11 0.11 -0.24 -0.27 -0.28 0.02 0.03 0.14 -0.14 13 6 -0.04 0.04 0.04 -0.02 -0.02 0.00 0.00 -0.02 0.02 14 1 0.11 -0.11 -0.24 0.24 0.22 -0.02 0.11 0.22 0.14 15 1 0.24 -0.11 -0.11 -0.14 0.14 -0.04 -0.02 0.28 -0.26 16 1 0.11 -0.24 -0.11 0.19 -0.12 0.10 -0.05 -0.16 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6772 1463.6323 1463.6323 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3155 1.3155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.26 -0.25 0.00 0.25 0.07 0.17 0.07 3 1 0.19 -0.08 0.14 -0.18 0.07 -0.15 0.19 -0.25 -0.08 4 1 -0.14 0.07 -0.18 0.15 -0.07 0.19 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.25 0.00 0.25 0.25 0.00 0.25 -0.07 -0.17 0.07 7 1 0.18 -0.07 -0.14 0.18 -0.07 -0.15 -0.19 0.25 -0.08 8 1 -0.14 0.08 0.18 -0.15 0.07 0.19 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.08 0.18 -0.15 -0.07 -0.19 0.08 -0.25 -0.19 11 1 -0.25 0.00 0.25 0.25 0.00 -0.25 -0.07 0.17 -0.07 12 1 -0.18 -0.07 -0.14 0.18 0.07 0.15 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.19 -0.08 0.14 -0.18 -0.07 0.15 0.19 0.25 0.08 15 1 0.14 0.07 -0.18 0.15 0.07 -0.19 -0.08 0.25 -0.19 16 1 -0.26 0.00 -0.26 -0.25 0.00 -0.25 0.07 -0.17 -0.07 17 15 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 -- 1481.9125 1481.9125 1481.9125 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4311 25.4311 25.4311 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.00 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 -0.06 -0.12 -0.04 -0.07 -0.18 -0.07 3 1 -0.22 0.07 -0.19 -0.14 0.20 0.07 -0.18 0.24 0.07 4 1 0.18 -0.09 0.23 0.09 0.20 -0.13 0.07 0.24 -0.18 5 6 0.00 -0.02 -0.01 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.03 -0.11 0.06 -0.31 -0.02 -0.30 -0.05 -0.18 0.09 7 1 -0.11 0.18 -0.08 -0.24 0.10 0.18 -0.17 0.24 -0.09 8 1 0.07 0.19 0.13 0.19 -0.06 -0.21 0.06 0.25 0.20 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.18 0.09 0.23 0.08 -0.16 -0.10 -0.08 0.26 0.19 11 1 -0.31 0.00 0.31 -0.05 0.10 -0.03 0.08 -0.19 0.08 12 1 -0.22 -0.07 -0.19 -0.12 -0.17 0.06 0.20 0.26 -0.08 13 6 0.00 0.02 -0.01 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.11 -0.18 -0.08 -0.22 -0.07 0.19 0.20 0.25 0.06 15 1 0.07 -0.19 0.13 0.18 0.09 -0.24 -0.09 0.24 -0.17 16 1 -0.03 0.11 0.06 -0.30 -0.01 -0.31 0.09 -0.18 -0.05 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.2025 3064.2025 3064.2025 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7144 5.7144 5.7144 IR Inten -- 4.8460 4.8460 4.8460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 2 1 0.18 -0.18 0.18 0.15 -0.16 0.15 -0.17 0.17 -0.17 3 1 0.17 0.17 -0.18 0.16 0.16 -0.16 -0.17 -0.17 0.17 4 1 -0.18 0.17 0.17 -0.16 0.15 0.15 0.17 -0.17 -0.17 5 6 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 6 1 0.19 -0.19 -0.19 -0.17 0.18 0.17 -0.13 0.13 0.13 7 1 0.18 0.18 0.19 -0.18 -0.18 -0.18 -0.13 -0.13 -0.13 8 1 -0.19 0.18 -0.18 0.18 -0.17 0.17 0.14 -0.13 0.13 9 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 10 1 0.16 0.15 -0.15 -0.14 -0.14 0.14 0.20 0.20 -0.20 11 1 -0.16 -0.16 -0.16 0.14 0.14 0.14 -0.19 -0.20 -0.19 12 1 -0.15 0.15 0.16 0.14 -0.14 -0.15 -0.19 0.19 0.20 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.01 14 1 -0.14 0.14 -0.15 -0.19 0.19 -0.19 -0.16 0.16 -0.16 15 1 0.15 0.14 0.14 0.19 0.19 0.19 0.17 0.16 0.16 16 1 -0.15 -0.15 0.15 -0.19 -0.19 0.19 -0.16 -0.16 0.16 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.9129 3158.3857 3158.3857 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7222 6.4998 6.4998 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 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.9218 3158.9218 3158.9218 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4899 6.4899 6.4899 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 -0.01 0.01 -0.04 0.03 0.03 0.00 -0.03 2 1 -0.16 0.16 -0.17 -0.24 0.23 -0.24 0.00 0.00 -0.01 3 1 -0.03 -0.04 0.04 0.21 0.20 -0.20 -0.20 -0.21 0.20 4 1 -0.20 0.20 0.20 -0.04 0.03 