Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4472. 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. 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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 13-May-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631GFA. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq ub3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 po p=(full,nbo) ---------------------------------------------------------------------- 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=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; ----------------------- tet_NiCl2DHpe_opt_3-21G ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Ni 0. 0. 0.78003 Cl 0. 2.07261 1.5527 Cl 0. -2.07261 1.5527 P -1.60668 -0.05185 -0.9352 H -2.33509 1.11463 -1.25473 P 1.60668 0.05185 -0.9352 H 2.63977 1.00952 -0.9885 C 0.66811 0.38486 -2.51675 H 1.26623 0.12675 -3.39573 H 0.48445 1.46522 -2.54909 C -0.66811 -0.38486 -2.51675 H -1.26623 -0.12675 -3.39573 H -0.48445 -1.46522 -2.54909 H 2.33509 -1.11463 -1.25473 H -2.63977 -1.00952 -0.9885 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 28 0 0.000000 0.000000 0.780034 2 17 0 0.000000 2.072611 1.552704 3 17 0 0.000000 -2.072611 1.552704 4 15 0 -1.606681 -0.051853 -0.935195 5 1 0 -2.335087 1.114630 -1.254727 6 15 0 1.606681 0.051853 -0.935195 7 1 0 2.639770 1.009520 -0.988502 8 6 0 0.668114 0.384861 -2.516746 9 1 0 1.266227 0.126753 -3.395725 10 1 0 0.484452 1.465218 -2.549086 11 6 0 -0.668114 -0.384861 -2.516746 12 1 0 -1.266227 -0.126753 -3.395725 13 1 0 -0.484452 -1.465218 -2.549086 14 1 0 2.335087 -1.114630 -1.254727 15 1 0 -2.639770 -1.009520 -0.988502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.211953 0.000000 3 Cl 2.211953 4.145222 0.000000 4 P 2.350771 3.644779 3.585321 0.000000 5 H 3.291699 3.775186 4.846938 1.411864 0.000000 6 P 2.350771 3.585321 3.644779 3.215035 4.095013 7 H 3.333952 3.815269 4.788073 4.377408 4.983084 8 C 3.385743 4.455929 4.800622 2.804766 3.338334 9 H 4.365359 5.465953 5.561248 3.786781 4.304560 10 H 3.669414 4.174722 5.438346 3.046143 3.122191 11 C 3.385743 4.800622 4.455929 1.868985 2.572929 12 H 4.365359 5.561248 5.465953 2.485101 2.695805 13 H 3.669414 5.438346 4.174722 2.421083 3.428678 14 H 3.291699 4.846938 3.775186 4.095013 5.174952 15 H 3.333952 4.788073 3.815269 1.409695 2.162341 6 7 8 9 10 6 P 0.000000 7 H 1.409695 0.000000 8 C 1.868985 2.571606 0.000000 9 H 2.485101 2.908715 1.094058 0.000000 10 H 2.421083 2.699718 1.096334 1.766199 0.000000 11 C 2.804766 3.901529 1.542069 2.185413 2.179965 12 H 3.786781 4.726801 2.185413 2.545111 2.513175 13 H 3.046143 4.280247 2.179965 2.513175 3.086459 14 H 1.411864 2.162341 2.572929 2.695805 3.428678 15 H 4.377408 5.652439 3.901529 4.726801 4.280247 11 12 13 14 15 11 C 0.000000 12 H 1.094058 0.000000 13 H 1.096334 1.766199 0.000000 14 H 3.338334 4.304560 3.122191 0.000000 15 H 2.571606 2.908715 2.699718 4.983084 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.780034 2 17 0 0.000000 2.072611 1.552704 3 17 0 0.000000 -2.072611 1.552704 4 15 0 -1.606681 -0.051853 -0.935195 5 1 0 -2.335087 1.114630 -1.254727 6 15 0 1.606681 0.051853 -0.935195 7 1 0 2.639770 1.009520 -0.988502 8 6 0 0.668114 0.384861 -2.516746 9 1 0 1.266227 0.126753 -3.395725 10 1 0 0.484452 1.465218 -2.549086 11 6 0 -0.668114 -0.384861 -2.516746 12 1 0 -1.266227 -0.126753 -3.395725 13 1 0 -0.484452 -1.465218 -2.549086 14 1 0 2.335087 -1.114630 -1.254727 15 1 0 -2.639770 -1.009520 -0.988502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9862224 0.7801765 0.6610496 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 983.5006608380 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 3-B. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. EnCoef did 100 forward-backward iterations SCF Done: E(UB3LYP) = -3192.36954223 A.U. after 22 cycles NFock= 22 Conv=0.19D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0057 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0057, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 57 NBE= 55 NFC= 0 NFV= 0 NROrb= 158 NOA= 57 NOB= 55 NVA= 101 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.21613938D+02 **** Warning!!: The largest beta MO coefficient is 0.21614714D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=118391911. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.23D-14 3.70D-09 XBig12= 2.48D+02 5.50D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.23D-14 3.70D-09 XBig12= 5.28D+01 2.09D+00. 27 vectors produced by pass 2 Test12= 4.23D-14 3.70D-09 XBig12= 1.40D+00 3.61D-01. 27 vectors produced by pass 3 Test12= 4.23D-14 3.70D-09 XBig12= 6.25D-02 4.29D-02. 27 vectors produced by pass 4 Test12= 4.23D-14 3.70D-09 XBig12= 1.00D-03 5.28D-03. 27 vectors produced by pass 5 Test12= 4.23D-14 3.70D-09 XBig12= 1.27D-05 5.37D-04. 27 vectors produced by pass 6 Test12= 4.23D-14 3.70D-09 XBig12= 1.28D-07 3.82D-05. 16 vectors produced by pass 7 Test12= 4.23D-14 3.70D-09 XBig12= 1.01D-09 4.48D-06. 5 vectors produced by pass 8 Test12= 4.23D-14 3.70D-09 XBig12= 5.89D-12 2.75D-07. 3 vectors produced by pass 9 Test12= 4.23D-14 3.70D-09 XBig12= 4.01D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 213 with 27 vectors. Isotropic polarizability for W= 0.000000 109.24 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: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 3-B. Alpha occ. eigenvalues -- -299.90918-101.47139-101.47139 -77.13875 -77.13875 Alpha occ. eigenvalues -- -35.88567 -31.31125 -31.30955 -31.30746 -10.25431 Alpha occ. eigenvalues -- -10.25411 -9.38856 -9.38855 -7.14841 -7.14841 Alpha occ. eigenvalues -- -7.14503 -7.14501 -7.14489 -7.14487 -6.61317 Alpha occ. eigenvalues -- -6.61315 -4.77496 -4.77495 -4.77486 -4.77484 Alpha occ. eigenvalues -- -4.77151 -4.77150 -4.12333 -2.71610 -2.71214 Alpha occ. eigenvalues -- -2.70904 -0.83993 -0.74631 -0.74041 -0.73420 Alpha occ. eigenvalues -- -0.67346 -0.62207 -0.50930 -0.50914 -0.46528 Alpha occ. eigenvalues -- -0.43388 -0.41888 -0.41353 -0.40824 -0.39323 Alpha occ. eigenvalues -- -0.38951 -0.38772 -0.36663 -0.35524 -0.35031 Alpha occ. eigenvalues -- -0.30561 -0.29344 -0.28964 -0.25576 -0.25157 Alpha occ. eigenvalues -- -0.25011 -0.24540 Alpha virt. eigenvalues -- -0.03565 -0.01806 0.01021 0.01761 0.03074 Alpha virt. eigenvalues -- 0.05318 0.06242 0.06758 0.08925 0.09323 Alpha virt. eigenvalues -- 0.10253 0.11904 0.12340 0.13736 0.17297 Alpha virt. eigenvalues -- 0.19652 0.20202 0.21969 0.26472 0.28072 Alpha virt. eigenvalues -- 0.30805 0.31518 0.33302 0.34107 0.36149 Alpha virt. eigenvalues -- 0.43599 0.44208 0.44507 0.48700 0.50650 Alpha virt. eigenvalues -- 0.53665 0.54869 0.54937 0.56201 0.58738 Alpha virt. eigenvalues -- 0.58739 0.60660 0.63502 0.66985 0.67558 Alpha virt. eigenvalues -- 0.68856 0.69258 0.71625 0.74046 0.74276 Alpha virt. eigenvalues -- 0.75388 0.76862 0.77504 0.81460 0.84528 Alpha virt. eigenvalues -- 0.86570 0.87806 0.87815 0.90741 0.91780 Alpha virt. eigenvalues -- 0.93230 0.93432 0.94496 0.95249 0.96003 Alpha virt. eigenvalues -- 0.96859 0.98555 1.00394 1.02770 1.04489 Alpha virt. eigenvalues -- 1.06939 1.08862 1.13688 1.19600 1.22727 Alpha virt. eigenvalues -- 1.34050 1.47431 1.53475 1.55861 1.81191 Alpha virt. eigenvalues -- 1.82332 1.86379 1.91918 1.93017 1.95384 Alpha virt. eigenvalues -- 1.95428 2.01798 2.13164 2.18535 2.24462 Alpha virt. eigenvalues -- 2.26349 2.31016 2.31195 2.31470 2.31514 Alpha virt. eigenvalues -- 2.34390 2.37976 2.43246 2.54896 3.39580 Alpha virt. eigenvalues -- 3.41171 4.11343 4.32720 4.33907 4.35673 Alpha virt. eigenvalues -- 32.50065 Beta occ. eigenvalues -- -299.90862-101.47072-101.47072 -77.13824 -77.13824 Beta occ. eigenvalues -- -35.84534 -31.27746 -31.27656 -31.27518 -10.25433 Beta occ. eigenvalues -- -10.25413 -9.38793 -9.38792 -7.14733 -7.14732 Beta occ. eigenvalues -- -7.14418 -7.14416 -7.14400 -7.14398 -6.61253 Beta occ. eigenvalues -- -6.61251 -4.77449 -4.77448 -4.77442 -4.77440 Beta occ. eigenvalues -- -4.77045 -4.77044 -4.03350 -2.61999 -2.61805 Beta occ. eigenvalues -- -2.61412 -0.83951 -0.74137 -0.73604 -0.73263 Beta occ. eigenvalues -- -0.67083 -0.62048 -0.50850 -0.50815 -0.46442 Beta occ. eigenvalues -- -0.43229 -0.41176 -0.39668 -0.39258 -0.38552 Beta occ. eigenvalues -- -0.33809 -0.32916 -0.32278 -0.32168 -0.30965 Beta occ. eigenvalues -- -0.28379 -0.27283 -0.27015 -0.24477 -0.24117 Beta virt. eigenvalues -- -0.09541 -0.08598 -0.03054 -0.01451 0.01644 Beta virt. eigenvalues -- 0.02225 0.03350 0.05459 0.06793 0.06965 Beta virt. eigenvalues -- 0.09217 0.09443 0.10338 0.11944 0.12792 Beta virt. eigenvalues -- 0.13830 0.17488 0.20123 0.20879 0.22696 Beta virt. eigenvalues -- 0.27095 0.28148 0.30989 0.31675 0.33913 Beta virt. eigenvalues -- 0.34736 0.36592 0.43758 0.44458 0.44704 Beta virt. eigenvalues -- 0.48906 0.50814 0.53724 0.55026 0.55040 Beta virt. eigenvalues -- 0.56287 0.58923 0.58941 0.60914 0.63674 Beta virt. eigenvalues -- 0.67353 0.67734 0.69115 0.69436 0.71826 Beta virt. eigenvalues -- 0.74267 0.75059 0.75606 0.77087 0.77740 Beta virt. eigenvalues -- 0.82367 0.84580 0.86635 0.87938 0.88082 Beta virt. eigenvalues -- 0.90807 0.92036 0.93558 0.93828 0.94953 Beta virt. eigenvalues -- 0.95754 0.96291 0.97256 0.99025 1.00720 Beta virt. eigenvalues -- 1.03579 1.04755 1.07431 1.09236 1.13843 Beta virt. eigenvalues -- 1.20009 1.23231 1.35483 1.47468 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0.00031 56 3 Cl 1S 1.99864 0.99932 0.99932 0.00000 57 2S 1.98841 0.99421 0.99419 0.00002 58 2PX 1.99162 0.99589 0.99573 0.00017 59 2PY 1.99069 0.99537 0.99533 0.00004 60 2PZ 1.99120 0.99577 0.99543 0.00034 61 3S 1.44370 0.72274 0.72096 0.00179 62 3PX 1.23925 0.62941 0.60984 0.01957 63 3PY 1.16545 0.58471 0.58075 0.00396 64 3PZ 1.21163 0.62568 0.58595 0.03972 65 4S 0.57512 0.28653 0.28858 -0.00205 66 4PX 0.68605 0.34458 0.34147 0.00311 67 4PY 0.55301 0.27580 0.27722 -0.00142 68 4PZ 0.64312 0.32594 0.31718 0.00876 69 5XX -0.02143 -0.01053 -0.01090 0.00037 70 5YY -0.00334 -0.00210 -0.00124 -0.00086 71 5ZZ -0.01864 -0.00869 -0.00996 0.00127 72 5XY 0.00161 0.00083 0.00078 0.00006 73 5XZ 0.00039 0.00019 0.00020 -0.00001 74 5YZ 0.00286 0.00158 0.00127 0.00031 75 4 P 1S 1.99856 0.99928 0.99928 0.00001 76 2S 1.99014 0.99515 0.99499 0.00016 77 2PX 1.98907 0.99455 0.99451 0.00004 78 2PY 1.98874 0.99437 0.99438 -0.00001 79 2PZ 1.98938 0.99480 0.99458 0.00021 80 3S 1.22965 0.62586 0.60380 0.02206 81 3PX 0.83002 0.41709 0.41293 0.00417 82 3PY 0.77122 0.38640 0.38483 0.00157 83 3PZ 0.87338 0.45006 0.42331 0.02675 84 4S 0.39918 0.19816 0.20102 -0.00287 85 4PX 0.23141 0.11669 0.11472 0.00197 86 4PY 0.17067 0.08317 0.08750 -0.00433 87 4PZ 0.27548 0.14644 0.12904 0.01740 88 5XX 0.00971 0.00393 0.00578 -0.00185 89 5YY 0.01054 0.00562 0.00491 0.00071 90 5ZZ 0.00439 0.00173 0.00266 -0.00092 91 5XY 0.05034 0.02478 0.02555 -0.00077 92 5XZ 0.02228 0.01161 0.01067 0.00093 93 5YZ 0.01175 0.00569 0.00606 -0.00036 94 5 H 1S 0.51069 0.25601 0.25468 0.00134 95 2S 0.43668 0.21799 0.21868 -0.00069 96 6 P 1S 1.99856 0.99928 0.99928 0.00001 97 2S 1.99014 0.99515 0.99499 0.00016 98 2PX 1.98907 0.99455 0.99451 0.00004 99 2PY 1.98874 0.99437 0.99438 -0.00001 100 2PZ 1.98938 0.99480 0.99458 0.00021 101 3S 1.22965 0.62586 0.60380 0.02206 102 3PX 0.83002 0.41709 0.41293 0.00417 103 3PY 0.77122 0.38640 0.38483 0.00157 104 3PZ 0.87338 0.45006 0.42331 0.02675 105 4S 0.39918 0.19816 0.20102 -0.00287 106 4PX 0.23141 0.11669 0.11472 0.00197 107 4PY 0.17067 0.08317 0.08750 -0.00433 108 4PZ 0.27548 0.14644 0.12904 0.01740 109 5XX 0.00971 0.00393 0.00578 -0.00185 110 5YY 0.01054 0.00562 0.00491 0.00071 111 5ZZ 0.00439 0.00173 0.00266 -0.00092 112 5XY 0.05034 0.02478 0.02555 -0.00077 113 5XZ 0.02228 0.01161 0.01067 0.00093 114 5YZ 0.01175 0.00569 0.00606 -0.00036 115 7 H 1S 0.50946 0.25550 0.25396 0.00154 116 2S 0.43507 0.21722 0.21785 -0.00063 117 8 C 1S 1.99202 0.99601 0.99601 0.00000 118 2S 0.67521 0.33762 0.33759 0.00003 119 2PX 0.68027 0.33983 0.34044 -0.00060 120 2PY 0.71981 0.35995 0.35986 0.00009 121 2PZ 0.68780 0.34370 0.34411 -0.00041 122 3S 0.66501 0.33220 0.33282 -0.00062 123 3PX 0.30422 0.15199 0.15223 -0.00023 124 3PY 0.35936 0.17976 0.17960 0.00017 125 3PZ 0.35378 0.17644 0.17733 -0.00089 126 4XX -0.00259 -0.00123 -0.00137 0.00014 127 4YY 0.00814 0.00409 0.00405 0.00004 128 4ZZ 0.00266 0.00135 0.00131 0.00004 129 4XY 0.00510 0.00255 0.00255 0.00000 130 4XZ 0.00970 0.00485 0.00485 0.00000 131 4YZ 0.00173 0.00086 0.00087 0.00000 132 9 H 1S 0.52023 0.26050 0.25974 0.00076 133 2S 0.27881 0.13938 0.13943 -0.00005 134 10 H 1S 0.51958 0.25978 0.25980 -0.00002 135 2S 0.27078 0.13541 0.13537 0.00004 136 11 C 1S 1.99202 0.99601 0.99601 0.00000 137 2S 0.67521 0.33762 0.33759 0.00003 138 2PX 0.68027 0.33983 0.34044 -0.00060 139 2PY 0.71981 0.35995 0.35986 0.00009 140 2PZ 0.68780 0.34370 0.34411 -0.00041 141 3S 0.66501 0.33220 0.33282 -0.00062 142 3PX 0.30422 0.15199 0.15223 -0.00023 143 3PY 0.35936 0.17976 0.17960 0.00017 144 3PZ 0.35378 0.17644 0.17733 -0.00089 145 4XX -0.00259 -0.00123 -0.00137 0.00014 146 4YY 0.00814 0.00409 0.00405 0.00004 147 4ZZ 0.00266 0.00135 0.00131 0.00004 148 4XY 0.00510 0.00255 0.00255 0.00000 149 4XZ 0.00970 0.00485 0.00485 0.00000 150 4YZ 0.00173 0.00086 0.00087 0.00000 151 12 H 1S 0.52023 0.26050 0.25974 0.00076 152 2S 0.27881 0.13938 0.13943 -0.00005 153 13 H 1S 0.51958 0.25978 0.25980 -0.00002 154 2S 0.27078 0.13541 0.13537 0.00004 155 14 H 1S 0.51069 0.25601 0.25468 0.00134 156 2S 0.43668 0.21799 0.21868 -0.00069 157 15 H 1S 0.50946 0.25550 0.25396 0.00154 158 2S 0.43507 0.21722 0.21785 -0.00063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 26.680342 0.305208 0.305208 0.123035 0.002024 0.123035 2 Cl 0.305208 17.188169 -0.002504 -0.025627 -0.000320 -0.025682 3 Cl 0.305208 -0.002504 17.188169 -0.025682 0.000248 -0.025627 4 P 0.123035 -0.025627 -0.025682 14.047533 0.302205 -0.037832 5 H 0.002024 -0.000320 0.000248 0.302205 0.699473 0.001311 6 P 0.123035 -0.025682 -0.025627 -0.037832 0.001311 14.047533 7 H -0.001878 -0.000368 0.000204 0.001324 0.000005 0.308516 8 C -0.001416 -0.000093 0.000132 -0.057491 -0.001711 0.271280 9 H -0.002346 -0.000012 -0.000017 0.005771 -0.000042 -0.024780 10 H 0.006415 0.000005 -0.000013 -0.005345 0.001447 -0.038300 11 C -0.001416 0.000132 -0.000093 0.271280 -0.022470 -0.057491 12 H -0.002346 -0.000017 -0.000012 -0.024780 -0.004016 0.005771 13 H 0.006415 -0.000013 0.000005 -0.038300 0.001832 -0.005345 14 H 0.002024 0.000248 -0.000320 0.001311 -0.000004 0.302205 15 H -0.001878 0.000204 -0.000368 0.308516 -0.032617 0.001324 7 8 9 10 11 12 1 Ni -0.001878 -0.001416 -0.002346 0.006415 -0.001416 -0.002346 2 Cl -0.000368 -0.000093 -0.000012 0.000005 0.000132 -0.000017 3 Cl 0.000204 0.000132 -0.000017 -0.000013 -0.000093 -0.000012 4 P 0.001324 -0.057491 0.005771 -0.005345 0.271280 -0.024780 5 H 0.000005 -0.001711 -0.000042 0.001447 -0.022470 -0.004016 6 P 0.308516 0.271280 -0.024780 -0.038300 -0.057491 0.005771 7 H 0.690352 -0.019805 -0.000502 -0.002572 0.001975 -0.000045 8 C -0.019805 5.266962 0.367553 0.373822 0.345105 -0.029762 9 H -0.000502 0.367553 0.519488 -0.025290 -0.029762 -0.002561 10 H -0.002572 0.373822 -0.025290 0.510481 -0.031854 -0.004391 11 C 0.001975 0.345105 -0.029762 -0.031854 5.266962 0.367553 12 H -0.000045 -0.029762 -0.002561 -0.004391 0.367553 0.519488 13 H -0.000054 -0.031854 -0.004391 0.004181 0.373822 -0.025290 14 H -0.032617 -0.022470 -0.004016 0.001832 -0.001711 -0.000042 15 H -0.000001 0.001975 -0.000045 -0.000054 -0.019805 -0.000502 13 14 15 1 Ni 0.006415 0.002024 -0.001878 2 Cl -0.000013 0.000248 0.000204 3 Cl 0.000005 -0.000320 -0.000368 4 P -0.038300 0.001311 0.308516 5 H 0.001832 -0.000004 -0.032617 6 P -0.005345 0.302205 0.001324 7 H -0.000054 -0.032617 -0.000001 8 C -0.031854 -0.022470 0.001975 9 H -0.004391 -0.004016 -0.000045 10 H 0.004181 0.001832 -0.000054 11 C 0.373822 -0.001711 -0.019805 12 H -0.025290 -0.000042 -0.000502 13 H 0.510481 0.001447 -0.002572 14 H 0.001447 0.699473 0.000005 15 H -0.002572 0.000005 0.690352 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Ni 1.768489 -0.005758 -0.005758 -0.018422 -0.000138 -0.018422 2 Cl -0.005758 0.089311 -0.000240 -0.004098 0.000135 -0.004489 3 Cl -0.005758 -0.000240 0.089311 -0.004489 0.000016 -0.004098 4 P -0.018422 -0.004098 -0.004489 0.067134 0.004140 0.013327 5 H -0.000138 0.000135 0.000016 0.004140 -0.004819 -0.000298 6 P -0.018422 -0.004489 -0.004098 0.013327 -0.000298 0.067134 7 H -0.000328 0.000147 0.000018 -0.000124 -0.000003 0.003794 8 C 0.000714 0.000073 0.000048 -0.001290 0.000350 0.006956 9 H -0.000254 -0.000004 -0.000003 0.000349 0.000002 -0.002852 10 H -0.000077 -0.000019 0.000000 0.000431 -0.000050 0.000311 11 C 0.000714 0.000048 0.000073 0.006956 -0.000317 -0.001290 12 H -0.000254 -0.000003 -0.000004 -0.002852 -0.000300 0.000349 13 H -0.000077 0.000000 -0.000019 0.000311 0.000002 0.000431 14 H -0.000138 0.000016 0.000135 -0.000298 0.000000 0.004140 15 H -0.000328 0.000018 0.000147 0.003794 0.001923 -0.000124 7 8 9 10 11 12 1 Ni -0.000328 0.000714 -0.000254 -0.000077 0.000714 -0.000254 2 Cl 0.000147 0.000073 -0.000004 -0.000019 0.000048 -0.000003 3 Cl 0.000018 0.000048 -0.000003 0.000000 0.000073 -0.000004 4 P -0.000124 -0.001290 0.000349 0.000431 0.006956 -0.002852 5 H -0.000003 0.000350 0.000002 -0.000050 -0.000317 -0.000300 6 P 0.003794 0.006956 -0.002852 0.000311 -0.001290 0.000349 7 H -0.004499 0.000099 -0.000130 -0.000032 0.000036 0.000000 8 C 0.000099 -0.008245 0.001519 -0.000009 -0.001227 -0.000568 9 H -0.000130 0.001519 0.002600 0.000160 -0.000568 0.000182 10 H -0.000032 -0.000009 0.000160 -0.000315 -0.000397 0.000005 11 C 0.000036 -0.001227 -0.000568 -0.000397 -0.008245 0.001519 12 H 0.000000 -0.000568 0.000182 0.000005 0.001519 0.002600 13 H 0.000007 -0.000397 0.000005 -0.000001 -0.000009 0.000160 14 H 0.001923 -0.000317 -0.000300 0.000002 0.000350 0.000002 15 H 0.000000 0.000036 0.000000 0.000007 0.000099 -0.000130 13 14 15 1 Ni -0.000077 -0.000138 -0.000328 2 Cl 0.000000 0.000016 0.000018 3 Cl -0.000019 0.000135 0.000147 4 P 0.000311 -0.000298 0.003794 5 H 0.000002 0.000000 0.001923 6 P 0.000431 0.004140 -0.000124 7 H 0.000007 0.001923 0.000000 8 C -0.000397 -0.000317 0.000036 9 H 0.000005 -0.000300 0.000000 10 H -0.000001 0.000002 0.000007 11 C -0.000009 0.000350 0.000099 12 H 0.000160 0.000002 -0.000130 13 H -0.000315 -0.000050 -0.000032 14 H -0.000050 -0.004819 -0.000003 15 H -0.000032 -0.000003 -0.004499 Mulliken charges and spin densities: 1 2 1 Ni 0.457573 1.719961 2 Cl -0.439330 0.075135 3 Cl -0.439330 0.075135 4 P 0.154082 0.064867 5 H 0.052634 0.000644 6 P 0.154082 0.064867 7 H 0.055466 0.000908 8 C -0.462228 -0.002257 9 H 0.200952 0.000706 10 H 0.209637 0.000017 11 C -0.462228 -0.002257 12 H 0.200952 0.000706 13 H 0.209637 0.000017 14 H 0.052634 0.000644 15 H 0.055466 0.000908 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Ni 0.457573 1.719961 2 Cl -0.439330 0.075135 3 Cl -0.439330 0.075135 4 P 0.262182 0.066419 6 P 0.262182 0.066419 8 C -0.051639 -0.001535 11 C -0.051639 -0.001535 APT charges: 1 1 Ni 0.852233 2 Cl -0.674522 3 Cl -0.674522 4 P 0.562756 5 H -0.134611 6 P 0.562756 7 H -0.125821 8 C -0.052479 9 H -0.013430 10 H 0.011992 11 C -0.052479 12 H -0.013430 13 H 0.011992 14 H -0.134611 15 H -0.125821 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ni 0.852233 2 Cl -0.674522 3 Cl -0.674522 4 P 0.302323 6 P 0.302323 8 C -0.053917 11 C -0.053917 Electronic spatial extent (au): = 2006.2773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.6112 Tot= 9.6112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5046 YY= -96.2630 ZZ= -79.7468 XY= 0.6995 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6669 YY= -14.0916 ZZ= 2.4247 XY= 0.6995 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -18.5508 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4778 XZZ= 0.0000 YZZ= 0.0000 YYZ= -24.1391 XYZ= -0.6574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -580.0373 YYYY= -904.8052 ZZZZ= -1177.7803 XXXY= -13.6723 XXXZ= 0.0000 YYYX= -16.0782 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -240.6102 XXZZ= -294.8692 YYZZ= -373.3963 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.5637 N-N= 9.835006608380D+02 E-N=-9.564611595444D+03 KE= 3.184180892855D+03 Symmetry A KE= 1.983611831639D+03 Symmetry B KE= 1.200569061216D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -299.909181 378.720616 