Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/298435/Gau-13077.inp" -scrdir="/scratch/webmo-13362/298435/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13078. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Sep-2018 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---- PCl3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 2.08946 B2 2.08946 B3 2.08946 A1 100.80118 A2 100.80118 D1 103.33359 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.089458 3 17 0 2.052440 0.000000 -0.391568 4 17 0 -0.473334 -1.997114 -0.391568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.089458 0.000000 3 Cl 2.089458 3.219938 0.000000 4 Cl 2.089458 3.219938 3.219938 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.737068 2 17 0 0.000000 1.859032 -0.216785 3 17 0 -1.609969 -0.929516 -0.216785 4 17 0 1.609969 -0.929516 -0.216785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4891137 2.4891137 1.3939296 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3480000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2750000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 140 basis functions, 233 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 336.2304536770 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 6.61D-04 NBF= 85 55 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 85 55 ExpMin= 3.48D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1722.13262043 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58005-101.58005-101.58005 -77.19883 -9.49400 Alpha occ. eigenvalues -- -9.49399 -9.49399 -7.25740 -7.25740 -7.25740 Alpha occ. eigenvalues -- -7.24948 -7.24948 -7.24948 -7.24922 -7.24922 Alpha occ. eigenvalues -- -7.24922 -6.68277 -4.84432 -4.84432 -4.83939 Alpha occ. eigenvalues -- -0.90474 -0.84735 -0.84735 -0.62396 -0.46268 Alpha occ. eigenvalues -- -0.46268 -0.41903 -0.37304 -0.37304 -0.34377 Alpha occ. eigenvalues -- -0.34377 -0.33377 -0.30304 Alpha virt. eigenvalues -- -0.07654 -0.06942 -0.06942 0.00174 0.03358 Alpha virt. eigenvalues -- 0.03616 0.03616 0.06261 0.06261 0.08287 Alpha virt. eigenvalues -- 0.08287 0.08550 0.11179 0.11715 0.12479 Alpha virt. eigenvalues -- 0.12479 0.14731 0.14731 0.16960 0.20278 Alpha virt. eigenvalues -- 0.20278 0.22591 0.22591 0.22909 0.26308 Alpha virt. eigenvalues -- 0.34573 0.34573 0.39755 0.42043 0.42217 Alpha virt. eigenvalues -- 0.42217 0.44034 0.44034 0.44102 0.44605 Alpha virt. eigenvalues -- 0.44774 0.44774 0.45014 0.46927 0.46927 Alpha virt. eigenvalues -- 0.53893 0.53893 0.58749 0.61656 0.61656 Alpha virt. eigenvalues -- 0.61682 0.67343 0.67343 0.70256 0.73250 Alpha virt. eigenvalues -- 0.73812 0.73812 1.08764 1.08764 1.14538 Alpha virt. eigenvalues -- 1.58467 1.66700 1.66700 1.88446 1.89964 Alpha virt. eigenvalues -- 1.89964 2.03750 2.03750 2.20404 2.20647 Alpha virt. eigenvalues -- 2.20647 2.23154 2.23504 2.23504 2.29395 Alpha virt. eigenvalues -- 2.29395 2.30687 2.31964 2.33503 2.33503 Alpha virt. eigenvalues -- 2.34388 2.37657 2.37657 2.43579 2.43579 Alpha virt. eigenvalues -- 2.44928 2.52136 2.57073 2.57073 2.67770 Alpha virt. eigenvalues -- 2.70897 2.70897 6.75842 9.66470 9.66470 Alpha virt. eigenvalues -- 9.74731 13.79593 13.92660 13.92660 25.81911 Alpha virt. eigenvalues -- 25.82162 25.82596 25.82596 25.85214 25.85214 Alpha virt. eigenvalues -- 26.43385 26.45721 26.45721 162.88157 215.65008 Alpha virt. eigenvalues -- 215.65008 215.75477 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -101.58005-101.58005-101.58005 -77.19883 -9.49400 1 1 P 1S 0.00000 0.00000 0.00000 0.41907 0.00000 2 2S 0.00000 0.00000 0.00000 0.64599 0.00001 3 3S 0.00000 0.00000 0.00000 0.01410 -0.00009 4 4S 0.00001 0.00000 0.00000 -0.00434 0.00019 5 5S -0.00015 0.00000 0.00000 0.00185 -0.00270 6 6S 0.00061 0.00000 0.00000 -0.00168 0.01094 7 7S -0.00142 0.00000 0.00000 -0.00209 -0.03076 8 7PX 0.00000 0.00000 0.00032 0.00000 0.00000 9 7PY 0.00000 -0.00032 0.00000 0.00000 0.00000 10 7PZ 0.00053 0.00000 0.00000 0.00040 0.01127 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.00017 0.00002 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PZ -0.00001 0.00000 0.00000 0.00006 -0.00008 17 10PX 0.00000 0.00000 0.00002 0.00000 0.00000 18 10PY 0.00000 -0.00002 0.00000 0.00000 0.00000 19 10PZ 0.00004 0.00000 0.00000 -0.00003 0.00061 20 11PX 0.00000 0.00000 -0.00015 0.00000 0.00000 21 11PY 0.00000 0.00015 0.00000 0.00000 0.00000 22 11PZ -0.00015 0.00000 0.00000 -0.00004 -0.00257 23 12PX 0.00000 0.00000 -0.00013 0.00000 0.00000 24 12PY 0.00000 0.00013 0.00000 0.00000 0.00000 25 12PZ -0.00026 0.00000 0.00000 0.00069 -0.00473 26 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00007 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00001 0.00000 0.00000 0.00000 -0.00026 32 14D+1 0.00000 0.00000 0.00007 0.00000 0.00000 33 14D-1 0.00000 -0.00007 0.00000 0.00000 0.00000 34 14D+2 0.00000 -0.00005 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00005 0.00000 0.00000 36 2 Cl 1S 0.23764 0.33608 0.00000 0.00000 -0.07032 37 2S 0.37763 0.53405 0.00000 0.00000 -0.18878 38 3S 0.00867 0.01224 0.00000 0.00000 0.28735 39 4S -0.00230 -0.00323 0.00000 0.00000 0.35231 40 5S 0.00093 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0.00000 0.00000 0.00000 0.00000 135 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 137 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 138 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 