0.04 -0.20 0.21 0.20 5 6 -0.03 0.04 0.01 -0.01 -0.03 -0.03 0.03 0.00 0.03 6 1 0.24 -0.23 -0.24 -0.17 0.16 0.16 0.01 0.00 0.01 7 1 -0.05 -0.03 -0.04 0.20 0.20 0.20 -0.20 -0.21 -0.20 8 1 0.20 -0.20 0.21 0.04 -0.05 0.04 -0.20 0.21 -0.20 9 6 0.03 0.03 -0.01 0.01 0.04 0.03 -0.03 0.00 0.03 10 1 -0.20 -0.20 0.20 -0.04 -0.03 0.05 0.20 0.21 -0.20 11 1 -0.16 -0.16 -0.17 -0.24 -0.23 -0.24 -0.01 0.00 0.00 12 1 -0.03 0.04 0.04 0.20 -0.20 -0.20 0.20 -0.21 -0.20 13 6 -0.03 -0.04 0.01 -0.01 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.05 0.03 -0.04 0.20 -0.20 0.20 0.20 -0.21 0.20 15 1 0.20 0.20 0.20 0.04 0.04 0.03 0.20 0.21 0.20 16 1 0.24 0.23 -0.24 -0.17 -0.16 0.16 -0.01 0.00 -0.01 17 15 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 -- 3160.5760 3160.5760 3160.5760 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5019 6.5019 6.5019 IR Inten -- 3.7261 3.7261 3.7261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.04 0.02 0.01 0.02 -0.04 0.02 2 1 -0.11 0.10 -0.10 0.13 -0.13 0.14 -0.23 0.23 -0.23 3 1 0.24 0.24 -0.24 0.09 0.10 -0.09 0.13 0.12 -0.12 4 1 0.14 -0.15 -0.14 0.22 -0.22 -0.23 -0.11 0.11 0.12 5 6 0.02 0.02 0.04 -0.04 0.02 -0.02 0.02 -0.04 -0.02 6 1 0.14 -0.13 -0.13 0.11 -0.11 -0.12 -0.23 0.22 0.23 7 1 -0.22 -0.22 -0.22 0.13 0.14 0.13 0.13 0.12 0.12 8 1 -0.09 0.10 -0.09 0.24 -0.25 0.25 -0.11 0.11 -0.12 9 6 -0.02 0.02 0.04 -0.04 -0.02 0.02 -0.02 -0.04 -0.02 10 1 0.14 0.15 -0.14 0.21 0.22 -0.22 0.13 0.12 -0.13 11 1 -0.12 -0.11 -0.11 0.12 0.12 0.13 0.24 0.23 0.24 12 1 0.24 -0.25 -0.24 0.10 -0.11 -0.10 -0.12 0.11 0.11 13 6 0.02 -0.02 0.04 -0.04 -0.02 -0.02 -0.02 -0.04 0.02 14 1 -0.22 0.22 -0.22 0.14 -0.15 0.14 -0.12 0.11 -0.11 15 1 -0.10 -0.10 -0.09 0.24 0.24 0.24 0.12 0.12 0.13 16 1 0.13 0.13 -0.13 0.10 0.10 -0.11 0.24 0.23 -0.24 17 15 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 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.27069 545.27069 545.27069 X 0.00000 0.98361 -0.18033 Y 0.00000 0.18033 0.98361 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15885 0.15885 0.15885 Rotational constants (GHZ): 3.30981 3.30981 3.30981 Zero-point vibrational energy 402136.9 (Joules/Mol) 96.11302 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.82 306.69 306.69 306.69 326.44 (Kelvin) 326.44 388.52 388.52 388.52 884.01 1094.24 1094.24 1094.24 1195.41 1195.41 1195.41 1406.38 1406.38 1458.43 1458.43 1458.43 1962.87 1962.87 1962.87 1994.57 2095.83 2095.83 2095.83 2105.84 2105.84 2132.14 2132.14 2132.14 4408.70 4408.70 4408.70 4411.16 4544.21 4544.21 4544.98 4544.98 4544.98 4547.36 4547.36 4547.36 Zero-point correction= 0.153166 (Hartree/Particle) Thermal correction to Energy= 0.161513 Thermal correction to Enthalpy= 0.162457 Thermal correction to Gibbs Free Energy= 0.124286 Sum of electronic and zero-point Energies= -500.674008 Sum of electronic and thermal Energies= -500.665660 Sum of electronic and thermal Enthalpies= -500.664716 Sum of electronic and thermal Free Energies= -500.702888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.351 30.058 80.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.574 24.097 19.252 Vibration 1 0.633 1.856 2.245 Vibration 2 0.644 1.821 2.016 Vibration 3 0.644 1.821 2.016 Vibration 4 0.644 1.821 2.016 Vibration 5 0.651 1.800 1.903 Vibration 6 0.651 1.800 1.903 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.680100D-57 -57.167427 -131.632865 Total V=0 0.192231D+14 13.283823 30.587133 Vib (Bot) 0.165763D-68 -68.780512 -158.372982 Vib (Bot) 1 0.106394D+01 0.026917 0.061979 Vib (Bot) 2 0.930582D+00 -0.031245 -0.071945 Vib (Bot) 3 0.930582D+00 -0.031245 -0.071945 Vib (Bot) 4 0.930582D+00 -0.031245 -0.071945 Vib (Bot) 5 0.869266D+00 -0.060847 -0.140106 Vib (Bot) 6 0.869266D+00 -0.060847 -0.140106 Vib (Bot) 7 0.715681D+00 -0.145280 -0.334520 Vib (Bot) 8 0.715681D+00 -0.145280 -0.334520 Vib (Bot) 9 0.715681D+00 -0.145280 -0.334520 Vib (Bot) 10 0.239417D+00 -0.620845 -1.429548 