2 O -101.471391 136.906728 3 O -101.471391 136.906765 4 O -77.138750 106.043926 5 O -77.138749 106.043939 6 O -35.885666 71.138442 7 O -31.311252 70.017220 8 O -31.309549 70.022321 9 O -31.307456 70.012896 10 O -10.254313 15.882354 11 O -10.254112 15.887013 12 O -9.388562 21.545059 13 O -9.388551 21.545452 14 O -7.148412 20.541620 15 O -7.148407 20.542145 16 O -7.145030 20.546175 17 O -7.145005 20.550592 18 O -7.144888 20.548038 19 O -7.144868 20.551487 20 O -6.613170 15.674889 21 O -6.613155 15.676289 22 O -4.774960 14.700150 23 O -4.774950 14.701996 24 O -4.774857 14.703808 25 O -4.774841 14.706596 26 O -4.771515 14.706279 27 O -4.771502 14.709032 28 O -4.123326 15.358807 29 O -2.716100 13.493052 30 O -2.712142 13.492158 31 O -2.709042 13.499069 32 O -0.839930 1.379205 33 O -0.746305 3.097638 34 O -0.740409 3.156662 35 O -0.734199 1.587958 36 O -0.673460 1.681309 37 O -0.622073 1.479188 38 O -0.509295 1.086178 39 O -0.509139 1.000897 40 O -0.465279 1.133687 41 O -0.433876 1.330510 42 O -0.418883 5.516854 43 O -0.413534 2.021887 44 O -0.408236 5.786495 45 O -0.393229 1.757582 46 O -0.389515 2.139902 47 O -0.387725 2.936861 48 O -0.366634 7.077210 49 O -0.355235 7.782327 50 O -0.350313 8.148100 51 O -0.305607 2.560829 52 O -0.293443 2.593934 53 O -0.289644 2.623944 54 O -0.255765 3.238266 55 O -0.251566 3.458010 56 O -0.250112 3.055669 57 O -0.245402 3.726142 58 V -0.035648 1.396930 59 V -0.018055 1.420910 60 V 0.010208 1.327741 61 V 0.017605 1.392495 62 V 0.030744 1.410873 63 V 0.053181 1.155247 64 V 0.062424 1.474316 65 V 0.067578 0.755569 66 V 0.089254 1.255962 67 V 0.093233 1.293042 68 V 0.102534 0.858203 69 V 0.119044 0.975424 70 V 0.123399 1.160356 71 V 0.137356 1.074684 72 V 0.172970 1.500328 73 V 0.196521 1.322788 74 V 0.202017 1.631905 75 V 0.219685 1.636476 76 V 0.264719 2.048047 77 V 0.280718 1.740157 78 V 0.308047 2.305545 79 V 0.315181 2.070559 80 V 0.333018 2.377679 81 V 0.341072 2.413954 82 V 0.361487 2.211985 83 V 0.435986 1.888398 84 V 0.442080 2.212564 85 V 0.445071 1.721456 86 V 0.486996 2.053963 87 V 0.506502 2.367369 88 V 0.536646 2.811228 89 V 0.548686 2.538318 90 V 0.549368 2.010925 91 V 0.562005 2.064123 92 V 0.587379 2.038032 93 V 0.587392 2.697271 94 V 0.606599 2.391329 95 V 0.635021 2.802663 96 V 0.669845 2.053953 97 V 0.675576 1.909736 98 V 0.688563 2.552614 99 V 0.692582 2.568906 100 V 0.716255 2.202347 101 V 0.740459 2.349064 102 V 0.742759 2.725392 103 V 0.753876 2.063303 104 V 0.768624 2.238919 105 V 0.775044 2.317538 106 V 0.814596 2.915530 107 V 0.845280 2.603889 108 V 0.865699 2.501394 109 V 0.878059 2.507208 110 V 0.878151 2.572625 111 V 0.907405 2.605269 112 V 0.917803 2.698718 113 V 0.932302 2.626734 114 V 0.934316 2.623881 115 V 0.944964 2.643685 116 V 0.952493 2.635384 117 V 0.960025 2.546339 118 V 0.968585 2.734164 119 V 0.985552 2.817629 120 V 1.003939 2.571215 121 V 1.027700 3.123660 122 V 1.044886 2.850458 123 V 1.069391 2.852812 124 V 1.088616 3.165709 125 V 1.136876 2.812921 126 V 1.196004 3.194117 127 V 1.227273 3.120866 128 V 1.340502 4.576149 129 V 1.474308 2.664577 130 V 1.534748 2.825483 131 V 1.558615 2.811949 132 V 1.811914 7.664506 133 V 1.823320 8.534887 134 V 1.863794 4.310711 135 V 1.919178 7.429320 136 V 1.930174 5.991165 137 V 1.953844 3.557119 138 V 1.954280 6.602960 139 V 2.017980 8.107424 140 V 2.131636 3.853397 141 V 2.185354 3.744524 142 V 2.244624 3.673062 143 V 2.263495 3.689559 144 V 2.310164 3.631908 145 V 2.311947 3.694016 146 V 2.314701 3.714021 147 V 2.315140 3.653045 148 V 2.343905 3.907208 149 V 2.379763 3.992464 150 V 2.432458 4.073884 151 V 2.548956 4.244100 152 V 3.395804 10.735967 153 V 3.411713 10.806113 154 V 4.113428 10.289585 155 V 4.327198 10.399672 156 V 4.339065 14.842360 157 V 4.356733 14.726638 158 V 32.500652 71.440005 Orbital energies and kinetic energies (beta): 1 2 1 O -299.908616 378.722339 2 O -101.470722 136.907085 3 O -101.470722 136.907122 4 O -77.138239 106.044017 5 O -77.138238 106.044030 6 O -35.845337 71.183875 7 O -31.277455 70.059444 8 O -31.276562 70.063253 9 O -31.275178 70.056726 10 O -10.254335 15.882323 11 O -10.254134 15.886980 12 O -9.387933 21.545396 13 O -9.387921 21.545794 14 O -7.147328 20.541951 15 O -7.147321 20.542651 16 O -7.144183 20.546167 17 O -7.144157 20.550679 18 O -7.143996 20.548364 19 O -7.143976 20.551725 20 O -6.612526 15.674627 21 O -6.612511 15.676027 22 O -4.774491 14.700736 23 O -4.774481 14.702708 24 O -4.774420 14.704416 25 O -4.774404 14.707130 26 O -4.770449 14.706495 27 O -4.770437 14.709029 28 O -4.033500 15.275385 29 O -2.619989 13.416237 30 O -2.618049 13.420733 31 O -2.614122 13.403821 32 O -0.839511 1.377956 33 O -0.741367 3.078678 34 O -0.736039 3.132537 35 O -0.732625 1.597323 36 O -0.670827 1.672627 37 O -0.620479 1.463995 38 O -0.508500 0.981813 39 O -0.508150 1.053717 40 O -0.464422 1.115807 41 O -0.432289 1.166038 42 O -0.411757 1.283750 43 O -0.396680 1.459624 44 O -0.392583 1.339650 45 O -0.385525 1.607707 46 O -0.338094 5.934111 47 O -0.329164 2.016871 48 O -0.322784 6.717902 49 O -0.321676 3.992069 50 O -0.309654 6.992226 51 O -0.283789 2.738632 52 O -0.272828 2.702972 53 O -0.270152 2.429906 54 O -0.244767 4.073692 55 O -0.241169 4.291873 56 V -0.095408 7.062536 57 V -0.085980 6.932967 58 V -0.030542 1.546771 59 V -0.014506 1.510168 60 V 0.016437 1.737653 61 V 0.022252 1.558899 62 V 0.033497 1.440881 63 V 0.054593 1.162298 64 V 0.067933 0.765495 65 V 0.069645 1.607498 66 V 0.092174 1.242123 67 V 0.094432 1.282727 68 V 0.103385 0.879615 69 V 0.119442 0.977112 70 V 0.127922 1.227732 71 V 0.138302 1.070217 72 V 0.174883 1.535407 73 V 0.201227 1.276410 74 V 0.208795 1.640884 75 V 0.226959 1.747884 76 V 0.270953 2.166217 77 V 0.281478 1.746275 78 V 0.309887 2.289974 79 V 0.316751 2.038863 80 V 0.339135 2.412854 81 V 0.347361 2.493728 82 V 0.365923 2.270243 83 V 0.437584 1.904368 84 V 0.444583 2.232251 85 V 0.447035 1.719699 86 V 0.489057 2.062507 87 V 0.508136 2.369603 88 V 0.537238 2.817850 89 V 0.550260 2.541304 90 V 0.550399 2.021582 91 V 0.562869 2.073730 92 V 0.589226 2.715207 93 V 0.589413 2.060638 94 V 0.609140 2.386604 95 V 0.636744 2.807461 96 V 0.673528 2.068057 97 V 0.677338 1.915063 98 V 0.691146 2.569962 99 V 0.694355 2.574454 100 V 0.718259 2.210556 101 V 0.742669 2.355713 102 V 0.750586 2.745091 103 V 0.756056 2.064561 104 V 0.770871 2.293943 105 V 0.777398 2.321644 106 V 0.823668 2.948081 107 V 0.845797 2.605180 108 V 0.866348 2.498177 109 V 0.879385 2.584590 110 V 0.880822 2.507610 111 V 0.908071 2.601809 112 V 0.920362 2.698462 113 V 0.935584 2.623700 114 V 0.938279 2.623151 115 V 0.949528 2.642744 116 V 0.957536 2.638042 117 V 0.962911 2.559876 118 V 0.972564 2.736785 119 V 0.990248 2.749290 120 V 1.007205 2.573341 121 V 1.035789 3.148102 122 V 1.047554 2.852967 123 V 1.074308 2.922238 124 V 1.092356 3.158262 125 V 1.138428 2.818765 126 V 1.200086 3.224758 127 V 1.232310 3.057095 128 V 1.354832 4.733018 129 V 1.474683 2.663450 130 V 1.535122 2.829068 131 V 1.558845 2.811070 132 V 1.827446 6.808522 133 V 1.843629 8.633384 134 V 1.869486 5.176441 135 V 1.931145 3.983311 136 V 1.955474 3.685357 137 V 1.971302 7.775670 138 V 2.007462 8.918118 139 V 2.087060 8.225090 140 V 2.134499 4.199582 141 V 2.186690 3.756042 142 V 2.245750 3.672969 143 V 2.263633 3.689414 144 V 2.314529 3.645602 145 V 2.336534 3.641521 146 V 2.337329 3.644848 147 V 2.343920 3.817102 148 V 2.383816 3.924311 149 V 2.414750 3.961954 150 V 2.470355 4.102661 151 V 2.549097 4.243861 152 V 3.397795 10.730567 153 V 3.413920 10.799514 154 V 4.113489 10.289514 155 V 4.327249 10.389665 156 V 4.340987 14.841078 157 V 4.358586 14.735389 158 V 32.546753 71.429593 Total kinetic energy from orbitals= 3.184180892855D+03 Exact polarizability: 104.446 1.016 114.393 0.000 0.000 108.891 Approx polarizability: 147.770 0.112 176.345 0.000 0.000 148.487 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ni(61) 0.26186 -52.38951 -18.69388 -17.47526 2 Cl(35) 0.02645 5.79954 2.06942 1.93452 3 Cl(35) 0.02645 5.79954 2.06942 1.93452 4 P(31) 0.20143 182.40178 65.08549 60.84268 5 H(1) 0.00123 2.74255 0.97861 0.91482 6 P(31) 0.20143 182.40178 65.08549 60.84268 7 H(1) 0.00140 3.12774 1.11606 1.04330 8 C(13) -0.00047 -0.26360 -0.09406 -0.08793 9 H(1) 0.00072 1.60979 0.57441 0.53697 10 H(1) -0.00002 -0.05447 -0.01944 -0.01817 11 C(13) -0.00047 -0.26360 -0.09406 -0.08793 12 H(1) 0.00072 1.60979 0.57441 0.53697 13 H(1) -0.00002 -0.05447 -0.01944 -0.01817 14 H(1) 0.00123 2.74255 0.97861 0.91482 15 H(1) 0.00140 3.12774 1.11606 1.04330 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.040243 -0.207056 0.247299 2 Atom -0.047719 -0.193740 0.241459 3 Atom -0.047719 -0.193740 0.241459 4 Atom -0.038778 -0.095820 0.134597 5 Atom 0.002094 -0.003319 0.001225 6 Atom -0.038778 -0.095820 0.134597 7 Atom 0.005352 -0.004663 -0.000689 8 Atom -0.006103 -0.006299 0.012402 9 Atom -0.002108 -0.003756 0.005864 10 Atom -0.004679 -0.002996 0.007675 11 Atom -0.006103 -0.006299 0.012402 12 Atom -0.002108 -0.003756 0.005864 13 Atom -0.004679 -0.002996 0.007675 14 Atom 0.002094 -0.003319 0.001225 15 Atom 0.005352 -0.004663 -0.000689 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.039898 0.000000 0.000000 2 Atom -0.006653 0.009094 0.275175 3 Atom -0.006653 -0.009094 -0.275175 4 Atom 0.003369 0.106174 0.010843 5 Atom -0.005984 0.010470 -0.004452 6 Atom 0.003369 -0.106174 -0.010843 7 Atom 0.006659 -0.009425 -0.002844 8 Atom 0.001207 -0.005189 -0.002207 9 Atom -0.000051 -0.002402 -0.000308 10 Atom 0.000633 -0.001638 -0.005941 11 Atom 0.001207 0.005189 0.002207 12 Atom -0.000051 0.002402 0.000308 13 Atom 0.000633 0.001638 0.005941 14 Atom -0.005984 -0.010470 0.004452 15 Atom 0.006659 0.009425 0.002844 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2161 10.322 3.683 3.443 -0.2212 0.9752 0.0000 1 Ni(61) Bbb -0.0312 1.490 0.532 0.497 0.9752 0.2212 0.0000 Bcc 0.2473 -11.811 -4.215 -3.940 0.0000 0.0000 1.0000 Baa -0.3273 -17.131 -6.113 -5.714 0.0356 0.8994 -0.4357 2 Cl(35) Bbb -0.0474 -2.482 -0.886 -0.828 0.9993 -0.0375 0.0042 Bcc 0.3747 19.613 6.998 6.542 0.0125 0.4355 0.9001 Baa -0.3273 -17.131 -6.113 -5.714 0.0356 0.8994 0.4357 3 Cl(35) Bbb -0.0474 -2.482 -0.886 -0.828 0.9993 -0.0375 -0.0042 Bcc 0.3747 19.613 6.998 6.542 -0.0125 -0.4355 0.9001 Baa -0.0966 -20.886 -7.453 -6.967 0.1733 0.9769 -0.1254 4 P(31) Bbb -0.0888 -19.200 -6.851 -6.404 0.8869 -0.2101 -0.4113 Bcc 0.1854 40.086 14.304 13.371 0.4281 0.0399 0.9028 Baa -0.0091 -4.850 -1.731 -1.618 0.7316 0.2784 -0.6224 5 H(1) Bbb -0.0060 -3.214 -1.147 -1.072 0.0563 0.8850 0.4621 Bcc 0.0151 8.065 2.878 2.690 0.6795 -0.3731 0.6318 Baa -0.0966 -20.886 -7.453 -6.967 0.1733 0.9769 0.1254 6 P(31) Bbb -0.0888 -19.200 -6.851 -6.404 0.8869 -0.2101 0.4113 Bcc 0.1854 40.086 14.304 13.371 -0.4281 -0.0399 0.9028 Baa -0.0089 -4.770 -1.702 -1.591 -0.6100 0.6310 -0.4793 7 H(1) Bbb -0.0059 -3.127 -1.116 -1.043 0.1724 0.6961 0.6969 Bcc 0.0148 7.897 2.818 2.634 0.7734 0.3425 -0.5334 Baa -0.0078 -1.043 -0.372 -0.348 0.8735 -0.4543 0.1750 8 C(13) Bbb -0.0063 -0.843 -0.301 -0.281 0.4152 0.8828 0.2196 Bcc 0.0141 1.885 0.673 0.629 -0.2543 -0.1192 0.9598 Baa -0.0038 -2.018 -0.720 -0.673 0.1182 0.9911 0.0611 9 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 0.9563 -0.1302 0.2617 Bcc 0.0065 3.489 1.245 1.164 -0.2673 -0.0275 0.9632 Baa -0.0057 -3.018 -1.077 -1.007 0.1127 0.9024 0.4160 10 H(1) Bbb -0.0049 -2.599 -0.927 -0.867 0.9870 -0.1500 0.0579 Bcc 0.0105 5.617 2.004 1.873 -0.1146 -0.4041 0.9075 Baa -0.0078 -1.043 -0.372 -0.348 0.8735 -0.4543 -0.1750 11 C(13) Bbb -0.0063 -0.843 -0.301 -0.281 0.4152 0.8828 -0.2196 Bcc 0.0141 1.885 0.673 0.629 0.2543 0.1192 0.9598 Baa -0.0038 -2.018 -0.720 -0.673 0.1182 0.9911 -0.0611 12 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 0.9563 -0.1302 -0.2617 Bcc 0.0065 3.489 1.245 1.164 0.2673 0.0275 0.9632 Baa -0.0057 -3.018 -1.077 -1.007 0.1127 0.9024 -0.4160 13 H(1) Bbb -0.0049 -2.599 -0.927 -0.867 0.9870 -0.1500 -0.0579 Bcc 0.0105 5.617 2.004 1.873 0.1146 0.4041 0.9075 Baa -0.0091 -4.850 -1.731 -1.618 0.7316 0.2784 0.6224 14 H(1) Bbb -0.0060 -3.214 -1.147 -1.072 0.0563 0.8850 -0.4621 Bcc 0.0151 8.065 2.878 2.690 0.6795 -0.3731 -0.6318 Baa -0.0089 -4.770 -1.702 -1.591 -0.6100 0.6310 0.4793 15 H(1) Bbb -0.0059 -3.127 -1.116 -1.043 -0.1724 -0.6961 0.6969 Bcc 0.0148 7.897 2.818 2.634 0.7734 0.3425 0.5334 --------------------------------------------------------------------------------- ******************************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: tet_NiCl2DHpe_opt_3-21G Storage needed: 75740 in NPA, 100591 in NBO ( 268434181 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Ni 1 S Cor( 1S) 2.00000 2 Ni 1 S Cor( 2S) 2.00000 3 Ni 1 S Cor( 3S) 1.99843 4 Ni 1 S Val( 4S) 0.46231 5 Ni 1 S Ryd( 5S) 0.00159 6 Ni 1 S Ryd( 6S) 0.00085 7 Ni 1 S Ryd( 7S) 0.00000 8 Ni 1 px Cor( 2p) 2.00000 9 Ni 1 px Cor( 3p) 1.99958 10 Ni 1 px Val( 4p) 0.23826 11 Ni 1 px Ryd( 5p) 0.00257 12 Ni 1 py Cor( 2p) 2.00000 13 Ni 1 py Cor( 3p) 1.99986 14 Ni 1 py Val( 4p) 0.26509 15 Ni 1 py Ryd( 5p) 0.00365 16 Ni 1 pz Cor( 2p) 2.00000 17 Ni 1 pz Cor( 3p) 1.99940 18 Ni 1 pz Val( 4p) 0.24502 19 Ni 1 pz Ryd( 5p) 0.00376 20 Ni 1 dxy Val( 3d) 1.97830 21 Ni 1 dxy Ryd( 4d) 0.00024 22 Ni 1 dxz Val( 3d) 1.14796 23 Ni 1 dxz Ryd( 4d) 0.00079 24 Ni 1 dyz Val( 3d) 1.94094 25 Ni 1 dyz Ryd( 4d) 0.00027 26 Ni 1 dx2y2 Val( 3d) 1.37058 27 Ni 1 dx2y2 Ryd( 4d) 0.00087 28 Ni 1 dz2 Val( 3d) 1.75431 29 Ni 1 dz2 Ryd( 4d) 0.00040 30 Ni 1 f(0) Ryd( 4f) 0.00008 31 Ni 1 f(C1) Ryd( 4f) 0.00006 32 Ni 1 f(S1) Ryd( 4f) 0.00008 33 Ni 1 f(C2) Ryd( 4f) 0.00020 34 Ni 1 f(S2) Ryd( 4f) 0.00003 35 Ni 1 f(C3) Ryd( 4f) 0.00009 36 Ni 1 f(S3) Ryd( 4f) 0.00014 37 Cl 2 S Cor( 1S) 2.00000 38 Cl 2 S Cor( 2S) 1.99987 39 Cl 2 S Val( 3S) 1.90022 40 Cl 2 S Ryd( 4S) 0.00140 41 Cl 2 S Ryd( 5S) 0.00001 42 Cl 2 px Cor( 2p) 1.99999 43 Cl 2 px Val( 3p) 1.94099 44 Cl 2 px Ryd( 4p) 0.00053 45 Cl 2 py Cor( 2p) 1.99994 46 Cl 2 py Val( 3p) 1.80066 47 Cl 2 py Ryd( 4p) 0.00038 48 Cl 2 pz Cor( 2p) 1.99996 49 Cl 2 pz Val( 3p) 1.89438 50 Cl 2 pz Ryd( 4p) 0.00049 51 Cl 2 dxy Ryd( 3d) 0.00091 52 Cl 2 dxz Ryd( 3d) 0.00021 53 Cl 2 dyz Ryd( 3d) 0.00182 54 Cl 2 dx2y2 Ryd( 3d) 0.00202 55 Cl 2 dz2 Ryd( 3d) 0.00076 56 Cl 3 S Cor( 1S) 2.00000 57 Cl 3 S Cor( 2S) 1.99987 58 Cl 3 S Val( 3S) 1.90022 59 Cl 3 S Ryd( 4S) 0.00140 60 Cl 3 S Ryd( 5S) 0.00001 61 Cl 3 px Cor( 2p) 1.99999 62 Cl 3 px Val( 3p) 1.94099 63 Cl 3 px Ryd( 4p) 0.00053 64 Cl 3 py Cor( 2p) 1.99994 65 Cl 3 py Val( 3p) 1.80066 66 Cl 3 py Ryd( 4p) 0.00038 67 Cl 3 pz Cor( 2p) 1.99996 68 Cl 3 pz Val( 3p) 1.89438 69 Cl 3 pz Ryd( 4p) 0.00049 70 Cl 3 dxy Ryd( 3d) 0.00091 71 Cl 3 dxz Ryd( 3d) 0.00021 72 Cl 3 dyz Ryd( 3d) 0.00182 73 Cl 3 dx2y2 Ryd( 3d) 0.00202 74 Cl 3 dz2 Ryd( 3d) 0.00076 75 P 4 S Cor( 1S) 2.00000 76 P 4 S Cor( 2S) 1.99861 77 P 4 S Val( 3S) 1.39650 78 P 4 S Ryd( 4S) 0.00438 79 P 4 S Ryd( 5S) 0.00002 80 P 4 px Cor( 2p) 1.99980 81 P 4 px Val( 3p) 1.06093 82 P 4 px Ryd( 4p) 0.00817 83 P 4 py Cor( 2p) 1.99985 84 P 4 py Val( 3p) 0.97533 85 P 4 py Ryd( 4p) 0.00998 86 P 4 pz Cor( 2p) 1.99978 87 P 4 pz Val( 3p) 1.10639 88 P 4 pz Ryd( 4p) 0.00684 89 P 4 dxy Ryd( 3d) 0.01291 90 P 4 dxz Ryd( 3d) 0.00528 91 P 4 dyz Ryd( 3d) 0.00329 92 P 4 dx2y2 Ryd( 3d) 0.00247 93 P 4 dz2 Ryd( 3d) 0.00788 94 H 5 S Val( 1S) 0.97144 95 H 5 S Ryd( 2S) 0.00193 96 P 6 S Cor( 1S) 2.00000 97 P 6 S Cor( 2S) 1.99861 98 P 6 S Val( 3S) 1.39650 99 P 6 S Ryd( 4S) 0.00438 100 P 6 S Ryd( 5S) 0.00002 101 P 6 px Cor( 2p) 1.99980 102 P 6 px Val( 3p) 1.06093 103 P 6 px Ryd( 4p) 0.00817 104 P 6 py Cor( 2p) 1.99985 105 P 6 py Val( 3p) 0.97533 106 P 6 py Ryd( 4p) 0.00998 107 P 6 pz Cor( 2p) 1.99978 108 P 6 pz Val( 3p) 1.10639 109 P 6 pz Ryd( 4p) 0.00684 110 P 6 dxy Ryd( 3d) 0.01291 111 P 6 dxz Ryd( 3d) 0.00528 112 P 6 dyz Ryd( 3d) 0.00329 113 P 6 dx2y2 Ryd( 3d) 0.00247 114 P 6 dz2 Ryd( 3d) 0.00788 115 H 7 S Val( 1S) 0.96110 116 H 7 S Ryd( 2S) 0.00157 117 C 8 S Cor( 1S) 1.99936 118 C 8 S Val( 2S) 1.12962 119 C 8 S Ryd( 3S) 0.00253 120 C 8 S Ryd( 4S) 0.00002 121 C 8 px Val( 2p) 1.13583 122 C 8 px Ryd( 3p) 0.00214 123 C 8 py Val( 2p) 1.23846 124 C 8 py Ryd( 3p) 0.00190 125 C 8 pz Val( 2p) 1.23894 126 C 8 pz Ryd( 3p) 0.00321 127 C 8 dxy Ryd( 3d) 0.00047 128 C 8 dxz Ryd( 3d) 0.00118 129 C 8 dyz Ryd( 3d) 0.00024 130 C 8 dx2y2 Ryd( 3d) 0.00095 131 C 8 dz2 Ryd( 3d) 0.00095 132 H 9 S Val( 1S) 0.72523 133 H 9 S Ryd( 2S) 0.00172 134 H 10 S Val( 1S) 0.72859 135 H 10 S Ryd( 2S) 0.00180 136 C 11 S Cor( 1S) 1.99936 137 C 11 S Val( 2S) 1.12962 138 C 11 S Ryd( 3S) 0.00253 139 C 11 S Ryd( 4S) 0.00002 140 C 11 px Val( 2p) 1.13583 141 C 11 px Ryd( 3p) 0.00214 142 C 11 py Val( 2p) 1.23846 143 C 11 py Ryd( 3p) 0.00190 144 C 11 pz Val( 2p) 1.23894 145 C 11 pz Ryd( 3p) 0.00321 146 C 11 dxy Ryd( 3d) 0.00047 147 C 11 dxz Ryd( 3d) 0.00118 148 C 11 dyz Ryd( 3d) 0.00024 149 C 11 dx2y2 Ryd( 3d) 0.00095 150 C 11 dz2 Ryd( 3d) 0.00095 151 H 12 S Val( 1S) 0.72523 152 H 12 S Ryd( 2S) 0.00172 153 H 13 S Val( 1S) 0.72859 154 H 13 S Ryd( 2S) 0.00180 155 H 14 S Val( 1S) 0.97144 156 H 14 S Ryd( 2S) 0.00193 157 H 15 S Val( 1S) 0.96110 158 H 15 S Ryd( 2S) 0.00157 WARNING: 1 low occupancy (<1.9990e) core orbital found on Ni 1 1 low occupancy (<1.9990e) core orbital found on P 4 1 low occupancy (<1.9990e) core orbital found on P 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 0.58427 17.99726 9.40278 0.01569 27.41573 Cl 2 -0.54454 9.99976 7.53625 0.00853 17.54454 Cl 3 -0.54454 9.99976 7.53625 0.00853 17.54454 P 4 0.40158 9.99803 4.53915 0.06123 14.59842 H 5 0.02663 0.00000 0.97144 0.00193 0.97337 P 6 0.40158 9.99803 4.53915 0.06123 14.59842 H 7 0.03733 0.00000 0.96110 0.00157 0.96267 C 8 -0.75580 1.99936 4.74285 0.01359 6.75580 H 9 0.27304 0.00000 0.72523 0.00172 0.72696 H 10 0.26962 0.00000 0.72859 0.00180 0.73038 C 11 -0.75580 1.99936 4.74285 0.01359 6.75580 H 12 0.27304 0.00000 0.72523 0.00172 0.72696 H 13 0.26962 0.00000 0.72859 0.00180 0.73038 H 14 0.02663 0.00000 0.97144 0.00193 0.97337 H 15 0.03733 0.00000 0.96110 0.00157 0.96267 ======================================================================= * Total * 0.00000 61.99157 49.81201 0.19641 112.00000 Natural Population -------------------------------------------------------- Core 61.99157 ( 99.9864% of 62) Valence 49.81201 ( 99.6240% of 50) Natural Minimal Basis 111.80359 ( 99.8246% of 112) Natural Rydberg Basis 0.19641 ( 0.1754% of 112) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ni 1 [core]4S( 0.46)3d( 8.19)4p( 0.75)5p( 0.01) Cl 2 [core]3S( 1.90)3p( 5.64)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.64)3d( 0.01) P 4 [core]3S( 1.40)3p( 3.14)3d( 0.03)4p( 0.02) H 5 1S( 0.97) P 6 [core]3S( 1.40)3p( 3.14)3d( 0.03)4p( 0.02) H 7 1S( 0.96) C 8 [core]2S( 1.13)2p( 3.61)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.73) C 11 [core]2S( 1.13)2p( 3.61)3p( 0.01) H 12 1S( 0.73) H 13 1S( 0.73) H 14 1S( 0.97) H 15 1S( 0.96) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ni 1 S Cor( 1S) 1.00000 -271.40668 2 Ni 1 S Cor( 2S) 1.00000 -62.85250 3 Ni 1 S Cor( 3S) 0.99927 -5.59717 4 Ni 1 S Val( 4S) 0.23897 -0.00010 5 Ni 1 S Ryd( 6S) 0.00085 0.74474 6 Ni 1 S Ryd( 5S) 0.00049 0.64890 7 Ni 1 S Ryd( 7S) 0.00000 32.45279 8 Ni 1 px Cor( 2p) 1.00000 -31.19556 9 Ni 1 px Cor( 3p) 0.99988 -2.82139 10 Ni 1 px Val( 4p) 0.12996 0.09194 11 Ni 1 px Ryd( 5p) 0.00095 0.23001 12 Ni 1 py Cor( 2p) 1.00000 -31.19355 13 Ni 1 py Cor( 3p) 0.99991 -2.81612 14 Ni 1 py Val( 4p) 0.13044 0.14170 15 Ni 1 py Ryd( 5p) 0.00177 0.26470 16 Ni 1 pz Cor( 2p) 1.00000 -31.19727 17 Ni 1 pz Cor( 3p) 0.99979 -2.82451 18 Ni 1 pz Val( 4p) 0.13304 0.10887 19 Ni 1 pz Ryd( 5p) 0.00159 0.27958 20 Ni 1 dxy Val( 3d) 0.99107 -0.34028 21 Ni 1 dxy Ryd( 4d) 0.00014 1.80253 22 Ni 1 dxz Val( 3d) 0.98824 -0.37900 23 Ni 1 dxz Ryd( 4d) 0.00030 1.86745 24 Ni 1 dyz Val( 3d) 0.97589 -0.33902 25 Ni 1 dyz Ryd( 4d) 0.00012 1.86360 26 Ni 1 dx2y2 Val( 3d) 0.97854 -0.36151 27 Ni 1 dx2y2 Ryd( 4d) 0.00030 1.88375 28 Ni 1 dz2 Val( 3d) 0.98466 -0.35294 29 Ni 1 dz2 Ryd( 4d) 0.00017 1.83104 30 Ni 1 f(0) Ryd( 4f) 0.00004 2.30126 31 Ni 1 f(C1) Ryd( 4f) 0.00002 2.31311 32 Ni 1 f(S1) Ryd( 4f) 0.00004 2.30454 33 Ni 1 f(C2) Ryd( 4f) 0.00008 2.36129 34 Ni 1 f(S2) Ryd( 4f) 0.00001 2.30302 35 Ni 1 f(C3) Ryd( 4f) 0.00004 2.30768 36 Ni 1 f(S3) Ryd( 4f) 0.00006 2.32767 37 Cl 2 S Cor( 1S) 1.00000 -100.33194 38 Cl 2 S Cor( 2S) 0.99995 -10.16906 39 Cl 2 S Val( 3S) 0.95040 -1.02651 40 Cl 2 S Ryd( 4S) 0.00060 0.76686 41 Cl 2 S Ryd( 5S) 0.00001 4.32356 42 Cl 2 px Cor( 2p) 