139 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 140 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 13D 0 0.00014 132 13D+1 0.00000 0.00038 133 13D-1 0.00000 0.00000 0.00015 134 13D+2 0.00000 0.00000 0.00000 0.00022 135 13D-2 0.00000 0.00000 0.00000 0.00000 0.00035 136 14D 0 0.00018 0.00000 0.00000 0.00000 0.00000 137 14D+1 0.00000 0.00040 0.00000 0.00000 0.00000 138 14D-1 0.00000 0.00000 0.00017 0.00000 0.00000 139 14D+2 0.00000 0.00000 0.00000 0.00025 0.00000 140 14D-2 0.00000 0.00000 0.00000 0.00000 0.00037 136 137 138 139 140 136 14D 0 0.00134 137 14D+1 0.00000 0.00230 138 14D-1 0.00000 0.00000 0.00111 139 14D+2 0.00000 0.00000 0.00000 0.00169 140 14D-2 0.00000 0.00000 0.00000 0.00000 0.00221 Gross orbital populations: 1 1 1 P 1S 0.79238 2 2S 1.17477 3 3S 0.91732 4 4S 1.06486 5 5S 1.09025 6 6S 0.81670 7 7S 0.31412 8 7PX 0.06127 9 7PY 0.06127 10 7PZ 0.03150 11 8PX 0.67140 12 8PY 0.67140 13 8PZ 0.67877 14 9PX 1.28222 15 9PY 1.28222 16 9PZ 1.27857 17 10PX 0.16820 18 10PY 0.16820 19 10PZ 0.22635 20 11PX 0.47731 21 11PY 0.47731 22 11PZ 0.67619 23 12PX 0.05064 24 12PY 0.05064 25 12PZ 0.13478 26 13D 0 0.00424 27 13D+1 0.00703 28 13D-1 0.00703 29 13D+2 0.00871 30 13D-2 0.00871 31 14D 0 0.05297 32 14D+1 0.06529 33 14D-1 0.06529 34 14D+2 0.08449 35 14D-2 0.08449 36 2 Cl 1S 0.77731 37 2S 1.18766 38 3S 0.89283 39 4S 1.09070 40 5S 1.02149 41 6S 1.03306 42 7S -0.14551 43 7PX -0.04502 44 7PY -0.04920 45 7PZ -0.04471 46 8PX 1.54389 47 8PY 1.55020 48 8PZ 1.54503 49 9PX 0.42798 50 9PY 0.41631 51 9PZ 0.42586 52 10PX 0.38715 53 10PY 0.31805 54 10PZ 0.37446 55 11PX 1.04793 56 11PY 0.85858 57 11PZ 1.01256 58 12PX 0.53599 59 12PY 0.30450 60 12PZ 0.48991 61 13D 0 0.00048 62 13D+1 0.00011 63 13D-1 0.00173 64 13D+2 0.00142 65 13D-2 0.00054 66 14D 0 0.00494 67 14D+1 0.00140 68 14D-1 0.01418 69 14D+2 0.01069 70 14D-2 0.00520 71 3 Cl 1S 0.77731 72 2S 1.18766 73 3S 0.89283 74 4S 1.09070 75 5S 1.02149 76 6S 1.03306 77 7S -0.14551 78 7PX -0.04815 79 7PY -0.04606 80 7PZ -0.04471 81 8PX 1.54862 82 8PY 1.54547 83 8PZ 1.54503 84 9PX 0.41923 85 9PY 0.42506 86 9PZ 0.42586 87 10PX 0.33532 88 10PY 0.36988 89 10PZ 0.37446 90 11PX 0.90591 91 11PY 1.00059 92 11PZ 1.01256 93 12PX 0.36237 94 12PY 0.47812 95 12PZ 0.48991 96 13D 0 0.00048 97 13D+1 0.00132 98 13D-1 0.00052 99 13D+2 0.00076 100 13D-2 0.00120 101 14D 0 0.00494 102 14D+1 0.01099 103 14D-1 0.00459 104 14D+2 0.00657 105 14D-2 0.00932 106 4 Cl 1S 0.77731 107 2S 1.18766 108 3S 0.89283 109 4S 1.09070 110 5S 1.02149 111 6S 1.03306 112 7S -0.14551 113 7PX -0.04815 114 7PY -0.04606 115 7PZ -0.04471 116 8PX 1.54862 117 8PY 1.54547 118 8PZ 1.54503 119 9PX 0.41923 120 9PY 0.42506 121 9PZ 0.42586 122 10PX 0.33532 123 10PY 0.36988 124 10PZ 0.37446 125 11PX 0.90591 126 11PY 1.00059 127 11PZ 1.01256 128 12PX 0.36237 129 12PY 0.47812 130 12PZ 0.48991 131 13D 0 0.00048 132 13D+1 0.00132 133 13D-1 0.00052 134 13D+2 0.00076 135 13D-2 0.00120 136 14D 0 0.00494 137 14D+1 0.01099 138 14D-1 0.00459 139 14D+2 0.00657 140 14D-2 0.00932 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.907612 0.033092 0.033092 0.033092 2 Cl 0.033092 17.001742 -0.018565 -0.018565 3 Cl 0.033092 -0.018565 17.001742 -0.018565 4 Cl 0.033092 -0.018565 -0.018565 17.001742 Mulliken charges: 1 1 P -0.006889 2 Cl 0.002296 3 Cl 0.002296 4 Cl 0.002296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.006889 2 Cl 0.002296 3 Cl 0.002296 4 Cl 0.002296 Electronic spatial extent (au): = 780.8726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7633 Tot= 0.7633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2935 YY= -51.2935 ZZ= -50.4660 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2758 YY= -0.2758 ZZ= 0.5517 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8849 ZZZ= -3.5670 XYY= 0.0000 XXY= -1.8849 XXZ= -3.0401 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0401 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.8605 YYYY= -443.8605 ZZZZ= -118.1431 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -5.4233 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.9535 XXZZ= -93.2546 YYZZ= -93.2546 XXYZ= 5.4233 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.362304536770D+02 E-N=-4.766112102972D+03 KE= 1.718283740681D+03 Symmetry A' KE= 1.181993910713D+03 Symmetry A" KE= 5.362898299681D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.580050 137.005492 2 (E)--O -101.580050 137.005592 3 (E)--O -101.580050 137.005592 4 (A1)--O -77.198830 106.093473 5 (A1)--O -9.494001 21.497221 6 (E)--O -9.493988 21.497123 7 (E)--O -9.493988 21.497123 8 (E)--O -7.257405 20.535372 9 (E)--O -7.257405 20.535372 10 (A1)--O -7.257404 20.535086 11 (A2)--O -7.249477 20.550028 12 (E)--O -7.249477 20.549925 13 (E)--O -7.249477 20.549925 14 (E)--O -7.249218 20.550435 15 (E)--O -7.249218 20.550435 16 (A1)--O -7.249218 20.550341 17 (A1)--O -6.682772 15.638506 18 (E)--O -4.844318 14.793027 19 (E)--O -4.844318 14.793027 20 (A1)--O -4.839388 14.807621 21 (A1)--O -0.904736 2.690064 22 (E)--O -0.847350 3.203381 23 (E)--O -0.847350 3.203381 24 (A1)--O -0.623962 2.786195 25 (E)--O -0.462685 2.237513 26 (E)--O -0.462685 2.237513 27 (A1)--O -0.419028 1.882426 28 (E)--O -0.373036 2.227924 29 (E)--O -0.373036 2.227924 30 (E)--O -0.343773 2.450571 31 (E)--O -0.343773 2.450571 32 (A2)--O -0.333768 2.544024 33 (A1)--O -0.303044 2.459666 34 (A1)--V -0.076537 2.518070 35 (E)--V -0.069419 2.108020 36 (E)--V -0.069419 2.108020 37 (A1)--V 0.001743 0.363289 38 (A1)--V 0.033580 0.280927 39 (E)--V 0.036162 0.407490 40 (E)--V 0.036162 0.407490 41 (E)--V 0.062613 0.325660 42 (E)--V 0.062613 0.325660 43 (E)--V 0.082871 0.362483 44 (E)--V 0.082871 0.362483 45 (A1)--V 0.085500 0.406268 46 (A1)--V 0.111788 0.710911 47 (A2)--V 0.117154 0.345023 48 (E)--V 0.124792 0.417401 49 (E)--V 0.124792 0.417401 50 (E)--V 0.147308 0.568225 51 (E)--V 0.147308 0.568225 52 (A1)--V 0.169598 0.568993 53 (E)--V 0.202779 1.362012 54 (E)--V 0.202779 1.362012 55 (E)--V 0.225911 1.218168 56 (E)--V 0.225911 1.218168 57 (A1)--V 0.229089 1.188168 58 (A1)--V 0.263076 1.187036 59 (E)--V 0.345727 1.238929 60 (E)--V 0.345727 1.238929 61 (A1)--V 0.397554 1.595563 62 (A2)--V 0.420435 1.541698 63 (E)--V 0.422165 1.504642 64 (E)--V 0.422165 1.504642 65 (E)--V 0.440345 1.609091 66 (E)--V 0.440345 1.609091 67 (A2)--V 0.441015 1.604943 68 (A1)--V 0.446048 1.630216 69 (E)--V 0.447740 1.615420 70 (E)--V 0.447740 1.615420 71 (A1)--V 0.450141 1.754399 72 (E)--V 0.469269 1.700417 73 (E)--V 0.469269 1.700417 74 (E)--V 0.538933 1.895359 75 (E)--V 0.538933 1.895359 76 (A2)--V 0.587486 1.943228 77 (E)--V 0.616559 1.979738 78 (E)--V 0.616559 1.979738 79 (A1)--V 0.616817 2.462839 80 (E)--V 0.673433 2.184976 81 (E)--V 0.673433 2.184976 82 (A1)--V 0.702558 2.521123 83 (A1)--V 0.732502 2.091893 84 (E)--V 0.738116 2.870123 85 (E)--V 0.738116 2.870123 86 (E)--V 1.087639 4.099315 87 (E)--V 1.087639 4.099315 88 (A1)--V 1.145378 4.208915 89 (A1)--V 1.584668 5.421402 90 (E)--V 1.666999 5.422826 91 (E)--V 1.666999 5.422826 92 (A1)--V 1.884463 4.308048 93 (E)--V 1.899645 4.381070 94 (E)--V 1.899645 4.381070 95 (E)--V 2.037496 4.769369 96 (E)--V 2.037496 4.769369 97 (A2)--V 2.204041 8.089909 98 (E)--V 2.206472 8.081888 99 (E)--V 2.206472 8.081888 100 (A1)--V 2.231535 8.329926 101 (E)--V 2.235037 8.103489 102 (E)--V 2.235037 8.103489 103 (E)--V 2.293952 6.416028 104 (E)--V 2.293952 6.416028 105 (A1)--V 2.306866 5.992338 106 (A2)--V 2.319643 5.595930 107 (E)--V 2.335025 5.794204 108 (E)--V 2.335025 5.794204 109 (A1)--V 2.343878 7.478030 110 (E)--V 2.376565 6.459151 111 (E)--V 2.376565 6.459151 112 (E)--V 2.435790 5.720058 113 (E)--V 2.435790 5.720058 114 (A2)--V 2.449275 5.992171 115 (A1)--V 2.521362 5.865995 116 (E)--V 2.570728 5.880542 117 (E)--V 2.570728 5.880542 118 (A1)--V 2.677695 6.530865 119 (E)--V 2.708967 6.888192 120 (E)--V 2.708967 6.888192 121 (A1)--V 6.758423 26.402286 122 (E)--V 9.664703 37.222478 123 (E)--V 9.664703 37.222478 124 (A1)--V 9.747308 37.275086 125 (A1)--V 13.795934 44.232993 126 (E)--V 13.926596 44.342206 127 (E)--V 13.926596 44.342206 128 (A1)--V 25.819108 44.054173 129 (A2)--V 25.821620 44.063743 130 (E)--V 25.825963 44.075576 131 (E)--V 25.825963 44.075576 132 (E)--V 25.852141 44.127124 133 (E)--V 25.852141 44.127124 134 (A1)--V 26.433855 45.437490 135 (E)--V 26.457207 45.520176 136 (E)--V 26.457207 45.520176 137 (A1)--V 162.881572 421.206191 138 (E)--V 215.650076 553.026696 139 (E)--V 215.650076 553.026696 140 (A1)--V 215.754765 553.143226 Total kinetic energy from orbitals= 1.718283740681D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/298435/Gau-13078.EIn" output file "/scratch/webmo-13362/298435/Gau-13078.EOu" message file "/scratch/webmo-13362/298435/Gau-13078.EMs" fchk file "/scratch/webmo-13362/298435/Gau-13078.EFC" mat. el file "/scratch/webmo-13362/298435/Gau-13078.EUF" Writing Wrt12E file "/scratch/webmo-13362/298435/Gau-13078.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 9870 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: PCl3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -77.04479 2 P 1 s Cor( 2s) 1.99998 -6.83622 3 P 1 s Val( 3s) 1.74638 -0.54309 4 P 1 s Ryd( 4s) 0.00947 0.63252 5 P 1 s Ryd( 5s) 0.00004 0.97822 6 P 1 s Ryd( 6s) 0.00000 19.71212 7 P 1 s Ryd( 7s) 0.00000 148.97066 8 P 1 px Cor( 2p) 1.99999 -4.84428 9 P 1 px Val( 3p) 0.63050 -0.19684 10 P 1 px Ryd( 4p) 0.00714 0.54691 11 P 1 px Ryd( 5p) 0.00041 0.41456 12 P 1 px Ryd( 6p) 0.00022 2.91698 13 P 1 px Ryd( 7p) 0.00000 11.96041 14 P 1 py Cor( 2p) 1.99999 -4.84428 15 P 1 py Val( 3p) 0.63050 -0.19684 16 P 1 py Ryd( 4p) 0.00714 0.54691 17 P 1 py Ryd( 5p) 0.00041 0.41456 18 P 1 py Ryd( 6p) 0.00022 2.91698 19 P 1 py Ryd( 7p) 0.00000 11.96041 20 P 1 pz Cor( 2p) 1.99999 -4.83977 21 P 1 pz Val( 3p) 1.07287 -0.22635 22 P 1 pz Ryd( 4p) 0.00377 0.52234 23 P 1 pz Ryd( 5p) 0.00078 0.54212 24 P 1 pz Ryd( 6p) 0.00037 2.83620 25 P 1 pz Ryd( 7p) 0.00001 11.87002 26 P 1 dxy Ryd( 3d) 0.02057 0.42129 27 P 1 dxy Ryd( 4d) 0.00003 2.06454 28 P 1 dxz Ryd( 3d) 0.01907 0.44287 29 P 1 dxz Ryd( 4d) 0.00003 2.26044 30 P 1 dyz Ryd( 3d) 0.01907 0.44287 31 P 1 dyz Ryd( 4d) 0.00003 2.26044 32 P 1 dx2y2 Ryd( 3d) 0.02057 0.42129 33 P 1 dx2y2 Ryd( 4d) 0.00003 2.06454 34 P 1 dz2 Ryd( 3d) 0.01324 0.35088 35 P 1 dz2 Ryd( 4d) 0.00004 1.92418 36 Cl 2 s Cor( 1s) 2.00000 -101.36271 37 Cl 2 s Cor( 2s) 1.99999 -9.71118 38 Cl 2 s Val( 3s) 1.91927 -0.79213 39 Cl 2 s Ryd( 4s) 0.00168 0.45802 40 Cl 2 s Ryd( 5s) 0.00016 1.83137 41 Cl 2 s Ryd( 6s) 0.00000 17.49375 42 Cl 2 s Ryd( 7s) 0.00000 207.16593 43 Cl 2 px Cor( 2p) 2.00000 -7.24948 44 Cl 2 px Val( 3p) 1.93061 -0.35000 45 Cl 2 px Ryd( 4p) 0.00057 0.27702 46 Cl 2 px Ryd( 5p) 0.00011 0.42375 47 Cl 2 px Ryd( 6p) 0.00000 2.20453 48 Cl 2 px Ryd( 7p) 0.00000 25.79904 49 Cl 2 py Cor( 2p) 2.00000 -7.25593 50 Cl 2 py Val( 3p) 1.54125 -0.34463 51 Cl 2 py Ryd( 4p) 0.00172 0.36344 52 Cl 2 py Ryd( 5p) 0.00013 0.53434 53 Cl 2 py Ryd( 6p) 0.00003 2.35524 54 Cl 2 py Ryd( 7p) 0.00000 25.67309 55 Cl 2 pz Cor( 2p) 2.00000 -7.25072 56 Cl 2 pz Val( 3p) 1.85222 -0.34823 57 Cl 2 pz Ryd( 4p) 0.00102 0.28120 58 Cl 2 pz Ryd( 5p) 0.00016 0.41087 59 Cl 2 pz Ryd( 6p) 0.00001 2.22153 60 Cl 2 pz Ryd( 7p) 0.00000 25.78162 61 Cl 2 dxy Ryd( 3d) 0.00243 0.49954 62 Cl 2 dxy Ryd( 4d) 0.00003 2.41731 63 Cl 2 dxz Ryd( 3d) 0.00082 0.45547 64 Cl 2 dxz Ryd( 4d) 0.00000 2.34507 65 Cl 2 dyz Ryd( 3d) 0.00608 0.54201 66 Cl 2 dyz Ryd( 4d) 0.00003 2.47219 67 Cl 2 dx2y2 Ryd( 3d) 0.00531 0.52093 68 Cl 2 dx2y2 Ryd( 4d) 0.00002 2.45736 69 Cl 2 dz2 Ryd( 3d) 0.00204 0.47821 70 Cl 2 dz2 Ryd( 4d) 0.00002 2.37633 71 Cl 3 s Cor( 1s) 2.00000 -101.36271 72 Cl 3 s Cor( 2s) 1.99999 -9.71118 73 Cl 3 s Val( 3s) 1.91927 -0.79213 74 Cl 3 s Ryd( 4s) 0.00168 0.45802 75 Cl 3 s Ryd( 5s) 0.00016 1.83137 76 Cl 3 s Ryd( 6s) 0.00000 17.49375 77 Cl 3 s Ryd( 7s) 0.00000 207.16593 78 Cl 3 px Cor( 2p) 2.00000 -7.25432 79 Cl 3 px Val( 3p) 1.63859 -0.34597 80 Cl 3 px Ryd( 4p) 0.00143 0.34183 81 Cl 3 px Ryd( 5p) 0.00013 0.50669 82 Cl 3 px Ryd( 6p) 0.00003 2.31756 83 Cl 3 px Ryd( 7p) 0.00000 25.70457 84 Cl 3 py Cor( 2p) 2.00000 -7.25109 85 Cl 3 py Val( 3p) 1.83327 -0.34866 86 Cl 3 py Ryd( 4p) 0.00085 0.29863 87 Cl 3 py Ryd( 5p) 0.00012 0.45139 88 Cl 3 py Ryd( 6p) 0.00001 2.24221 89 Cl 3 py Ryd( 7p) 0.00000 25.76755 90 Cl 3 pz Cor( 2p) 2.00000 -7.25072 91 Cl 3 pz Val( 3p) 1.85222 -0.34823 92 Cl 3 pz Ryd( 4p) 0.00102 0.28120 93 Cl 3 pz Ryd( 5p) 0.00016 0.41087 94 Cl 3 pz Ryd( 6p) 0.00001 2.22153 95 Cl 3 pz Ryd( 7p) 0.00000 25.78162 96 Cl 3 dxy Ryd( 3d) 0.00459 0.51558 97 Cl 3 dxy Ryd( 4d) 0.00002 2.44735 98 Cl 3 dxz Ryd( 3d) 0.00476 0.52038 99 Cl 3 dxz Ryd( 4d) 0.00002 2.44041 100 Cl 3 dyz Ryd( 3d) 0.00213 0.47711 101 Cl 3 dyz Ryd( 4d) 0.00001 2.37685 102 Cl 3 dx2y2 Ryd( 3d) 0.00315 0.50489 103 Cl 3 dx2y2 Ryd( 4d) 0.00003 2.42732 104 Cl 3 dz2 Ryd( 3d) 0.00204 0.47821 105 Cl 3 dz2 Ryd( 4d) 0.00002 2.37633 106 Cl 4 s Cor( 1s) 2.00000 -101.36271 107 Cl 4 s Cor( 2s) 1.99999 -9.71118 108 Cl 4 s Val( 3s) 1.91927 -0.79213 109 Cl 4 s Ryd( 4s) 0.00168 0.45802 110 Cl 4 s Ryd( 5s) 0.00016 1.83137 111 Cl 4 s Ryd( 6s) 0.00000 17.49375 112 Cl 4 s Ryd( 7s) 0.00000 207.16593 113 Cl 4 px Cor( 2p) 2.00000 -7.25432 114 Cl 4 px Val( 3p) 1.63859 -0.34597 115 Cl 4 px Ryd( 4p) 0.00143 0.34183 116 Cl 4 px Ryd( 5p) 0.00013 0.50669 117 Cl 4 px Ryd( 6p) 0.00003 2.31756 118 Cl 4 px Ryd( 7p) 0.00000 25.70457 119 Cl 4 py Cor( 2p) 2.00000 -7.25109 120 Cl 4 py Val( 3p) 1.83327 -0.34866 121 Cl 4 py Ryd( 4p) 0.00085 0.29863 122 Cl 4 py Ryd( 5p) 0.00012 0.45139 123 Cl 4 py Ryd( 6p) 0.00001 2.24221 124 Cl 4 py Ryd( 7p) 0.00000 25.76755 125 Cl 4 pz Cor( 2p) 2.00000 -7.25072 126 Cl 4 pz Val( 3p) 1.85222 -0.34823 127 Cl 4 pz Ryd( 4p) 0.00102 0.28120 128 Cl 4 pz Ryd( 5p) 0.00016 0.41087 129 Cl 4 pz Ryd( 6p) 0.00001 2.22153 130 Cl 4 pz Ryd( 7p) 0.00000 25.78162 131 Cl 4 dxy Ryd( 3d) 0.00459 0.51558 132 Cl 4 dxy Ryd( 4d) 0.00002 2.44735 133 Cl 4 dxz Ryd( 3d) 0.00476 0.52038 134 Cl 4 dxz Ryd( 4d) 0.00002 2.44041 135 Cl 4 dyz Ryd( 3d) 0.00213 0.47711 136 Cl 4 dyz Ryd( 4d) 0.00001 2.37685 137 Cl 4 dx2y2 Ryd( 3d) 0.00315 0.50489 138 Cl 4 dx2y2 Ryd( 4d) 0.00003 2.42732 139 Cl 4 dz2 Ryd( 3d) 0.00204 0.47821 140 Cl 4 dz2 Ryd( 4d) 0.00002 2.37633 Population inversion found on atom P 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 0.79714 9.99995 4.08024 0.12267 14.20286 Cl 2 -0.26571 9.99999 7.24335 0.02238 17.26571 Cl 3 -0.26571 9.99999 7.24335 0.02238 17.26571 Cl 4 -0.26571 9.99999 7.24335 0.02238 17.26571 ==================================================================== * Total * 0.00000 39.99991 25.81028 0.18981 66.00000 Natural Population --------------------------------------------------------- Core 39.99991 ( 99.9998% of 40) Valence 25.81028 ( 99.2703% of 26) Natural Minimal Basis 65.81019 ( 99.7124% of 66) Natural Rydberg Basis 0.18981 ( 0.2876% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.75)3p( 2.33)4s( 0.01)3d( 0.09)4p( 0.02) Cl 2 [core]3s( 1.92)3p( 5.32)3d( 0.02) Cl 3 [core]3s( 1.92)3p( 5.32)3d( 0.02) Cl 4 [core]3s( 1.92)3p( 5.32)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 65.60004 0.39996 20 3 0 10 0 0 2 2 1.45 65.60004 0.39996 20 3 0 10 0 0 3 2 1.90 65.60004 0.39996 20 3 0 10 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 39.99991 (100.000% of 40) Valence Lewis 25.60014 ( 98.462% of 26) ================== ============================= Total Lewis 65.60004 ( 99.394% of 66) ----------------------------------------------------- Valence non-Lewis 0.29348 ( 0.445% of 66) Rydberg non-Lewis 0.10648 ( 0.161% of 66) ================== ============================= Total non-Lewis 0.39996 ( 0.606% of 66) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) P 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 2. (1.99998) CR ( 2) P 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 3. (1.99999) CR ( 3) P 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 4. (1.99999) CR ( 4) P 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 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 5. (1.99999) CR ( 5) P 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 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 6. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 2 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 8. (2.00000) CR ( 3)Cl 2 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 9. (2.00000) 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 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 10. (2.00000) 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 0.0000 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 11. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 2)Cl 3 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 13. (2.00000) CR ( 3)Cl 3 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 14. (2.00000) 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 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 15. (2.00000) 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 0.0000 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 16. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 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. (1.99999) CR ( 2)Cl 4 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 18. (2.00000) CR ( 3)Cl 4 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 19. (2.00000) CR ( 4)Cl 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 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 20. (2.00000) CR ( 5)Cl 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 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 21. (1.99227) LP ( 1) P 1 s( 78.81%)p 0.27( 21.17%)d 0.00( 0.02%) 0.0000 0.0000 0.8876 -0.0195 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4584 0.0379 -0.0090 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0013 22. (1.99764) LP ( 1)Cl 2 s( 85.76%)p 0.17( 14.24%)d 0.00( 0.00%) 0.0000 0.0000 0.9260 0.0062 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2513 -0.0079 -0.0051 0.0015 0.0006 0.0000 -0.2814 0.0027 0.0016 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0056 0.0009 0.0012 0.0015 -0.0026 0.0008 23. (1.94602) LP ( 2)Cl 2 s( 1.80%)p54.64( 98.08%)d 0.07( 0.12%) 0.0000 0.0000 0.1339 0.0040 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4781 0.0025 0.0008 0.0005 0.0001 0.0000 0.8673 0.0104 -0.0013 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0016 0.0171 -0.0012 0.0245 -0.0019 24. (1.93343) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0080 0.0003 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 0.0022 0.0192 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99764) LP ( 1)Cl 3 s( 85.76%)p 0.17( 14.24%)d 0.00( 0.00%) 0.0000 0.0000 0.9260 0.0062 -0.0014 0.0000 0.0000 0.0000 -0.2176 0.0068 0.0044 -0.0013 -0.0005 0.0000 -0.1256 0.0039 0.0026 -0.0007 -0.0003 0.0000 -0.2814 0.0027 0.0016 -0.0008 -0.0003 -0.0010 -0.0013 -0.0048 -0.0008 -0.0028 -0.0005 -0.0006 -0.0008 -0.0026 0.0008 26. (1.94602) LP ( 2)Cl 3 s( 1.80%)p54.64( 98.08%)d 0.07( 0.12%) 0.0000 0.0000 0.1339 0.0040 0.0004 -0.0001 0.0000 0.0000 -0.4140 -0.0022 -0.0007 -0.0004 -0.0001 0.0000 -0.2390 -0.0013 -0.0004 -0.0002 -0.0001 0.0000 0.8673 0.0104 -0.0013 -0.0010 0.0000 -0.0148 0.0010 0.0152 -0.0014 0.0088 -0.0008 -0.0086 0.0006 0.0245 -0.0019 27. (1.93343) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4996 -0.0040 -0.0002 0.0002 -0.0001 0.0000 0.8654 0.0069 0.0003 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0011 -0.0096 0.0007 0.0167 -0.0012 -0.0276 0.0019 0.0000 0.0000 28. (1.99764) LP ( 1)Cl 4 s( 85.76%)p 0.17( 14.24%)d 0.00( 0.00%) 0.0000 0.0000 0.9260 0.0062 -0.0014 0.0000 0.0000 0.0000 0.2176 -0.0068 -0.0044 0.0013 0.0005 0.0000 -0.1256 0.0039 0.0026 -0.0007 -0.0003 0.0000 -0.2814 0.0027 0.0016 -0.0008 -0.0003 0.0010 0.0013 0.0048 0.0008 -0.0028 -0.0005 -0.0006 -0.0008 -0.0026 0.0008 29. (1.94602) LP ( 2)Cl 4 s( 1.80%)p54.64( 98.08%)d 0.07( 0.12%) 0.0000 0.0000 0.1339 0.0040 0.0004 -0.0001 0.0000 0.0000 0.4140 0.0022 0.0007 0.0004 0.0001 0.0000 -0.2390 -0.0013 -0.0004 -0.0002 -0.0001 0.0000 0.8673 0.0104 -0.0013 -0.0010 0.0000 0.0148 -0.0010 -0.0152 0.0014 0.0088 -0.0008 -0.0086 0.0006 0.0245 -0.0019 30. (1.93343) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4996 0.0040 0.0002 -0.0002 0.0001 0.0000 0.8654 0.0069 0.0003 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0011 0.0096 -0.0007 0.0167 -0.0012 -0.0276 0.0019 0.0000 0.0000 31. (1.99221) BD ( 1) P 1-Cl 2 ( 32.18%) 0.5673* P 1 s( 7.35%)p12.29( 90.33%)d 0.32( 2.32%) 0.0000 0.0000 0.2649 0.0574 -0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8002 -0.0558 0.0041 -0.0058 0.0000 0.0000 -0.5095 -0.0111 0.0096 -0.0003 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.1221 -0.0022 -0.0908 -0.0048 -0.0047 -0.0028 ( 67.82%) 0.8235*Cl 2 s( 12.45%)p 6.98( 86.90%)d 0.05( 0.64%) 0.0000 0.0000 0.3520 -0.0243 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8377 0.0246 -0.0036 -0.0008 0.0007 0.0000 0.4082 -0.0096 0.0023 0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0002 -0.0570 -0.0011 -0.0203 -0.0006 32. (1.99221) BD ( 1) P 1-Cl 3 ( 32.18%) 0.5673* P 1 s( 7.35%)p12.29( 90.33%)d 0.32( 2.32%) 0.0000 0.0000 0.2649 0.0574 -0.0001 0.0003 0.0000 0.0000 -0.6930 0.0484 -0.0035 0.0050 0.0000 0.0000 -0.4001 0.0279 -0.0020 0.0029 0.0000 0.0000 -0.5095 -0.0111 0.0096 -0.0003 -0.0010 0.0786 0.0042 0.1057 0.0019 0.0611 0.0011 0.0454 0.0024 -0.0047 -0.0028 ( 67.82%) 0.8235*Cl 3 s( 12.45%)p 6.98( 86.90%)d 0.05( 0.64%) 0.0000 0.0000 0.3520 -0.0243 0.0054 0.0000 0.0000 0.0000 0.7255 -0.0213 0.0031 0.0007 -0.0006 0.0000 0.4188 -0.0123 0.0018 0.0004 -0.0003 0.0000 0.4082 -0.0096 0.0023 0.0004 -0.0002 0.0494 0.0010 0.0455 0.0002 0.0262 0.0001 0.0285 0.0006 -0.0203 -0.0006 33. (1.99221) BD ( 1) P 1-Cl 4 ( 32.18%) 0.5673* P 1 s( 7.35%)p12.29( 90.33%)d 0.32( 2.32%) 0.0000 0.0000 0.2649 0.0574 -0.0001 0.0003 0.0000 0.0000 0.6930 -0.0484 0.0035 -0.0050 0.0000 0.0000 -0.4001 0.0279 -0.0020 0.0029 0.0000 0.0000 -0.5095 -0.0111 0.0096 -0.0003 -0.0010 -0.0786 -0.0042 -0.1057 -0.0019 0.0611 0.0011 0.0454 0.0024 -0.0047 -0.0028 ( 67.82%) 0.8235*Cl 4 s( 12.45%)p 6.98( 86.90%)d 0.05( 0.64%) 0.0000 0.0000 0.3520 -0.0243 0.0054 0.0000 0.0000 0.0000 -0.7255 0.0213 -0.0031 -0.0007 0.0006 0.0000 0.4188 -0.0123 0.0018 0.0004 -0.0003 0.0000 0.4082 -0.0096 0.0023 0.0004 -0.0002 -0.0494 -0.0010 -0.0455 -0.0002 0.0262 0.0001 0.0285 0.0006 -0.0203 -0.0006 ---------------- non-Lewis ---------------------------------------------------- 34. (0.09783) BD*( 1) P 1-Cl 2 ( 67.82%) 0.8235* P 1 s( 7.35%)p12.29( 90.33%)d 0.32( 2.32%) 0.0000 0.0000 0.2649 0.0574 -0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8002 -0.0558 0.0041 -0.0058 0.0000 0.0000 -0.5095 -0.0111 0.0096 -0.0003 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.1221 -0.0022 -0.0908 -0.0048 -0.0047 -0.0028 ( 32.18%) -0.5673*Cl 2 s( 12.45%)p 6.98( 86.90%)d 0.05( 0.64%) 0.0000 0.0000 0.3520 -0.0243 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8377 0.0246 -0.0036 -0.0008 0.0007 0.0000 0.4082 -0.0096 0.0023 0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0002 -0.0570 -0.0011 -0.0203 -0.0006 35. (0.09783) BD*( 1) P 1-Cl 3 ( 67.82%) 0.8235* P 1 s( 7.35%)p12.29( 90.33%)d 0.32( 2.32%) 0.0000 0.0000 0.2649 0.0574 -0.0001 0.0003 0.0000 0.0000 -0.6930 0.0484 -0.0035 0.0050 0.0000 0.0000 -0.4001 0.0279 -0.0020 0.0029 0.0000 0.0000 -0.5095 -0.0111 0.0096 -0.0003 -0.0010 0.0786 0.0042 0.1057 0.0019 0.0611 0.0011 0.0454 0.0024 -0.0047 -0.0028 ( 32.18%) -0.5673*Cl 3 s( 12.45%)p 6.98( 86.90%)d 0.05( 0.64%) 0.0000 0.0000 0.3520 -0.0243 0.0054 0.0000 0.0000 0.0000 0.7255 -0.0213 0.0031 0.0007 -0.0006 0.0000 0.4188 -0.0123 0.0018 0.0004 -0.0003 0.0000 0.4082 -0.0096 0.0023 0.0004 -0.0002 0.0494 0.0010 0.0455 0.0002 0.0262 0.0001 0.0285 0.0006 -0.0203 -0.0006 36. (0.09783) BD*( 1) P 1-Cl 4 ( 67.82%) 0.8235* P 1 s( 7.35%)p12.29( 90.33%)d 0.32( 2.32%) 0.0000 0.0000 0.2649 0.0574 -0.0001 0.0003 0.0000 0.0000 0.6930 -0.0484 0.0035 -0.0050 0.0000 0.0000 -0.4001 0.0279 -0.0020 0.0029 0.0000 0.0000 -0.5095 -0.0111 0.0096 -0.0003 -0.0010 -0.0786 -0.0042 -0.1057 -0.0019 0.0611 0.0011 0.0454 0.0024 -0.0047 -0.0028 ( 32.18%) -0.5673*Cl 4 s( 12.45%)p 6.98( 86.90%)d 0.05( 0.64%) 0.0000 0.0000 0.3520 -0.0243 0.0054 0.0000 0.0000 0.0000 -0.7255 0.0213 -0.0031 -0.0007 0.0006 0.0000 0.4188 -0.0123 0.0018 0.0004 -0.0003 0.0000 0.4082 -0.0096 0.0023 0.0004 -0.0002 -0.0494 -0.0010 -0.0455 -0.0002 0.0262 0.0001 0.0285 0.0006 -0.0203 -0.0006 37. (0.02266) RY ( 1) P 1 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1156 0.3344 0.0661 0.0028 -0.0034 0.0000 -0.0786 -0.2275 -0.0450 -0.0019 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7420 -0.0004 0.0545 0.0236 -0.0371 -0.0161 -0.5047 0.0003 0.0000 0.0000 38. (0.02266) RY ( 2) P 1 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0786 0.2275 0.0450 0.0019 -0.0023 0.0000 0.1156 0.3344 0.0661 0.0028 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5047 -0.0003 0.0371 0.0161 0.0545 0.0236 0.7420 -0.0004 0.0000 0.0000 39. (0.01560) RY ( 3) P 1 s( 11.34%)p 0.35( 4.02%)d 7.46( 84.64%) 0.0000 0.0000 -0.0233 0.3344 -0.0311 -0.0102 -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 0.0375 0.0088 0.1866 -0.0616 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9199 0.0122 40. (0.01153) RY ( 4) P 1 s( 0.00%)p 1.00( 20.14%)d 3.97( 79.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0991 0.3265 0.0726 0.0274 0.0124 0.0000 -0.0794 -0.2618 -0.0582 -0.0220 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2172 0.0137 0.6622 -0.0153 -0.5310 0.0123 0.1742 -0.0110 0.0000 0.0000 41. (0.01153) RY ( 5) P 1 s( 0.00%)p 1.00( 20.14%)d 3.97( 79.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0794 0.2618 0.0582 0.0220 0.0099 0.0000 0.0991 0.3265 0.0726 0.0274 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1742 0.0110 0.5310 -0.0123 0.6622 -0.0153 -0.2172 0.0137 0.0000 0.0000 42. (0.00151) RY ( 6) P 1 s( 0.00%)p 1.00( 75.24%)d 0.33( 24.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.2548 -0.0905 -0.1201 -0.0012 0.0000 -0.0402 0.7012 -0.2491 -0.3306 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0931 -0.0185 -0.1392 -0.0222 -0.3830 -0.0612 -0.2563 -0.0509 0.0000 0.0000 43. (0.00151) RY ( 7) P 1 s( 0.00%)p 1.00( 75.24%)d 0.33( 24.