Vib (V=0) 0.468531D+02 1.670738 3.847017 Vib (V=0) 1 0.167557D+01 0.224163 0.516154 Vib (V=0) 2 0.155640D+01 0.192121 0.442376 Vib (V=0) 3 0.155640D+01 0.192121 0.442376 Vib (V=0) 4 0.155640D+01 0.192121 0.442376 Vib (V=0) 5 0.150281D+01 0.176903 0.407335 Vib (V=0) 6 0.150281D+01 0.176903 0.407335 Vib (V=0) 7 0.137304D+01 0.137683 0.317028 Vib (V=0) 8 0.137304D+01 0.137683 0.317028 Vib (V=0) 9 0.137304D+01 0.137683 0.317028 Vib (V=0) 10 0.105437D+01 0.022991 0.052939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120111D+05 4.079583 9.393588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079804 0.000079804 0.000079804 2 1 -0.000015208 -0.000006136 -0.000015208 3 1 -0.000015208 -0.000015208 -0.000006136 4 1 -0.000006136 -0.000015208 -0.000015208 5 6 -0.000079804 -0.000079804 0.000079804 6 1 0.000015208 0.000006136 -0.000015208 7 1 0.000015208 0.000015208 -0.000006136 8 1 0.000006136 0.000015208 -0.000015208 9 6 -0.000079804 0.000079804 -0.000079804 10 1 0.000006136 -0.000015208 0.000015208 11 1 0.000015208 -0.000006136 0.000015208 12 1 0.000015208 -0.000015208 0.000006136 13 6 0.000079804 -0.000079804 -0.000079804 14 1 -0.000015208 0.000015208 0.000006136 15 1 -0.000006136 0.000015208 0.000015208 16 1 -0.000015208 0.000006136 0.000015208 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079804 RMS 0.000040202 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 --- 0.00135 0.00180 0.00180 0.00180 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03905 Eigenvalues --- 0.03934 0.03934 0.03934 0.05295 0.05295 Eigenvalues --- 0.05295 0.06245 0.06245 0.09905 0.09905 Eigenvalues --- 0.09905 0.10188 0.10188 0.10188 0.11140 Eigenvalues --- 0.11140 0.16047 0.16047 0.16047 0.20360 Eigenvalues --- 0.35929 0.35929 0.35929 0.56660 0.65083 Eigenvalues --- 0.65083 0.65083 0.72819 0.72819 0.72819 Eigenvalues --- 0.83692 0.83692 0.83692 0.86616 0.86616 Angle between quadratic step and forces= 34.97 degrees. ClnCor: largest displacement from symmetrization is 1.69D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. 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 1.98164 0.00008 0.00000 0.00025 0.00025 1.98189 Y1 1.98164 0.00008 0.00000 0.00025 0.00025 1.98189 Z1 1.98164 0.00008 0.00000 0.00025 0.00025 1.98189 X2 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 Y2 0.80097 -0.00001 0.00000 -0.00003 -0.00003 0.80094 Z2 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 X3 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 Y3 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 Z3 0.80097 -0.00001 0.00000 -0.00003 -0.00003 0.80094 X4 0.80097 -0.00001 0.00000 -0.00003 -0.00003 0.80094 Y4 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 Z4 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 X5 -1.98164 -0.00008 0.00000 -0.00025 -0.00025 -1.98189 Y5 -1.98164 -0.00008 0.00000 -0.00025 -0.00025 -1.98189 Z5 1.98164 0.00008 0.00000 0.00025 0.00025 1.98189 X6 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 Y6 -0.80097 0.00001 0.00000 0.00003 0.00003 -0.80094 Z6 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 X7 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 Y7 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 Z7 0.80097 -0.00001 0.00000 -0.00003 -0.00003 0.80094 X8 -0.80097 0.00001 0.00000 0.00003 0.00003 -0.80094 Y8 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 Z8 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 X9 -1.98164 -0.00008 0.00000 -0.00025 -0.00025 -1.98189 Y9 1.98164 0.00008 0.00000 0.00025 0.00025 1.98189 Z9 -1.98164 -0.00008 0.00000 -0.00025 -0.00025 -1.98189 X10 -0.80097 0.00001 0.00000 0.00003 0.00003 -0.80094 Y10 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 Z10 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 X11 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 Y11 0.80097 -0.00001 0.00000 -0.00003 -0.00003 0.80094 Z11 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 