1.00000 -7.14029 43 Cl 2 px Val( 3p) 0.98132 -0.26651 44 Cl 2 px Ryd( 4p) 0.00027 0.57862 45 Cl 2 py Cor( 2p) 0.99998 -7.14229 46 Cl 2 py Val( 3p) 0.90557 -0.27858 47 Cl 2 py Ryd( 4p) 0.00020 0.59193 48 Cl 2 pz Cor( 2p) 0.99999 -7.14132 49 Cl 2 pz Val( 3p) 0.97161 -0.26921 50 Cl 2 pz Ryd( 4p) 0.00024 0.62065 51 Cl 2 dxy Ryd( 3d) 0.00045 0.94104 52 Cl 2 dxz Ryd( 3d) 0.00010 0.93815 53 Cl 2 dyz Ryd( 3d) 0.00089 0.97645 54 Cl 2 dx2y2 Ryd( 3d) 0.00096 0.99012 55 Cl 2 dz2 Ryd( 3d) 0.00037 0.94501 56 Cl 3 S Cor( 1S) 1.00000 -100.33194 57 Cl 3 S Cor( 2S) 0.99995 -10.16906 58 Cl 3 S Val( 3S) 0.95040 -1.02651 59 Cl 3 S Ryd( 4S) 0.00060 0.76686 60 Cl 3 S Ryd( 5S) 0.00001 4.32356 61 Cl 3 px Cor( 2p) 1.00000 -7.14029 62 Cl 3 px Val( 3p) 0.98132 -0.26651 63 Cl 3 px Ryd( 4p) 0.00027 0.57862 64 Cl 3 py Cor( 2p) 0.99998 -7.14229 65 Cl 3 py Val( 3p) 0.90557 -0.27858 66 Cl 3 py Ryd( 4p) 0.00020 0.59193 67 Cl 3 pz Cor( 2p) 0.99999 -7.14132 68 Cl 3 pz Val( 3p) 0.97161 -0.26921 69 Cl 3 pz Ryd( 4p) 0.00024 0.62065 70 Cl 3 dxy Ryd( 3d) 0.00045 0.94104 71 Cl 3 dxz Ryd( 3d) 0.00010 0.93815 72 Cl 3 dyz Ryd( 3d) 0.00089 0.97645 73 Cl 3 dx2y2 Ryd( 3d) 0.00096 0.99012 74 Cl 3 dz2 Ryd( 3d) 0.00037 0.94501 75 P 4 S Cor( 1S) 1.00000 -76.36823 76 P 4 S Cor( 2S) 0.99942 -7.19550 77 P 4 S Val( 3S) 0.70736 -0.53573 78 P 4 S Ryd( 4S) 0.00190 0.59211 79 P 4 S Ryd( 5S) 0.00002 3.36334 80 P 4 px Cor( 2p) 0.99991 -4.76687 81 P 4 px Val( 3p) 0.53444 -0.16169 82 P 4 px Ryd( 4p) 0.00396 0.30555 83 P 4 py Cor( 2p) 0.99993 -4.76806 84 P 4 py Val( 3p) 0.48758 -0.15038 85 P 4 py Ryd( 4p) 0.00448 0.35900 86 P 4 pz Cor( 2p) 0.99992 -4.76560 87 P 4 pz Val( 3p) 0.57432 -0.17754 88 P 4 pz Ryd( 4p) 0.00354 0.32765 89 P 4 dxy Ryd( 3d) 0.00634 0.85239 90 P 4 dxz Ryd( 3d) 0.00276 0.89959 91 P 4 dyz Ryd( 3d) 0.00158 0.76592 92 P 4 dx2y2 Ryd( 3d) 0.00123 0.75694 93 P 4 dz2 Ryd( 3d) 0.00385 0.84731 94 H 5 S Val( 1S) 0.48670 -0.14629 95 H 5 S Ryd( 2S) 0.00094 0.76458 96 P 6 S Cor( 1S) 1.00000 -76.36823 97 P 6 S Cor( 2S) 0.99942 -7.19550 98 P 6 S Val( 3S) 0.70736 -0.53573 99 P 6 S Ryd( 4S) 0.00190 0.59211 100 P 6 S Ryd( 5S) 0.00002 3.36334 101 P 6 px Cor( 2p) 0.99991 -4.76687 102 P 6 px Val( 3p) 0.53444 -0.16169 103 P 6 px Ryd( 4p) 0.00396 0.30555 104 P 6 py Cor( 2p) 0.99993 -4.76806 105 P 6 py Val( 3p) 0.48758 -0.15038 106 P 6 py Ryd( 4p) 0.00448 0.35900 107 P 6 pz Cor( 2p) 0.99992 -4.76560 108 P 6 pz Val( 3p) 0.57432 -0.17754 109 P 6 pz Ryd( 4p) 0.00354 0.32765 110 P 6 dxy Ryd( 3d) 0.00634 0.85239 111 P 6 dxz Ryd( 3d) 0.00276 0.89959 112 P 6 dyz Ryd( 3d) 0.00158 0.76592 113 P 6 dx2y2 Ryd( 3d) 0.00123 0.75694 114 P 6 dz2 Ryd( 3d) 0.00385 0.84731 115 H 7 S Val( 1S) 0.48173 -0.14250 116 H 7 S Ryd( 2S) 0.00075 0.76084 117 C 8 S Cor( 1S) 0.99968 -10.13039 118 C 8 S Val( 2S) 0.56470 -0.36847 119 C 8 S Ryd( 3S) 0.00125 1.20931 120 C 8 S Ryd( 4S) 0.00001 4.15427 121 C 8 px Val( 2p) 0.56766 -0.17275 122 C 8 px Ryd( 3p) 0.00105 0.61903 123 C 8 py Val( 2p) 0.61933 -0.16098 124 C 8 py Ryd( 3p) 0.00094 0.60212 125 C 8 pz Val( 2p) 0.61886 -0.19677 126 C 8 pz Ryd( 3p) 0.00159 0.66118 127 C 8 dxy Ryd( 3d) 0.00023 1.99313 128 C 8 dxz Ryd( 3d) 0.00059 2.02139 129 C 8 dyz Ryd( 3d) 0.00012 1.77166 130 C 8 dx2y2 Ryd( 3d) 0.00048 2.02203 131 C 8 dz2 Ryd( 3d) 0.00049 2.01690 132 H 9 S Val( 1S) 0.36306 0.05604 133 H 9 S Ryd( 2S) 0.00086 0.59314 134 H 10 S Val( 1S) 0.36428 0.04696 135 H 10 S Ryd( 2S) 0.00091 0.61589 136 C 11 S Cor( 1S) 0.99968 -10.13039 137 C 11 S Val( 2S) 0.56470 -0.36847 138 C 11 S Ryd( 3S) 0.00125 1.20931 139 C 11 S Ryd( 4S) 0.00001 4.15427 140 C 11 px Val( 2p) 0.56766 -0.17275 141 C 11 px Ryd( 3p) 0.00105 0.61903 142 C 11 py Val( 2p) 0.61933 -0.16098 143 C 11 py Ryd( 3p) 0.00094 0.60212 144 C 11 pz Val( 2p) 0.61886 -0.19677 145 C 11 pz Ryd( 3p) 0.00159 0.66118 146 C 11 dxy Ryd( 3d) 0.00023 1.99313 147 C 11 dxz Ryd( 3d) 0.00059 2.02139 148 C 11 dyz Ryd( 3d) 0.00012 1.77166 149 C 11 dx2y2 Ryd( 3d) 0.00048 2.02203 150 C 11 dz2 Ryd( 3d) 0.00049 2.01690 151 H 12 S Val( 1S) 0.36306 0.05604 152 H 12 S Ryd( 2S) 0.00086 0.59314 153 H 13 S Val( 1S) 0.36428 0.04696 154 H 13 S Ryd( 2S) 0.00091 0.61589 155 H 14 S Val( 1S) 0.48670 -0.14629 156 H 14 S Ryd( 2S) 0.00094 0.76458 157 H 15 S Val( 1S) 0.48173 -0.14250 158 H 15 S Ryd( 2S) 0.00075 0.76084 WARNING: Population inversion found on atom Ni 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 -0.55665 8.99885 5.55083 0.00697 14.55665 Cl 2 -0.31292 4.99992 3.80891 0.00409 8.81292 Cl 3 -0.31292 4.99992 3.80891 0.00409 8.81292 P 4 0.16746 4.99917 2.30370 0.02966 7.33254 H 5 0.01236 0.00000 0.48670 0.00094 0.48764 P 6 0.16746 4.99917 2.30370 0.02966 7.33254 H 7 0.01753 0.00000 0.48173 0.00075 0.48247 C 8 -0.37699 0.99968 2.37056 0.00675 3.37699 H 9 0.13608 0.00000 0.36306 0.00086 0.36392 H 10 0.13481 0.00000 0.36428 0.00091 0.36519 C 11 -0.37699 0.99968 2.37056 0.00675 3.37699 H 12 0.13608 0.00000 0.36306 0.00086 0.36392 H 13 0.13481 0.00000 0.36428 0.00091 0.36519 H 14 0.01236 0.00000 0.48670 0.00094 0.48764 H 15 0.01753 0.00000 0.48173 0.00075 0.48247 ======================================================================= * Total * -1.00000 30.99641 25.90868 0.09491 57.00000 Natural Population -------------------------------------------------------- Core 30.99641 ( 99.9884% of 31) Valence 25.90868 ( 99.6488% of 26) Natural Minimal Basis 56.90509 ( 99.8335% of 57) Natural Rydberg Basis 0.09491 ( 0.1665% of 57) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ni 1 [core]4S( 0.24)3d( 4.92)4p( 0.39) Cl 2 [core]3S( 0.95)3p( 2.86) Cl 3 [core]3S( 0.95)3p( 2.86) P 4 [core]3S( 0.71)3p( 1.60)3d( 0.02)4p( 0.01) H 5 1S( 0.49) P 6 [core]3S( 0.71)3p( 1.60)3d( 0.02)4p( 0.01) H 7 1S( 0.48) C 8 [core]2S( 0.56)2p( 1.81) H 9 1S( 0.36) H 10 1S( 0.36) C 11 [core]2S( 0.56)2p( 1.81) H 12 1S( 0.36) H 13 1S( 0.36) H 14 1S( 0.49) H 15 1S( 0.48) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 56.72084 0.27916 31 15 0 11 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 30.99641 ( 99.988% of 31) Valence Lewis 25.72444 ( 98.940% of 26) ================== ============================ Total Lewis 56.72084 ( 99.510% of 57) ----------------------------------------------------- Valence non-Lewis 0.22831 ( 0.401% of 57) Rydberg non-Lewis 0.05085 ( 0.089% of 57) ================== ============================ Total non-Lewis 0.27916 ( 0.490% of 57) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99002) BD ( 1)Ni 1 -Cl 2 ( 13.79%) 0.3713*Ni 1 s( 30.77%)p 2.20( 67.79%)d 0.05( 1.40%) f 0.00( 0.04%) 0.0000 0.0000 -0.0006 0.5544 -0.0176 0.0063 -0.0003 0.0000 0.0000 0.0070 0.0008 0.0000 0.0004 -0.7020 0.0407 0.0000 -0.0002 -0.4281 -0.0078 -0.0009 0.0002 0.0008 0.0002 -0.0713 -0.0114 0.0874 0.0240 0.0209 0.0118 0.0090 0.0001 0.0033 0.0102 -0.0002 0.0003 0.0150 ( 86.21%) 0.9285*Cl 2 s( 31.71%)p 2.15( 68.17%)d 0.00( 0.12%) 0.0000 -0.0001 -0.5632 0.0012 0.0006 0.0000 0.0004 -0.0001 0.0001 0.7861 -0.0106 0.0000 0.2521 0.0012 0.0000 0.0000 -0.0202 0.0260 0.0103 2. (0.99002) BD ( 1)Ni 1 -Cl 3 ( 13.79%) 0.3713*Ni 1 s( 30.77%)p 2.20( 67.79%)d 0.05( 1.40%) f 0.00( 0.04%) 0.0000 0.0000 0.0006 -0.5544 0.0176 -0.0063 0.0003 0.0000 0.0000 0.0070 0.0008 0.0000 0.0004 -0.7020 0.0407 0.0000 0.0002 0.4281 0.0078 0.0009 -0.0002 0.0008 0.0002 -0.0713 -0.0114 -0.0874 -0.0240 -0.0209 -0.0118 -0.0090 0.0001 0.0033 -0.0102 0.0002 0.0003 0.0150 ( 86.21%) 0.9285*Cl 3 s( 31.71%)p 2.15( 68.17%)d 0.00( 0.12%) 0.0000 0.0001 0.5632 -0.0012 -0.0006 0.0000 0.0004 -0.0001 0.0001 0.7861 -0.0106 0.0000 -0.2521 -0.0012 0.0000 0.0000 -0.0202 -0.0260 -0.0103 3. (0.98149) BD ( 1)Ni 1 - P 4 ( 12.52%) 0.3538*Ni 1 s( 18.87%)p 4.27( 80.52%)d 0.03( 0.59%) f 0.00( 0.01%) 0.0000 0.0000 0.0001 -0.4341 -0.0173 0.0047 -0.0001 0.0000 -0.0002 -0.7032 0.0178 0.0000 -0.0001 -0.0071 -0.0013 0.0000 0.0004 -0.5564 0.0270 0.0024 0.0009 0.0655 0.0271 0.0005 0.0009 0.0218 0.0163 -0.0041 0.0114 0.0021 -0.0071 -0.0002 -0.0048 -0.0006 -0.0045 -0.0005 ( 87.48%) 0.9353* P 4 s( 39.34%)p 1.54( 60.63%)d 0.00( 0.02%) 0.0000 0.0002 0.6267 0.0271 -0.0013 -0.0001 0.4424 -0.0487 0.0000 0.0259 -0.0036 0.0001 0.6371 -0.0411 -0.0002 0.0119 0.0005 0.0077 0.0064 4. (0.98149) BD ( 1)Ni 1 - P 6 ( 12.52%) 0.3538*Ni 1 s( 18.87%)p 4.27( 80.52%)d 0.03( 0.59%) f 0.00( 0.01%) 0.0000 0.0000 0.0001 -0.4341 -0.0173 0.0047 -0.0001 0.0000 0.0002 0.7032 -0.0178 0.0000 0.0001 0.0071 0.0013 0.0000 0.0004 -0.5564 0.0270 0.0024 0.0009 -0.0655 -0.0271 -0.0005 -0.0009 0.0218 0.0163 -0.0041 0.0114 0.0021 0.0071 0.0002 -0.0048 -0.0006 0.0045 0.0005 ( 87.48%) 0.9353* P 6 s( 39.34%)p 1.54( 60.63%)d 0.00( 0.02%) 0.0000 0.0002 0.6267 0.0271 -0.0013 0.0001 -0.4424 0.0487 0.0000 -0.0259 0.0036 0.0001 0.6371 -0.0411 -0.0002 -0.0119 -0.0005 0.0077 0.0064 5. (0.99502) BD ( 1) P 4 - H 5 ( 51.95%) 0.7208* P 4 s( 19.98%)p 3.96( 79.17%)d 0.04( 0.84%) 0.0000 0.0001 -0.4467 0.0160 -0.0011 0.0001 0.4329 0.0158 0.0001 -0.7573 -0.0436 0.0000 0.1685 -0.0154 0.0685 -0.0220 0.0324 0.0306 0.0353 ( 48.05%) 0.6932* H 5 s(100.00%) -1.0000 -0.0059 6. (0.99373) BD ( 1) P 4 - C 11 ( 39.80%) 0.6309* P 4 s( 19.74%)p 4.03( 79.55%)d 0.04( 0.71%) 0.0000 -0.0003 -0.4433 0.0297 0.0003 0.0000 -0.4591 -0.0177 0.0000 0.1595 0.0141 0.0001 0.7471 0.0233 0.0110 0.0565 -0.0216 -0.0141 -0.0563 ( 60.20%) 0.7759* C 11 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) -0.0001 -0.4761 -0.0242 0.0010 0.4606 0.0022 -0.1704 0.0101 -0.7280 0.0284 0.0039 0.0188 -0.0074 -0.0044 -0.0151 7. (0.99446) BD ( 1) P 4 - H 15 ( 52.32%) 0.7233* P 4 s( 20.96%)p 3.73( 78.21%)d 0.04( 0.83%) 0.0000 -0.0001 0.4573 -0.0231 0.0012 0.0000 -0.6288 -0.0193 0.0001 -0.6203 -0.0302 0.0000 0.0130 0.0225 0.0788 0.0090 0.0081 0.0091 -0.0429 ( 47.68%) 0.6905* H 15 s(100.00%) 1.0000 0.0046 8. (0.99446) BD ( 1) P 6 - H 7 ( 52.32%) 0.7233* P 6 s( 20.96%)p 3.73( 78.21%)d 0.04( 0.83%) 0.0000 -0.0001 0.4573 -0.0231 0.0012 0.0000 0.6288 0.0193 -0.0001 0.6203 0.0302 0.0000 0.0130 0.0225 0.0788 -0.0090 -0.0081 0.0091 -0.0429 ( 47.68%) 0.6905* H 7 s(100.00%) 1.0000 0.0046 9. (0.99373) BD ( 1) P 6 - C 8 ( 39.80%) 0.6309* P 6 s( 19.74%)p 4.03( 79.55%)d 0.04( 0.71%) 0.0000 0.0003 0.4433 -0.0297 -0.0003 0.0000 -0.4591 -0.0177 0.0000 0.1595 0.0141 -0.0001 -0.7471 -0.0233 -0.0110 0.0565 -0.0216 0.0141 0.0563 ( 60.20%) 0.7759* C 8 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) 0.0001 0.4761 0.0242 -0.0010 0.4606 0.0022 -0.1704 0.0101 0.7280 -0.0284 -0.0039 0.0188 -0.0074 0.0044 0.0151 10. (0.99502) BD ( 1) P 6 - H 14 ( 51.95%) 0.7208* P 6 s( 19.98%)p 3.96( 79.17%)d 0.04( 0.84%) 0.0000 -0.0001 0.4467 -0.0160 0.0011 0.0001 0.4329 0.0158 0.0001 -0.7573 -0.0436 0.0000 -0.1685 0.0154 -0.0685 -0.0220 0.0324 -0.0306 -0.0353 ( 48.05%) 0.6932* H 14 s(100.00%) 1.0000 0.0059 11. (0.99166) BD ( 1) C 8 - H 9 ( 63.84%) 0.7990* C 8 s( 25.78%)p 2.88( 74.16%)d 0.00( 0.06%) -0.0001 0.5077 -0.0072 -0.0003 0.4746 -0.0013 -0.2206 0.0122 -0.6838 -0.0054 -0.0067 -0.0184 0.0080 0.0057 0.0105 ( 36.16%) 0.6014* H 9 s(100.00%) 1.0000 0.0039 12. (0.99129) BD ( 1) C 8 - H 10 ( 63.60%) 0.7975* C 8 s( 23.95%)p 3.17( 75.98%)d 0.00( 0.07%) -0.0001 0.4894 -0.0027 -0.0002 -0.1556 0.0086 0.8572 0.0070 -0.0213 -0.0176 -0.0071 0.0002 0.0028 -0.0213 -0.0125 ( 36.40%) 0.6033* H 10 s(100.00%) 1.0000 0.0027 13. (0.99499) BD ( 1) C 8 - C 11 ( 50.00%) 0.7071* C 8 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0001 0.5242 -0.0211 0.0016 -0.7326 -0.0165 -0.4318 -0.0119 0.0201 -0.0205 0.0152 -0.0027 -0.0033 0.0081 -0.0092 ( 50.00%) 0.7071* C 11 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0001 0.5242 -0.0211 0.0016 0.7326 0.0165 0.4318 0.0119 0.0201 -0.0205 0.0152 0.0027 0.0033 0.0081 -0.0092 14. (0.99166) BD ( 1) C 11 - H 12 ( 63.84%) 0.7990* C 11 s( 25.78%)p 2.88( 74.16%)d 0.00( 0.06%) 0.0001 -0.5077 0.0072 0.0003 0.4746 -0.0013 -0.2206 0.0122 0.6838 0.0054 0.0067 -0.0184 0.0080 -0.0057 -0.0105 ( 36.16%) 0.6014* H 12 s(100.00%) -1.0000 -0.0039 15. (0.99129) BD ( 1) C 11 - H 13 ( 63.60%) 0.7975* C 11 s( 23.95%)p 3.17( 75.98%)d 0.00( 0.07%) 0.0001 -0.4894 0.0027 0.0002 -0.1556 0.0086 0.8572 0.0070 0.0213 0.0176 0.0071 0.0002 0.0028 0.0213 0.0125 ( 36.40%) 0.6033* H 13 s(100.00%) -1.0000 -0.0027 16. (1.00000) CR ( 1)Ni 1 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 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 17. (1.00000) CR ( 2)Ni 1 s(100.00%) 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 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 0.0000 0.0000 0.0000 18. (0.99929) CR ( 3)Ni 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0008 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 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.00000) CR ( 4)Ni 1 s( 0.00%)p 1.00(100.00%) 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 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 20. (0.99988) CR ( 5)Ni 1 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 -0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.00000) CR ( 6)Ni 1 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 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. (0.99991) CR ( 7)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 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. (1.00000) CR ( 8)Ni 1 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.99978) CR ( 9)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0006 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.00000) CR ( 1)Cl 2 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 26. (0.99995) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.00000) CR ( 3)Cl 2 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 28. (0.99998) CR ( 4)Cl 2 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (0.99999) CR ( 5)Cl 2 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 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.00000) CR ( 1)Cl 3 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 31. (0.99995) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.00000) CR ( 3)Cl 3 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 33. (0.99998) CR ( 4)Cl 3 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.99999) CR ( 5)Cl 3 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 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.00000) CR ( 1) P 4 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 36. (0.99942) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (0.99991) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 38. (0.99993) CR ( 4) P 4 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.99992) CR ( 5) P 4 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.00000) CR ( 1) P 6 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 41. (0.99942) CR ( 2) P 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.99991) CR ( 3) P 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 43. (0.99993) CR ( 4) P 6 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.99992) CR ( 5) P 6 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (0.99968) CR ( 1) C 8 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 46. (0.99968) CR ( 1) C 11 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 47. (0.99740) LP ( 1)Ni 1 s( 0.62%)p 1.25( 0.78%)d99.99( 98.60%) f 0.00( 0.00%) 0.0000 0.0000 -0.0002 0.0787 -0.0036 -0.0067 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0881 -0.0058 -0.0594 0.0006 0.0000 0.0000 0.0000 0.0000 -0.7926 0.0086 -0.5950 0.0064 -0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 48. (0.99490) LP ( 2)Ni 1 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0925 0.0112 0.0000 0.0000 0.0001 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9954 -0.0111 0.0200 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0001 0.0000 0.0000 -0.0005 0.0000 49. (0.99112) LP ( 3)Ni 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0081 0.0017 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0015 0.9981 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0547 0.0003 -0.0250 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0006 0.0000 0.0000 50. (0.98268) LP ( 4)Ni 1 s( 0.00%)p 1.00( 1.04%)d94.92( 98.96%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0013 0.0000 0.0004 -0.0997 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0005 0.9946 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0001 -0.0015 51. (0.97908) LP ( 5)Ni 1 s( 0.07%)p 3.49( 0.25%)d99.99( 99.68%) f 0.01( 0.00%) 0.0000 0.0000 0.0000 0.0258 0.0008 -0.0061 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0490 0.0072 -0.0128 0.0002 0.0000 0.0000 0.0000 0.0000 -0.5936 0.0030 0.8027 -0.0031 -0.0022 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 52. (0.99440) LP ( 1)Cl 2 s( 67.22%)p 0.49( 32.77%)d 0.00( 0.01%) 0.0000 -0.0002 0.8199 0.0000 0.0005 0.0000 0.0048 0.0001 0.0001 0.4943 -0.0053 0.0000 0.2887 -0.0005 -0.0001 0.0000 -0.0061 0.0071 0.0026 53. (0.98160) LP ( 2)Cl 2 s( 0.03%)p99.99( 99.95%)d 0.75( 0.02%) 0.0000 0.0000 0.0170 0.0002 -0.0001 0.0000 -0.9913 -0.0030 0.0000 0.0509 0.0003 0.0000 -0.1191 -0.0003 0.0130 0.0067 0.0012 0.0007 0.0014 54. (0.97846) LP ( 3)Cl 2 s( 1.02%)p96.80( 98.95%)d 0.02( 0.02%) 0.0000 -0.0001 0.1010 0.0037 -0.0008 0.0000 0.1306 0.0003 0.0000 0.3659 0.0017 0.0000 -0.9157 -0.0032 -0.0016 -0.0010 0.0094 0.0058 0.0108 55. (0.99440) LP ( 1)Cl 3 s( 67.22%)p 0.49( 32.77%)d 0.00( 0.01%) 0.0000 -0.0002 0.8199 0.0000 0.0005 0.0000 -0.0048 -0.0001 -0.0001 -0.4943 0.0053 0.0000 0.2887 -0.0005 -0.0001 0.0000 0.0061 0.0071 0.0026 56. (0.98160) LP ( 2)Cl 3 s( 0.03%)p99.99( 99.95%)d 0.75( 0.02%) 0.0000 0.0000 0.0170 0.0002 -0.0001 0.0000 0.9913 0.0030 0.0000 -0.0509 -0.0003 0.0000 -0.1191 -0.0003 0.0130 -0.0067 -0.0012 0.0007 0.0014 57. (0.97846) LP ( 3)Cl 3 s( 1.02%)p96.80( 98.95%)d 0.02( 0.02%) 0.0000 -0.0001 0.1010 0.0037 -0.0008 0.0000 -0.1306 -0.0003 0.0000 -0.3659 -0.0017 0.0000 -0.9157 -0.0032 -0.0016 0.0010 -0.0094 0.0058 0.0108 58. (0.00182) RY*( 1)Ni 1 s( 10.60%)p 7.11( 75.37%)d 1.28( 13.54%) f 0.05( 0.49%) 0.0000 0.0000 0.0000 -0.0255 -0.0432 0.3216 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0321 -0.8676 0.0024 -0.0164 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.2730 0.0058 -0.2461 -0.0096 0.0000 0.0000 0.0695 0.0035 0.0000 0.0000 59. (0.00133) RY*( 2)Ni 1 s( 0.00%)p 1.00( 97.36%)d 0.02( 1.90%) f 0.01( 0.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.1190 0.0000 0.0000 0.0614 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0463 -0.0154 -0.1287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0454 0.0000 0.0000 0.0299 0.0663 60. (0.00119) RY*( 3)Ni 1 s( 0.00%)p 1.00( 83.30%)d 0.15( 12.27%) f 0.05( 4.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0371 0.9023 0.0000 0.0000 0.0096 0.1315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 0.3501 -0.0034 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0759 -0.0070 0.0000 0.0000 -0.1962 0.0063 61. (0.00070) RY*( 4)Ni 1 s( 99.24%)p 0.00( 0.42%)d 0.00( 0.14%) f 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0061 0.9395 0.3313 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0587 -0.0010 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0220 -0.0021 0.0302 -0.0247 0.0000 0.0000 -0.0376 -0.0045 0.0000 0.0000 62. (0.00012) RY*( 5)Ni 1 s( 25.99%)p 0.12( 3.03%)d 2.46( 63.85%) f 0.27( 7.12%) 0.0000 0.0000 0.0000 0.0014 -0.1827 0.4760 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.1731 -0.0042 -0.7918 0.0000 0.0000 0.0000 0.0000 -0.0052 0.1044 -0.0007 -0.0254 0.0643 0.0000 0.0000 0.0084 -0.2589 0.0000 0.0000 63. (0.00011) RY*( 6)Ni 1 s( 0.00%)p 1.00( 1.60%)d47.86( 76.57%) f13.65( 21.