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0402 0.7012 -0.2491 -0.3306 -0.0034 0.0000 0.0146 -0.2548 0.0905 0.1201 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2563 -0.0509 -0.3830 -0.0612 0.1392 0.0222 0.0931 0.0185 0.0000 0.0000 44. (0.00119) RY ( 8) P 1 s( 26.85%)p 2.57( 69.10%)d 0.15( 4.05%) 0.0000 0.0000 -0.0263 0.4988 0.1359 -0.0219 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0238 0.7210 -0.0632 -0.4080 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2001 0.0211 45. (0.00001) RY ( 9) P 1 s( 16.38%)p 0.44( 7.20%)d 4.67( 76.42%) 46. (0.00001) RY (10) P 1 s( 0.00%)p 1.00( 9.70%)d 9.30( 90.30%) 47. (0.00001) RY (11) P 1 s( 0.00%)p 1.00( 9.70%)d 9.30( 90.30%) 48. (0.00001) RY (12) P 1 s( 26.48%)p 2.76( 73.20%)d 0.01( 0.32%) 49. (0.00000) RY (13) P 1 s( 84.98%)p 0.15( 12.86%)d 0.03( 2.16%) 50. (0.00000) RY (14) P 1 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.01%) 51. (0.00000) RY (15) P 1 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.01%) 52. (0.00000) RY (16) P 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 53. (0.00000) RY (17) P 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 54. (0.00000) RY (18) P 1 s( 24.57%)p 2.48( 60.87%)d 0.59( 14.56%) 55. (0.00000) RY (19) P 1 s( 1.44%)p64.78( 93.43%)d 3.55( 5.13%) 56. (0.00000) RY (20) P 1 s( 18.07%)p 4.14( 74.84%)d 0.39( 7.08%) 57. (0.00000) RY (21) P 1 s( 99.61%)p 0.00( 0.37%)d 0.00( 0.02%) 58. (0.00000) RY (22) P 1 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 59. (0.00000) RY (23) P 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 60. (0.00000) RY (24) P 1 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 61. (0.00000) RY (25) P 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 62. (0.00000) RY (26) P 1 s( 89.41%)p 0.06( 4.99%)d 0.06( 5.60%) 63. (0.00301) RY ( 1)Cl 2 s( 13.34%)p 2.18( 29.03%)d 4.32( 57.63%) 0.0000 0.0000 -0.0119 0.3194 0.1768 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0364 0.2153 0.0962 -0.0064 -0.0013 0.0000 -0.0302 -0.4572 -0.1521 -0.0150 -0.0080 0.0000 0.0000 0.0000 0.0000 -0.6604 -0.0711 -0.2674 0.0019 0.2502 0.0312 64. (0.00121) RY ( 2)Cl 2 s( 0.96%)p76.61( 73.58%)d26.51( 25.46%) 0.0000 0.0000 -0.0077 -0.0417 0.0856 -0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0404 0.8173 -0.1401 0.0500 -0.0146 0.0000 -0.0047 0.0404 0.2049 0.0118 -0.0045 0.0000 0.0000 0.0000 0.0000 0.1462 0.0180 -0.2879 -0.0772 -0.3676 -0.0942 65. (0.00069) RY ( 3)Cl 2 s( 0.00%)p 1.00( 40.56%)d 1.47( 59.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.6259 0.1059 0.0405 -0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7006 0.1690 -0.2734 -0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (0.00052) RY ( 4)Cl 2 s( 66.31%)p 0.16( 10.50%)d 0.35( 23.19%) 0.0000 0.0000 0.0100 0.8116 0.0651 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0757 -0.0095 -0.1704 -0.0086 0.0000 0.0274 -0.2313 0.0914 0.0777 -0.0116 0.0000 0.0000 0.0000 0.0000 0.3943 -0.0759 0.1583 -0.1097 -0.1760 -0.0512 67. (0.00037) RY ( 5)Cl 2 s( 0.00%)p 1.00( 67.73%)d 0.48( 32.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0212 0.6756 -0.4683 -0.0336 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5584 -0.0317 -0.0934 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00015) RY ( 6)Cl 2 s( 2.00%)p18.21( 36.48%)d30.71( 61.52%) 0.0000 0.0000 0.0038 0.1208 0.0734 0.0065 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 0.2436 -0.1904 -0.0053 -0.0231 0.0000 -0.0074 0.2923 -0.4237 -0.0542 -0.0173 0.0000 0.0000 0.0000 0.0000 -0.3291 -0.0547 0.6613 -0.0164 -0.2519 0.0535 69. (0.00008) RY ( 7)Cl 2 s( 0.00%)p 1.00( 28.23%)d 2.54( 71.77%) 70. (0.00004) RY ( 8)Cl 2 s( 41.49%)p 1.20( 49.69%)d 0.21( 8.82%) 71. (0.00000) RY ( 9)Cl 2 s( 5.80%)p 8.72( 50.52%)d 7.54( 43.68%) 72. (0.00000) RY (10)Cl 2 s( 8.62%)p 8.90( 76.66%)d 1.71( 14.73%) 73. (0.00000) RY (11)Cl 2 s( 47.38%)p 0.72( 34.07%)d 0.39( 18.55%) 74. (0.00000) RY (12)Cl 2 s( 21.42%)p 1.78( 38.21%)d 1.89( 40.37%) 75. (0.00000) RY (13)Cl 2 s( 7.94%)p 8.42( 66.80%)d 3.18( 25.26%) 76. (0.00000) RY (14)Cl 2 s( 86.75%)p 0.07( 5.99%)d 0.08( 7.25%) 77. (0.00000) RY (15)Cl 2 s( 40.75%)p 0.65( 26.61%)d 0.80( 32.64%) 78. (0.00000) RY (16)Cl 2 s( 0.00%)p 1.00( 35.37%)d 1.83( 64.63%) 79. (0.00000) RY (17)Cl 2 s( 5.63%)p11.45( 64.43%)d 5.32( 29.95%) 80. (0.00000) RY (18)Cl 2 s( 14.48%)p 4.71( 68.18%)d 1.20( 17.33%) 81. (0.00000) RY (19)Cl 2 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 82. (0.00000) RY (20)Cl 2 s( 0.00%)p 1.00( 29.02%)d 2.45( 70.98%) 83. (0.00000) RY (21)Cl 2 s( 0.00%)p 1.00( 70.69%)d 0.41( 29.31%) 84. (0.00000) RY (22)Cl 2 s( 10.45%)p 5.68( 59.38%)d 2.89( 30.17%) 85. (0.00000) RY (23)Cl 2 s( 0.69%)p47.89( 33.18%)d95.45( 66.13%) 86. (0.00000) RY (24)Cl 2 s( 9.68%)p 4.28( 41.42%)d 5.05( 48.90%) 87. (0.00000) RY (25)Cl 2 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 88. (0.00000) RY (26)Cl 2 s( 16.31%)p 2.21( 36.04%)d 2.92( 47.66%) 89. (0.00301) RY ( 1)Cl 3 s( 13.34%)p 2.18( 29.03%)d 4.32( 57.63%) 0.0000 0.0000 -0.0119 0.3194 0.1768 -0.0021 0.0000 0.0000 -0.0315 -0.1864 -0.0833 0.0055 0.0011 0.0000 -0.0182 -0.1076 -0.0481 0.0032 0.0006 0.0000 -0.0302 -0.4572 -0.1521 -0.0150 -0.0080 0.2316 -0.0016 0.5719 0.0616 0.3302 0.0356 0.1337 -0.0009 0.2502 0.0312 90. (0.00121) RY ( 2)Cl 3 s( 0.96%)p76.61( 73.58%)d26.51( 25.46%) 0.0000 0.0000 -0.0077 -0.0417 0.0856 -0.0220 0.0000 0.0000 -0.0350 -0.7078 0.1214 -0.0433 0.0127 0.0000 -0.0202 -0.4087 0.0701 -0.0250 0.0073 0.0000 -0.0047 0.0404 0.2049 0.0118 -0.0045 0.2493 0.0669 -0.1266 -0.0156 -0.0731 -0.0090 0.1439 0.0386 -0.3676 -0.0942 91. (0.00069) RY ( 3)Cl 3 s( 0.00%)p 1.00( 40.56%)d 1.47( 59.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.3129 -0.0529 -0.0203 0.0115 0.0000 0.0192 0.5420 0.0917 0.0351 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3503 -0.0845 0.1367 0.0072 -0.2368 -0.0124 0.6068 0.1463 0.0000 0.0000 92. (0.00052) RY ( 4)Cl 3 s( 66.31%)p 0.16( 10.50%)d 0.35( 23.19%) 0.0000 0.0000 0.0100 0.8116 0.0651 0.0095 0.0000 0.0000 0.0309 0.0655 0.0082 0.1476 0.0075 0.0000 0.0178 0.0378 0.0047 0.0852 0.0043 0.0000 0.0274 -0.2313 0.0914 0.0777 -0.0116 -0.1371 0.0950 -0.3414 0.0657 -0.1971 0.0379 -0.0792 0.0549 -0.1760 -0.0512 93. (0.00037) RY ( 5)Cl 3 s( 0.00%)p 1.00( 67.73%)d 0.48( 32.