X12 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 Y12 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 Z12 -0.80097 0.00001 0.00000 0.00003 0.00003 -0.80094 X13 1.98164 0.00008 0.00000 0.00025 0.00025 1.98189 Y13 -1.98164 -0.00008 0.00000 -0.00025 -0.00025 -1.98189 Z13 -1.98164 -0.00008 0.00000 -0.00025 -0.00025 -1.98189 X14 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 Y14 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 Z14 -0.80097 0.00001 0.00000 0.00003 0.00003 -0.80094 X15 0.80097 -0.00001 0.00000 -0.00003 -0.00003 0.80094 Y15 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 Z15 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 X16 3.18050 -0.00002 0.00000 0.00006 0.00006 3.18056 Y16 -0.80097 0.00001 0.00000 0.00003 0.00003 -0.80094 Z16 -3.18050 0.00002 0.00000 -0.00006 -0.00006 -3.18056 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 0.000080 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.093917D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| BG1417|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||p second symmetrised freq opt||1,1|C,1.048639,1.048639,1.048 639|H,1.683048,0.423857,1.683048|H,1.683048,1.683048,0.423857|H,0.4238 57,1.683048,1.683048|C,-1.048639,-1.048639,1.048639|H,-1.683048,-0.423 857,1.683048|H,-1.683048,-1.683048,0.423857|H,-0.423857,-1.683048,1.68 3048|C,-1.048639,1.048639,-1.048639|H,-0.423857,1.683048,-1.683048|H,- 1.683048,0.423857,-1.683048|H,-1.683048,1.683048,-0.423857|C,1.048639, -1.048639,-1.048639|H,1.683048,-1.683048,-0.423857|H,0.423857,-1.68304 8,-1.683048|H,1.683048,-0.423857,-1.683048|P,0.,0.,0.||Version=EM64W-G 09RevD.01|State=1-A1|HF=-500.8271735|RMSD=7.606e-009|RMSF=4.020e-005|Z eroPoint=0.1531659|Thermal=0.1615132|Dipole=0.,0.,0.|DipoleDeriv=-0.26 96128,0.0056383,0.0056383,0.0056383,-0.2696128,0.0056383,0.0056383,0.0 056383,-0.2696128,0.077654,0.0302958,-0.0401251,-0.0019117,0.0507867,- 0.0019117,-0.0401251,0.0302958,0.077654,0.077654,-0.0401251,0.0302958, -0.0401251,0.077654,0.0302958,-0.0019117,-0.0019117,0.0507867,0.050786 7,-0.0019117,-0.0019117,0.0302958,0.077654,-0.0401251,0.0302958,-0.040 1251,0.077654,-0.2696128,0.0056383,-0.0056383,0.0056383,-0.2696128,-0. 0056383,-0.0056383,-0.0056383,-0.2696128,0.077654,0.0302958,0.0401251, -0.0019117,0.0507867,0.0019117,0.0401251,-0.0302958,0.077654,0.077654, -0.0401251,-0.0302958,-0.0401251,0.077654,-0.0302958,0.0019117,0.00191 17,0.0507867,0.0507867,-0.0019117,0.0019117,0.0302958,0.077654,0.04012 51,-0.0302958,0.0401251,0.077654,-0.2696128,-0.0056383,0.0056383,-0.00 56383,-0.2696128,-0.0056383,0.0056383,-0.0056383,-0.2696128,0.0507867, 0.0019117,-0.0019117,-0.0302958,0.077654,0.0401251,0.0302958,0.0401251 ,0.077654,0.077654,-0.0302958,-0.0401251,0.0019117,0.0507867,0.0019117 ,-0.0401251,-0.0302958,0.077654,0.077654,0.0401251,0.0302958,0.0401251 ,0.077654,-0.0302958,-0.0019117,0.0019117,0.0507867,-0.2696128,-0.0056 383,-0.0056383,-0.0056383,-0.2696128,0.0056383,-0.0056383,0.0056383,-0 .2696128,0.077654,0.0401251,-0.0302958,0.0401251,0.077654,0.0302958,0. 0019117,-0.0019117,0.0507867,0.0507867,0.0019117,0.0019117,-0.0302958, 0.077654,-0.0401251,-0.0302958,-0.0401251,0.077654,0.077654,-0.0302958 ,0.0401251,0.0019117,0.0507867,-0.0019117,0.0401251,0.0302958,0.077654 ,1.2540721,0.,0.,0.,1.2540721,0.,0.,0.,1.2540721|Polar=60.5165875,0.,6 0.5165875,0.,0.,60.5165875|PG=TD [O(P1),4C3(C1),6SGD(H2)]|NImag=0||0.5 0519468,-0.05424831,0.50519468,-0.05424831,-0.05424831,0.50519468,-0.1 3883354,0.09613063,-0.09431120,0.14574239,0.09138754,-0.13450939,0.091 38754,-0.09973792,0.14524763,-0.09431120,0.09613063,-0.13883354,0.1017 1382,-0.09973792,0.14574239,-0.13883354,-0.09431120,0.09613063,0.01298 328,0.01188265,-0.01065883,0.14574239,-0.09431120,-0.13883354,0.096130 63,-0.01065883,-0.00956654,0.00811061,0.10171382,0.14574239,0.09138754 ,0.09138754,-0.13450939,0.01188265,0.00914042,-0.00956654,-0.09973792, -0.09973792,0.14524763,-0.13450939,0.09138754,0.09138754,-0.00956654,0 .00914042,0.01188265,-0.00956654,0.01188265,0.00914042,0.14524763,0.09 613063,-0.13883354,-0.09431120,0.00811061,-0.00956654,-0.01065883,-0.0 1065883,0.01298328,0.01188265,-0.09973792,0.14574239,0.09613063,-0.094 31120,-0.13883354,-0.01065883,0.01188265,0.01298328,0.00811061,-0.0106 5883,-0.00956654,-0.09973792,0.10171382,0.14574239,-0.00462842,-0.0077 8744,0.00966330,0.00078570,0.00102137,0.00094682,-0.00120912,-0.001461 40,-0.00251658,0.00048749,0.00038607,0.00004033,0.50519468,-0.00778744 ,-0.00462842,0.00966330,0.00038607,0.00048749,0.00004033,-0.00146140,- 0.00120912,-0.00251658,0.00102137,0.00078570,0.00094682,-0.05424831,0. 50519468,-0.00966330,-0.00966330,0.01345566,0.00082865,0.00068005,0.00 051410,-0.00277919,-0.00277919,-0.00365757,0.00068004,0.00082865,0.000 51410,0.05424831,0.05424831,0.50519468,0.00078570,0.00038607,-0.000828 65,-0.00004066,0.00002042,0.00009355,0.00032239,-0.00007733,0.00000937 ,-0.00024152,-0.00061302,-0.00019517,-0.13883354,0.09613063,0.09431120 ,0.14574239,0.00102137,0.00048749,-0.00068005,0.00002042,-0.00000777,0 .00000831,0.00029662,0.00005979,0.00016499,-0.00016994,-0.00024152,-0. 00014841,0.09138754,-0.13450939,-0.09138754,-0.09973792,0.14524763,-0. 00094682,-0.00004033,0.00051410,-0.00009355,-0.00000831,0.00004362,-0. 00017686,0.00000112,-0.00015342,0.00014841,0.00019517,0.00034112,0.094 31120,-0.09613063,-0.13883354,-0.10171382,0.09973792,0.14574239,-0.001 20912,-0.00146140,0.00277919,0.00032239,0.00029662,0.00017686,-0.00018 925,-0.00060599,-0.00082357,0.00005979,-0.00007733,-0.00000112,-0.1388 3354,-0.09431120,-0.09613063,0.01298328,0.01188265,0.01065883,0.145742 39,-0.00146140,-0.00120912,0.00277919,-0.00007733,0.00005979,-0.000001 12,-0.00060599,-0.00018925,-0.00082357,0.00029662,0.00032239,0.0001768 6,-0.09431120,-0.13883354,-0.09613063,-0.01065883,-0.00956654,-0.00811 061,0.10171382,0.14574239,0.00251658,0.00251658,-0.00365757,-0.0000093 7,-0.00016499,-0.00015342,0.00082357,0.00082357,0.00126349,-0.00016499 ,-0.00000937,-0.00015342,-0.09138754,-0.09138754,-0.13450939,-0.011882 65,-0.00914042,-0.00956654,0.09973792,0.09973792,0.14524763,0.00048749 ,0.00102137,-0.00068004,-0.00024152,-0.00016994,-0.00014841,0.00005979 ,0.00029662,0.00016499,-0.00000777,0.00002042,0.00000831,-0.13450939,0 .09138754,-0.09138754,-0.00956654,0.00914042,-0.01188265,-0.00956654,0 .01188265,-0.00914042,0.14524763,0.00038607,0.00078570,-0.00082865,-0. 00061302,-0.00024152,-0.00019517,-0.00007733,0.00032239,0.00000937,0.0 0002042,-0.00004066,0.00009355,0.09613063,-0.13883354,0.09431120,0.008 11061,-0.00956654,0.01065883,-0.01065883,0.01298328,-0.01188265,-0.099 73792,0.14574239,-0.00004033,-0.00094682,0.00051410,0.00019517,0.00014 841,0.00034112,0.00000112,-0.00017686,-0.00015342,-0.00000831,-0.00009 355,0.00004362,-0.09613063,0.09431120,-0.13883354,0.01065883,-0.011882 65,0.01298328,-0.00811061,0.01065883,-0.00956654,0.09973792,-0.1017138 2,0.14574239,-0.00462842,0.00966330,-0.00778744,-0.00120912,-0.0025165 8,-0.00146140,0.00078570,0.00094682,0.00102137,0.00048749,0.00004033,0 .00038607,0.01345566,-0.00966330,0.00966330,0.00051410,0.00068005,-0.0 0082865,0.00051410,0.00082865,-0.00068004,-0.00365757,-0.00277919,0.00 277919,0.50519468,-0.00966330,0.01345566,-0.00966330,-0.00277919,-0.00 365757,-0.00277919,0.00082865,0.00051410,0.00068004,0.00068004,0.00051 410,0.00082865,0.00966330,-0.00462842,0.00778744,0.00004033,0.00048749 ,-0.00038607,0.00094682,0.00078570,-0.00102137,-0.00251658,-0.00120912 ,0.00146140,0.05424831,0.50519468,-0.00778744,0.00966330,-0.00462842,- 0.00146140,-0.00251658,-0.00120912,0.00038607,0.00004033,0.00048749,0. 