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0021 0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0117 0.0005 0.8750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.4502 0.0000 0.0000 0.0247 0.1224 64. (0.00009) RY*( 7)Ni 1 s( 58.06%)p 0.13( 7.48%)d 0.51( 29.60%) f 0.08( 4.86%) 65. (0.00003) RY*( 8)Ni 1 s( 1.09%)p 7.50( 8.14%)d72.62( 78.80%) f11.04( 11.98%) 66. (0.00001) RY*( 9)Ni 1 s( 3.46%)p 1.55( 5.36%)d26.05( 90.26%) f 0.26( 0.91%) 67. (0.00001) RY*(10)Ni 1 s( 0.00%)p 1.00( 13.21%)d 6.57( 86.79%) f 0.00( 0.00%) 68. (0.00000) RY*(11)Ni 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.03%) f 0.00( 0.00%) 69. (0.00000) RY*(12)Ni 1 s( 1.00%)p 0.29( 0.29%)d10.48( 10.49%) f88.18( 88.22%) 70. (0.00001) RY*(13)Ni 1 s( 0.00%)p 1.00( 0.54%)d 0.16( 0.08%) f99.99( 99.37%) 71. (0.00000) RY*(14)Ni 1 s( 0.00%)p 1.00( 0.05%)d99.99( 20.72%) f99.99( 79.23%) 72. (0.00001) RY*(15)Ni 1 s( 0.55%)p 0.03( 0.02%)d 3.77( 2.07%) f99.99( 97.36%) 73. (0.00000) RY*(16)Ni 1 s( 0.06%)p 2.17( 0.12%)d99.99( 11.01%) f99.99( 88.81%) 74. (0.00001) RY*(17)Ni 1 s( 0.00%)p 1.00( 3.42%)d 0.16( 0.55%) f28.10( 96.03%) 75. (0.00000) RY*(18)Ni 1 s( 0.00%)p 1.00( 0.72%)d 1.37( 0.99%) f99.99( 98.28%) 76. (0.00093) RY*( 1)Cl 2 s( 53.49%)p 0.05( 2.67%)d 0.82( 43.83%) 0.0000 0.0000 -0.0066 0.7301 0.0431 0.0000 -0.0001 0.0134 0.0000 0.0200 -0.0313 0.0000 0.0053 0.1586 0.0050 0.0028 0.2595 -0.5360 -0.2892 77. (0.00049) RY*( 2)Cl 2 s( 8.94%)p 1.48( 13.23%)d 8.71( 77.83%) 0.0000 0.0000 0.0059 0.2886 -0.0778 0.0000 0.0005 0.0033 0.0000 -0.0132 -0.1929 0.0000 -0.0143 -0.3078 0.0364 0.0241 -0.8219 0.0755 -0.3086 78. (0.00035) RY*( 3)Cl 2 s( 0.05%)p99.99( 18.43%)d99.99( 81.52%) 0.0000 0.0000 -0.0002 0.0215 -0.0053 0.0000 0.0145 -0.4253 0.0000 -0.0001 0.0158 0.0000 0.0015 -0.0541 0.8296 0.3493 0.0585 0.0202 0.0352 79. (0.00024) RY*( 4)Cl 2 s( 0.73%)p99.99( 79.84%)d26.48( 19.42%) 0.0000 0.0000 -0.0002 0.0850 -0.0108 0.0000 -0.0038 -0.8728 0.0000 -0.0007 0.0193 0.0000 0.0021 -0.1903 -0.4060 -0.1505 0.0606 0.0393 0.0391 80. (0.00021) RY*( 5)Cl 2 s( 11.72%)p 5.41( 63.47%)d 2.12( 24.81%) 0.0000 0.0000 -0.0006 0.3423 -0.0078 0.0000 -0.0006 0.2361 0.0000 -0.0064 0.0011 0.0000 0.0096 -0.7608 0.0142 0.0175 0.3218 0.2464 0.2887 81. (0.00010) RY*( 6)Cl 2 s( 27.21%)p 1.23( 33.54%)d 1.44( 39.25%) 0.0000 0.0000 0.0063 0.4867 -0.1876 0.0000 -0.0003 -0.0071 0.0000 -0.0171 0.3628 0.0000 0.0007 0.4510 -0.0063 -0.0126 -0.1309 0.5319 0.3037 82. (0.00006) RY*( 7)Cl 2 s( 2.21%)p39.21( 86.79%)d 4.97( 11.00%) 83. (0.00000) RY*( 8)Cl 2 s( 95.60%)p 0.02( 1.83%)d 0.03( 2.57%) 84. (0.00001) RY*( 9)Cl 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 85. (0.00001) RY*(10)Cl 2 s( 0.05%)p 5.64( 0.30%)d99.99( 99.65%) 86. (0.00093) RY*( 1)Cl 3 s( 53.49%)p 0.05( 2.67%)d 0.82( 43.83%) 0.0000 0.0000 -0.0066 0.7301 0.0431 0.0000 0.0001 -0.0134 0.0000 -0.0200 0.0313 0.0000 0.0053 0.1586 0.0050 -0.0028 -0.2595 -0.5360 -0.2892 87. (0.00049) RY*( 2)Cl 3 s( 8.94%)p 1.48( 13.23%)d 8.71( 77.83%) 0.0000 0.0000 0.0059 0.2886 -0.0778 0.0000 -0.0005 -0.0033 0.0000 0.0132 0.1929 0.0000 -0.0143 -0.3078 0.0364 -0.0241 0.8219 0.0755 -0.3086 88. (0.00035) RY*( 3)Cl 3 s( 0.05%)p99.99( 18.43%)d99.99( 81.52%) 0.0000 0.0000 -0.0002 0.0215 -0.0053 0.0000 -0.0145 0.4253 0.0000 0.0001 -0.0158 0.0000 0.0015 -0.0541 0.8296 -0.3493 -0.0585 0.0202 0.0352 89. (0.00024) RY*( 4)Cl 3 s( 0.73%)p99.99( 79.84%)d26.48( 19.42%) 0.0000 0.0000 -0.0002 0.0850 -0.0108 0.0000 0.0038 0.8728 0.0000 0.0007 -0.0193 0.0000 0.0021 -0.1903 -0.4060 0.1505 -0.0606 0.0393 0.0391 90. (0.00021) RY*( 5)Cl 3 s( 11.72%)p 5.41( 63.47%)d 2.12( 24.81%) 0.0000 0.0000 -0.0006 0.3423 -0.0078 0.0000 0.0006 -0.2361 0.0000 0.0064 -0.0011 0.0000 0.0096 -0.7608 0.0142 -0.0175 -0.3218 0.2464 0.2887 91. (0.00010) RY*( 6)Cl 3 s( 27.21%)p 1.23( 33.54%)d 1.44( 39.25%) 0.0000 0.0000 0.0063 0.4867 -0.1876 0.0000 0.0003 0.0071 0.0000 0.0171 -0.3628 0.0000 0.0007 0.4510 -0.0063 0.0126 0.1309 0.5319 0.3037 92. (0.00006) RY*( 7)Cl 3 s( 2.21%)p39.21( 86.79%)d 4.97( 11.00%) 93. (0.00000) RY*( 8)Cl 3 s( 95.60%)p 0.02( 1.83%)d 0.03( 2.57%) 94. (0.00001) RY*( 9)Cl 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 95. (0.00001) RY*(10)Cl 3 s( 0.05%)p 5.64( 0.30%)d99.99( 99.65%) 96. (0.00457) RY*( 1) P 4 s( 0.00%)p 1.00( 71.03%)d 0.41( 28.97%) 0.0000 0.0000 0.0046 0.0002 0.0010 0.0000 0.0072 0.0520 0.0000 -0.0992 0.8352 0.0000 0.0032 0.0101 -0.3941 0.0610 -0.3609 -0.0168 -0.0103 97. (0.00399) RY*( 2) P 4 s( 1.32%)p50.46( 66.47%)d24.45( 32.21%) 0.0000 0.0000 -0.0068 0.1127 0.0208 0.0000 0.0723 -0.4801 0.0000 -0.0069 -0.0115 0.0000 -0.0460 0.6532 -0.0017 0.2855 -0.0212 0.2051 -0.4450 98. (0.00177) RY*( 3) P 4 s( 14.55%)p 0.02( 0.35%)d 5.85( 85.10%) 0.0000 0.0000 0.0128 0.3740 0.0741 0.0000 -0.0231 0.0448 0.0000 -0.0024 -0.0038 0.0000 -0.0297 -0.0067 0.0485 0.7242 0.0463 0.1170 0.5553 99. (0.00144) RY*( 4) P 4 s( 0.40%)p24.97( 9.90%)d99.99( 89.70%) 0.0000 0.0000 -0.0063 0.0594 -0.0201 0.0000 -0.0178 -0.1895 0.0000 -0.0708 -0.2371 0.0000 0.0040 -0.0391 -0.7618 0.0885 0.3102 -0.4611 -0.0024 100. (0.00091) RY*( 5) P 4 s( 0.31%)p99.99( 67.17%)d99.99( 32.52%) 0.0000 0.0000 0.0316 0.0298 0.0352 0.0000 0.0192 0.7866 0.0000 -0.0108 -0.1563 0.0000 0.0214 0.1658 -0.2786 0.1666 0.0887 0.2997 -0.3495 101. (0.00029) RY*( 6) P 4 s( 21.23%)p 0.76( 16.17%)d 2.95( 62.60%) 0.0000 0.0000 0.0095 0.4598 -0.0290 0.0000 -0.0239 0.0225 0.0000 -0.0155 -0.3499 0.0000 0.0048 0.1948 -0.2028 -0.3520 -0.6433 0.0517 0.2109 102. (0.00026) RY*( 7) P 4 s( 46.25%)p 0.28( 13.18%)d 0.88( 40.58%) 0.0000 0.0000 0.0169 0.6798 -0.0075 0.0000 -0.0161 0.1160 0.0000 0.0138 0.3030 0.0000 -0.0057 0.1613 0.1666 -0.3447 0.4866 -0.1449 -0.0386 103. (0.00010) RY*( 8) P 4 s( 14.92%)p 2.12( 31.61%)d 3.58( 53.47%) 104. (0.00005) RY*( 9) P 4 s( 2.37%)p11.13( 26.43%)d29.99( 71.20%) 105. (0.00000) RY*(10) P 4 s( 98.61%)p 0.00( 0.13%)d 0.01( 1.26%) 106. (0.00096) RY*( 1) H 5 s(100.00%) -0.0059 1.0000 107. (0.00457) RY*( 1) P 6 s( 0.00%)p 1.00( 71.03%)d 0.41( 28.97%) 0.0000 0.0000 0.0046 0.0002 0.0010 0.0000 -0.0072 -0.0520 0.0000 0.0992 -0.8352 0.0000 0.0032 0.0101 -0.3941 -0.0610 0.3609 -0.0168 -0.0103 108. (0.00399) RY*( 2) P 6 s( 1.32%)p50.46( 66.47%)d24.45( 32.21%) 0.0000 0.0000 -0.0068 0.1127 0.0208 0.0000 -0.0723 0.4801 0.0000 0.0069 0.0115 0.0000 -0.0460 0.6532 -0.0017 -0.2855 0.0212 0.2051 -0.4450 109. (0.00177) RY*( 3) P 6 s( 14.55%)p 0.02( 0.35%)d 5.85( 85.10%) 0.0000 0.0000 0.0128 0.3740 0.0741 0.0000 0.0231 -0.0448 0.0000 0.0024 0.0038 0.0000 -0.0297 -0.0067 0.0485 -0.7242 -0.0463 0.1170 0.5553 110. (0.00144) RY*( 4) P 6 s( 0.40%)p24.97( 9.90%)d99.99( 89.70%) 0.0000 0.0000 -0.0063 0.0594 -0.0201 0.0000 0.0178 0.1895 0.0000 0.0708 0.2371 0.0000 0.0040 -0.0391 -0.7618 -0.0885 -0.3102 -0.4611 -0.0024 111. (0.00091) RY*( 5) P 6 s( 0.31%)p99.99( 67.17%)d99.99( 32.52%) 0.0000 0.0000 0.0316 0.0298 0.0352 0.0000 -0.0192 -0.7866 0.0000 0.0108 0.1563 0.0000 0.0214 0.1658 -0.2786 -0.1666 -0.0887 0.2997 -0.3495 112. (0.00029) RY*( 6) P 6 s( 21.23%)p 0.76( 16.17%)d 2.95( 62.60%) 0.0000 0.0000 0.0095 0.4598 -0.0290 0.0000 0.0239 -0.0225 0.0000 0.0155 0.3499 0.0000 0.0048 0.1948 -0.2028 0.3520 0.6433 0.0517 0.2109 113. (0.00026) RY*( 7) P 6 s( 46.25%)p 0.28( 13.18%)d 0.88( 40.58%) 0.0000 0.0000 0.0169 0.6798 -0.0075 0.0000 0.0161 -0.1160 0.0000 -0.0138 -0.3030 0.0000 -0.0057 0.1613 0.1666 0.3447 -0.4866 -0.1449 -0.0386 114. (0.00010) RY*( 8) P 6 s( 14.92%)p 2.12( 31.61%)d 3.58( 53.47%) 115. (0.00005) RY*( 9) P 6 s( 2.37%)p11.13( 26.43%)d29.99( 71.20%) 116. (0.00000) RY*(10) P 6 s( 98.61%)p 0.00( 0.13%)d 0.01( 1.26%) 117. (0.00076) RY*( 1) H 7 s(100.00%) -0.0046 1.0000 118. (0.00128) RY*( 1) C 8 s( 6.25%)p13.70( 85.68%)d 1.29( 8.07%) 0.0000 -0.0044 0.2500 -0.0061 -0.0130 -0.7269 0.0119 0.5696 -0.0020 0.0603 -0.0796 -0.0341 -0.0135 0.2217 0.1543 119. (0.00093) RY*( 2) C 8 s( 20.22%)p 3.38( 68.42%)d 0.56( 11.36%) 0.0000 -0.0260 0.4485 0.0192 -0.0089 -0.0172 -0.0024 -0.1110 -0.0323 -0.8188 -0.0056 0.3199 0.0345 -0.0609 0.0798 120. (0.00050) RY*( 3) C 8 s( 51.03%)p 0.65( 33.03%)d 0.31( 15.94%) 0.0000 0.0195 0.7122 0.0519 -0.0108 -0.0862 -0.0030 -0.4051 -0.0060 0.3983 0.0182 -0.2042 -0.1198 -0.2858 0.1462 121. (0.00044) RY*( 4) C 8 s( 12.54%)p 6.59( 82.57%)d 0.39( 4.89%) 0.0000 0.0013 0.3538 -0.0144 -0.0306 0.6728 -0.0112 0.6065 -0.0058 0.0644 -0.0264 -0.1037 -0.0556 0.0871 0.1636 122. (0.00012) RY*( 5) C 8 s( 7.48%)p 0.53( 3.94%)d11.84( 88.58%) 0.0000 0.0084 0.2703 0.0407 0.0100 0.0034 -0.0099 0.1071 -0.0078 0.1663 0.0931 0.3157 0.0225 0.0825 -0.8776 123. (0.00008) RY*( 6) C 8 s( 2.46%)p 3.86( 9.50%)d35.73( 88.04%) 124. (0.00004) RY*( 7) C 8 s( 6.13%)p 1.90( 11.65%)d13.41( 82.22%) 125. (0.00004) RY*( 8) C 8 s( 0.85%)p 4.20( 3.56%)d99.99( 95.59%) 126. (0.00000) RY*( 9) C 8 s( 92.43%)p 0.01( 1.28%)d 0.07( 6.29%) 127. (0.00001) RY*(10) C 8 s( 0.65%)p 0.87( 0.56%)d99.99( 98.79%) 128. (0.00087) RY*( 1) H 9 s(100.00%) -0.0039 1.0000 129. (0.00091) RY*( 1) H 10 s(100.00%) -0.0027 1.0000 130. (0.00128) RY*( 1) C 11 s( 6.25%)p13.70( 85.68%)d 1.29( 8.07%) 0.0000 -0.0044 0.2500 -0.0061 0.0130 0.7269 -0.0119 -0.5696 -0.0020 0.0603 -0.0796 0.0341 0.0135 0.2217 0.1543 131. (0.00093) RY*( 2) C 11 s( 20.22%)p 3.38( 68.42%)d 0.56( 11.36%) 0.0000 -0.0260 0.4485 0.0192 0.0089 0.0172 0.0024 0.1110 -0.0323 -0.8188 -0.0056 -0.3199 -0.0345 -0.0609 0.0798 132. (0.00050) RY*( 3) C 11 s( 51.03%)p 0.65( 33.03%)d 0.31( 15.94%) 0.0000 0.0195 0.7122 0.0519 0.0108 0.0862 0.0030 0.4051 -0.0060 0.3983 0.0182 0.2042 0.1198 -0.2858 0.1462 133. (0.00044) RY*( 4) C 11 s( 12.54%)p 6.59( 82.57%)d 0.39( 4.89%) 0.0000 0.0013 0.3538 -0.0144 0.0306 -0.6728 0.0112 -0.6065 -0.0058 0.0644 -0.0264 0.1037 0.0556 0.0871 0.1636 134. (0.00012) RY*( 5) C 11 s( 7.48%)p 0.53( 3.94%)d11.84( 88.58%) 0.0000 0.0084 0.2703 0.0407 -0.0100 -0.0034 0.0099 -0.1071 -0.0078 0.1663 0.0931 -0.3157 -0.0225 0.0825 -0.8776 135. (0.00008) RY*( 6) C 11 s( 2.46%)p 3.86( 9.50%)d35.73( 88.04%) 136. (0.00004) RY*( 7) C 11 s( 6.13%)p 1.90( 11.65%)d13.41( 82.22%) 137. (0.00004) RY*( 8) C 11 s( 0.85%)p 4.20( 3.56%)d99.99( 95.59%) 138. (0.00000) RY*( 9) C 11 s( 92.43%)p 0.01( 1.28%)d 0.07( 6.29%) 139. (0.00001) RY*(10) C 11 s( 0.65%)p 0.87( 0.56%)d99.99( 98.79%) 140. (0.00087) RY*( 1) H 12 s(100.00%) -0.0039 1.0000 141. (0.00091) RY*( 1) H 13 s(100.00%) -0.0027 1.0000 142. (0.00096) RY*( 1) H 14 s(100.00%) -0.0059 1.0000 143. (0.00076) RY*( 1) H 15 s(100.00%) -0.0046 1.0000 144. (0.01911) BD*( 1)Ni 1 -Cl 2 ( 86.21%) 0.9285*Ni 1 s( 30.77%)p 2.20( 67.79%)d 0.05( 1.40%) f 0.00( 0.04%) 0.0000 0.0000 -0.0006 0.5544 -0.0176 0.0063 -0.0003 0.0000 0.0000 0.0070 0.0008 0.0000 0.0004 -0.7020 0.0407 0.0000 -0.0002 -0.4281 -0.0078 -0.0009 0.0002 0.0008 0.0002 -0.0713 -0.0114 0.0874 0.0240 0.0209 0.0118 0.0090 0.0001 0.0033 0.0102 -0.0002 0.0003 0.0150 ( 13.79%) -0.3713*Cl 2 s( 31.71%)p 2.15( 68.17%)d 0.00( 0.12%) 0.0000 -0.0001 -0.5632 0.0012 0.0006 0.0000 0.0004 -0.0001 0.0001 0.7861 -0.0106 0.0000 0.2521 0.0012 0.0000 0.0000 -0.0202 0.0260 0.0103 145. (0.01911) BD*( 1)Ni 1 -Cl 3 ( 86.21%) 0.9285*Ni 1 s( 30.77%)p 2.20( 67.79%)d 0.05( 1.40%) f 0.00( 0.04%) 0.0000 0.0000 0.0006 -0.5544 0.0176 -0.0063 0.0003 0.0000 0.0000 0.0070 0.0008 0.0000 0.0004 -0.7020 0.0407 0.0000 0.0002 0.4281 0.0078 0.0009 -0.0002 0.0008 0.0002 -0.0713 -0.0114 -0.0874 -0.0240 -0.0209 -0.0118 -0.0090 0.0001 0.0033 -0.0102 0.0002 0.0003 0.0150 ( 13.79%) -0.3713*Cl 3 s( 31.71%)p 2.15( 68.17%)d 0.00( 0.12%) 0.0000 0.0001 0.5632 -0.0012 -0.0006 0.0000 0.0004 -0.0001 0.0001 0.7861 -0.0106 0.0000 -0.2521 -0.0012 0.0000 0.0000 -0.0202 -0.0260 -0.0103 146. (0.03169) BD*( 1)Ni 1 - P 4 ( 87.48%) 0.9353*Ni 1 s( 18.87%)p 4.27( 80.52%)d 0.03( 0.59%) f 0.00( 0.01%) 0.0000 0.0000 0.0001 -0.4341 -0.0173 0.0047 -0.0001 0.0000 -0.0002 -0.7032 0.0178 0.0000 -0.0001 -0.0071 -0.0013 0.0000 0.0004 -0.5564 0.0270 0.0024 0.0009 0.0655 0.0271 0.0005 0.0009 0.0218 0.0163 -0.0041 0.0114 0.0021 -0.0071 -0.0002 -0.0048 -0.0006 -0.0045 -0.0005 ( 12.52%) -0.3538* P 4 s( 39.34%)p 1.54( 60.63%)d 0.00( 0.02%) 0.0000 0.0002 0.6267 0.0271 -0.0013 -0.0001 0.4424 -0.0487 0.0000 0.0259 -0.0036 0.0001 0.6371 -0.0411 -0.0002 0.0119 0.0005 0.0077 0.0064 147. (0.03169) BD*( 1)Ni 1 - P 6 ( 87.48%) 0.9353*Ni 1 s( 18.87%)p 4.27( 80.52%)d 0.03( 0.59%) f 0.00( 0.01%) 0.0000 0.0000 0.0001 -0.4341 -0.0173 0.0047 -0.0001 0.0000 0.0002 0.7032 -0.0178 0.0000 0.0001 0.0071 0.0013 0.0000 0.0004 -0.5564 0.0270 0.0024 0.0009 -0.0655 -0.0271 -0.0005 -0.0009 0.0218 0.0163 -0.0041 0.0114 0.0021 0.0071 0.0002 -0.0048 -0.0006 0.0045 0.0005 ( 12.52%) -0.3538* P 6 s( 39.34%)p 1.54( 60.63%)d 0.00( 0.02%) 0.0000 0.0002 0.6267 0.0271 -0.0013 0.0001 -0.4424 0.0487 0.0000 -0.0259 0.0036 0.0001 0.6371 -0.0411 -0.0002 -0.0119 -0.0005 0.0077 0.0064 148. (0.01648) BD*( 1) P 4 - H 5 ( 48.05%) 0.6932* P 4 s( 19.98%)p 3.96( 79.17%)d 0.04( 0.84%) 0.0000 -0.0001 0.4467 -0.0160 0.0011 -0.0001 -0.4329 -0.0158 -0.0001 0.7573 0.0436 0.0000 -0.1685 0.0154 -0.0685 0.0220 -0.0324 -0.0306 -0.0353 ( 51.95%) -0.7208* H 5 s(100.00%) 1.0000 0.0059 149. (0.01646) BD*( 1) P 4 - C 11 ( 60.20%) 0.7759* P 4 s( 19.74%)p 4.03( 79.55%)d 0.04( 0.71%) 0.0000 -0.0003 -0.4433 0.0297 0.0003 0.0000 -0.4591 -0.0177 0.0000 0.1595 0.0141 0.0001 0.7471 0.0233 0.0110 0.0565 -0.0216 -0.0141 -0.0563 ( 39.80%) -0.6309* C 11 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) -0.0001 -0.4761 -0.0242 0.0010 0.4606 0.0022 -0.1704 0.0101 -0.7280 0.0284 0.0039 0.0188 -0.0074 -0.0044 -0.0151 150. (0.01446) BD*( 1) P 4 - H 15 ( 47.68%) 0.6905* P 4 s( 20.96%)p 3.73( 78.21%)d 0.04( 0.83%) 0.0000 0.0001 -0.4573 0.0231 -0.0012 0.0000 0.6288 0.0193 -0.0001 0.6203 0.0302 0.0000 -0.0130 -0.0225 -0.0788 -0.0090 -0.0081 -0.0091 0.0429 ( 52.32%) -0.7233* H 15 s(100.00%) -1.0000 -0.0046 151. (0.01446) BD*( 1) P 6 - H 7 ( 47.68%) 0.6905* P 6 s( 20.96%)p 3.73( 78.21%)d 0.04( 0.83%) 0.0000 0.0001 -0.4573 0.0231 -0.0012 0.0000 -0.6288 -0.0193 0.0001 -0.6203 -0.0302 0.0000 -0.0130 -0.0225 -0.0788 0.0090 0.0081 -0.0091 0.0429 ( 52.32%) -0.7233* H 7 s(100.00%) -1.0000 -0.0046 152. (0.01646) BD*( 1) P 6 - C 8 ( 60.20%) 0.7759* P 6 s( 19.74%)p 4.03( 79.55%)d 0.04( 0.71%) 0.0000 0.0003 0.4433 -0.0297 -0.0003 0.0000 -0.4591 -0.0177 0.0000 0.1595 0.0141 -0.0001 -0.7471 -0.0233 -0.0110 0.0565 -0.0216 0.0141 0.0563 ( 39.80%) -0.6309* C 8 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) 0.0001 0.4761 0.0242 -0.0010 0.4606 0.0022 -0.1704 0.0101 0.7280 -0.0284 -0.0039 0.0188 -0.0074 0.0044 0.0151 153. (0.01648) BD*( 1) P 6 - H 14 ( 48.05%) 0.6932* P 6 s( 19.98%)p 3.96( 79.17%)d 0.04( 0.84%) 0.0000 0.0001 -0.4467 0.0160 -0.0011 -0.0001 -0.4329 -0.0158 -0.0001 0.7573 0.0436 0.0000 0.1685 -0.0154 0.0685 0.0220 -0.0324 0.0306 0.0353 ( 51.95%) -0.7208* H 14 s(100.00%) -1.0000 -0.0059 154. (0.00695) BD*( 1) C 8 - H 9 ( 36.16%) 0.6014* C 8 s( 25.78%)p 2.88( 74.16%)d 0.00( 0.06%) 0.0001 -0.5077 0.0072 0.0003 -0.4746 0.0013 0.2206 -0.0122 0.6838 0.0054 0.0067 0.0184 -0.0080 -0.0057 -0.0105 ( 63.84%) -0.7990* H 9 s(100.00%) -1.0000 -0.0039 155. (0.00546) BD*( 1) C 8 - H 10 ( 36.40%) 0.6033* C 8 s( 23.95%)p 3.17( 75.98%)d 0.00( 0.07%) 0.0001 -0.4894 0.0027 0.0002 0.1556 -0.0086 -0.8572 -0.0070 0.0213 0.0176 0.0071 -0.0002 -0.0028 0.0213 0.0125 ( 63.60%) -0.7975* H 10 s(100.00%) -1.0000 -0.0027 156. (0.00710) BD*( 1) C 8 - C 11 ( 50.00%) 0.7071* C 8 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) -0.0001 -0.5242 0.0211 -0.0016 0.7326 0.0165 0.4318 0.0119 -0.0201 0.0205 -0.0152 0.0027 0.0033 -0.0081 0.0092 ( 50.00%) -0.7071* C 11 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) -0.0001 -0.5242 0.0211 -0.0016 -0.7326 -0.0165 -0.4318 -0.0119 -0.0201 0.0205 -0.0152 -0.0027 -0.0033 -0.0081 0.0092 157. (0.00695) BD*( 1) C 11 - H 12 ( 36.16%) 0.6014* C 11 s( 25.78%)p 2.88( 74.16%)d 0.00( 0.06%) -0.0001 0.5077 -0.0072 -0.0003 -0.4746 0.0013 0.2206 -0.0122 -0.6838 -0.0054 -0.0067 0.0184 -0.0080 0.0057 0.0105 ( 63.84%) -0.7990* H 12 s(100.00%) 1.0000 0.0039 158. (0.00546) BD*( 1) C 11 - H 13 ( 36.40%) 0.6033* C 11 s( 23.95%)p 3.17( 75.98%)d 0.00( 0.07%) -0.0001 0.4894 -0.0027 -0.0002 0.1556 -0.0086 -0.8572 -0.0070 -0.0213 -0.0176 -0.0071 -0.0002 -0.0028 -0.0213 -0.0125 ( 63.60%) -0.7975* H 13 s(100.00%) 1.0000 0.0027 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)Ni 1 -Cl 2 69.6 90.0 123.4 270.7 167.0 108.1 270.0 2.4 2. BD ( 1)Ni 1 -Cl 3 69.6 270.0 123.4 90.7 167.0 108.1 90.0 2.4 3. BD ( 1)Ni 1 - P 4 136.9 181.8 52.4 0.7 170.8 33.5 3.2 9.7 4. BD ( 1)Ni 1 - P 6 136.9 1.8 52.4 180.7 170.8 33.5 183.2 9.7 5. BD ( 1) P 4 - H 5 103.1 122.0 99.5 119.3 4.5 -- -- -- 6. BD ( 1) P 4 - C 11 147.8 340.5 146.6 340.0 1.2 35.0 160.9 2.8 7. BD ( 1) P 4 - H 15 92.2 222.8 87.8 225.1 4.9 -- -- -- 8. BD ( 1) P 6 - H 7 92.2 42.8 87.8 45.1 4.9 -- -- -- 9. BD ( 1) P 6 - C 8 147.8 160.5 146.6 160.0 1.2 35.0 340.9 2.8 10. BD ( 1) P 6 - H 14 103.1 302.0 99.5 299.3 4.5 -- -- -- 52. LP ( 1)Cl 2 -- -- 59.5 89.4 -- -- -- -- 53. LP ( 2)Cl 2 -- -- 96.8 177.0 -- -- -- -- 54. LP ( 3)Cl 2 -- -- 157.0 70.4 -- -- -- -- 55. LP ( 1)Cl 3 -- -- 59.5 269.4 -- -- -- -- 56. LP ( 2)Cl 3 -- -- 96.8 357.0 -- -- -- -- 57. LP ( 3)Cl 3 -- -- 157.0 250.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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)Ni 1 -Cl 2 /146. BD*( 1)Ni 1 - P 4 0.73 0.83 0.032 1. BD ( 1)Ni 1 -Cl 2 /147. BD*( 1)Ni 1 - P 6 0.81 0.83 0.033 1. BD ( 1)Ni 1 -Cl 2 /153. BD*( 1) P 6 - H 14 0.31 0.82 0.020 2. BD ( 1)Ni 1 -Cl 3 /146. BD*( 1)Ni 1 - P 4 0.81 0.83 0.033 2. BD ( 1)Ni 1 -Cl 3 /147. BD*( 1)Ni 1 - P 6 0.73 0.83 0.032 2. BD ( 1)Ni 1 -Cl 3 /148. BD*( 1) P 4 - H 5 0.31 0.82 0.020 3. BD ( 1)Ni 1 - P 4 /144. BD*( 1)Ni 1 -Cl 2 0.65 0.69 0.027 3. BD ( 1)Ni 1 - P 4 /145. BD*( 1)Ni 1 -Cl 3 0.69 0.69 0.027 3. BD ( 1)Ni 1 - P 4 /147. BD*( 1)Ni 1 - P 6 0.84 0.71 0.031 3. BD ( 1)Ni 1 - P 4 /148. BD*( 1) P 4 - H 5 0.51 0.70 0.024 3. BD ( 1)Ni 1 - P 4 /149. BD*( 1) P 4 - C 11 0.56 0.62 0.024 3. BD ( 1)Ni 1 - P 4 /150. BD*( 1) P 4 - H 15 0.64 0.71 0.027 3. BD ( 1)Ni 1 - P 4 /151. BD*( 1) P 6 - H 7 0.47 0.71 0.023 3. BD ( 1)Ni 1 - P 4 /152. BD*( 1) P 6 - C 8 0.42 0.62 0.020 3. BD ( 1)Ni 1 - P 4 /157. BD*( 1) C 11 - H 12 0.97 0.91 0.038 4. BD ( 1)Ni 1 - P 6 /144. BD*( 1)Ni 1 -Cl 2 0.69 0.69 0.027 4. BD ( 1)Ni 1 - P 6 /145. BD*( 1)Ni 1 -Cl 3 0.65 0.69 0.027 4. BD ( 1)Ni 1 - P 6 /146. BD*( 1)Ni 1 - P 4 0.84 0.71 0.031 4. BD ( 1)Ni 1 - P 6 /149. BD*( 1) P 4 - C 11 0.42 0.62 0.020 4. BD ( 1)Ni 1 - P 6 /150. BD*( 1) P 4 - H 15 0.47 0.71 0.023 4. BD ( 1)Ni 1 - P 6 /151. BD*( 1) P 6 - H 7 0.64 0.71 0.027 4. BD ( 1)Ni 1 - P 6 /152. BD*( 1) P 6 - C 8 0.56 0.62 0.024 4. BD ( 1)Ni 1 - P 6 /153. BD*( 1) P 6 - H 14 0.51 0.70 0.024 4. BD ( 1)Ni 1 - P 6 /154. BD*( 1) C 8 - H 9 0.97 0.91 0.038 5. BD ( 1) P 4 - H 5 /149. BD*( 1) P 4 - C 11 0.77 0.67 0.029 5. BD ( 1) P 4 - H 5 /150. BD*( 1) P 4 - H 15 0.68 0.76 0.029 5. BD ( 1) P 4 - H 5 /158. BD*( 1) C 11 - H 13 0.69 0.95 0.032 6. BD ( 1) P 4 - C 11 /119. RY*( 2) C 8 0.41 1.61 0.032 6. BD ( 1) P 4 - C 11 /148. BD*( 1) P 4 - H 5 0.40 0.80 0.023 6. BD ( 1) P 4 - C 11 /150. BD*( 1) P 4 - H 15 0.46 0.81 0.025 6. BD ( 1) P 4 - C 11 /154. BD*( 1) C 8 - H 9 1.13 1.01 0.043 7. BD ( 1) P 4 - H 15 /148. BD*( 1) P 4 - H 5 0.62 0.76 0.028 7. BD ( 1) P 4 - H 15 /149. BD*( 1) P 4 - C 11 0.72 0.67 0.028 7. BD ( 1) P 4 - H 15 /156. BD*( 1) C 8 - C 11 0.79 0.85 0.033 8. BD ( 1) P 6 - H 7 /152. BD*( 1) P 6 - C 8 0.72 0.67 0.028 8. BD ( 1) P 6 - H 7 /153. BD*( 1) P 6 - H 14 0.62 0.76 0.028 8. BD ( 1) P 6 - H 7 /156. BD*( 1) C 8 - C 11 0.79 0.85 0.033 9. BD ( 1) P 6 - C 8 /131. RY*( 2) C 11 0.41 1.61 0.032 9. BD ( 1) P 6 - C 8 /151. BD*( 1) P 6 - H 7 0.46 0.81 0.025 9. BD ( 1) P 6 - C 8 /153. BD*( 1) P 6 - H 14 0.40 0.80 0.023 9. BD ( 1) P 6 - C 8 /157. BD*( 1) C 11 - H 12 1.13 1.01 0.043 10. BD ( 1) P 6 - H 14 /151. BD*( 1) P 6 - H 7 0.68 0.76 0.029 10. BD ( 1) P 6 - H 14 /152. BD*( 1) P 6 - C 8 0.77 0.67 0.029 10. BD ( 1) P 6 - H 14 /155. BD*( 1) C 8 - H 10 0.69 0.95 0.032 11. BD ( 1) C 8 - H 9 /111. RY*( 5) P 6 0.29 0.97 0.021 11. BD ( 1) C 8 - H 9 /147. BD*( 1)Ni 1 - P 6 0.25 0.77 0.018 11. BD ( 1) C 8 - H 9 /149. BD*( 1) P 4 - C 11 1.68 0.68 0.043 11. BD ( 1) C 8 - H 9 /156. BD*( 1) C 8 - C 11 0.28 0.86 0.020 12. BD ( 1) C 8 - H 10 /110. RY*( 4) P 6 0.29 1.32 0.025 12. BD ( 1) C 8 - H 10 /130. RY*( 1) C 11 0.38 1.42 0.029 12. BD ( 1) C 8 - H 10 /153. BD*( 1) P 6 - H 14 0.57 0.76 0.026 12. BD ( 1) C 8 - H 10 /158. BD*( 1) C 11 - H 13 1.23 0.96 0.043 13. BD ( 1) C 8 - C 11 /150. BD*( 1) P 4 - H 15 0.28 0.87 0.020 13. BD ( 1) C 8 - C 11 /151. BD*( 1) P 6 - H 7 0.28 0.87 0.020 13. BD ( 1) C 8 - C 11 /154. BD*( 1) C 8 - H 9 0.30 1.08 0.023 13. BD ( 1) C 8 - C 11 /155. BD*( 1) C 8 - H 10 0.26 1.06 0.021 13. BD ( 1) C 8 - C 11 /157. BD*( 1) C 11 - H 12 0.30 1.08 0.023 13. BD ( 1) C 8 - C 11 /158. BD*( 1) C 11 - H 13 0.26 1.06 0.021 14. BD ( 1) C 11 - H 12 /100. RY*( 5) P 4 0.29 0.97 0.021 14. BD ( 1) C 11 - H 12 /146. BD*( 1)Ni 1 - P 4 0.25 0.77 0.018 14. BD ( 1) C 11 - H 12 /152. BD*( 1) P 6 - C 8 1.68 0.68 0.043 14. BD ( 1) C 11 - H 12 /156. BD*( 1) C 8 - C 11 0.28 0.86 0.020 15. BD ( 1) C 11 - H 13 / 99. RY*( 4) P 4 0.29 1.32 0.025 15. BD ( 1) C 11 - H 13 /118. RY*( 1) C 8 0.38 1.42 0.029 15. BD ( 1) C 11 - H 13 /148. BD*( 1) P 4 - H 5 0.57 0.76 0.026 15. BD ( 1) C 11 - H 13 /155. BD*( 1) C 8 - H 10 1.23 0.96 0.043 18. CR ( 3)Ni 1 /144. BD*( 1)Ni 1 -Cl 2 0.50 5.79 0.069 18. CR ( 3)Ni 1 /145. BD*( 1)Ni 1 -Cl 3 0.50 5.79 0.069 18. CR ( 3)Ni 1 /148. BD*( 1) P 4 - H 5 0.34 5.80 0.056 18. CR ( 3)Ni 1 /150. BD*( 1) P 4 - H 15 0.42 5.81 0.063 18. CR ( 3)Ni 1 /151. BD*( 1) P 6 - H 7 0.42 5.81 0.063 18. CR ( 3)Ni 1 /153. BD*( 1) P 6 - H 14 0.34 5.80 0.056 26. CR ( 2)Cl 2 / 59. RY*( 2)Ni 1 0.27 10.49 0.067 26. CR ( 2)Cl 2 /145. BD*( 1)Ni 1 -Cl 3 0.42 10.36 0.084 31. CR ( 2)Cl 3 / 59. RY*( 2)Ni 1 0.27 10.49 0.067 31. CR ( 2)Cl 3 /144. BD*( 1)Ni 1 -Cl 2 0.42 10.36 0.084 36. CR ( 2) P 4 /106. RY*( 1) H 5 0.40 7.96 0.071 36. CR ( 2) P 4 /143. RY*( 1) H 15 0.41 7.95 0.072 36. CR ( 2) P 4 /146. BD*( 1)Ni 1 - P 4 0.33 7.41 0.064 36. CR ( 2) P 4 /149. BD*( 1) P 4 - C 11 0.28 7.32 0.058 36. CR ( 2) P 4 /150. BD*( 1) P 4 - H 15 0.28 7.41 0.058 41. CR ( 2) P 6 /117. RY*( 1) H 7 0.41 7.95 0.072 41. CR ( 2) P 6 /142. RY*( 1) H 14 0.40 7.96 0.071 41. CR ( 2) P 6 /147. BD*( 1)Ni 1 - P 6 0.33 7.41 0.064 41. CR ( 2) P 6 /151. BD*( 1) P 6 - H 7 0.28 7.41 0.058 41. CR ( 2) P 6 /152. BD*( 1) P 6 - C 8 0.28 7.32 0.058 45. CR ( 1) C 8 /108. RY*( 2) P 6 0.25 10.61 0.065 45. CR ( 1) C 8 /128. RY*( 1) H 9 0.26 10.72 0.067 45. CR ( 1) C 8 /133. RY*( 4) C 11 0.71 10.83 0.111 46. CR ( 1) C 11 / 97. RY*( 2) P 4 0.25 10.61 0.065 46. CR ( 1) C 11 /121. RY*( 4) C 8 0.71 10.83 0.111 46. CR ( 1) C 11 /140. RY*( 1) H 12 0.26 10.72 0.067 47. LP ( 1)Ni 1 / 76. RY*( 1)Cl 2 0.26 1.39 0.024 47. LP ( 1)Ni 1 / 86. RY*( 1)Cl 3 0.26 1.39 0.024 48. LP ( 2)Ni 1 / 98. RY*( 3) P 4 0.46 1.20 0.030 48. LP ( 2)Ni 1 /109. RY*( 3) P 6 0.46 1.20 0.030 49. LP ( 3)Ni 1 / 96. RY*( 1) P 4 0.37 0.76 0.021 49. LP ( 3)Ni 1 /107. RY*( 1) P 6 0.37 0.76 0.021 50. LP ( 4)Ni 1 / 76. RY*( 1)Cl 2 0.29 1.36 0.025 50. LP ( 4)Ni 1 / 86. RY*( 1)Cl 3 0.29 1.36 0.025 50. LP ( 4)Ni 1 / 96. RY*( 1) P 4 0.52 0.76 0.025 50. LP ( 4)Ni 1 /107. RY*( 1) P 6 0.52 0.76 0.025 50. LP ( 4)Ni 1 /148. BD*( 1) P 4 - H 5 0.44 0.54 0.019 50. LP ( 4)Ni 1 /150. BD*( 1) P 4 - H 15 0.27 0.55 0.015 50. LP ( 4)Ni 1 /151. BD*( 1) P 6 - H 7 0.27 0.55 0.015 50. LP ( 4)Ni 1 /153. BD*( 1) P 6 - H 14 0.44 0.54 0.019 51. LP ( 5)Ni 1 / 97. RY*( 2) P 4 0.52 0.82 0.026 51. LP ( 5)Ni 1 /108. RY*( 2) P 6 0.52 0.82 0.026 51. LP ( 5)Ni 1 /149. BD*( 1) P 4 - C 11 0.63 0.47 0.022 51. LP ( 5)Ni 1 /152. BD*( 1) P 6 - C 8 0.63 0.47 0.022 52. LP ( 1)Cl 2 / 59. RY*( 2)Ni 1 0.25 1.11 0.021 52. LP ( 1)Cl 2 / 61. RY*( 4)Ni 1 0.26 1.72 0.027 52. LP ( 1)Cl 2 /145. BD*( 1)Ni 1 -Cl 3 1.22 0.99 0.044 53. LP ( 2)Cl 2 /146. BD*( 1)Ni 1 - P 4 2.05 0.48 0.040 53. LP ( 2)Cl 2 /147. BD*( 1)Ni 1 - P 6 1.29 0.48 0.032 54. LP ( 3)Cl 2 /145. BD*( 1)Ni 1 -Cl 3 2.38 0.47 0.042 54. LP ( 3)Cl 2 /146. BD*( 1)Ni 1 - P 4 0.74 0.49 0.024 54. LP ( 3)Cl 2 /147. BD*( 1)Ni 1 - P 6 1.45 0.49 0.034 55. LP ( 1)Cl 3 / 59. RY*( 2)Ni 1 0.25 1.11 0.021 55. LP ( 1)Cl 3 / 61. RY*( 4)Ni 1 0.26 1.72 0.027 55. LP ( 1)Cl 3 /144. BD*( 1)Ni 1 -Cl 2 1.22 0.99 0.044 56. LP ( 2)Cl 3 /146. BD*( 1)Ni 1 - P 4 1.29 0.48 0.032 56. LP ( 2)Cl 3 /147. BD*( 1)Ni 1 - P 6 2.05 0.48 0.040 57. LP ( 3)Cl 3 /144. BD*( 1)Ni 1 -Cl 2 2.38 0.47 0.042 57. LP ( 3)Cl 3 /146. BD*( 1)Ni 1 - P 4 1.45 0.49 0.034 57. LP ( 3)Cl 3 /147. BD*( 1)Ni 1 - P 6 0.74 0.49 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H8P2NiCl2) 1. BD ( 1)Ni 1 -Cl 2 0.99002 -0.61880 147(g),146(g),153(v) 2. BD ( 1)Ni 1 -Cl 3 0.99002 -0.61880 146(g),147(g),148(v) 3. BD ( 1)Ni 1 - P 4 0.98149 -0.49520 157(v),147(g),145(g),144(g) 150(g),149(g),148(g),151(v) 152(v) 4. BD ( 1)Ni 1 - P 6 0.98149 -0.49520 154(v),146(g),144(g),145(g) 151(g),152(g),153(g),150(v) 149(v) 5. BD ( 1) P 4 - H 5 0.99502 -0.54559 149(g),150(g),158(v) 6. BD ( 1) P 4 - C 11 0.99373 -0.59761 154(v),150(g),119(v),148(g) 7. BD ( 1) P 4 - H 15 0.99446 -0.54986 156(v),149(g),148(g) 8. BD ( 1) P 6 - H 7 0.99446 -0.54986 156(v),152(g),153(g) 9. BD ( 1) P 6 - C 8 0.99373 -0.59761 157(v),151(g),131(v),153(g) 10. BD ( 1) P 6 - H 14 0.99502 -0.54559 152(g),151(g),155(v) 11. BD ( 1) C 8 - H 9 0.99166 -0.56016 149(v),111(v),156(g),147(v) 12. BD ( 1) C 8 - H 10 0.99129 -0.55608 158(v),153(v),130(v),110(v) 13. BD ( 1) C 8 - C 11 0.99499 -0.66194 154(g),157(g),150(v),151(v) 155(g),158(g) 14. BD ( 1) C 11 - H 12 0.99166 -0.56016 152(v),100(v),156(g),146(v) 15. BD ( 1) C 11 - H 13 0.99129 -0.55608 155(v),148(v),118(v),99(v) 16. CR ( 1)Ni 1 1.00000 -271.40668 17. CR ( 2)Ni 1 1.00000 -62.85250 18. CR ( 3)Ni 1 0.99929 -5.59761 144(g),145(g),150(v),151(v) 148(v),153(v) 19. CR ( 4)Ni 1 1.00000 -31.19556 20. CR ( 5)Ni 1 0.99988 -2.82137 21. CR ( 6)Ni 1 1.00000 -31.19355 22. CR ( 7)Ni 1 0.99991 -2.81615 23. CR ( 8)Ni 1 1.00000 -31.19727 24. CR ( 9)Ni 1 0.99978 -2.82451 25. CR ( 1)Cl 2 1.00000 -100.33195 26. CR ( 2)Cl 2 0.99995 -10.16952 145(v),59(v) 27. CR ( 3)Cl 2 1.00000 -7.14030 28. CR ( 4)Cl 2 0.99998 -7.14225 29. CR ( 5)Cl 2 0.99999 -7.14133 30. CR ( 1)Cl 3 1.00000 -100.33195 31. CR ( 2)Cl 3 0.99995 -10.16952 144(v),59(v) 32. CR ( 3)Cl 3 1.00000 -7.14030 33. CR ( 4)Cl 3 0.99998 -7.14225 34. CR ( 5)Cl 3 0.99999 -7.14133 35. CR ( 1) P 4 1.00000 -76.36823 36. CR ( 2) P 4 0.99942 -7.19525 143(v),106(v),146(g),149(g) 150(g) 37. CR ( 3) P 4 0.99991 -4.76687 38. CR ( 4) P 4 0.99993 -4.76809 39. CR ( 5) P 4 0.99992 -4.76557 40. CR ( 1) P 6 1.00000 -76.36823 41. CR ( 2) P 6 0.99942 -7.19525 117(v),142(v),147(g),152(g) 151(g) 42. CR ( 3) P 6 0.99991 -4.76687 43. CR ( 4) P 6 0.99993 -4.76809 44. CR ( 5) P 6 0.99992 -4.76557 45. CR ( 1) C 8 0.99968 -10.13033 133(v),128(v),108(v) 46. CR ( 1) C 11 0.99968 -10.13033 121(v),140(v),97(v) 47. LP ( 1)Ni 1 0.99740 -0.37379 76(v),86(v) 48. LP ( 2)Ni 1 0.99490 -0.38085 98(v),109(v) 49. LP ( 3)Ni 1 0.99112 -0.34048 96(v),107(v) 50. LP ( 4)Ni 1 0.98268 -0.33901 96(v),107(v),148(v),153(v) 76(v),86(v),150(v),151(v) 51. LP ( 5)Ni 1 0.97908 -0.34265 149(v),152(v),97(v),108(v) 52. LP ( 1)Cl 2 0.99440 -0.79416 145(v),61(v),59(v) 53. LP ( 2)Cl 2 0.98160 -0.26682 146(v),147(v) 54. LP ( 3)Cl 2 0.97846 -0.27484 145(v),147(v),146(v) 55. LP ( 1)Cl 3 0.99440 -0.79416 144(v),61(v),59(v) 56. LP ( 2)Cl 3 0.98160 -0.26682 147(v),146(v) 57. LP ( 3)Cl 3 0.97846 -0.27484 144(v),146(v),147(v) 58. RY*( 1)Ni 1 0.00182 0.57206 59. RY*( 2)Ni 1 0.00133 0.32029 60. RY*( 3)Ni 1 0.00119 0.55786 61. RY*( 4)Ni 1 0.00070 0.92388 62. RY*( 5)Ni 1 0.00012 1.43487 63. RY*( 6)Ni 1 0.00011 1.90377 64. RY*( 7)Ni 1 0.00009 0.92647 65. RY*( 8)Ni 1 0.00003 1.76035 66. RY*( 9)Ni 1 0.00001 1.71890 67. RY*( 10)Ni 1 0.00001 1.62288 68. RY*( 11)Ni 1 0.00000 32.44106 69. RY*( 12)Ni 1 0.00000 2.21206 70. RY*( 13)Ni 1 0.00001 2.29389 71. RY*( 14)Ni 1 0.00000 2.21712 72. RY*( 15)Ni 1 0.00001 2.35208 73. RY*( 16)Ni 1 0.00000 2.24922 74. RY*( 17)Ni 1 0.00001 2.22696 75. RY*( 18)Ni 1 0.00000 2.30912 76. RY*( 1)Cl 2 0.00093 1.01721 77. RY*( 2)Cl 2 0.00049 0.84006 78. RY*( 3)Cl 2 0.00035 0.91441 79. RY*( 4)Cl 2 0.00024 0.61550 80. RY*( 5)Cl 2 0.00021 0.78414 81. RY*( 6)Cl 2 0.00010 0.82294 82. RY*( 7)Cl 2 0.00006 0.59386 83. RY*( 8)Cl 2 0.00000 4.21351 84. RY*( 9)Cl 2 0.00001 0.93773 85. RY*( 10)Cl 2 0.00001 0.93219 86. RY*( 1)Cl 3 0.00093 1.01721 87. RY*( 2)Cl 3 0.00049 0.84006 88. RY*( 3)Cl 3 0.00035 0.91441 89. RY*( 4)Cl 3 0.00024 0.61550 90. RY*( 5)Cl 3 0.00021 0.78414 91. RY*( 6)Cl 3 0.00010 0.82294 92. RY*( 7)Cl 3 0.00006 0.59386 93. RY*( 8)Cl 3 0.00000 4.21351 94. RY*( 9)Cl 3 0.00001 0.93773 95. RY*( 10)Cl 3 0.00001 0.93219 96. RY*( 1) P 4 0.00457 0.42428 97. RY*( 2) P 4 0.00399 0.47639 98. RY*( 3) P 4 0.00177 0.81504 99. RY*( 4) P 4 0.00144 0.76736 100. RY*( 5) P 4 0.00091 0.41163 101. RY*( 6) P 4 0.00029 0.70557 102. RY*( 7) P 4 0.00026 0.64113 103. RY*( 8) P 4 0.00010 0.69306 104. RY*( 9) P 4 0.00005 0.74681 105. RY*( 10) P 4 0.00000 3.32918 106. RY*( 1) H 5 0.00096 0.76207 107. RY*( 1) P 6 0.00457 0.42428 108. RY*( 2) P 6 0.00399 0.47639 109. RY*( 3) P 6 0.00177 0.81504 110. RY*( 4) P 6 0.00144 0.76736 111. RY*( 5) P 6 0.00091 0.41163 112. RY*( 6) P 6 0.00029 0.70557 113. RY*( 7) P 6 0.00026 0.64113 114. RY*( 8) P 6 0.00010 0.69306 115. RY*( 9) P 6 0.00005 0.74681 116. RY*( 10) P 6 0.00000 3.32918 117. RY*( 1) H 7 0.00076 0.75884 118. RY*( 1) C 8 0.00128 0.86532 119. RY*( 2) C 8 0.00093 1.00806 120. RY*( 3) C 8 0.00050 1.11254 121. RY*( 4) C 8 0.00044 0.70209 122. RY*( 5) C 8 0.00012 1.91992 123. RY*( 6) C 8 0.00008 1.76169 124. RY*( 7) C 8 0.00004 1.96020 125. RY*( 8) C 8 0.00004 1.93623 126. RY*( 9) C 8 0.00000 3.92965 127. RY*( 10) C 8 0.00001 1.86221 128. RY*( 1) H 9 0.00087 0.59078 129. RY*( 1) H 10 0.00091 0.61425 130. RY*( 1) C 11 0.00128 0.86532 131. RY*( 2) C 11 0.00093 1.00806 132. RY*( 3) C 11 0.00050 1.11254 133. RY*( 4) C 11 0.00044 0.70209 134. RY*( 5) C 11 0.00012 1.91992 135. RY*( 6) C 11 0.00008 1.76169 136. RY*( 7) C 11 0.00004 1.96020 137. RY*( 8) C 11 0.00004 1.93623 138. RY*( 9) C 11 0.00000 3.92965 139. RY*( 10) C 11 0.00001 1.86221 140. RY*( 1) H 12 0.00087 0.59078 141. RY*( 1) H 13 0.00091 0.61425 142. RY*( 1) H 14 0.00096 0.76207 143. RY*( 1) H 15 0.00076 0.75884 144. BD*( 1)Ni 1 -Cl 2 0.01911 0.19466 145. BD*( 1)Ni 1 -Cl 3 0.01911 0.19466 146. BD*( 1)Ni 1 - P 4 0.03169 0.21323 147. BD*( 1)Ni 1 - P 6 0.03169 0.21323 148. BD*( 1) P 4 - H 5 0.01648 0.20567 149. BD*( 1) P 4 - C 11 0.01646 0.12433 150. BD*( 1) P 4 - H 15 0.01446 0.21069 151. BD*( 1) P 6 - H 7 0.01446 0.21069 152. BD*( 1) P 6 - C 8 0.01646 0.12433 153. BD*( 1) P 6 - H 14 0.01648 0.20567 154. BD*( 1) C 8 - H 9 0.00695 0.41611 155. BD*( 1) C 8 - H 10 0.00546 0.40305 156. BD*( 1) C 8 - C 11 0.00710 0.29846 157. BD*( 1) C 11 - H 12 0.00695 0.41611 158. BD*( 1) C 11 - H 13 0.00546 0.40305 ------------------------------- Total Lewis 56.72084 ( 99.5103%) Valence non-Lewis 0.22831 ( 0.4005%) Rydberg non-Lewis 0.05085 ( 0.0892%) ------------------------------- Total unit 1 57.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ni 1 S Cor( 1S) 1.00000 -271.40174 2 Ni 1 S Cor( 2S) 1.00000 -62.82318 3 Ni 1 S Cor( 3S) 0.99916 -5.50051 4 Ni 1 S Val( 4S) 0.22334 0.00926 5 Ni 1 S Ryd( 6S) 0.00074 0.76308 6 Ni 1 S Ryd( 5S) 0.00036 0.65380 7 Ni 1 S Ryd( 7S) 0.00000 32.49979 8 Ni 1 px Cor( 2p) 1.00000 -31.16529 9 Ni 1 px Cor( 3p) 0.99970 -2.72437 10 Ni 1 px Val( 4p) 0.10830 0.10330 11 Ni 1 px Ryd( 5p) 0.00162 0.23321 12 Ni 1 py Cor( 2p) 1.00000 -31.16407 13 Ni 1 py Cor( 3p) 0.99995 -2.71784 14 Ni 1 py Val( 4p) 0.13465 0.14656 15 Ni 1 py Ryd( 5p) 0.00188 0.26671 16 Ni 1 pz Cor( 2p) 1.00000 -31.16622 17 Ni 1 pz Cor( 3p) 0.99961 -2.72527 18 Ni 1 pz Val( 4p) 0.11198 0.11958 19 Ni 1 pz Ryd( 5p) 0.00217 0.28272 20 Ni 1 dxy Val( 3d) 0.98723 -0.29955 21 Ni 1 dxy Ryd( 4d) 0.00010 1.82369 22 Ni 1 dxz Val( 3d) 0.15972 -0.11385 23 Ni 1 dxz Ryd( 4d) 0.00049 1.95665 24 Ni 1 dyz Val( 3d) 0.96505 -0.29642 25 Ni 1 dyz Ryd( 4d) 0.00015 1.88551 26 Ni 1 dx2y2 Val( 3d) 0.39204 -0.16117 27 Ni 1 dx2y2 Ryd( 4d) 0.00057 1.95239 28 Ni 1 dz2 Val( 3d) 0.76965 -0.25496 29 Ni 1 dz2 Ryd( 4d) 0.00024 1.87018 30 Ni 1 f(0) Ryd( 4f) 0.00005 2.32678 31 Ni 1 f(C1) Ryd( 4f) 0.00004 2.35588 32 Ni 1 f(S1) Ryd( 4f) 0.00005 2.32041 33 Ni 1 f(C2) Ryd( 4f) 0.00012 2.40295 34 Ni 1 f(S2) Ryd( 4f) 0.00002 2.32663 35 Ni 1 f(C3) Ryd( 4f) 0.00005 2.33115 36 Ni 1 f(S3) Ryd( 4f) 0.00008 2.35201 37 Cl 2 S Cor( 1S) 1.00000 -100.33132 38 Cl 2 S Cor( 2S) 0.99992 -10.16838 39 Cl 2 S Val( 3S) 0.94982 -1.02171 40 Cl 2 S Ryd( 4S) 0.00079 0.77048 41 Cl 2 S Ryd( 5S) 0.00000 4.32539 42 Cl 2 px Cor( 2p) 0.99999 -7.13940 43 Cl 2 px Val( 3p) 0.95967 -0.26164 44 Cl 2 px Ryd( 4p) 0.00026 0.58028 45 Cl 2 py Cor( 2p) 0.99996 -7.14180 46 Cl 2 py Val( 3p) 0.89509 -0.27596 47 Cl 2 py Ryd( 4p) 0.00018 0.59289 48 Cl 2 pz Cor( 2p) 0.99997 -7.13987 49 Cl 2 pz Val( 3p) 0.92277 -0.26034 50 Cl 2 pz Ryd( 4p) 0.00026 0.62343 51 Cl 2 dxy Ryd( 3d) 0.00046 0.94366 52 Cl 2 dxz Ryd( 3d) 0.00010 0.94329 53 Cl 2 dyz Ryd( 3d) 0.00093 0.98038 54 Cl 2 dx2y2 Ryd( 3d) 0.00106 0.99270 55 Cl 2 dz2 Ryd( 3d) 0.00039 0.95037 56 Cl 3 S Cor( 1S) 1.00000 -100.33132 57 Cl 3 S Cor( 2S) 0.99992 -10.16838 58 Cl 3 S Val( 3S) 0.94982 -1.02171 59 Cl 3 S Ryd( 4S) 0.00079 0.77048 60 Cl 3 S Ryd( 5S) 0.00000 4.32539 61 Cl 3 px Cor( 2p) 0.99999 -7.13940 62 Cl 3 px Val( 3p) 0.95967 -0.26164 63 Cl 3 px Ryd( 4p) 0.00026 0.58028 64 Cl 3 py Cor( 2p) 0.99996 -7.14180 65 Cl 3 py Val( 3p) 0.89509 -0.27596 66 Cl 3 py Ryd( 4p) 0.00018 0.59289 67 Cl 3 pz Cor( 2p) 0.99997 -7.13987 68 Cl 3 pz Val( 3p) 0.92277 -0.26034 69 Cl 3 pz Ryd( 4p) 0.00026 0.62343 70 Cl 3 dxy Ryd( 3d) 0.00046 0.94366 71 Cl 3 dxz Ryd( 3d) 0.00010 0.94329 72 Cl 3 dyz Ryd( 3d) 0.00093 0.98038 73 Cl 3 dx2y2 Ryd( 3d) 0.00106 0.99270 74 Cl 3 dz2 Ryd( 3d) 0.00039 0.95037 75 P 4 S Cor( 1S) 1.00000 -76.36773 76 P 4 S Cor( 2S) 0.99919 -7.19480 77 P 4 S Val( 3S) 0.68915 -0.53032 78 P 4 S Ryd( 4S) 0.00248 0.59481 79 P 4 S Ryd( 5S) 0.00000 3.36490 80 P 4 px Cor( 2p) 0.99989 -4.76635 81 P 4 px Val( 3p) 0.52649 -0.15866 82 P 4 px Ryd( 4p) 0.00422 0.30698 83 P 4 py Cor( 2p) 0.99993 -4.76763 84 P 4 py Val( 3p) 0.48775 -0.14791 85 P 4 py Ryd( 4p) 0.00549 0.36018 86 P 4 pz Cor( 2p) 0.99986 -4.76460 87 P 4 pz Val( 3p) 0.53206 -0.16981 88 P 4 pz Ryd( 4p) 0.00330 0.33007 89 P 4 dxy Ryd( 3d) 0.00657 0.85447 90 P 4 dxz Ryd( 3d) 0.00252 0.90291 91 P 4 dyz Ryd( 3d) 0.00172 0.76947 92 P 4 dx2y2 Ryd( 3d) 0.00124 0.75906 93 P 4 dz2 Ryd( 3d) 0.00403 0.85132 94 H 5 S Val( 1S) 0.48474 -0.14518 95 H 5 S Ryd( 2S) 0.00099 0.76508 96 P 6 S Cor( 1S) 1.00000 -76.36773 97 P 6 S Cor( 2S) 0.99919 -7.19480 98 P 6 S Val( 3S) 0.68915 -0.53032 99 P 6 S Ryd( 4S) 0.00248 0.59481 100 P 6 S Ryd( 5S) 0.00000 3.36490 101 P 6 px Cor( 2p) 0.99989 -4.76635 102 P 6 px Val( 3p) 0.52649 -0.15866 103 P 6 px Ryd( 4p) 0.00422 0.30698 104 P 6 py Cor( 2p) 0.99993 -4.76763 105 P 6 py Val( 3p) 0.48775 -0.14791 106 P 6 py Ryd( 4p) 0.00549 0.36018 107 P 6 pz Cor( 2p) 0.99986 -4.76460 108 P 6 pz Val( 3p) 0.53206 -0.16981 109 P 6 pz Ryd( 4p) 0.00330 0.33007 110 P 6 dxy Ryd( 3d) 0.00657 0.85447 111 P 6 dxz Ryd( 3d) 0.00252 0.90291 112 P 6 dyz Ryd( 3d) 0.00172 0.76947 113 P 6 dx2y2 Ryd( 3d) 0.00124 0.75906 114 P 6 dz2 Ryd( 3d) 0.00403 0.85132 115 H 7 S Val( 1S) 0.47938 -0.14127 116 H 7 S Ryd( 2S) 0.00082 0.76137 117 C 8 S Cor( 1S) 0.99968 -10.13041 118 C 8 S Val( 2S) 0.56492 -0.36853 119 C 8 S Ryd( 3S) 0.00128 1.20960 120 C 8 S Ryd( 4S) 0.00001 4.15427 121 C 8 px Val( 2p) 0.56817 -0.17278 122 C 8 px Ryd( 3p) 0.00109 0.61943 123 C 8 py Val( 2p) 0.61913 -0.16095 124 C 8 py Ryd( 3p) 0.00096 0.60238 125 C 8 pz Val( 2p) 0.62008 -0.19692 126 C 8 pz Ryd( 3p) 0.00162 0.66140 127 C 8 dxy Ryd( 3d) 0.00023 1.99312 128 C 8 dxz Ryd( 3d) 0.00060 2.02134 129 C 8 dyz Ryd( 3d) 0.00012 1.77162 130 C 8 dx2y2 Ryd( 3d) 0.00048 2.02204 131 C 8 dz2 Ryd( 3d) 0.00046 2.01688 132 H 9 S Val( 1S) 0.36218 0.05647 133 H 9 S Ryd( 2S) 0.00086 0.59323 134 H 10 S Val( 1S) 0.36431 0.04695 135 H 10 S Ryd( 2S) 0.00089 0.61594 136 C 11 S Cor( 1S) 0.99968 -10.13041 137 C 11 S Val( 2S) 0.56492 -0.36853 138 C 11 S Ryd( 3S) 0.00128 1.20960 139 C 11 S Ryd( 4S) 0.00001 4.15427 140 C 11 px Val( 2p) 0.56817 -0.17278 141 C 11 px Ryd( 3p) 0.00109 0.61943 142 C 11 py Val( 2p) 0.61913 -0.16095 143 C 11 py Ryd( 3p) 0.00096 0.60238 144 C 11 pz Val( 2p) 0.62008 -0.19692 145 C 11 pz Ryd( 3p) 0.00162 0.66140 146 C 11 dxy Ryd( 3d) 0.00023 1.99312 147 C 11 dxz Ryd( 3d) 0.00060 2.02134 148 C 11 dyz Ryd( 3d) 0.00012 1.77162 149 C 11 dx2y2 Ryd( 3d) 0.00048 2.02204 150 C 11 dz2 Ryd( 3d) 0.00046 2.01688 151 H 12 S Val( 1S) 0.36218 0.05647 152 H 12 S Ryd( 2S) 0.00086 0.59323 153 H 13 S Val( 1S) 0.36431 0.04695 154 H 13 S Ryd( 2S) 0.00089 0.61594 155 H 14 S Val( 1S) 0.48474 -0.14518 156 H 14 S Ryd( 2S) 0.00099 0.76508 157 H 15 S Val( 1S) 0.47938 -0.14127 158 H 15 S Ryd( 2S) 0.00082 0.76137 WARNING: Population inversion found on atom Ni 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 1.14092 8.99841 3.85195 0.00872 12.85908 Cl 2 -0.23162 4.99984 3.72734 0.00444 8.73162 Cl 3 -0.23162 4.99984 3.72734 0.00444 8.73162 P 4 0.23412 4.99886 2.23545 0.03156 7.26588 H 5 0.01428 0.00000 0.48474 0.00099 0.48572 P 6 0.23412 4.99886 2.23545 0.03156 7.26588 H 7 0.01981 0.00000 0.47938 0.00082 0.48019 C 8 -0.37882 0.99968 2.37229 0.00684 3.37882 H 9 0.13696 0.00000 0.36218 0.00086 0.36304 H 10 0.13481 0.00000 0.36431 0.00089 0.36519 C 11 -0.37882 0.99968 2.37229 0.00684 3.37882 H 12 0.13696 0.00000 0.36218 0.00086 0.36304 H 13 0.13481 0.00000 0.36431 0.00089 0.36519 H 14 0.01428 0.00000 0.48474 0.00099 0.48572 H 15 0.01981 0.00000 0.47938 0.00082 0.48019 ======================================================================= * Total * 1.00000 30.99516 23.90334 0.10150 55.00000 Natural Population -------------------------------------------------------- Core 30.99516 ( 99.9844% of 31) Valence 23.90334 ( 99.5972% of 24) Natural Minimal Basis 54.89850 ( 99.8154% of 55) Natural Rydberg Basis 0.10150 ( 0.1846% of 55) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ni 1 [core]4S( 0.22)3d( 3.27)4p( 0.35)5p( 0.01) Cl 2 [core]3S( 0.95)3p( 2.78) Cl 3 [core]3S( 0.95)3p( 2.78) P 4 [core]3S( 0.69)3p( 1.55)3d( 0.02)4p( 0.01) H 5 1S( 0.48) P 6 [core]3S( 0.69)3p( 1.55)3d( 0.02)4p( 0.01) H 7 1S( 0.48) C 8 [core]2S( 0.56)2p( 1.81) H 9 1S( 0.36) H 10 1S( 0.36) C 11 [core]2S( 0.56)2p( 1.81) H 12 1S( 0.36) H 13 1S( 0.36) H 14 1S( 0.48) H 15 1S( 0.48) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 54.59827 0.40173 31 15 0 9 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 30.99515 ( 99.984% of 31) Valence Lewis 23.60312 ( 98.346% of 24) ================== ============================ Total Lewis 54.59827 ( 99.270% of 55) ----------------------------------------------------- Valence non-Lewis 0.35152 ( 0.639% of 55) Rydberg non-Lewis 0.05021 ( 0.091% of 55) ================== ============================ Total non-Lewis 0.40173 ( 0.730% of 55) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98897) BD ( 1)Ni 1 -Cl 2 ( 16.71%) 0.4088*Ni 1 s( 20.08%)p 2.53( 50.70%)d 1.45( 29.18%) f 0.00( 0.04%) 0.0000 0.0000 -0.0006 0.4480 -0.0069 0.0061 -0.0003 0.0000 0.0000 -0.0002 0.0008 0.0000 0.0004 -0.7003 0.0408 0.0000 -0.0002 -0.1220 0.0089 0.0112 0.0004 -0.0111 0.0002 -0.0868 -0.0064 0.4667 0.0313 0.2548 0.0171 0.0072 0.0002 0.0060 0.0093 0.0000 0.0003 0.0157 ( 83.29%) 0.9126*Cl 2 s( 21.20%)p 3.71( 78.61%)d 0.01( 0.19%) 0.0000 -0.0001 -0.4604 -0.0057 0.0000 0.0000 -0.0010 0.0001 0.0001 0.7410 -0.0100 0.0000 0.4867 0.0038 -0.0001 0.0001 -0.0303 0.0297 0.0082 2. (0.98897) BD ( 1)Ni 1 -Cl 3 ( 16.71%) 0.4088*Ni 1 s( 20.08%)p 2.53( 50.70%)d 1.45( 29.18%) f 0.00( 0.04%) 0.0000 0.0000 0.0006 -0.4480 0.0069 -0.0061 0.0003 0.0000 0.0000 -0.0002 0.0008 0.0000 0.0004 -0.7003 0.0408 0.0000 0.0002 0.1220 -0.0089 -0.0112 -0.0004 -0.0111 0.0002 -0.0868 -0.0064 -0.4667 -0.0313 -0.2548 -0.0171 -0.0072 0.0002 0.0060 -0.0093 0.0000 0.0003 0.0157 ( 83.29%) 0.9126*Cl 3 s( 21.20%)p 3.71( 78.61%)d 0.01( 0.19%) 0.0000 0.0001 0.4604 0.0057 0.0000 0.0000 -0.0010 0.0001 0.0001 0.7410 -0.0100 0.0000 -0.4867 -0.0038 0.0001 0.0001 -0.0303 -0.0297 -0.0082 3. (0.98514) BD ( 1)Ni 1 - P 4 ( 19.81%) 0.4451*Ni 1 s( 25.33%)p 1.21( 30.68%)d 1.74( 43.97%) f 0.00( 0.01%) 0.0000 0.0000 0.0001 -0.5030 -0.0173 0.0063 -0.0004 0.0000 -0.0001 -0.4178 0.0283 0.0000 0.0000 -0.0103 0.0003 0.0000 0.0003 -0.3610 0.0320 0.0115 0.0009 0.5686 0.0329 0.0118 0.0008 0.2958 0.0172 0.1647 0.0122 0.0008 -0.0076 -0.0001 -0.0070 -0.0006 -0.0036 -0.0003 ( 80.19%) 0.8955* P 4 s( 32.44%)p 2.08( 67.44%)d 0.00( 0.12%) 0.0000 0.0001 0.5681 0.0415 0.0000 0.0000 0.4712 -0.0477 0.0000 0.0248 -0.0031 0.0001 0.6695 -0.0343 0.0008 0.0294 0.0009 0.0156 0.0100 4. (0.98514) BD ( 1)Ni 1 - P 6 ( 19.81%) 0.4451*Ni 1 s( 25.33%)p 1.21( 30.68%)d 1.74( 43.97%) f 0.00( 0.01%) 0.0000 0.0000 0.0001 -0.5030 -0.0173 0.0063 -0.0004 0.0000 0.0001 0.4178 -0.0283 0.0000 0.0000 0.0103 -0.0003 0.0000 0.0003 -0.3610 0.0320 0.0115 0.0009 -0.5686 -0.0329 -0.0118 -0.0008 0.2958 0.0172 0.1647 0.0122 0.0008 0.0076 0.0001 -0.0070 -0.0006 0.0036 0.0003 ( 80.19%) 0.8955* P 6 s( 32.44%)p 2.08( 67.44%)d 0.00( 0.12%) 0.0000 0.0001 0.5681 0.0415 0.0000 0.0000 -0.4712 0.0477 0.0000 -0.0248 0.0031 0.0001 0.6695 -0.0343 0.0008 -0.0294 -0.0009 0.0156 0.0100 5. (0.99277) BD ( 1) P 4 - H 5 ( 52.19%) 0.7224* P 4 s( 22.36%)p 3.43( 76.77%)d 0.04( 0.87%) 0.0000 -0.0005 0.4726 -0.0167 0.0007 -0.0002 -0.4141 -0.0185 -0.0001 0.7584 0.0434 -0.0002 -0.1366 0.0113 -0.0693 0.0196 -0.0339 -0.0317 -0.0368 ( 47.81%) 0.6914* H 5 s(100.00%) 1.0000 0.0069 6. (0.99176) BD ( 1) P 4 - C 11 ( 39.56%) 0.6289* P 4 s( 22.10%)p 3.49( 77.13%)d 0.03( 0.77%) 0.0000 -0.0002 0.4690 -0.0317 -0.0007 -0.0002 0.4732 0.0159 0.0000 -0.1582 -0.0145 -0.0003 -0.7219 -0.0275 -0.0112 -0.0611 0.0220 0.0123 0.0569 ( 60.44%) 0.7775* C 11 s( 22.77%)p 3.39( 77.16%)d 0.00( 0.07%) 0.0001 0.4765 0.0250 -0.0011 -0.4558 -0.0026 0.1707 -0.0102 0.7306 -0.0288 -0.0039 -0.0189 0.0076 0.0042 0.0161 7. (0.99248) BD ( 1) P 4 - H 15 ( 52.58%) 0.7252* P 4 s( 23.25%)p 3.26( 75.90%)d 0.04( 0.85%) 0.0000 -0.0005 0.4816 -0.0238 0.0008 -0.0002 -0.6099 -0.0221 0.0001 -0.6191 -0.0305 -0.0002 0.0443 0.0184 0.0794 0.0068 0.0088 0.0083 -0.0449 ( 47.42%) 0.6886* H 15 s(100.00%) 1.0000 0.0051 8. (0.99248) BD ( 1) P 6 - H 7 ( 52.58%) 0.7252* P 6 s( 23.25%)p 3.26( 75.90%)d 0.04( 0.85%) 0.0000 -0.0005 0.4816 -0.0238 0.0008 0.0002 0.6099 0.0221 -0.0001 0.6191 0.0305 -0.0002 0.0443 0.0184 0.0794 -0.0068 -0.0088 0.0083 -0.0449 ( 47.42%) 0.6886* H 7 s(100.00%) 1.0000 0.0051 9. (0.99176) BD ( 1) P 6 - C 8 ( 39.56%) 0.6289* P 6 s( 22.10%)p 3.49( 77.13%)d 0.03( 0.77%) 0.0000 -0.0002 0.4690 -0.0317 -0.0007 0.0002 -0.4732 -0.0159 0.0000 0.1582 0.0145 -0.0003 -0.7219 -0.0275 -0.0112 0.0611 -0.0220 0.0123 0.0569 ( 60.44%) 0.7775* C 8 s( 22.77%)p 3.39( 77.16%)d 0.00( 0.07%) 0.0001 0.4765 0.0250 -0.0011 0.4558 0.0026 -0.1707 0.0102 0.7306 -0.0288 -0.0039 0.0189 -0.0076 0.0042 0.0161 10. (0.99277) BD ( 1) P 6 - H 14 ( 52.19%) 0.7224* P 6 s( 22.36%)p 3.43( 76.77%)d 0.04( 0.87%) 0.0000 -0.0005 0.4726 -0.0167 0.0007 0.0002 0.4141 0.0185 0.0001 -0.7584 -0.0434 -0.0002 -0.1366 0.0113 -0.0693 -0.0196 0.0339 -0.0317 -0.0368 ( 47.81%) 0.6914* H 14 s(100.00%) 1.0000 0.0069 11. (0.99119) BD ( 1) C 8 - H 9 ( 63.89%) 0.7993* C 8 s( 25.89%)p 2.86( 74.05%)d 0.00( 0.06%) -0.0001 0.5088 -0.0076 -0.0003 0.4772 -0.0018 -0.2211 0.0121 -0.6810 -0.0052 -0.0067 -0.0184 0.0081 0.0058 0.0102 ( 36.11%) 0.6009* H 9 s(100.00%) 1.0000 0.0038 12. (0.99129) BD ( 1) C 8 - H 10 ( 63.60%) 0.7975* C 8 s( 23.93%)p 3.18( 76.00%)d 0.00( 0.07%) -0.0001 0.4892 -0.0028 -0.0002 -0.1558 0.0086 0.8572 0.0071 -0.0219 -0.0175 -0.0071 0.0001 0.0029 -0.0213 -0.0125 ( 36.40%) 0.6033* H 10 s(100.00%) 1.0000 0.0027 13. (0.99486) BD ( 1) C 8 - C 11 ( 50.00%) 0.7071* C 8 s( 27.39%)p 2.65( 72.57%)d 0.00( 0.04%) 0.0001 0.5229 -0.0212 0.0016 -0.7339 -0.0164 -0.4313 -0.0120 0.0165 -0.0204 0.0152 -0.0027 -0.0032 0.0081 -0.0091 ( 50.00%) 0.7071* C 11 s( 27.39%)p 2.65( 72.57%)d 0.00( 0.04%) 0.0001 0.5229 -0.0212 0.0016 0.7339 0.0164 0.4313 0.0120 0.0165 -0.0204 0.0152 0.0027 0.0032 0.0081 -0.0091 14. (0.99119) BD ( 1) C 11 - H 12 ( 63.89%) 0.7993* C 11 s( 25.89%)p 2.86( 74.05%)d 0.00( 0.06%) 0.0001 -0.5088 0.0076 0.0003 0.4772 -0.0018 -0.2211 0.0121 0.6810 0.0052 0.0067 -0.0184 0.0081 -0.0058 -0.0102 ( 36.11%) 0.6009* H 12 s(100.00%) -1.0000 -0.0038 15. (0.99129) BD ( 1) C 11 - H 13 ( 63.60%) 0.7975* C 11 s( 23.93%)p 3.18( 76.00%)d 0.00( 0.07%) 0.0001 -0.4892 0.0028 0.0002 -0.1558 0.0086 0.8572 0.0071 0.0219 0.0175 0.0071 0.0001 0.0029 0.0213 0.0125 ( 36.40%) 0.6033* H 13 s(100.00%) -1.0000 -0.0027 16. (1.00000) CR ( 1)Ni 1 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 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 17. (1.00000) CR ( 2)Ni 1 s(100.00%) 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 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 0.0000 0.0000 0.0000 18. (0.99915) CR ( 3)Ni 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0006 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.00000) CR ( 4)Ni 1 s( 0.00%)p 1.00(100.00%) 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 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 20. (0.99971) CR ( 5)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.00000) CR ( 6)Ni 1 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 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. (0.99994) CR ( 7)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 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. (1.00000) CR ( 8)Ni 1 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.99960) CR ( 9)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0005 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.00000) CR ( 1)Cl 2 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 26. (0.99992) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 28. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.00000) CR ( 1)Cl 3 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 31. (0.99992) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 33. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.00000) CR ( 1) P 4 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 36. (0.99919) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (0.99989) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (0.99993) CR ( 4) P 4 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.99986) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.00000) CR ( 1) P 6 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 41. (0.99919) CR ( 2) P 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.99989) CR ( 3) P 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.99993) CR ( 4) P 6 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.99986) CR ( 5) P 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (0.99968) CR ( 1) C 8 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 46. (0.99968) CR ( 1) C 11 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 47. (0.98781) LP ( 1)Ni 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0058 0.0021 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0018 0.9996 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0253 -0.0002 -0.0079 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 48. (0.97472) LP ( 2)Ni 1 s( 0.00%)p 1.00( 1.53%)d64.29( 98.47%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0015 0.0000 0.0004 -0.1213 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0230 0.0004 0.9920 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0002 -0.0024 49. (0.97098) LP ( 3)Ni 1 s( 0.03%)p 4.51( 0.16%)d99.99( 99.81%) f 0.04( 0.00%) 0.0000 0.0000 0.0000 0.0177 0.0015 -0.0057 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0386 0.0094 -0.0060 0.0002 0.0000 0.0000 0.0000 0.0000 -0.4993 -0.0020 0.8653 0.0031 -0.0039 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 50. (0.09234) LP*( 4)Ni 1 s( 8.99%)p 7.94( 71.41%)d 2.18( 19.56%) f 0.00( 0.04%) 0.0000 0.0000 0.0000 0.2965 -0.0085 0.0437 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8366 -0.1190 -0.0129 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.3630 -0.0142 -0.2513 -0.0175 0.0070 0.0000 0.0000 0.0174 -0.0001 0.0000 0.0000 51. (0.08113) LP*( 5)Ni 1 s( 0.00%)p 1.00( 66.00%)d 0.51( 33.94%) f 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8032 0.1218 0.0000 0.0000 -0.0109 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5818 0.0276 0.0121 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0003 0.0000 0.0000 -0.0216 0.0002 52. (0.99094) LP ( 1)Cl 2 s( 62.69%)p 0.59( 37.29%)d 0.00( 0.01%) 0.0000 -0.0003 0.7918 0.0011 -0.0002 0.0000 0.0084 0.0000 0.0002 0.5914 -0.0027 0.0001 -0.1522 -0.0023 0.0000 -0.0001 -0.0035 0.0083 0.0053 53. (0.95999) LP ( 2)Cl 2 s( 0.10%)p99.99( 99.87%)d 0.27( 0.03%) 0.0000 0.0000 0.0324 -0.0005 0.0000 -0.0002 -0.9978 -0.0045 0.0000 -0.0157 0.0000 0.0000 0.0524 0.0004 0.0153 0.0068 -0.0006 -0.0004 -0.0006 54. (0.95284) LP ( 3)Cl 2 s( 15.99%)p 5.25( 83.98%)d 0.00( 0.03%) 0.0000 -0.0004 0.3998 -0.0050 0.0002 0.0000 0.0630 0.0005 0.0005 -0.3153 -0.0015 0.0004 0.8582 0.0042 -0.0011 -0.0004 -0.0115 -0.0060 -0.0112 55. (0.99094) LP ( 1)Cl 3 s( 62.69%)p 0.59( 37.29%)d 0.00( 0.01%) 0.0000 -0.0003 0.7918 0.0011 -0.0002 0.0000 -0.0084 0.0000 -0.0002 -0.5914 0.0027 0.0001 -0.1522 -0.0023 0.0000 0.0001 0.0035 0.0083 0.0053 56. (0.95999) LP ( 2)Cl 3 s( 0.10%)p99.99( 99.87%)d 0.27( 0.03%) 0.0000 0.0000 0.0324 -0.0005 0.0000 0.0002 0.9978 0.0045 0.0000 0.0157 0.0000 0.0000 0.0524 0.0004 0.0153 -0.0068 0.0006 -0.0004 -0.0006 57. (0.95284) LP ( 3)Cl 3 s( 15.99%)p 5.25( 83.98%)d 0.00( 0.03%) 0.0000 -0.0004 0.3998 -0.0050 0.0002 0.0000 -0.0630 -0.0005 -0.0005 0.3153 0.0015 0.0004 0.8582 0.0042 -0.0011 0.0004 0.0115 -0.0060 -0.0112 58. (0.00133) RY*( 1)Ni 1 s( 0.00%)p 1.00( 98.69%)d 0.01( 0.75%) f 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0221 0.0000 0.0000 0.0620 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0074 -0.0163 -0.0848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0298 0.0000 0.0000 0.0004 0.0687 59. (0.00069) RY*( 2)Ni 1 s( 77.45%)p 0.26( 20.04%)d 0.02( 1.91%) f 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0191 0.8697 0.1330 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0470 0.4452 -0.0031 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0235 0.0827 -0.0219 0.1057 -0.0290 0.0000 0.0000 -0.0714 -0.0056 0.0000 0.0000 60. (0.00013) RY*( 3)Ni 1 s( 58.27%)p 0.14( 8.36%)d 0.51( 29.81%) f 0.06( 3.56%) 0.0000 0.0000 0.0000 -0.0283 0.0466 0.7614 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0545 -0.2839 0.0051 -0.5229 0.0000 0.0000 0.0000 0.0000 0.0224 0.0811 0.0252 -0.1302 0.0945 0.0000 0.0000 -0.0249 -0.1613 0.0000 0.0000 61. (0.00011) RY*( 4)Ni 1 s( 0.00%)p 1.00( 0.74%)d96.78( 71.93%) f36.77( 27.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0418 0.0000 0.0000 0.0053 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.0024 -0.0059 0.8481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.4979 0.0000 0.0000 0.0131 0.1587 62. (0.00009) RY*( 5)Ni 1 s( 22.48%)p 0.21( 4.78%)d 2.80( 62.95%) f 0.44( 9.79%) 63. (0.00008) RY*( 6)Ni 1 s( 34.41%)p 1.86( 64.13%)d 0.02( 0.72%) f 0.02( 0.74%) 64. (0.00003) RY*( 7)Ni 1 s( 0.00%)p 1.00( 77.08%)d 0.09( 7.00%) f 0.21( 15.92%) 65. (0.00000) RY*( 8)Ni 1 s( 0.00%)p 1.00( 7.57%)d12.20( 92.40%) f 0.00( 0.02%) 66. (0.00001) RY*( 9)Ni 1 s( 1.15%)p 0.19( 0.21%)d 0.02( 0.02%) f86.02( 98.62%) 67. (0.00001) RY*(10)Ni 1 s( 1.58%)p 0.02( 0.04%)d62.45( 98.38%) f 0.00( 0.01%) 68. (0.00001) RY*(11)Ni 1 s( 3.39%)p 0.39( 1.31%)d28.09( 95.30%) f 0.00( 0.00%) 69. (0.00000) RY*(12)Ni 1 s( 1.38%)p 0.13( 0.19%)d 0.06( 0.09%) f71.17( 98.35%) 70. (0.00001) RY*(13)Ni 1 s( 0.00%)p 1.00( 10.56%)d 0.13( 1.38%) f 8.34( 88.07%) 71. (0.00001) RY*(14)Ni 1 s( 0.00%)p 1.00( 1.27%)d20.12( 25.60%) f57.46( 73.13%) 72. (0.00000) RY*(15)Ni 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.01%) 73. (0.00000) RY*(16)Ni 1 s( 0.05%)p 2.02( 0.10%)d99.99( 11.59%) f99.99( 88.26%) 74. (0.00000) RY*(17)Ni 1 s( 0.00%)p 1.00( 1.90%)d 0.17( 0.32%) f51.45( 97.78%) 75. (0.00001) RY*(18)Ni 1 s( 0.00%)p 1.00( 1.16%)d 1.52( 1.77%) f83.66( 97.07%) 76. (0.00107) RY*( 1)Cl 2 s( 65.88%)p 0.03( 2.21%)d 0.48( 31.91%) 0.0000 0.0000 -0.0062 0.8116 0.0030 0.0000 -0.0002 0.0105 0.0000 0.0165 -0.1467 0.0000 0.0051 0.0134 0.0030 0.0054 -0.0479 -0.4380 -0.3534 77. (0.00041) RY*( 2)Cl 2 s( 0.16%)p99.99( 42.27%)d99.99( 57.57%) 0.0000 0.0000 0.0001 0.0377 -0.0133 0.0000 0.0156 -0.6401 0.0000 -0.0011 0.0036 0.0000 0.0014 -0.1129 0.6931 0.3052 0.0110 0.0379 0.0237 78. (0.00027) RY*( 3)Cl 2 s( 9.37%)p 6.80( 63.72%)d 2.87( 26.91%) 0.0000 0.0000 0.0000 0.3055 -0.0178 0.0000 -0.0023 0.0547 0.0000 -0.0052 -0.0334 0.0000 0.0135 -0.7955 -0.1101 -0.0359 0.2966 0.2775 0.3012 79. (0.00014) RY*( 4)Cl 2 s( 17.26%)p 2.65( 45.67%)d 2.15( 37.07%) 0.0000 0.0000 0.0022 0.4014 -0.1072 0.0000 -0.0023 -0.2837 0.0000 -0.0038 0.3348 0.0000 0.0090 0.5138 -0.1811 -0.1300 0.3104 0.3238 0.3460 80. (0.00012) RY*( 5)Cl 2 s( 2.87%)p18.97( 54.43%)d14.88( 42.70%) 0.0000 0.0000 0.0012 0.1632 -0.0454 0.0000 0.0068 0.7053 0.0000 -0.0029 0.1339 0.0000 0.0030 0.1699 0.5015 0.3448 0.0980 0.1494 0.1573 81. (0.00006) RY*( 6)Cl 2 s( 1.14%)p77.23( 87.93%)d 9.60( 10.93%) 82. (0.00001) RY*( 7)Cl 2 s( 0.00%)p 1.00( 0.91%)d99.99( 99.08%) 83. (0.00001) RY*( 8)Cl 2 s( 5.41%)p 0.05( 0.28%)d17.43( 94.32%) 84. (0.00000) RY*( 9)Cl 2 s( 97.82%)p 0.02( 1.91%)d 0.00( 0.27%) 85. (0.00001) RY*(10)Cl 2 s( 0.10%)p 9.56( 0.92%)d99.99( 98.99%) 86. (0.00107) RY*( 1)Cl 3 s( 65.88%)p 0.03( 2.21%)d 0.48( 31.91%) 0.0000 0.0000 -0.0062 0.8116 0.0030 0.0000 0.0002 -0.0105 0.0000 -0.0165 0.1467 0.0000 0.0051 0.0134 0.0030 -0.0054 0.0479 -0.4380 -0.3534 87. (0.00041) RY*( 2)Cl 3 s( 0.16%)p99.99( 42.27%)d99.99( 57.57%) 0.0000 0.0000 0.0001 0.0377 -0.0133 0.0000 -0.0156 0.6401 0.0000 0.0011 -0.0036 0.0000 0.0014 -0.1129 0.6931 -0.3052 -0.0110 0.0379 0.0237 88. (0.00027) RY*( 3)Cl 3 s( 9.37%)p 6.80( 63.72%)d 2.87( 26.91%) 0.0000 0.0000 0.0000 0.3055 -0.0178 0.0000 0.0023 -0.0547 0.0000 0.0052 0.0334 0.0000 0.0135 -0.7955 -0.1101 0.0359 -0.2966 0.2775 0.3012 89. (0.00014) RY*( 4)Cl 3 s( 17.26%)p 2.65( 45.67%)d 2.15( 37.07%) 0.0000 0.0000 0.0022 0.4014 -0.1072 0.0000 0.0023 0.2837 0.0000 0.0038 -0.3348 0.0000 0.0090 0.5138 -0.1811 0.1300 -0.3104 0.3238 0.3460 90. (0.00012) RY*( 5)Cl 3 s( 2.87%)p18.97( 54.43%)d14.88( 42.70%) 0.0000 0.0000 0.0012 0.1632 -0.0454 0.0000 -0.0068 -0.7053 0.0000 0.0029 -0.1339 0.0000 0.0030 0.1699 0.5015 -0.3448 -0.0980 0.1494 0.1573 91. (0.00006) RY*( 6)Cl 3 s( 1.14%)p77.23( 87.93%)d 9.60( 10.93%) 92. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 0.91%)d99.99( 99.08%) 93. (0.00001) RY*( 8)Cl 3 s( 5.41%)p 0.05( 0.28%)d17.43( 94.32%) 94. (0.00000) RY*( 9)Cl 3 s( 97.82%)p 0.02( 1.91%)d 0.00( 0.27%) 95. (0.00001) RY*(10)Cl 3 s( 0.10%)p 9.56( 0.92%)d99.99( 98.99%) 96. (0.00618) RY*( 1) P 4 s( 0.01%)p 1.00( 71.91%)d 0.39( 28.09%) 0.0000 0.0000 -0.0046 0.0065 0.0012 0.0000 -0.0034 -0.0669 0.0000 0.1006 -0.8390 0.0000 -0.0053 0.0234 0.4045 -0.0408 0.3376 0.0390 -0.0056 97. (0.00489) RY*( 2) P 4 s( 0.45%)p99.99( 73.32%)d58.84( 26.23%) 0.0000 0.0000 -0.0130 0.0652 0.0060 0.0000 0.0680 -0.5561 0.0000 -0.0109 0.0394 0.0000 -0.0507 0.6443 -0.0070 0.1633 -0.0524 0.1530 -0.4576 98. (0.00145) RY*( 3) P 4 s( 2.47%)p 4.64( 11.43%)d34.92( 86.10%) 0.0000 0.0000 -0.0055 0.1569 -0.0042 0.0000 -0.0244 -0.2280 0.0000 -0.0672 -0.2356 0.0000 -0.0070 -0.0407 -0.7047 0.2422 0.3147 -0.4335 0.1370 99. (0.00119) RY*( 4) P 4 s( 7.84%)p 3.72( 29.20%)d 8.02( 62.95%) 0.0000 0.0000 -0.0145 0.2788 0.0223 0.0000 -0.0326 -0.5014 0.0000 0.0192 0.1603 0.0000 -0.0450 -0.1070 0.3807 0.3069 -0.1096 -0.0461 0.6134 100. (0.00042) RY*( 5) P 4 s( 56.96%)p 0.48( 27.56%)d 0.27( 15.48%) 0.0000 0.0000 0.0289 0.7540 0.0173 0.0000 -0.0235 0.4328 0.0000 -0.0069 -0.1254 0.0000 -0.0244 0.2671 -0.1284 0.1201 -0.1230 0.3114 0.1087 101. (0.00026) RY*( 6) P 4 s( 9.88%)p 1.90( 18.81%)d 7.22( 71.30%) 0.0000 0.0000 0.0074 0.3142 0.0048 0.0000 -0.0021 0.0551 0.0000 0.0235 0.4286 0.0000 -0.0052 0.0287 0.2537 -0.1754 0.7525 -0.1673 -0.1539 102. (0.00022) RY*( 7) P 4 s( 7.17%)p 0.99( 7.11%)d11.95( 85.72%) 0.0000 0.0000 -0.0012 0.2645 -0.0421 0.0000 -0.0183 -0.2136 0.0000 -0.0038 -0.0836 0.0000 0.0310 0.1310 -0.0304 -0.8089 -0.2836 -0.3339 0.1006 103. (0.00008) RY*( 8) P 4 s( 14.55%)p 2.14( 31.15%)d 3.73( 54.30%) 104. (0.00004) RY*( 9) P 4 s( 1.36%)p23.76( 32.22%)d48.99( 66.42%) 105. (0.00000) RY*(10) P 4 s( 99.16%)p 0.00( 0.05%)d 0.01( 0.79%) 106. (0.00101) RY*( 1) H 5 s(100.00%) -0.0069 1.0000 107. (0.00618) RY*( 1) P 6 s( 0.01%)p 1.00( 71.91%)d 0.39( 28.09%) 0.0000 0.0000 -0.0046 0.0065 0.0012 0.0000 0.0034 0.0669 0.0000 -0.1006 0.8390 0.0000 -0.0053 0.0234 0.4045 0.0408 -0.3376 0.0390 -0.0056 108. (0.00489) RY*( 2) P 6 s( 0.45%)p99.99( 73.32%)d58.84( 26.23%) 0.0000 0.0000 -0.0130 0.0652 0.0060 0.0000 -0.0680 0.5561 0.0000 0.0109 -0.0394 0.0000 -0.0507 0.6443 -0.0070 -0.1633 0.0524 0.1530 -0.4576 109. (0.00145) RY*( 3) P 6 s( 2.47%)p 4.64( 11.43%)d34.92( 86.10%) 0.0000 0.0000 -0.0055 0.1569 -0.0042 0.0000 0.0244 0.2280 0.0000 0.0672 0.2356 0.0000 -0.0070 -0.0407 -0.7047 -0.2422 -0.3147 -0.4335 0.1370 110. (0.00119) RY*( 4) P 6 s( 7.84%)p 3.72( 29.20%)d 8.02( 62.95%) 0.0000 0.0000 -0.0145 0.2788 0.0223 0.0000 0.0326 0.5014 0.0000 -0.0192 -0.1603 0.0000 -0.0450 -0.1070 0.3807 -0.3069 0.1096 -0.0461 0.6134 111. (0.00042) RY*( 5) P 6 s( 56.96%)p 0.48( 27.56%)d 0.27( 15.48%) 0.0000 0.0000 0.0289 0.7540 0.0173 0.0000 0.0235 -0.4328 0.0000 0.0069 0.1254 0.0000 -0.0244 0.2671 -0.1284 -0.1201 0.1230 0.3114 0.1087 112. (0.00026) RY*( 6) P 6 s( 9.88%)p 1.90( 18.81%)d 7.22( 71.30%) 0.0000 0.0000 0.0074 0.3142 0.0048 0.0000 0.0021 -0.0551 0.0000 -0.0235 -0.4286 0.0000 -0.0052 0.0287 0.2537 0.1754 -0.7525 -0.1673 -0.1539 113. (0.00022) RY*( 7) P 6 s( 7.17%)p 0.99( 7.11%)d11.95( 85.72%) 0.0000 0.0000 -0.0012 0.2645 -0.0421 0.0000 0.0183 0.2136 0.0000 0.0038 0.0836 0.0000 0.0310 0.1310 -0.0304 0.8089 0.2836 -0.3339 0.1006 114. (0.00008) RY*( 8) P 6 s( 14.55%)p 2.14( 31.15%)d 3.73( 54.30%) 115. (0.00004) RY*( 9) P 6 s( 1.36%)p23.76( 32.22%)d48.99( 66.42%) 116. (0.00000) RY*(10) P 6 s( 99.16%)p 0.00( 0.05%)d 0.01( 0.79%) 117. (0.00083) RY*( 1) H 7 s(100.00%) -0.0051 1.0000 118. (0.00134) RY*( 1) C 8 s( 7.94%)p10.61( 84.23%)d 0.99( 7.83%) 0.0000 -0.0037 0.2817 -0.0044 -0.0136 -0.7399 0.0119 0.5375 -0.0027 0.0746 -0.0788 -0.0292 -0.0170 0.2028 0.1727 119. (0.00093) RY*( 2) C 8 s( 15.47%)p 4.71( 72.90%)d 0.75( 11.63%) 0.0000 -0.0272 0.3917 0.0223 -0.0063 -0.0360 -0.0020 -0.1110 -0.0323 -0.8452 -0.0044 0.3343 0.0506 -0.0387 0.0215 120. (0.00054) RY*( 3) C 8 s( 20.26%)p 3.40( 68.95%)d 0.53( 10.78%) 0.0000 0.0158 0.4474 0.0466 0.0058 -0.3689 0.0024 -0.6857 -0.0039 0.2884 0.0346 -0.0911 -0.0724 -0.3013 0.0483 121. (0.00039) RY*( 4) C 8 s( 52.66%)p 0.83( 43.69%)d 0.07( 3.65%) 0.0000 0.0096 0.7240 0.0474 -0.0295 0.5353 -0.0134 0.3276 -0.0110 0.2048 -0.0109 -0.1639 -0.0794 -0.0512 0.0240 122. (0.00009) RY*( 5) C 8 s( 1.93%)p 5.88( 11.33%)d45.02( 86.75%) 123. (0.00007) RY*( 6) C 8 s( 1.75%)p 1.39( 2.44%)d54.71( 95.81%) 124. (0.00004) RY*( 7) C 8 s( 3.83%)p 3.16( 12.12%)d21.94( 84.05%) 125. (0.00004) RY*( 8) C 8 s( 0.81%)p 3.92( 3.16%)d99.99( 96.04%) 126. (0.00000) RY*( 9) C 8 s( 94.97%)p 0.01( 0.90%)d 0.04( 4.13%) 127. (0.00000) RY*(10) C 8 s( 0.41%)p 1.18( 0.49%)d99.99( 99.10%) 128. (0.00087) RY*( 1) H 9 s(100.00%) -0.0038 1.0000 129. (0.00089) RY*( 1) H 10 s(100.00%) -0.0027 1.0000 130. (0.00134) RY*( 1) C 11 s( 7.94%)p10.61( 84.23%)d 0.99( 7.83%) 0.0000 -0.0037 0.2817 -0.0044 0.0136 0.7399 -0.0119 -0.5375 -0.0027 0.0746 -0.0788 0.0292 0.0170 0.2028 0.1727 131. (0.00093) RY*( 2) C 11 s( 15.47%)p 4.71( 72.90%)d 0.75( 11.63%) 0.0000 -0.0272 0.3917 0.0223 0.0063 0.0360 0.0020 0.1110 -0.0323 -0.8452 -0.0044 -0.3343 -0.0506 -0.0387 0.0215 132. (0.00054) RY*( 3) C 11 s( 20.26%)p 3.40( 68.95%)d 0.53( 10.78%) 0.0000 0.0158 0.4474 0.0466 -0.0058 0.3689 -0.0024 0.6857 -0.0039 0.2884 0.0346 0.0911 0.0724 -0.3013 0.0483 133. (0.00039) RY*( 4) C 11 s( 52.66%)p 0.83( 43.69%)d 0.07( 3.65%) 0.0000 0.0096 0.7240 0.0474 0.0295 -0.5353 0.0134 -0.3276 -0.0110 0.2048 -0.0109 0.1639 0.0794 -0.0512 0.0240 134. (0.00009) RY*( 5) C 11 s( 1.93%)p 5.88( 11.33%)d45.02( 86.75%) 135. (0.00007) RY*( 6) C 11 s( 1.75%)p 1.39( 2.44%)d54.71( 95.81%) 136. (0.00004) RY*( 7) C 11 s( 3.83%)p 3.16( 12.12%)d21.94( 84.05%) 137. (0.00004) RY*( 8) C 11 s( 0.81%)p 3.92( 3.16%)d99.99( 96.04%) 138. (0.00000) RY*( 9) C 11 s( 94.97%)p 0.01( 0.90%)d 0.04( 4.13%) 139. (0.00000) RY*(10) C 11 s( 0.41%)p 1.18( 0.49%)d99.99( 99.10%) 140. (0.00087) RY*( 1) H 12 s(100.00%) -0.0038 1.0000 141. (0.00089) RY*( 1) H 13 s(100.00%) -0.0027 1.0000 142. (0.00101) RY*( 1) H 14 s(100.00%) -0.0069 1.0000 143. (0.00083) RY*( 1) H 15 s(100.00%) -0.0051 1.0000 144. (0.01345) BD*( 1)Ni 1 -Cl 2 ( 83.29%) 0.9126*Ni 1 s( 20.08%)p 2.53( 50.70%)d 1.45( 29.18%) f 0.00( 0.04%) 0.0000 0.0000 -0.0006 0.4480 -0.0069 0.0061 -0.0003 0.0000 0.0000 -0.0002 0.0008 0.0000 0.0004 -0.7003 0.0408 0.0000 -0.0002 -0.1220 0.0089 0.0112 0.0004 -0.0111 0.0002 -0.0868 -0.0064 0.4667 0.0313 0.2548 0.0171 0.0072 0.0002 0.0060 0.0093 0.0000 0.0003 0.0157 ( 16.71%) -0.4088*Cl 2 s( 21.20%)p 3.71( 78.61%)d 0.01( 0.19%) 0.0000 -0.0001 -0.4604 -0.0057 0.0000 0.0000 -0.0010 0.0001 0.0001 0.7410 -0.0100 0.0000 0.4867 0.0038 -0.0001 0.0001 -0.0303 0.0297 0.0082 145. (0.01345) BD*( 1)Ni 1 -Cl 3 ( 83.29%) 0.9126*Ni 1 s( 20.08%)p 2.53( 50.70%)d 1.45( 29.18%) f 0.00( 0.04%) 0.0000 0.0000 0.0006 -0.4480 0.0069 -0.0061 0.0003 0.0000 0.0000 -0.0002 0.0008 0.0000 0.0004 -0.7003 0.0408 0.0000 0.0002 0.1220 -0.0089 -0.0112 -0.0004 -0.0111 0.0002 -0.0868 -0.0064 -0.4667 -0.0313 -0.2548 -0.0171 -0.0072 0.0002 0.0060 -0.0093 0.0000 0.0003 0.0157 ( 16.71%) -0.4088*Cl 3 s( 21.20%)p 3.71( 78.61%)d 0.01( 0.19%) 0.0000 0.0001 0.4604 0.0057 0.0000 0.0000 -0.0010 0.0001 0.0001 0.7410 -0.0100 0.0000 -0.4867 -0.0038 0.0001 0.0001 -0.0303 -0.0297 -0.0082 146. (0.00491) BD*( 1)Ni 1 - P 4 ( 80.19%) 0.8955*Ni 1 s( 25.33%)p 1.21( 30.68%)d 1.74( 43.97%) f 0.00( 0.01%) 0.0000 0.0000 0.0001 -0.5030 -0.0173 0.0063 -0.0004 0.0000 -0.0001 -0.4178 0.0283 0.0000 0.0000 -0.0103 0.0003 0.0000 0.0003 -0.3610 0.0320 0.0115 0.0009 0.5686 0.0329 0.0118 0.0008 0.2958 0.0172 0.1647 0.0122 0.0008 -0.0076 -0.0001 -0.0070 -0.0006 -0.0036 -0.0003 ( 19.81%) -0.4451* P 4 s( 32.44%)p 2.08( 67.44%)d 0.00( 0.12%) 0.0000 0.0001 0.5681 0.0415 0.0000 0.0000 0.4712 -0.0477 0.0000 0.0248 -0.0031 0.0001 0.6695 -0.0343 0.0008 0.0294 0.0009 0.0156 0.0100 147. (0.00491) BD*( 1)Ni 1 - P 6 ( 80.19%) 0.8955*Ni 1 s( 25.33%)p 1.21( 30.68%)d 1.74( 43.97%) f 0.00( 0.01%) 0.0000 0.0000 0.0001 -0.5030 -0.0173 0.0063 -0.0004 0.0000 0.0001 0.4178 -0.0283 0.0000 0.0000 0.0103 -0.0003 0.0000 0.0003 -0.3610 0.0320 0.0115 0.0009 -0.5686 -0.0329 -0.0118 -0.0008 0.2958 0.0172 0.1647 0.0122 0.0008 0.0076 0.0001 -0.0070 -0.0006 0.0036 0.0003 ( 19.81%) -0.4451* P 6 s( 32.44%)p 2.08( 67.44%)d 0.00( 0.12%) 0.0000 0.0001 0.5681 0.0415 0.0000 0.0000 -0.4712 0.0477 0.0000 -0.0248 0.0031 0.0001 0.6695 -0.0343 0.0008 -0.0294 -0.0009 0.0156 0.0100 148. (0.01931) BD*( 1) P 4 - H 5 ( 47.81%) 0.6914* P 4 s( 22.36%)p 3.43( 76.77%)d 0.04( 0.87%) 0.0000 0.0005 -0.4726 0.0167 -0.0007 0.0002 0.4141 0.0185 0.0001 -0.7584 -0.0434 0.0002 0.1366 -0.0113 0.0693 -0.0196 0.0339 0.0317 0.0368 ( 52.19%) -0.7224* H 5 s(100.00%) -1.0000 -0.0069 149. (0.01964) BD*( 1) P 4 - C 11 ( 60.44%) 0.7775* P 4 s( 22.10%)p 3.49( 77.13%)d 0.03( 0.77%) 0.0000 -0.0002 0.4690 -0.0317 -0.0007 -0.0002 0.4732 0.0159 0.0000 -0.1582 -0.0145 -0.0003 -0.7219 -0.0275 -0.0112 -0.0611 0.0220 0.0123 0.0569 ( 39.56%) -0.6289* C 11 s( 22.77%)p 3.39( 77.16%)d 0.00( 0.07%) 0.0001 0.4765 0.0250 -0.0011 -0.4558 -0.0026 0.1707 -0.0102 0.7306 -0.0288 -0.0039 -0.0189 0.0076 0.0042 0.0161 150. (0.01669) BD*( 1) P 4 - H 15 ( 47.42%) 0.6886* P 4 s( 23.25%)p 3.26( 75.90%)d 0.04( 0.85%) 0.0000 0.0005 -0.4816 0.0238 -0.0008 0.0002 0.6099 0.0221 -0.0001 0.6191 0.0305 0.0002 -0.0443 -0.0184 -0.0794 -0.0068 -0.0088 -0.0083 0.0449 ( 52.58%) -0.7252* H 15 s(100.00%) -1.0000 -0.0051 151. (0.01669) BD*( 1) P 6 - H 7 ( 47.42%) 0.6886* P 6 s( 23.25%)p 3.26( 75.90%)d 0.04( 0.85%) 0.0000 0.0005 -0.4816 0.0238 -0.0008 -0.0002 -0.6099 -0.0221 0.0001 -0.6191 -0.0305 0.0002 -0.0443 -0.0184 -0.0794 0.0068 0.0088 -0.0083 0.0449 ( 52.58%) -0.7252* H 7 s(100.00%) -1.0000 -0.0051 152. (0.01964) BD*( 1) P 6 - C 8 ( 60.44%) 0.7775* P 6 s( 22.10%)p 3.49( 77.13%)d 0.03( 0.77%) 0.0000 -0.0002 0.4690 -0.0317 -0.0007 0.0002 -0.4732 -0.0159 0.0000 0.1582 0.0145 -0.0003 -0.7219 -0.0275 -0.0112 0.0611 -0.0220 0.0123 0.0569 ( 39.56%) -0.6289* C 8 s( 22.77%)p 3.39( 77.16%)d 0.00( 0.07%) 0.0001 0.4765 0.0250 -0.0011 0.4558 0.0026 -0.1707 0.0102 0.7306 -0.0288 -0.0039 0.0189 -0.0076 0.0042 0.0161 153. (0.01931) BD*( 1) P 6 - H 14 ( 47.81%) 0.6914* P 6 s( 22.36%)p 3.43( 76.77%)d 0.04( 0.87%) 0.0000 0.0005 -0.4726 0.0167 -0.0007 -0.0002 -0.4141 -0.0185 -0.0001 0.7584 0.0434 0.0002 0.1366 -0.0113 0.0693 0.0196 -0.0339 0.0317 0.0368 ( 52.19%) -0.7224* H 14 s(100.00%) -1.0000 -0.0069 154. (0.00668) BD*( 1) C 8 - H 9 ( 36.11%) 0.6009* C 8 s( 25.89%)p 2.86( 74.05%)d 0.00( 0.06%) 0.0001 -0.5088 0.0076 0.0003 -0.4772 0.0018 0.2211 -0.0121 0.6810 0.0052 0.0067 0.0184 -0.0081 -0.0058 -0.0102 ( 63.89%) -0.7993* H 9 s(100.00%) -1.0000 -0.0038 155. (0.00544) BD*( 1) C 8 - H 10 ( 36.40%) 0.6033* C 8 s( 23.93%)p 3.18( 76.00%)d 0.00( 0.07%) 0.0001 -0.4892 0.0028 0.0002 0.1558 -0.0086 -0.8572 -0.0071 0.0219 0.0175 0.0071 -0.0001 -0.0029 0.0213 0.0125 ( 63.60%) -0.7975* H 10 s(100.00%) -1.0000 -0.0027 156. (0.00582) BD*( 1) C 8 - C 11 ( 50.00%) 0.7071* C 8 s( 27.39%)p 2.65( 72.57%)d 0.00( 0.04%) -0.0001 -0.5229 0.0212 -0.0016 0.7339 0.0164 0.4313 0.0120 -0.0165 0.0204 -0.0152 0.0027 0.0032 -0.0081 0.0091 ( 50.00%) -0.7071* C 11 s( 27.39%)p 2.65( 72.57%)d 0.00( 0.04%) -0.0001 -0.5229 0.0212 -0.0016 -0.7339 -0.0164 -0.4313 -0.0120 -0.0165 0.0204 -0.0152 -0.0027 -0.0032 -0.0081 0.0091 157. (0.00668) BD*( 1) C 11 - H 12 ( 36.11%) 0.6009* C 11 s( 25.89%)p 2.86( 74.05%)d 0.00( 0.06%) -0.0001 0.5088 -0.0076 -0.0003 -0.4772 0.0018 0.2211 -0.0121 -0.6810 -0.0052 -0.0067 0.0184 -0.0081 0.0058 0.0102 ( 63.89%) -0.7993* H 12 s(100.00%) 1.0000 0.0038 158. (0.00544) BD*( 1) C 11 - H 13 ( 36.40%) 0.6033* C 11 s( 23.93%)p 3.18( 76.00%)d 0.00( 0.07%) -0.0001 0.4892 -0.0028 -0.0002 0.1558 -0.0086 -0.8572 -0.0071 -0.0219 -0.0175 -0.0071 -0.0001 -0.0029 -0.0213 -0.0125 ( 63.60%) -0.7975* H 13 s(100.00%) 1.0000 0.0027 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)Ni 1 -Cl 2 69.6 90.0 99.8 270.1 169.3 123.9 270.1 13.4 2. BD ( 1)Ni 1 -Cl 3 69.6 270.0 99.8 90.1 169.3 123.9 90.1 13.4 3. BD ( 1)Ni 1 - P 4 136.9 181.8 49.9 1.5 173.3 33.7 2.9 9.4 4. BD ( 1)Ni 1 - P 6 136.9 1.8 49.9 181.5 173.3 33.7 182.9 9.4 5. BD ( 1) P 4 - H 5 103.1 122.0 97.8 118.4 6.3 -- -- -- 6. BD ( 1) P 4 - C 11 147.8 340.5 145.3 340.5 2.5 34.7 160.7 2.5 7. BD ( 1) P 4 - H 15 92.2 222.8 86.1 225.8 6.8 -- -- -- 8. BD ( 1) P 6 - H 7 92.2 42.8 86.1 45.8 6.8 -- -- -- 9. BD ( 1) P 6 - C 8 147.8 160.5 145.3 160.5 2.5 34.7 340.7 2.5 10. BD ( 1) P 6 - H 14 103.1 302.0 97.8 298.4 6.3 -- -- -- 52. LP ( 1)Cl 2 -- -- 104.7 89.2 -- -- -- -- 53. LP ( 2)Cl 2 -- -- 87.0 180.9 -- -- -- -- 54. LP ( 3)Cl 2 -- -- 20.5 281.4 -- -- -- -- 55. LP ( 1)Cl 3 -- -- 104.7 269.2 -- -- -- -- 56. LP ( 2)Cl 3 -- -- 87.0 0.9 -- -- -- -- 57. LP ( 3)Cl 3 -- -- 20.5 101.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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)Ni 1 -Cl 2 / 50. LP*( 4)Ni 1 1.74 0.55 0.041 1. BD ( 1)Ni 1 -Cl 2 / 58. RY*( 1)Ni 1 0.27 0.83 0.019 1. BD ( 1)Ni 1 -Cl 2 /145. BD*( 1)Ni 1 -Cl 3 0.41 0.70 0.022 1. BD ( 1)Ni 1 -Cl 2 /146. BD*( 1)Ni 1 - P 4 0.25 0.67 0.016 1. BD ( 1)Ni 1 -Cl 2 /150. BD*( 1) P 4 - H 15 0.29 0.74 0.018 1. BD ( 1)Ni 1 -Cl 2 /153. BD*( 1) P 6 - H 14 0.46 0.74 0.023 2. BD ( 1)Ni 1 -Cl 3 / 50. LP*( 4)Ni 1 1.74 0.55 0.041 2. BD ( 1)Ni 1 -Cl 3 / 58. RY*( 1)Ni 1 0.27 0.83 0.019 2. BD ( 1)Ni 1 -Cl 3 /144. BD*( 1)Ni 1 -Cl 2 0.41 0.70 0.022 2. BD ( 1)Ni 1 -Cl 3 /147. BD*( 1)Ni 1 - P 6 0.25 0.67 0.016 2. BD ( 1)Ni 1 -Cl 3 /148. BD*( 1) P 4 - H 5 0.46 0.74 0.023 2. BD ( 1)Ni 1 -Cl 3 /151. BD*( 1) P 6 - H 7 0.29 0.74 0.018 3. BD ( 1)Ni 1 - P 4 / 51. LP*( 5)Ni 1 0.43 0.47 0.019 3. BD ( 1)Ni 1 - P 4 /148. BD*( 1) P 4 - H 5 1.20 0.68 0.036 3. BD ( 1)Ni 1 - P 4 /149. BD*( 1) P 4 - C 11 1.84 0.60 0.042 3. BD ( 1)Ni 1 - P 4 /150. BD*( 1) P 4 - H 15 1.25 0.69 0.037 3. BD ( 1)Ni 1 - P 4 /151. BD*( 1) P 6 - H 7 0.38 0.69 0.020 3. BD ( 1)Ni 1 - P 4 /152. BD*( 1) P 6 - C 8 0.30 0.60 0.017 3. BD ( 1)Ni 1 - P 4 /157. BD*( 1) C 11 - H 12 0.89 0.89 0.036 4. BD ( 1)Ni 1 - P 6 / 51. LP*( 5)Ni 1 0.43 0.47 0.019 4. BD ( 1)Ni 1 - P 6 /149. BD*( 1) P 4 - C 11 0.30 0.60 0.017 4. BD ( 1)Ni 1 - P 6 /150. BD*( 1) P 4 - H 15 0.38 0.69 0.020 4. BD ( 1)Ni 1 - P 6 /151. BD*( 1) P 6 - H 7 1.25 0.69 0.037 4. BD ( 1)Ni 1 - P 6 /152. BD*( 1) P 6 - C 8 1.84 0.60 0.042 4. BD ( 1)Ni 1 - P 6 /153. BD*( 1) P 6 - H 14 1.20 0.68 0.036 4. BD ( 1)Ni 1 - P 6 /154. BD*( 1) C 8 - H 9 0.89 0.89 0.036 5. BD ( 1) P 4 - H 5 / 50. LP*( 4)Ni 1 0.58 0.56 0.024 5. BD ( 1) P 4 - H 5 / 51. LP*( 5)Ni 1 1.00 0.55 0.031 5. BD ( 1) P 4 - H 5 /149. BD*( 1) P 4 - C 11 1.10 0.68 0.035 5. BD ( 1) P 4 - H 5 /150. BD*( 1) P 4 - H 15 0.88 0.76 0.033 5. BD ( 1) P 4 - H 5 /158. BD*( 1) C 11 - H 13 0.67 0.95 0.032 6. BD ( 1) P 4 - C 11 / 50. LP*( 4)Ni 1 1.17 0.62 0.035 6. BD ( 1) P 4 - C 11 / 51. LP*( 5)Ni 1 0.42 0.60 0.021 6. BD ( 1) P 4 - C 11 /119. RY*( 2) C 8 0.43 1.59 0.033 6. BD ( 1) P 4 - C 11 /148. BD*( 1) P 4 - H 5 0.53 0.81 0.026 6. BD ( 1) P 4 - C 11 /150. BD*( 1) P 4 - H 15 0.59 0.81 0.028 6. BD ( 1) P 4 - C 11 /154. BD*( 1) C 8 - H 9 1.14 1.02 0.043 7. BD ( 1) P 4 - H 15 / 50. LP*( 4)Ni 1 0.45 0.57 0.021 7. BD ( 1) P 4 - H 15 / 51. LP*( 5)Ni 1 1.09 0.55 0.032 7. BD ( 1) P 4 - H 15 /148. BD*( 1) P 4 - H 5 0.83 0.76 0.032 7. BD ( 1) P 4 - H 15 /149. BD*( 1) P 4 - C 11 1.04 0.68 0.034 7. BD ( 1) P 4 - H 15 /156. BD*( 1) C 8 - C 11 0.76 0.85 0.032 8. BD ( 1) P 6 - H 7 / 50. LP*( 4)Ni 1 0.45 0.57 0.021 8. BD ( 1) P 6 - H 7 / 51. LP*( 5)Ni 1 1.09 0.55 0.032 8. BD ( 1) P 6 - H 7 /152. BD*( 1) P 6 - C 8 1.04 0.68 0.034 8. BD ( 1) P 6 - H 7 /153. BD*( 1) P 6 - H 14 0.83 0.76 0.032 8. BD ( 1) P 6 - H 7 /156. BD*( 1) C 8 - C 11 0.76 0.85 0.032 9. BD ( 1) P 6 - C 8 / 50. LP*( 4)Ni 1 1.17 0.62 0.035 9. BD ( 1) P 6 - C 8 / 51. LP*( 5)Ni 1 0.42 0.60 0.021 9. BD ( 1) P 6 - C 8 /131. RY*( 2) C 11 0.43 1.59 0.033 9. BD ( 1) P 6 - C 8 /151. BD*( 1) P 6 - H 7 0.59 0.81 0.028 9. BD ( 1) P 6 - C 8 /153. BD*( 1) P 6 - H 14 0.53 0.81 0.026 9. BD ( 1) P 6 - C 8 /157. BD*( 1) C 11 - H 12 1.14 1.02 0.043 10. BD ( 1) P 6 - H 14 / 50. LP*( 4)Ni 1 0.58 0.56 0.024 10. BD ( 1) P 6 - H 14 / 51. LP*( 5)Ni 1 1.00 0.55 0.031 10. BD ( 1) P 6 - H 14 /151. BD*( 1) P 6 - H 7 0.88 0.76 0.033 10. BD ( 1) P 6 - H 14 /152. BD*( 1) P 6 - C 8 1.10 0.68 0.035 10. BD ( 1) P 6 - H 14 /155. BD*( 1) C 8 - H 10 0.67 0.95 0.032 11. BD ( 1) C 8 - H 9 /110. RY*( 4) P 6 0.32 1.24 0.025 11. BD ( 1) C 8 - H 9 /147. BD*( 1)Ni 1 - P 6 0.41 0.70 0.021 11. BD ( 1) C 8 - H 9 /149. BD*( 1) P 4 - C 11 1.64 0.69 0.043 11. BD ( 1) C 8 - H 9 /156. BD*( 1) C 8 - C 11 0.28 0.86 0.020 12. BD ( 1) C 8 - H 10 /130. RY*( 1) C 11 0.37 1.43 0.029 12. BD ( 1) C 8 - H 10 /153. BD*( 1) P 6 - H 14 0.58 0.76 0.027 12. BD ( 1) C 8 - H 10 /158. BD*( 1) C 11 - H 13 1.23 0.96 0.043 13. BD ( 1) C 8 - C 11 / 98. RY*( 3) P 4 0.27 1.42 0.025 13. BD ( 1) C 8 - C 11 /109. RY*( 3) P 6 0.27 1.42 0.025 13. BD ( 1) C 8 - C 11 /150. BD*( 1) P 4 - H 15 0.28 0.87 0.020 13. BD ( 1) C 8 - C 11 /151. BD*( 1) P 6 - H 7 0.28 0.87 0.020 13. BD ( 1) C 8 - C 11 /154. BD*( 1) C 8 - H 9 0.31 1.08 0.023 13. BD ( 1) C 8 - C 11 /155. BD*( 1) C 8 - H 10 0.26 1.06 0.021 13. BD ( 1) C 8 - C 11 /157. BD*( 1) C 11 - H 12 0.31 1.08 0.023 13. BD ( 1) C 8 - C 11 /158. BD*( 1) C 11 - H 13 0.26 1.06 0.021 14. BD ( 1) C 11 - H 12 / 99. RY*( 4) P 4 0.32 1.24 0.025 14. BD ( 1) C 11 - H 12 /146. BD*( 1)Ni 1 - P 4 0.41 0.70 0.021 14. BD ( 1) C 11 - H 12 /152. BD*( 1) P 6 - C 8 1.64 0.69 0.043 14. BD ( 1) C 11 - H 12 /156. BD*( 1) C 8 - C 11 0.28 0.86 0.020 15. BD ( 1) C 11 - H 13 /118. RY*( 1) C 8 0.37 1.43 0.029 15. BD ( 1) C 11 - H 13 /148. BD*( 1) P 4 - H 5 0.58 0.76 0.027 15. BD ( 1) C 11 - H 13 /155. BD*( 1) C 8 - H 10 1.23 0.96 0.043 18. CR ( 3)Ni 1 / 50. LP*( 4)Ni 1 1.39 5.51 0.116 18. CR ( 3)Ni 1 /150. BD*( 1) P 4 - H 15 0.31 5.71 0.054 18. CR ( 3)Ni 1 /151. BD*( 1) P 6 - H 7 0.31 5.71 0.054 20. CR ( 5)Ni 1 / 51. LP*( 5)Ni 1 0.28 2.72 0.036 24. CR ( 9)Ni 1 / 50. LP*( 4)Ni 1 0.30 2.74 0.038 26. CR ( 2)Cl 2 / 50. LP*( 4)Ni 1 1.53 10.18 0.165 26. CR ( 2)Cl 2 / 58. RY*( 1)Ni 1 0.28 10.46 0.068 26. CR ( 2)Cl 2 /145. BD*( 1)Ni 1 -Cl 3 1.13 10.34 0.137 31. CR ( 2)Cl 3 / 50. LP*( 4)Ni 1 1.53 10.18 0.165 31. CR ( 2)Cl 3 / 58. RY*( 1)Ni 1 0.28 10.46 0.068 31. CR ( 2)Cl 3 /144. BD*( 1)Ni 1 -Cl 2 1.13 10.34 0.137 36. CR ( 2) P 4 / 50. LP*( 4)Ni 1 1.27 7.21 0.127 36. CR ( 2) P 4 / 51. LP*( 5)Ni 1 1.78 7.19 0.149 36. CR ( 2) P 4 /106. RY*( 1) H 5 0.40 7.96 0.072 36. CR ( 2) P 4 /143. RY*( 1) H 15 0.41 7.95 0.072 36. CR ( 2) P 4 /148. BD*( 1) P 4 - H 5 0.38 7.40 0.067 36. CR ( 2) P 4 /149. BD*( 1) P 4 - C 11 0.47 7.32 0.075 36. CR ( 2) P 4 /150. BD*( 1) P 4 - H 15 0.42 7.41 0.071 41. CR ( 2) P 6 / 50. LP*( 4)Ni 1 1.27 7.21 0.127 41. CR ( 2) P 6 / 51. LP*( 5)Ni 1 1.78 7.19 0.149 41. CR ( 2) P 6 /117. RY*( 1) H 7 0.41 7.95 0.072 41. CR ( 2) P 6 /142. RY*( 1) H 14 0.40 7.96 0.072 41. CR ( 2) P 6 /151. BD*( 1) P 6 - H 7 0.42 7.41 0.071 41. CR ( 2) P 6 /152. BD*( 1) P 6 - C 8 0.47 7.32 0.075 41. CR ( 2) P 6 /153. BD*( 1) P 6 - H 14 0.38 7.40 0.067 45. CR ( 1) C 8 /108. RY*( 2) P 6 0.26 10.57 0.066 45. CR ( 1) C 8 /128. RY*( 1) H 9 0.26 10.72 0.067 45. CR ( 1) C 8 /133. RY*( 4) C 11 0.57 11.09 0.100 46. CR ( 1) C 11 / 97. RY*( 2) P 4 0.26 10.57 0.066 46. CR ( 1) C 11 /121. RY*( 4) C 8 0.57 11.09 0.100 46. CR ( 1) C 11 /140. RY*( 1) H 12 0.26 10.72 0.067 47. LP ( 1)Ni 1 / 96. RY*( 1) P 4 0.46 0.72 0.023 47. LP ( 1)Ni 1 /107. RY*( 1) P 6 0.46 0.72 0.023 48. LP ( 2)Ni 1 / 76. RY*( 1)Cl 2 0.43 1.27 0.030 48. LP ( 2)Ni 1 / 86. RY*( 1)Cl 3 0.43 1.27 0.030 48. LP ( 2)Ni 1 / 96. RY*( 1) P 4 0.71 0.72 0.029 48. LP ( 2)Ni 1 /107. RY*( 1) P 6 0.71 0.72 0.029 48. LP ( 2)Ni 1 /144. BD*( 1)Ni 1 -Cl 2 0.31 0.47 0.015 48. LP ( 2)Ni 1 /145. BD*( 1)Ni 1 -Cl 3 0.31 0.47 0.015 48. LP ( 2)Ni 1 /148. BD*( 1) P 4 - H 5 0.56 0.50 0.021 48. LP ( 2)Ni 1 /150. BD*( 1) P 4 - H 15 0.35 0.51 0.017 48. LP ( 2)Ni 1 /151. BD*( 1) P 6 - H 7 0.35 0.51 0.017 48. LP ( 2)Ni 1 /153. BD*( 1) P 6 - H 14 0.56 0.50 0.021 49. LP ( 3)Ni 1 / 97. RY*( 2) P 4 0.68 0.74 0.029 49. LP ( 3)Ni 1 /108. RY*( 2) P 6 0.68 0.74 0.029 49. LP ( 3)Ni 1 /149. BD*( 1) P 4 - C 11 0.72 0.43 0.022 49. LP ( 3)Ni 1 /152. BD*( 1) P 6 - C 8 0.72 0.43 0.022 50. LP*( 4)Ni 1 / 63. RY*( 6)Ni 1 0.67 0.29 0.058 50. LP*( 4)Ni 1 /144. BD*( 1)Ni 1 -Cl 2 1.17 0.16 0.053 50. LP*( 4)Ni 1 /145. BD*( 1)Ni 1 -Cl 3 1.17 0.16 0.053 50. LP*( 4)Ni 1 /146. BD*( 1)Ni 1 - P 4 2.88 0.13 0.077 50. LP*( 4)Ni 1 /147. BD*( 1)Ni 1 - P 6 2.88 0.13 0.077 50. LP*( 4)Ni 1 /149. BD*( 1) P 4 - C 11 0.56 0.11 0.030 50. LP*( 4)Ni 1 /152. BD*( 1) P 6 - C 8 0.56 0.11 0.030 51. LP*( 5)Ni 1 /146. BD*( 1)Ni 1 - P 4 3.08 0.14 0.091 51. LP*( 5)Ni 1 /147. BD*( 1)Ni 1 - P 6 3.08 0.14 0.091 52. LP ( 1)Cl 2 / 50. LP*( 4)Ni 1 1.29 0.77 0.042 52. LP ( 1)Cl 2 / 59. RY*( 2)Ni 1 0.26 1.57 0.026 52. LP ( 1)Cl 2 /145. BD*( 1)Ni 1 -Cl 3 3.25 0.92 0.069 52. LP ( 1)Cl 2 /147. BD*( 1)Ni 1 - P 6 0.27 0.89 0.020 53. LP ( 2)Cl 2 / 51. LP*( 5)Ni 1 6.66 0.26 0.053 53. LP ( 2)Cl 2 /146. BD*( 1)Ni 1 - P 4 0.32 0.40 0.015 53. LP ( 2)Cl 2 /147. BD*( 1)Ni 1 - P 6 0.29 0.40 0.014 54. LP ( 3)Cl 2 / 50. LP*( 4)Ni 1 12.11 0.39 0.089 54. LP ( 3)Cl 2 /144. BD*( 1)Ni 1 -Cl 2 0.66 0.55 0.024 54. LP ( 3)Cl 2 /145. BD*( 1)Ni 1 -Cl 3 0.32 0.55 0.017 55. LP ( 1)Cl 3 / 50. LP*( 4)Ni 1 1.29 0.77 0.042 55. LP ( 1)Cl 3 / 59. RY*( 2)Ni 1 0.26 1.57 0.026 55. LP ( 1)Cl 3 /144. BD*( 1)Ni 1 -Cl 2 3.25 0.92 0.069 55. LP ( 1)Cl 3 /146. BD*( 1)Ni 1 - P 4 0.27 0.89 0.020 56. LP ( 2)Cl 3 / 51. LP*( 5)Ni 1 6.66 0.26 0.053 56. LP ( 2)Cl 3 /146. BD*( 1)Ni 1 - P 4 0.29 0.40 0.014 56. LP ( 2)Cl 3 /147. BD*( 1)Ni 1 - P 6 0.32 0.40 0.015 57. LP ( 3)Cl 3 / 50. LP*( 4)Ni 1 12.11 0.39 0.089 57. LP ( 3)Cl 3 /144. BD*( 1)Ni 1 -Cl 2 0.32 0.55 0.017 57. LP ( 3)Cl 3 /145. BD*( 1)Ni 1 -Cl 3 0.66 0.55 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H8P2NiCl2) 1. BD ( 1)Ni 1 -Cl 2 0.98897 -0.53343 50(g),153(v),145(g),150(v) 58(g),146(g) 2. BD ( 1)Ni 1 -Cl 3 0.98897 -0.53343 50(g),148(v),144(g),151(v) 58(g),147(g) 3. BD ( 1)Ni 1 - P 4 0.98514 -0.47567 149(g),150(g),148(g),157(v) 51(g),151(v),152(v) 4. BD ( 1)Ni 1 - P 6 0.98514 -0.47567 152(g),151(g),153(g),154(v) 51(g),150(v),149(v) 5. BD ( 1) P 4 - H 5 0.99277 -0.55070 149(g),51(v),150(g),158(v) 50(v) 6. BD ( 1) P 4 - C 11 0.99176 -0.60291 50(v),154(v),150(g),148(g) 51(v),119(v) 7. BD ( 1) P 4 - H 15 0.99248 -0.55446 51(v),149(g),148(g),156(v) 50(v) 8. BD ( 1) P 6 - H 7 0.99248 -0.55446 51(v),152(g),153(g),156(v) 50(v) 9. BD ( 1) P 6 - C 8 0.99176 -0.60291 50(v),157(v),151(g),153(g) 51(v),131(v) 10. BD ( 1) P 6 - H 14 0.99277 -0.55070 152(g),51(v),151(g),155(v) 50(v) 11. BD ( 1) C 8 - H 9 0.99119 -0.56016 149(v),147(v),110(v),156(g) 12. BD ( 1) C 8 - H 10 0.99129 -0.55604 158(v),153(v),130(v) 13. BD ( 1) C 8 - C 11 0.99486 -0.66119 154(g),157(g),150(v),151(v) 98(v),109(v),155(g),158(g) 14. BD ( 1) C 11 - H 12 0.99119 -0.56016 152(v),146(v),99(v),156(g) 15. BD ( 1) C 11 - H 13 0.99129 -0.55604 155(v),148(v),118(v) 16. CR ( 1)Ni 1 1.00000 -271.40174 17. CR ( 2)Ni 1 1.00000 -62.82319 18. CR ( 3)Ni 1 0.99915 -5.50079 50(g),150(v),151(v) 19. CR ( 4)Ni 1 1.00000 -31.16529 20. CR ( 5)Ni 1 0.99971 -2.72437 51(g) 21. CR ( 6)Ni 1 1.00000 -31.16407 22. CR ( 7)Ni 1 0.99994 -2.71788 23. CR ( 8)Ni 1 1.00000 -31.16622 24. CR ( 9)Ni 1 0.99960 -2.72527 50(g) 25. CR ( 1)Cl 2 1.00000 -100.33133 26. CR ( 2)Cl 2 0.99992 -10.16961 50(v),145(v),58(v) 27. CR ( 3)Cl 2 0.99999 -7.13934 28. CR ( 4)Cl 2 0.99996 -7.14180 29. CR ( 5)Cl 2 0.99997 -7.13975 30. CR ( 1)Cl 3 1.00000 -100.33133 31. CR ( 2)Cl 3 0.99992 -10.16961 50(v),144(v),58(v) 32. CR ( 3)Cl 3 0.99999 -7.13934 33. CR ( 4)Cl 3 0.99996 -7.14180 34. CR ( 5)Cl 3 0.99997 -7.13975 35. CR ( 1) P 4 1.00000 -76.36775 36. CR ( 2) P 4 0.99919 -7.19565 51(v),50(v),149(g),150(g) 143(v),106(v),148(g) 37. CR ( 3) P 4 0.99989 -4.76633 38. CR ( 4) P 4 0.99993 -4.76766 39. CR ( 5) P 4 0.99986 -4.76454 40. CR ( 1) P 6 1.00000 -76.36775 41. CR ( 2) P 6 0.99919 -7.19565 51(v),50(v),152(g),151(g) 117(v),142(v),153(g) 42. CR ( 3) P 6 0.99989 -4.76633 43. CR ( 4) P 6 0.99993 -4.76766 44. CR ( 5) P 6 0.99986 -4.76454 45. CR ( 1) C 8 0.99968 -10.13037 133(v),128(v),108(v) 46. CR ( 1) C 11 0.99968 -10.13037 121(v),140(v),97(v) 47. LP ( 1)Ni 1 0.98781 -0.29967 96(v),107(v) 48. LP ( 2)Ni 1 0.97472 -0.29610 96(v),107(v),148(v),153(v) 76(v),86(v),150(v),151(v) 144(g),145(g) 49. LP ( 3)Ni 1 0.97098 -0.30138 149(v),152(v),97(v),108(v) 50. LP*( 4)Ni 1 0.09234 0.01252 51. LP*( 5)Ni 1 0.08113 -0.00411 52. LP ( 1)Cl 2 0.99094 -0.75369 145(v),50(v),147(v),59(v) 53. LP ( 2)Cl 2 0.95999 -0.26258 51(v),146(v),147(v) 54. LP ( 3)Cl 2 0.95284 -0.38088 50(v),144(g),145(v) 55. LP ( 1)Cl 3 0.99094 -0.75369 144(v),50(v),146(v),59(v) 56. LP ( 2)Cl 3 0.95999 -0.26258 51(v),147(v),146(v) 57. LP ( 3)Cl 3 0.95284 -0.38088 50(v),145(g),144(v) 58. RY*( 1)Ni 1 0.00133 0.29298 59. RY*( 2)Ni 1 0.00069 0.81828 60. RY*( 3)Ni 1 0.00013 1.02981 61. RY*( 4)Ni 1 0.00011 1.97322 62. RY*( 5)Ni 1 0.00009 1.54631 63. RY*( 6)Ni 1 0.00008 0.30559 64. RY*( 7)Ni 1 0.00003 0.66583 65. RY*( 8)Ni 1 0.00000 1.80487 66. RY*( 9)Ni 1 0.00001 2.39197 67. RY*( 10)Ni 1 0.00001 1.93264 68. RY*( 11)Ni 1 0.00001 1.80935 69. RY*( 12)Ni 1 0.00000 2.29700 70. RY*( 13)Ni 1 0.00001 2.15801 71. RY*( 14)Ni 1 0.00001 2.18412 72. RY*( 15)Ni 1 0.00000 32.49918 73. RY*( 16)Ni 1 0.00000 2.26709 74. RY*( 17)Ni 1 0.00000 2.29376 75. RY*( 18)Ni 1 0.00001 2.31747 76. RY*( 1)Cl 2 0.00107 0.97300 77. RY*( 2)Cl 2 0.00041 0.84175 78. RY*( 3)Cl 2 0.00027 0.78923 79. RY*( 4)Cl 2 0.00014 0.71310 80. RY*( 5)Cl 2 0.00012 0.69390 81. RY*( 6)Cl 2 0.00006 0.60279 82. RY*( 7)Cl 2 0.00001 0.93872 83. RY*( 8)Cl 2 0.00001 0.93216 84. RY*( 9)Cl 2 0.00000 4.28285 85. RY*( 10)Cl 2 0.00001 0.93401 86. RY*( 1)Cl 3 0.00107 0.97300 87. RY*( 2)Cl 3 0.00041 0.84175 88. RY*( 3)Cl 3 0.00027 0.78923 89. RY*( 4)Cl 3 0.00014 0.71310 90. RY*( 5)Cl 3 0.00012 0.69390 91. RY*( 6)Cl 3 0.00006 0.60279 92. RY*( 7)Cl 3 0.00001 0.93872 93. RY*( 8)Cl 3 0.00001 0.93216 94. RY*( 9)Cl 3 0.00000 4.28285 95. RY*( 10)Cl 3 0.00001 0.93401 96. RY*( 1) P 4 0.00618 0.42387 97. RY*( 2) P 4 0.00489 0.44062 98. RY*( 3) P 4 0.00145 0.75789 99. RY*( 4) P 4 0.00119 0.68320 100. RY*( 5) P 4 0.00042 0.48391 101. RY*( 6) P 4 0.00026 0.71332 102. RY*( 7) P 4 0.00022 0.78020 103. RY*( 8) P 4 0.00008 0.67973 104. RY*( 9) P 4 0.00004 0.72512 105. RY*( 10) P 4 0.00000 3.34243 106. RY*( 1) H 5 0.00101 0.76215 107. RY*( 1) P 6 0.00618 0.42387 108. RY*( 2) P 6 0.00489 0.44062 109. RY*( 3) P 6 0.00145 0.75789 110. RY*( 4) P 6 0.00119 0.68320 111. RY*( 5) P 6 0.00042 0.48391 112. RY*( 6) P 6 0.00026 0.71332 113. RY*( 7) P 6 0.00022 0.78020 114. RY*( 8) P 6 0.00008 0.67973 115. RY*( 9) P 6 0.00004 0.72512 116. RY*( 10) P 6 0.00000 3.34243 117. RY*( 1) H 7 0.00083 0.75913 118. RY*( 1) C 8 0.00134 0.87357 119. RY*( 2) C 8 0.00093 0.98331 120. RY*( 3) C 8 0.00054 0.85356 121. RY*( 4) C 8 0.00039 0.95497 122. RY*( 5) C 8 0.00009 1.85428 123. RY*( 6) C 8 0.00007 1.79750 124. RY*( 7) C 8 0.00004 1.91328 125. RY*( 8) C 8 0.00004 1.98993 126. RY*( 9) C 8 0.00000 3.98610 127. RY*( 10) C 8 0.00000 1.85248 128. RY*( 1) H 9 0.00087 0.59092 129. RY*( 1) H 10 0.00089 0.61431 130. RY*( 1) C 11 0.00134 0.87357 131. RY*( 2) C 11 0.00093 0.98331 132. RY*( 3) C 11 0.00054 0.85356 133. RY*( 4) C 11 0.00039 0.95497 134. RY*( 5) C 11 0.00009 1.85428 135. RY*( 6) C 11 0.00007 1.79750 136. RY*( 7) C 11 0.00004 1.91328 137. RY*( 8) C 11 0.00004 1.98993 138. RY*( 9) C 11 0.00000 3.98610 139. RY*( 10) C 11 0.00000 1.85248 140. RY*( 1) H 12 0.00087 0.59092 141. RY*( 1) H 13 0.00089 0.61431 142. RY*( 1) H 14 0.00101 0.76215 143. RY*( 1) H 15 0.00083 0.75913 144. BD*( 1)Ni 1 -Cl 2 0.01345 0.17064 145. BD*( 1)Ni 1 -Cl 3 0.01345 0.17064 146. BD*( 1)Ni 1 - P 4 0.00491 0.13977 147. BD*( 1)Ni 1 - P 6 0.00491 0.13977 148. BD*( 1) P 4 - H 5 0.01931 0.20591 149. BD*( 1) P 4 - C 11 0.01964 0.12519 150. BD*( 1) P 4 - H 15 0.01669 0.21070 151. BD*( 1) P 6 - H 7 0.01669 0.21070 152. BD*( 1) P 6 - C 8 0.01964 0.12519 153. BD*( 1) P 6 - H 14 0.01931 0.20591 154. BD*( 1) C 8 - H 9 0.00668 0.41623 155. BD*( 1) C 8 - H 10 0.00544 0.40303 156. BD*( 1) C 8 - C 11 0.00582 0.29864 157. BD*( 1) C 11 - H 12 0.00668 0.41623 158. BD*( 1) C 11 - H 13 0.00544 0.40303 ------------------------------- Total Lewis 54.59827 ( 99.2696%) Valence non-Lewis 0.35152 ( 0.6391%) Rydberg non-Lewis 0.05021 ( 0.0913%) ------------------------------- Total unit 1 55.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.2891 -2.9594 -0.0084 -0.0062 -0.0061 2.0739 Low frequencies --- 5.1444 58.4144 83.6414 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.3617967 36.3129043 63.8677121 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 B A A Frequencies -- -18.2754 58.4133 83.6414 Red. masses -- 5.5728 5.9643 20.1316 Frc consts -- 0.0011 0.0120 0.0830 IR Inten -- 0.2209 0.0639 13.8908 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 2 17 0.01 -0.01 -0.18 0.19 0.00 -0.01 0.01 -0.23 0.40 3 17 0.01 -0.01 0.18 -0.19 0.00 -0.01 -0.01 0.23 0.40 4 15 0.00 -0.02 0.00 0.00 -0.19 0.00 0.03 -0.02 -0.20 5 1 -0.07 -0.01 0.19 -0.19 -0.33 -0.06 0.02 -0.02 -0.17 6 15 0.00 -0.02 0.00 0.00 0.19 0.00 -0.03 0.02 -0.20 7 1 0.05 -0.07 0.14 -0.16 0.37 0.05 -0.02 0.01 -0.19 8 6 0.00 0.27 0.06 -0.06 0.10 0.02 0.00 0.00 -0.23 9 1 -0.01 0.42 0.02 -0.03 0.21 0.01 0.02 -0.03 -0.21 10 1 0.00 0.27 0.26 -0.22 0.07 0.04 0.01 0.00 -0.26 11 6 0.00 0.27 -0.06 0.06 -0.10 0.02 0.00 0.00 -0.23 12 1 -0.01 0.42 -0.02 0.03 -0.21 0.01 -0.02 0.03 -0.21 13 1 0.00 0.27 -0.26 0.22 -0.07 0.04 -0.01 0.00 -0.26 14 1 -0.07 -0.01 -0.19 0.19 0.33 -0.06 -0.02 0.02 -0.17 15 1 0.05 -0.07 -0.14 0.16 -0.37 0.05 0.02 -0.01 -0.19 4 5 6 B B A Frequencies -- 101.7675 105.1681 189.5614 Red. masses -- 16.3646 3.2842 12.0254 Frc consts -- 0.0999 0.0214 0.2546 IR Inten -- 7.1411 0.2846 0.0025 Atom AN X Y Z X Y Z X Y Z 1 28 0.29 -0.03 0.00 0.02 0.08 0.00 0.00 0.00 0.30 2 17 -0.32 -0.01 -0.02 -0.02 0.04 0.06 0.01 0.15 0.02 3 17 -0.32 -0.01 0.02 -0.02 0.04 -0.06 -0.01 -0.15 0.02 4 15 0.13 0.04 0.19 0.00 -0.14 0.01 0.12 -0.03 -0.17 5 1 0.14 0.07 0.28 -0.28 -0.30 0.07 0.21 0.05 -0.12 6 15 0.13 0.04 -0.19 0.00 -0.14 -0.01 -0.12 0.03 -0.17 7 1 0.10 0.07 -0.33 0.21 -0.37 -0.04 -0.01 -0.09 -0.25 8 6 -0.08 0.00 -0.08 0.00 0.09 0.05 0.00 -0.02 -0.27 9 1 -0.17 -0.01 -0.14 -0.01 0.22 0.00 0.07 -0.11 -0.19 10 1 -0.08 0.00 -0.08 0.01 0.10 0.21 0.04 -0.01 -0.36 11 6 -0.08 0.00 0.08 0.00 0.09 -0.05 0.00 0.02 -0.27 12 1 -0.17 -0.01 0.14 -0.01 0.22 0.00 -0.07 0.11 -0.19 13 1 -0.08 0.00 0.08 0.01 0.10 -0.21 -0.04 0.01 -0.36 14 1 0.14 0.07 -0.28 -0.28 -0.30 -0.07 -0.21 -0.05 -0.12 15 1 0.10 0.07 0.33 0.21 -0.37 0.04 0.01 0.09 -0.25 7 8 9 A B A Frequencies -- 202.4423 222.4569 254.2202 Red. masses -- 1.8872 11.0604 6.9099 Frc consts -- 0.0456 0.3225 0.2631 IR Inten -- 0.0000 0.8089 0.3759 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.01 0.27 0.00 0.00 0.00 0.00 -0.06 2 17 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.03 3 17 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 -0.03 4 15 -0.01 0.04 -0.04 -0.21 0.01 -0.21 0.29 0.00 0.08 5 1 0.15 0.10 -0.21 -0.14 0.03 -0.32 0.47 0.14 0.15 6 15 0.01 -0.04 -0.04 -0.21 0.01 0.21 -0.29 0.00 0.08 7 1 0.12 -0.15 -0.04 -0.25 0.05 0.32 -0.10 -0.19 0.21 8 6 -0.08 0.14 0.06 -0.04 -0.03 0.11 -0.04 0.06 -0.03 9 1 -0.09 0.41 -0.02 0.10 -0.02 0.20 0.07 0.11 0.04 10 1 -0.29 0.11 0.28 -0.05 -0.03 0.08 -0.13 0.05 -0.03 11 6 0.08 -0.14 0.06 -0.04 -0.03 -0.11 0.04 -0.06 -0.03 12 1 0.09 -0.41 -0.02 0.10 -0.02 -0.20 -0.07 -0.11 0.04 13 1 0.29 -0.11 0.28 -0.05 -0.03 -0.08 0.13 -0.05 -0.03 14 1 -0.15 -0.10 -0.21 -0.14 0.03 0.32 -0.47 -0.14 0.15 15 1 -0.12 0.15 -0.04 -0.25 0.05 -0.32 0.10 0.19 0.21 10 11 12 A B B Frequencies -- 315.3029 340.1819 370.8687 Red. masses -- 33.4252 1.7884 31.7274 Frc consts -- 1.9579 0.1219 2.5711 IR Inten -- 22.0426 0.1170 96.1919 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 -0.34 -0.01 0.00 0.00 0.00 0.50 0.00 2 17 0.00 0.57 0.24 0.00 0.02 0.01 0.00 -0.44 -0.19 3 17 0.00 -0.57 0.24 0.00 0.02 -0.01 0.00 -0.44 0.19 4 15 0.04 0.01 0.02 0.05 -0.03 -0.03 0.04 0.03 -0.04 5 1 0.03 0.02 0.09 0.37 0.19 0.06 0.04 0.02 -0.10 6 15 -0.04 -0.01 0.02 0.05 -0.03 0.03 0.04 0.03 0.04 7 1 -0.07 0.02 0.19 -0.24 0.28 -0.01 -0.01 0.07 -0.20 8 6 -0.01 0.02 0.03 -0.11 -0.03 0.09 -0.08 -0.01 0.06 9 1 0.00 0.05 0.03 -0.10 0.20 0.03 -0.07 0.13 0.03 10 1 -0.04 0.02 0.06 -0.18 -0.03 0.29 -0.13 -0.01 0.16 11 6 0.01 -0.02 0.03 -0.11 -0.03 -0.09 -0.08 -0.01 -0.06 12 1 0.00 -0.05 0.03 -0.10 0.20 -0.03 -0.07 0.13 -0.03 13 1 0.04 -0.02 0.06 -0.18 -0.03 -0.29 -0.13 -0.01 -0.16 14 1 -0.03 -0.02 0.09 0.37 0.19 -0.06 0.04 0.02 0.10 15 1 0.07 -0.02 0.19 -0.24 0.28 0.01 -0.01 0.07 0.20 13 14 15 A B B Frequencies -- 387.3398 430.0545 627.1356 Red. masses -- 1.2544 1.7037 2.0407 Frc consts -- 0.1109 0.1856 0.4729 IR Inten -- 0.4159 4.5457 0.5734 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 0.00 2 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.03 0.06 -0.01 -0.04 -0.05 0.04 -0.04 0.03 0.07 5 1 -0.39 -0.24 -0.13 0.34 0.21 0.11 0.01 -0.04 -0.30 6 15 -0.03 -0.06 -0.01 -0.04 -0.05 -0.04 -0.04 0.03 -0.07 7 1 -0.34 0.29 0.24 -0.30 0.24 0.36 -0.05 0.03 -0.14 8 6 -0.01 0.01 -0.01 0.09 0.04 -0.05 0.11 -0.07 0.09 9 1 0.00 0.07 -0.02 0.06 -0.04 -0.05 0.15 0.35 -0.01 10 1 -0.02 0.01 0.07 0.14 0.05 -0.09 -0.07 -0.09 0.44 11 6 0.01 -0.01 -0.01 0.09 0.04 0.05 0.11 -0.07 -0.09 12 1 0.00 -0.07 -0.02 0.06 -0.04 0.05 0.15 0.35 0.01 13 1 0.02 -0.01 0.07 0.14 0.05 0.09 -0.07 -0.09 -0.44 14 1 0.39 0.24 -0.13 0.34 0.21 -0.11 0.01 -0.04 0.30 15 1 0.34 -0.29 0.24 -0.30 0.24 -0.36 -0.05 0.03 0.14 16 17 18 A A B Frequencies -- 640.5378 722.9086 733.0813 Red. masses -- 3.4427 1.0750 1.2731 Frc consts -- 0.8322 0.3310 0.4031 IR Inten -- 2.7237 0.0040 5.3627 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 -0.06 0.02 0.10 0.00 0.01 0.01 -0.02 0.00 0.01 5 1 -0.01 0.01 -0.04 -0.11 0.07 0.49 -0.06 0.09 0.43 6 15 0.06 -0.02 0.10 0.00 -0.01 0.01 -0.02 0.00 -0.01 7 1 0.18 -0.11 0.45 -0.07 0.05 -0.23 -0.08 0.06 -0.34 8 6 0.00 0.12 -0.25 0.00 -0.02 -0.05 0.03 0.00 0.10 9 1 0.10 0.17 -0.20 -0.03 0.27 -0.16 0.19 -0.18 0.26 10 1 -0.13 0.09 -0.24 -0.02 -0.01 0.29 0.11 0.01 -0.12 11 6 0.00 -0.12 -0.25 0.00 0.02 -0.05 0.03 0.00 -0.10 12 1 -0.10 -0.17 -0.20 0.03 -0.27 -0.16 0.19 -0.18 -0.26 13 1 0.13 -0.09 -0.24 0.02 0.01 0.29 0.11 0.01 0.12 14 1 0.01 -0.01 -0.04 0.11 -0.07 0.49 -0.06 0.09 -0.43 15 1 -0.18 0.11 0.45 0.07 -0.05 -0.23 -0.08 0.06 0.34 19 20 21 A B B Frequencies -- 812.1872 813.2450 908.4646 Red. masses -- 1.2939 1.1226 1.5379 Frc consts -- 0.5029 0.4374 0.7478 IR Inten -- 46.0861 19.3589 37.5622 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 -0.02 -0.05 0.01 0.02 0.01 -0.02 0.00 -0.05 5 1 0.00 0.06 0.26 -0.14 0.03 0.36 -0.03 0.10 0.37 6 15 0.00 0.02 -0.05 0.01 0.02 -0.01 -0.02 0.00 0.05 7 1 0.14 -0.10 0.60 0.15 -0.10 0.48 -0.04 0.01 -0.33 8 6 0.06 0.00 0.04 0.00 -0.05 0.03 0.07 -0.02 -0.11 9 1 -0.09 0.02 -0.07 0.08 0.09 0.04 -0.04 0.27 -0.27 10 1 0.07 0.00 0.10 -0.24 -0.09 0.01 -0.24 -0.06 0.11 11 6 -0.06 0.00 0.04 0.00 -0.05 -0.03 0.07 -0.02 0.11 12 1 0.09 -0.02 -0.07 0.08 0.09 -0.04 -0.04 0.27 0.27 13 1 -0.07 0.00 0.10 -0.24 -0.09 -0.01 -0.24 -0.06 -0.11 14 1 0.00 -0.06 0.26 -0.14 0.03 -0.36 -0.03 0.10 -0.37 15 1 -0.14 0.10 0.60 0.15 -0.10 -0.48 -0.04 0.01 0.33 22 23 24 A A B Frequencies -- 980.7599 1022.4595 1096.2663 Red. masses -- 1.7179 1.7206 1.0415 Frc consts -- 0.9736 1.0598 0.7374 IR Inten -- 30.3548 18.6259 60.1801 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 5 1 0.08 -0.08 -0.37 -0.14 0.02 0.33 0.42 0.27 0.00 6 15 -0.01 0.01 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 7 1 0.03 -0.02 -0.08 -0.04 0.02 -0.15 0.33 -0.37 -0.07 8 6 0.18 -0.01 -0.01 0.07 0.16 0.03 -0.01 0.00 0.01 9 1 0.29 0.30 -0.02 0.34 -0.10 0.29 0.02 -0.01 0.03 10 1 0.18 0.01 0.32 0.13 0.15 -0.25 0.02 0.01 0.01 11 6 -0.18 0.01 -0.01 -0.07 -0.16 0.03 -0.01 0.00 -0.01 12 1 -0.29 -0.30 -0.02 -0.34 0.10 0.29 0.02 -0.01 -0.03 13 1 -0.18 -0.01 0.32 -0.13 -0.15 -0.25 0.02 0.01 -0.01 14 1 -0.08 0.08 -0.37 0.14 -0.02 0.33 0.42 0.27 0.00 15 1 -0.03 0.02 -0.08 0.04 -0.02 -0.15 0.33 -0.37 0.07 25 26 27 A B A Frequencies -- 1104.2719 1151.6953 1191.9380 Red. masses -- 1.0456 1.0520 1.3180 Frc consts -- 0.7512 0.8221 1.1033 IR Inten -- 1.5795 3.7182 10.5849 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 5 1 -0.41 -0.27 -0.02 -0.07 0.03 0.19 0.00 0.01 0.05 6 15 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 7 1 0.33 -0.37 -0.09 0.03 -0.02 0.08 0.05 -0.04 0.15 8 6 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.09 -0.08 -0.02 9 1 -0.03 -0.01 -0.01 -0.30 -0.09 -0.17 0.54 0.12 0.35 10 1 -0.02 -0.01 0.01 0.47 0.05 0.31 -0.09 -0.08 0.10 11 6 0.01 0.01 0.00 0.00 -0.03 -0.01 0.09 0.08 -0.02 12 1 0.03 0.01 -0.01 -0.30 -0.09 0.17 -0.54 -0.12 0.35 13 1 0.02 0.01 0.01 0.47 0.05 -0.31 0.09 0.08 0.10 14 1 0.41 0.27 -0.02 -0.07 0.03 -0.19 0.00 -0.01 0.05 15 1 -0.33 0.37 -0.09 0.03 -0.02 -0.08 -0.05 0.04 0.15 28 29 30 B A B Frequencies -- 1302.7426 1325.8164 1492.9815 Red. masses -- 1.3625 1.2154 1.0751 Frc consts -- 1.3624 1.2587 1.4119 IR Inten -- 1.3936 0.8658 13.0997 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.03 0.01 -0.04 0.02 -0.01 -0.05 0.00 0.00 0.00 6 15 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.02 0.02 -0.01 0.03 0.00 0.00 0.00 8 6 0.07 0.02 0.10 -0.08 0.04 -0.03 -0.03 -0.04 0.03 9 1 -0.51 -0.11 -0.26 -0.04 -0.13 0.05 0.03 0.48 -0.11 10 1 -0.25 -0.05 -0.27 0.59 0.16 0.30 0.29 0.01 -0.40 11 6 0.07 0.02 -0.10 0.08 -0.04 -0.03 -0.03 -0.04 -0.03 12 1 -0.51 -0.11 0.26 0.04 0.13 0.05 0.03 0.48 0.11 13 1 -0.25 -0.05 0.27 -0.59 -0.16 0.30 0.29 0.01 0.40 14 1 0.03 0.01 0.04 -0.02 0.01 -0.05 0.00 0.00 0.00 15 1 0.00 -0.01 0.02 -0.02 0.01 0.03 0.00 0.00 0.00 31 32 33 A B A Frequencies -- 1498.9543 2484.0753 2485.1811 Red. masses -- 1.0897 1.0342 1.0348 Frc consts -- 1.4425 3.7599 3.7654 IR Inten -- 3.6077 99.7336 5.2094 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 5 1 -0.01 0.00 0.00 -0.33 0.54 -0.14 -0.33 0.55 -0.15 6 15 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 7 1 0.01 -0.01 0.01 -0.20 -0.20 0.00 0.17 0.17 0.00 8 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.47 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.31 0.02 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.47 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.31 -0.02 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.33 0.54 0.14 0.33 -0.55 -0.15 15 1 -0.01 0.01 0.01 -0.20 -0.20 0.00 -0.17 -0.17 0.00 34 35 36 A B A Frequencies -- 2507.8904 2508.3033 3070.0657 Red. masses -- 1.0430 1.0434 1.0640 Frc consts -- 3.8649 3.8678 5.9087 IR Inten -- 0.1688 69.2763 4.0833 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 5 1 0.13 -0.20 0.06 -0.15 0.23 -0.07 0.00 0.00 0.00 6 15 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 0.48 0.45 -0.02 0.47 0.44 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.09 -0.25 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.62 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.09 -0.25 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 -0.62 -0.01 14 1 -0.13 0.20 0.06 -0.15 0.23 0.07 0.00 0.00 0.00 15 1 -0.48 -0.45 -0.02 0.47 0.44 0.02 0.00 0.00 0.00 37 38 39 B A B Frequencies -- 3073.6132 3124.7309 3130.2607 Red. masses -- 1.0585 1.1022 1.1061 Frc consts -- 5.8916 6.3408 6.3855 IR Inten -- 5.2794 5.3667 1.8359 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.04 -0.03 0.03 -0.04 -0.04 -0.03 0.05 0.04 9 1 -0.24 0.12 0.35 -0.35 0.15 0.51 0.30 -0.13 -0.44 10 1 0.10 -0.54 0.01 -0.05 0.30 -0.02 0.07 -0.43 0.02 11 6 0.01 0.04 0.03 -0.03 0.04 -0.04 -0.03 0.05 -0.04 12 1 -0.24 0.12 -0.35 0.35 -0.15 0.51 0.30 -0.13 0.44 13 1 0.10 -0.54 -0.01 0.05 -0.30 -0.02 0.07 -0.43 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 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 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 15 and mass 30.97376 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 15 and mass 30.97376 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 221.88318 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1829.953602313.247212730.11477 X 0.00000 0.11392 0.99349 Y 0.00000 0.99349 -0.11392 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04733 0.03744 0.03173 Rotational constants (GHZ): 0.98622 0.78018 0.66105 1 imaginary frequencies ignored. Zero-point vibrational energy 256425.4 (Joules/Mol) 61.28715 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.04 120.34 146.42 151.31 272.74 (Kelvin) 291.27 320.07 365.77 453.65 489.45 533.60 557.29 618.75 902.31 921.59 1040.10 1054.74 1168.55 1170.08 1307.08 1411.09 1471.09 1577.28 1588.80 1657.03 1714.93 1874.35 1907.55 2148.06 2156.66 3574.03 3575.62 3608.29 3608.88 4417.13 4422.24 4495.79 4503.74 Zero-point correction= 0.097667 (Hartree/Particle) Thermal correction to Energy= 0.108279 Thermal correction to Enthalpy= 0.109223 Thermal correction to Gibbs Free Energy= 0.059506 Sum of electronic and zero-point Energies= -3192.271875 Sum of electronic and thermal Energies= -3192.261263 Sum of electronic and thermal Enthalpies= -3192.260319 Sum of electronic and thermal Free Energies= -3192.310036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.946 36.142 104.638 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 42.094 Rotational 0.889 2.981 29.448 Vibrational 66.169 30.180 30.913 Vibration 1 0.596 1.974 4.510 Vibration 2 0.601 1.960 3.804 Vibration 3 0.604 1.948 3.420 Vibration 4 0.605 1.945 3.356 Vibration 5 0.633 1.854 2.232 Vibration 6 0.639 1.836 2.111 Vibration 7 0.648 1.807 1.939 Vibration 8 0.665 1.756 1.701 Vibration 9 0.703 1.644 1.334 Vibration 10 0.720 1.595 1.211 Vibration 11 0.743 1.532 1.076 Vibration 12 0.756 1.497 1.010 Vibration 13 0.791 1.405 0.858 Q Log10(Q) Ln(Q) Total Bot 0.425607D-27 -27.370992 -63.024037 Total V=0 0.357065D+18 17.552748 40.416695 Vib (Bot) 0.179476D-41 -41.745992 -96.123700 Vib (Bot) 1 0.353584D+01 0.548493 1.262952 Vib (Bot) 2 0.246080D+01 0.391077 0.900488 Vib (Bot) 3 0.201594D+01 0.304477 0.701085 Vib (Bot) 4 0.194943D+01 0.289907 0.667536 Vib (Bot) 5 0.105598D+01 0.023654 0.054465 Vib (Bot) 6 0.984025D+00 -0.006994 -0.016104 Vib (Bot) 7 0.888258D+00 -0.051461 -0.118493 Vib (Bot) 8 0.766181D+00 -0.115668 -0.266336 Vib (Bot) 9 0.597861D+00 -0.223400 -0.514397 Vib (Bot) 10 0.545778D+00 -0.262984 -0.605543 Vib (Bot) 11 0.490608D+00 -0.309266 -0.712110 Vib (Bot) 12 0.464378D+00 -0.333128 -0.767056 Vib (Bot) 13 0.405138D+00 -0.392397 -0.903528 Vib (V=0) 0.150573D+04 3.177747 7.317032 Vib (V=0) 1 0.407102D+01 0.609703 1.403894 Vib (V=0) 2 0.301109D+01 0.478723 1.102301 Vib (V=0) 3 0.257702D+01 0.411118 0.946633 Vib (V=0) 4 0.251253D+01 0.400111 0.921289 Vib (V=0) 5 0.166837D+01 0.222292 0.511846 Vib (V=0) 6 0.160377D+01 0.205142 0.472356 Vib (V=0) 7 0.151931D+01 0.181648 0.418259 Vib (V=0) 8 0.141490D+01 0.150724 0.347056 Vib (V=0) 9 0.127938D+01 0.107001 0.246378 Vib (V=0) 10 0.124018D+01 0.093486 0.215260 Vib (V=0) 11 0.120050D+01 0.079361 0.182736 Vib (V=0) 12 0.118238D+01 0.072758 0.167532 Vib (V=0) 13 0.114353D+01 0.058249 0.134124 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.129910D+09 8.113642 18.682351 Rotational 0.608468D+06 5.784238 13.318700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 -0.000032544 2 17 0.000010361 0.000017066 -0.000000064 3 17 -0.000010361 -0.000017066 -0.000000064 4 15 -0.000006577 -0.000042903 0.000011944 5 1 0.000010439 0.000007882 0.000015004 6 15 0.000006577 0.000042903 0.000011944 7 1 -0.000004384 0.000003558 -0.000003547 8 6 0.000007522 0.000016737 -0.000018587 9 1 -0.000003135 -0.000006293 0.000004369 10 1 -0.000003149 -0.000004721 0.000007153 11 6 -0.000007522 -0.000016737 -0.000018587 12 1 0.000003135 0.000006293 0.000004369 13 1 0.000003149 0.000004721 0.000007153 14 1 -0.000010439 -0.000007882 0.000015004 15 1 0.000004384 -0.000003558 -0.000003547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042903 RMS 0.000013710 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 --- -0.00012 0.00129 0.00185 0.00274 0.00594 Eigenvalues --- 0.00658 0.01091 0.01338 0.01659 0.02337 Eigenvalues --- 0.02413 0.02813 0.03150 0.03478 0.04450 Eigenvalues --- 0.04545 0.04832 0.05761 0.06351 0.06893 Eigenvalues --- 0.09203 0.09554 0.10501 0.13329 0.13962 Eigenvalues --- 0.15492 0.16026 0.23890 0.25064 0.33775 Eigenvalues --- 0.43778 0.44988 0.48137 0.48473 0.52562 Eigenvalues --- 0.66561 0.75614 0.81281 0.87540 Eigenvalue 1 is -1.18D-04 should be greater than 0.000000 Eigenvector: Z2 Z3 Y12 Y9 Z10 1 0.35152 -0.35152 -0.33410 -0.33410 -0.26017 Z13 Z5 Z14 Y13 Y10 1 0.26017 -0.18966 0.18966 -0.18693 -0.18693 Angle between quadratic step and forces= 70.36 degrees. ClnCor: largest displacement from symmetrization is 2.79D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.24D-18 for atom 2. TrRot= 0.000000 0.000000 -0.000189 -0.000153 0.000000 -0.000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.47405 -0.00003 0.00000 -0.00020 -0.00039 1.47366 X2 0.00000 0.00001 0.00000 0.00386 0.00506 0.00506 Y2 3.91667 0.00002 0.00000 0.00043 0.00043 3.91710 Z2 2.93419 0.00000 0.00000 -0.00073 -0.00092 2.93327 X3 0.00000 -0.00001 0.00000 -0.00386 -0.00506 -0.00506 Y3 -3.91667 -0.00002 0.00000 -0.00043 -0.00043 -3.91710 Z3 2.93419 0.00000 0.00000 -0.00073 -0.00092 2.93327 X4 -3.03619 -0.00001 0.00000 0.00015 0.00012 -3.03606 Y4 -0.09799 -0.00004 0.00000 -0.00194 -0.00101 -0.09900 Z4 -1.76726 0.00001 0.00000 0.00035 0.00016 -1.76710 X5 -4.41267 0.00001 0.00000 -0.00077 -0.00013 -4.41280 Y5 2.10635 0.00001 0.00000 -0.00236 -0.00101 2.10533 Z5 -2.37109 0.00002 0.00000 0.00083 0.00065 -2.37045 X6 3.03619 0.00001 0.00000 -0.00015 -0.00012 3.03606 Y6 0.09799 0.00004 0.00000 0.00194 0.00101 0.09900 Z6 -1.76726 0.00001 0.00000 0.00035 0.00016 -1.76710 X7 4.98844 0.00000 0.00000 -0.00116 -0.00058 4.98786 Y7 1.90772 0.00000 0.00000 0.00297 0.00145 1.90917 Z7 -1.86800 0.00000 0.00000 0.00042 0.00023 -1.86777 X8 1.26255 0.00001 0.00000 -0.00039 -0.00017 1.26239 Y8 0.72728 0.00002 0.00000 0.00072 0.00033 0.72761 Z8 -4.75596 -0.00002 0.00000 0.00019 0.00000 -4.75596 X9 2.39282 0.00000 0.00000 -0.00007 0.00000 2.39282 Y9 0.23953 -0.00001 0.00000 0.00112 0.00039 0.23992 Z9 -6.41699 0.00000 0.00000 0.00031 0.00012 -6.41687 X10 0.91548 0.00000 0.00000 -0.00156 -0.00071 0.91477 Y10 2.76886 0.00000 0.00000 0.00050 0.00022 2.76908 Z10 -4.81707 0.00001 0.00000 0.00014 -0.00005 -4.81712 X11 -1.26255 -0.00001 0.00000 0.00039 0.00017 -1.26239 Y11 -0.72728 -0.00002 0.00000 -0.00072 -0.00033 -0.72761 Z11 -4.75596 -0.00002 0.00000 0.00019 0.00000 -4.75596 X12 -2.39282 0.00000 0.00000 0.00007 0.00000 -2.39282 Y12 -0.23953 0.00001 0.00000 -0.00112 -0.00039 -0.23992 Z12 -6.41699 0.00000 0.00000 0.00031 0.00012 -6.41687 X13 -0.91548 0.00000 0.00000 0.00156 0.00071 -0.91477 Y13 -2.76886 0.00000 0.00000 -0.00050 -0.00022 -2.76908 Z13 -4.81707 0.00001 0.00000 0.00014 -0.00005 -4.81712 X14 4.41267 -0.00001 0.00000 0.00077 0.00013 4.41280 Y14 -2.10635 -0.00001 0.00000 0.00236 0.00101 -2.10533 Z14 -2.37109 0.00002 0.00000 0.00083 0.00065 -2.37045 X15 -4.98844 0.00000 0.00000 0.00116 0.00058 -4.98786 Y15 -1.90772 0.00000 0.00000 -0.00297 -0.00145 -1.90917 Z15 -1.86800 0.00000 0.00000 0.00042 0.00023 -1.86777 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005059 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-1.018287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|UB3LYP|6-31G(d)|C2H8Cl2Ni1P2(3)|HC 3014|13-May-2016|0||# freq ub3lyp/6-31g(d) geom=connectivity int=ultra fine scf=conver=9 pop=(full,nbo)||tet_NiCl2DHpe_opt_3-21G||0,3|Ni,0.,0 .,0.780034|Cl,0.,2.072611,1.552704|Cl,0.,-2.072611,1.552704|P,-1.60668 1,-0.051853,-0.935195|H,-2.335087,1.11463,-1.254727|P,1.606681,0.05185 3,-0.935195|H,2.63977,1.00952,-0.988502|C,0.668114,0.384861,-2.516746| H,1.266227,0.126753,-3.395725|H,0.484452,1.465218,-2.549086|C,-0.66811 4,-0.384861,-2.516746|H,-1.266227,-0.126753,-3.395725|H,-0.484452,-1.4 65218,-2.549086|H,2.335087,-1.11463,-1.254727|H,-2.63977,-1.00952,-0.9 88502||Version=EM64W-G09RevD.01|State=3-B|HF=-3192.3695422|S2=2.005668 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File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 16:34:06 2016.