00102137,0.00094682,0.00078570,-0.00966330,0.00778744,-0.00462842,-0.0 0094682,-0.00102137,0.00078570,-0.00004033,-0.00038607,0.00048749,0.00 251658,0.00146140,-0.00120912,-0.05424831,0.05424831,0.50519468,0.0004 8749,-0.00068004,0.00102137,0.00005979,0.00016499,0.00029662,-0.000241 52,-0.00014841,-0.00016994,-0.00000777,0.00000831,0.00002042,-0.003657 57,0.00251658,-0.00251658,-0.00015342,-0.00016499,0.00000937,-0.000153 42,-0.00000937,0.00016499,0.00126349,0.00082357,-0.00082357,-0.1345093 9,-0.09138754,0.09138754,0.14524763,-0.00004033,0.00051410,-0.00094682 ,0.00000112,-0.00015342,-0.00017686,0.00019517,0.00034112,0.00014841,- 0.00000831,0.00004362,-0.00009355,0.00277919,-0.00120912,0.00146140,-0 .00000112,0.00005979,0.00007733,0.00017686,0.00032239,-0.00029662,-0.0 0082357,-0.00018925,0.00060599,-0.09613063,-0.13883354,0.09431120,0.09 973792,0.14574239,0.00038607,-0.00082865,0.00078570,-0.00007733,0.0000 0937,0.00032239,-0.00061302,-0.00019517,-0.00024152,0.00002042,0.00009 355,-0.00004066,-0.00277919,0.00146140,-0.00120912,-0.00017686,-0.0002 9662,0.00032239,0.00000112,0.00007733,0.00005979,0.00082357,0.00060599 ,-0.00018925,0.09613063,0.09431120,-0.13883354,-0.09973792,-0.10171382 ,0.14574239,-0.00120912,0.00277919,-0.00146140,-0.00018925,-0.00082357 ,-0.00060599,0.00032239,0.00017686,0.00029662,0.00005979,-0.00000112,- 0.00007733,0.00051410,-0.00004033,0.00094682,0.00004362,-0.00000831,0. 00009355,0.00034112,0.00019517,-0.00014841,-0.00015342,0.00000112,0.00 017686,-0.13883354,-0.09613063,-0.09431120,-0.00956654,-0.00811061,-0. 01065883,0.14574239,0.00251658,-0.00365757,0.00251658,0.00082357,0.001 26349,0.00082357,-0.00000937,-0.00015342,-0.00016499,-0.00016499,-0.00 015342,-0.00000937,-0.00068005,0.00048749,-0.00102137,0.00000831,-0.00 000777,-0.00002042,-0.00014841,-0.00024152,0.00016994,0.00016499,0.000 05979,-0.00029662,-0.09138754,-0.13450939,-0.09138754,-0.00914042,-0.0 0956654,-0.01188265,0.09973792,0.14524763,-0.00146140,0.00277919,-0.00 120912,-0.00060599,-0.00082357,-0.00018925,-0.00007733,-0.00000112,0.0 0005979,0.00029662,0.00017686,0.00032239,0.00082865,-0.00038607,0.0007 8570,-0.00009355,-0.00002042,-0.00004066,0.00019517,0.00061302,-0.0002 4152,-0.00000937,0.00007733,0.00032239,-0.09431120,-0.09613063,-0.1388 3354,0.01188265,0.01065883,0.01298328,0.10171382,0.09973792,0.14574239 ,0.00078570,-0.00082865,0.00038607,0.00032239,0.00000937,-0.00007733,- 0.00004066,0.00009355,0.00002042,-0.00024152,-0.00019517,-0.00061302,0 .00051410,-0.00094682,0.00004033,0.00034112,0.00014841,-0.00019517,0.0 0004362,-0.00009355,0.00000831,-0.00015342,-0.00017686,-0.00000112,-0. 13883354,0.09431120,0.09613063,-0.00956654,0.01065883,0.00811061,0.012 98328,-0.01188265,-0.01065883,0.14574239,-0.00094682,0.00051410,-0.000 04033,-0.00017686,-0.00015342,0.00000112,-0.00009355,0.00004362,-0.000 00831,0.00014841,0.00034112,0.00019517,-0.00082865,0.00078570,-0.00038 607,-0.00019517,-0.00024152,0.00061302,0.00009355,-0.00004066,-0.00002 042,0.00000937,0.00032239,0.00007733,0.09431120,-0.13883354,-0.0961306 3,-0.01188265,0.01298328,0.01065883,0.01065883,-0.00956654,-0.00811061 ,-0.10171382,0.14574239,0.00102137,-0.00068004,0.00048749,0.00029662,0 .00016499,0.00005979,0.00002042,0.00000831,-0.00000777,-0.00016994,-0. 00014841,-0.00024152,0.00068004,-0.00102137,0.00048749,0.00014841,0.00 016994,-0.00024152,-0.00000831,-0.00002042,-0.00000777,-0.00016499,-0. 00029662,0.00005979,0.09138754,-0.09138754,-0.13450939,0.00914042,-0.0 1188265,-0.00956654,0.01188265,-0.00914042,-0.00956654,-0.09973792,0.0 9973792,0.14524763,0.01345566,-0.00966330,-0.00966330,0.00051410,0.000 68005,0.00082865,0.00051410,0.00082865,0.00068004,-0.00365757,-0.00277 919,-0.00277919,-0.00462842,0.00966330,0.00778744,-0.00120912,-0.00251 658,0.00146140,0.00078570,0.00094682,-0.00102137,0.00048749,0.00004033 ,-0.00038607,-0.00462842,0.00778744,0.00966330,0.00048749,-0.00038607, 0.00004033,0.00078570,-0.00102137,0.00094682,-0.00120912,0.00146140,-0 .00251658,0.50519468,0.00966330,-0.00462842,-0.00778744,0.00004033,0.0 0048749,0.00038607,0.00094682,0.00078570,0.00102137,-0.00251658,-0.001 20912,-0.00146140,-0.00966330,0.01345566,0.00966330,-0.00277919,-0.003 65757,0.00277919,0.00082865,0.00051410,-0.00068004,0.00068004,0.000514 10,-0.00082865,0.00778744,-0.00462842,-0.00966330,-0.00102137,0.000785 70,-0.00094682,-0.00038607,0.00048749,-0.00004033,0.00146140,-0.001209 12,0.00251658,0.05424831,0.50519468,0.00966330,-0.00778744,-0.00462842 ,0.00094682,0.00102137,0.00078570,0.00004033,0.00038607,0.00048749,-0. 00251658,-0.00146140,-0.00120912,0.00778744,-0.00966330,-0.00462842,0. 00146140,0.00251658,-0.00120912,-0.00038607,-0.00004033,0.00048749,-0. 00102137,-0.00094682,0.00078570,-0.00966330,0.00966330,0.01345566,0.00 068004,-0.00082865,0.00051410,0.00082865,-0.00068005,0.00051410,-0.002 77919,0.00277919,-0.00365757,0.05424831,-0.05424831,0.50519468,0.00051 410,-0.00094682,-0.00004033,0.00034112,0.00014841,0.00019517,0.0000436 2,-0.00009355,-0.00000831,-0.00015342,-0.00017686,0.00000112,0.0007857 0,-0.00082865,-0.00038607,0.00032239,0.00000937,0.00007733,-0.00004066 ,0.00009355,-0.00002042,-0.00024152,-0.00019517,0.00061302,-0.00120912 ,0.00146140,0.00277919,0.00005979,0.00007733,-0.00000112,0.00032239,-0 .00029662,0.00017686,-0.00018925,0.00060599,-0.00082357,-0.13883354,0. 09431120,-0.09613063,0.14574239,-0.00082865,0.00078570,0.00038607,-0.0 0019517,-0.00024152,-0.00061302,0.00009355,-0.00004066,0.00002042,0.00 000937,0.00032239,-0.00007733,-0.00094682,0.00051410,0.00004033,-0.000 17686,-0.00015342,-0.00000112,-0.00009355,0.00004362,0.00000831,0.0001 4841,0.00034112,-0.00019517,0.00146140,-0.00120912,-0.00277919,-0.0002 9662,0.00032239,-0.00017686,0.00007733,0.00005979,0.00000112,0.0006059 9,-0.00018925,0.00082357,0.09431120,-0.13883354,0.09613063,-0.10171382 ,0.14574239,-0.00068004,0.00102137,0.00048749,-0.00014841,-0.00016994, -0.00024152,0.00000831,0.00002042,-0.00000777,0.00016499,0.00029662,0. 00005979,-0.00102137,0.00068004,0.00048749,-0.00029662,-0.00016499,0.0 0005979,-0.00002042,-0.00000831,-0.00000777,0.00016994,0.00014841,-0.0 0024152,0.00251658,-0.00251658,-0.00365757,-0.00016499,0.00000937,-0.0 0015342,-0.00000937,0.00016499,-0.00015342,0.00082357,-0.00082357,0.00 126349,-0.09138754,0.09138754,-0.13450939,0.09973792,-0.09973792,0.145 24763,-0.00365757,0.00251658,0.00251658,-0.00015342,-0.00016499,-0.000 00937,-0.00015342,-0.00000937,-0.00016499,0.00126349,0.00082357,0.0008 2357,0.00048749,-0.00068004,-0.00102137,0.00005979,0.00016499,-0.00029 662,-0.00024152,-0.00014841,0.00016994,-0.00000777,0.00000831,-0.00002 042,0.00048749,-0.00102137,-0.00068004,-0.00000777,-0.00002042,0.00000 831,-0.00024152,0.00016994,-0.00014841,0.00005979,-0.00029662,0.000164 99,-0.13450939,-0.09138754,-0.09138754,-0.00956654,-0.01188265,-0.0091 4042,0.14524763,0.00277919,-0.00120912,-0.00146140,-0.00000112,0.00005 979,-0.00007733,0.00017686,0.00032239,0.00029662,-0.00082357,-0.000189 25,-0.00060599,-0.00004033,0.00051410,0.00094682,0.00000112,-0.0001534 2,0.00017686,0.00019517,0.00034112,-0.00014841,-0.00000831,0.00004362, 0.00009355,-0.00038607,0.00078570,0.00082865,-0.00002042,-0.00004066,- 0.00009355,0.00061302,-0.00024152,0.00019517,0.00007733,0.00032239,-0. 00000937,-0.09613063,-0.13883354,-0.09431120,0.01065883,0.01298328,0.0 1188265,0.09973792,0.14574239,0.00277919,-0.00146140,-0.00120912,0.000 17686,0.00029662,0.00032239,-0.00000112,-0.00007733,0.00005979,-0.0008 2357,-0.00060599,-0.00018925,-0.00038607,0.00082865,0.00078570,0.00007 733,-0.00000937,0.00032239,0.00061302,0.00019517,-0.00024152,-0.000020 42,-0.00009355,-0.00004066,-0.00004033,0.00094682,0.00051410,-0.000008 31,0.00009355,0.00004362,0.00019517,-0.00014841,0.00034112,0.00000112, 0.00017686,-0.00015342,-0.09613063,-0.09431120,-0.13883354,-0.00811061 ,-0.01065883,-0.00956654,0.09973792,0.10171382,0.14574239,0.00051410,- 0.00004033,-0.00094682,0.00004362,-0.00000831,-0.00009355,0.00034112,0 .00019517,0.00014841,-0.00015342,0.00000112,-0.00017686,-0.00120912,0. 00277919,0.00146140,-0.00018925,-0.00082357,0.00060599,0.00032239,0.00 017686,-0.00029662,0.00005979,-0.00000112,0.00007733,0.00078570,-0.000 38607,-0.00082865,-0.00024152,0.00061302,-0.00019517,-0.00004066,-0.00 002042,0.00009355,0.00032239,0.00007733,0.00000937,-0.13883354,-0.0961 3063,0.09431120,0.01298328,0.01065883,-0.01188265,-0.00956654,-0.00811 061,0.01065883,0.14574239,-0.00068005,0.00048749,0.00102137,0.00000831 ,-0.00000777,0.00002042,-0.00014841,-0.00024152,-0.00016994,0.00016499 ,0.00005979,0.00029662,0.00251658,-0.00365757,-0.00251658,0.00082357,0 .00126349,-0.00082357,-0.00000937,-0.00015342,0.00016499,-0.00016499,- 0.00015342,0.00000937,-0.00102137,0.00048749,0.00068005,0.00016994,-0. 00024152,0.00014841,-0.00002042,-0.00000777,-0.00000831,-0.00029662,0. 00005979,-0.00016499,-0.09138754,-0.13450939,0.09138754,-0.01188265,-0 .00956654,0.00914042,-0.00914042,-0.00956654,0.01188265,0.09973792,0.1 4524763,-0.00082865,0.00038607,0.00078570,0.00009355,0.00002042,-0.000 04066,-0.00019517,-0.00061302,-0.00024152,0.00000937,-0.00007733,0.000 32239,0.00146140,-0.00277919,-0.00120912,0.00060599,0.00082357,-0.0001 8925,0.00007733,0.00000112,0.00005979,-0.00029662,-0.00017686,0.000322 39,-0.00094682,0.00004033,0.00051410,0.00014841,-0.00019517,0.00034112 ,-0.00009355,0.00000831,0.00004362,-0.00017686,-0.00000112,-0.00015342 ,0.09431120,0.09613063,-0.13883354,0.01065883,0.00811061,-0.00956654,- 0.01188265,-0.01065883,0.01298328,-0.10171382,-0.09973792,0.14574239,- 0.09471582,-0.03391719,-0.03391719,-0.01088075,-0.01133053,-0.00876806 ,-0.01088075,-0.00876806,-0.01133053,0.01049978,0.00871838,0.00871838, -0.09471582,-0.03391719,0.03391719,-0.01088075,-0.01133053,0.00876806, -0.01088075,-0.00876806,0.01133053,0.01049978,0.00871838,-0.00871838,- 0.09471582,0.03391719,-0.03391719,0.01049978,-0.00871838,0.00871838,-0 .01088075,0.01133053,-0.00876806,-0.01088075,0.00876806,-0.01133053,-0 .09471582,0.03391719,0.03391719,-0.01088075,0.00876806,0.01133053,0.01 049978,-0.00871838,-0.00871838,-0.01088075,0.01133053,0.00876806,0.423 91019,-0.03391719,-0.09471582,-0.03391719,0.00871838,0.01049978,0.0087 1838,-0.00876806,-0.01088075,-0.01133053,-0.01133053,-0.01088075,-0.00 876806,-0.03391719,-0.09471582,0.03391719,0.00871838,0.01049978,-0.008 71838,-0.00876806,-0.01088075,0.01133053,-0.01133053,-0.01088075,0.008 76806,0.03391719,-0.09471582,0.03391719,0.01133053,-0.01088075,0.00876 806,-0.00871838,0.01049978,-0.00871838,0.00876806,-0.01088075,0.011330 53,0.03391719,-0.09471582,-0.03391719,0.00876806,-0.01088075,-0.011330 53,0.01133053,-0.01088075,-0.00876806,-0.00871838,0.01049978,0.0087183 8,0.,0.42391019,-0.03391719,-0.03391719,-0.09471582,-0.00876806,-0.011 33053,-0.01088075,0.00871838,0.00871838,0.01049978,-0.01133053,-0.0087 6806,-0.01088075,0.03391719,0.03391719,-0.09471582,0.00876806,0.011330 53,-0.01088075,-0.00871838,-0.00871838,0.01049978,0.01133053,0.0087680 6,-0.01088075,-0.03391719,0.03391719,-0.09471582,-0.01133053,0.0087680 6,-0.01088075,-0.00876806,0.01133053,-0.01088075,0.00871838,-0.0087183 8,0.01049978,0.03391719,-0.03391719,-0.09471582,-0.00871838,0.00871838 ,0.01049978,0.01133053,-0.00876806,-0.01088075,0.00876806,-0.01133053, -0.01088075,0.,0.,0.42391019||-0.00007980,-0.00007980,-0.00007980,0.00 001521,0.00000614,0.00001521,0.00001521,0.00001521,0.00000614,0.000006 14,0.00001521,0.00001521,0.00007980,0.00007980,-0.00007980,-0.00001521 ,-0.00000614,0.00001521,-0.00001521,-0.00001521,0.00000614,-0.00000614 ,-0.00001521,0.00001521,0.00007980,-0.00007980,0.00007980,-0.00000614, 0.00001521,-0.00001521,-0.00001521,0.00000614,-0.00001521,-0.00001521, 0.00001521,-0.00000614,-0.00007980,0.00007980,0.00007980,0.00001521,-0 .00001521,-0.00000614,0.00000614,-0.00001521,-0.00001521,0.00001521,-0 .00000614,-0.00001521,0.,0.,0.|||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:12:17 2019.