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 -0.3378 0.2342 0.0168 0.0030 0.0000 -0.0183 0.5851 -0.4056 -0.0291 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2792 0.0159 0.0467 -0.0171 -0.0809 0.0295 -0.4836 -0.0275 0.0000 0.0000 94. (0.00015) RY ( 6)Cl 3 s( 2.00%)p18.21( 36.48%)d30.71( 61.52%) 0.0000 0.0000 0.0038 0.1208 0.0734 0.0065 -0.0006 0.0000 0.0172 -0.2110 0.1649 0.0046 0.0200 0.0000 0.0099 -0.1218 0.0952 0.0026 0.0116 0.0000 -0.0074 0.2923 -0.4237 -0.0542 -0.0173 -0.5727 0.0142 0.2850 0.0474 0.1646 0.0274 -0.3306 0.0082 -0.2519 0.0535 95. (0.00008) RY ( 7)Cl 3 s( 0.00%)p 1.00( 28.23%)d 2.54( 71.77%) 96. (0.00004) RY ( 8)Cl 3 s( 41.49%)p 1.20( 49.69%)d 0.21( 8.82%) 97. (0.00000) RY ( 9)Cl 3 s( 5.80%)p 8.72( 50.52%)d 7.54( 43.68%) 98. (0.00000) RY (10)Cl 3 s( 21.42%)p 1.78( 38.21%)d 1.89( 40.37%) 99. (0.00000) RY (11)Cl 3 s( 0.00%)p 1.00( 29.02%)d 2.45( 70.98%) 100. (0.00000) RY (12)Cl 3 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 101. (0.00000) RY (13)Cl 3 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 102. (0.00000) RY (14)Cl 3 s( 10.45%)p 5.68( 59.38%)d 2.89( 30.17%) 103. (0.00000) RY (15)Cl 3 s( 8.62%)p 8.90( 76.66%)d 1.71( 14.73%) 104. (0.00000) RY (16)Cl 3 s( 5.63%)p11.45( 64.42%)d 5.32( 29.95%) 105. (0.00000) RY (17)Cl 3 s( 14.16%)p 4.91( 69.48%)d 1.16( 16.36%) 106. (0.00000) RY (18)Cl 3 s( 86.79%)p 0.07( 6.00%)d 0.08( 7.21%) 107. (0.00000) RY (19)Cl 3 s( 40.75%)p 0.65( 26.61%)d 0.80( 32.64%) 108. (0.00000) RY (20)Cl 3 s( 0.69%)p47.89( 33.18%)d95.45( 66.13%) 109. (0.00000) RY (21)Cl 3 s( 0.00%)p 1.00( 35.37%)d 1.83( 64.63%) 110. (0.00000) RY (22)Cl 3 s( 7.94%)p 8.42( 66.80%)d 3.18( 25.26%) 111. (0.00000) RY (23)Cl 3 s( 9.68%)p 4.28( 41.42%)d 5.05( 48.90%) 112. (0.00000) RY (24)Cl 3 s( 0.00%)p 1.00( 70.69%)d 0.41( 29.31%) 113. (0.00000) RY (25)Cl 3 s( 16.59%)p 2.09( 34.75%)d 2.93( 48.67%) 114. (0.00000) RY (26)Cl 3 s( 47.38%)p 0.72( 34.07%)d 0.39( 18.55%) 115. (0.00301) RY ( 1)Cl 4 s( 13.34%)p 2.18( 29.03%)d 4.32( 57.63%) 0.0000 0.0000 -0.0119 0.3194 0.1768 -0.0021 0.0000 0.0000 0.0315 0.1864 0.0833 -0.0055 -0.0011 0.0000 -0.0182 -0.1076 -0.0481 0.0032 0.0006 0.0000 -0.0302 -0.4572 -0.1521 -0.0150 -0.0080 -0.2316 0.0016 -0.5719 -0.0616 0.3302 0.0356 0.1337 -0.0009 0.2502 0.0312 116. (0.00121) RY ( 2)Cl 4 s( 0.96%)p76.61( 73.58%)d26.51( 25.46%) 0.0000 0.0000 -0.0077 -0.0417 0.0856 -0.0220 0.0000 0.0000 0.0350 0.7078 -0.1214 0.0433 -0.0127 0.0000 -0.0202 -0.4087 0.0701 -0.0250 0.0073 0.0000 -0.0047 0.0404 0.2049 0.0118 -0.0045 -0.2493 -0.0669 0.1266 0.0156 -0.0731 -0.0090 0.1439 0.0386 -0.3676 -0.0942 117. (0.00069) RY ( 3)Cl 4 s( 0.00%)p 1.00( 40.56%)d 1.47( 59.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.3129 0.0529 0.0203 -0.0115 0.0000 0.0192 0.5420 0.0917 0.0351 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3503 0.0845 -0.1367 -0.0072 -0.2368 -0.0124 0.6068 0.1463 0.0000 0.0000 118. (0.00052) RY ( 4)Cl 4 s( 66.31%)p 0.16( 10.50%)d 0.35( 23.19%) 0.0000 0.0000 0.0100 0.8116 0.0651 0.0095 0.0000 0.0000 -0.0309 -0.0655 -0.0082 -0.1476 -0.0075 0.0000 0.0178 0.0378 0.0047 0.0852 0.0043 0.0000 0.0274 -0.2313 0.0914 0.0777 -0.0116 0.1371 -0.0950 0.3414 -0.0657 -0.1971 0.0379 -0.0792 0.0549 -0.1760 -0.0512 119. (0.00037) RY ( 5)Cl 4 s( 0.00%)p 1.00( 67.73%)d 0.48( 32.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.3378 -0.2342 -0.0168 -0.0030 0.0000 -0.0183 0.5851 -0.4056 -0.0291 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2792 -0.0159 -0.0467 0.0171 -0.0809 0.0295 -0.4836 -0.0275 0.0000 0.0000 120. (0.00015) RY ( 6)Cl 4 s( 2.00%)p18.21( 36.48%)d30.71( 61.52%) 0.0000 0.0000 0.0038 0.1208 0.0734 0.0065 -0.0006 0.0000 -0.0172 0.2110 -0.1649 -0.0046 -0.0200 0.0000 0.0099 -0.1218 0.0952 0.0026 0.0116 0.0000 -0.0074 0.2923 -0.4237 -0.0542 -0.0173 0.5727 -0.0142 -0.2850 -0.0474 0.1646 0.0274 -0.3306 0.0082 -0.2519 0.0535 121. (0.00008) RY ( 7)Cl 4 s( 0.00%)p 1.00( 28.23%)d 2.54( 71.77%) 122. (0.00004) RY ( 8)Cl 4 s( 41.49%)p 1.20( 49.69%)d 0.21( 8.82%) 123. (0.00000) RY ( 9)Cl 4 s( 5.80%)p 8.72( 50.52%)d 7.54( 43.68%) 124. (0.00000) RY (10)Cl 4 s( 21.42%)p 1.78( 38.21%)d 1.89( 40.37%) 125. (0.00000) RY (11)Cl 4 s( 0.00%)p 1.00( 29.02%)d 2.45( 70.98%) 126. (0.00000) RY (12)Cl 4 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 127. (0.00000) RY (13)Cl 4 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 128. (0.00000) RY (14)Cl 4 s( 10.45%)p 5.68( 59.38%)d 2.89( 30.17%) 129. (0.00000) RY (15)Cl 4 s( 8.62%)p 8.90( 76.66%)d 1.71( 14.73%) 130. (0.00000) RY (16)Cl 4 s( 5.63%)p11.45( 64.43%)d 5.32( 29.95%) 131. (0.00000) RY (17)Cl 4 s( 15.06%)p 4.37( 65.78%)d 1.27( 19.16%) 132. (0.00000) RY (18)Cl 4 s( 86.74%)p 0.07( 5.98%)d 0.08( 7.27%) 133. (0.00000) RY (19)Cl 4 s( 40.75%)p 0.65( 26.61%)d 0.80( 32.64%) 134. (0.00000) RY (20)Cl 4 s( 0.69%)p47.89( 33.18%)d95.45( 66.13%) 135. (0.00000) RY (21)Cl 4 s( 0.00%)p 1.00( 35.37%)d 1.83( 64.63%) 136. (0.00000) RY (22)Cl 4 s( 7.94%)p 8.42( 66.80%)d 3.18( 25.26%) 137. (0.00000) RY (23)Cl 4 s( 9.68%)p 4.28( 41.42%)d 5.05( 48.90%) 138. (0.00000) RY (24)Cl 4 s( 0.00%)p 1.00( 70.69%)d 0.41( 29.31%) 139. (0.00000) RY (25)Cl 4 s( 15.74%)p 2.44( 38.46%)d 2.91( 45.80%) 140. (0.00000) RY (26)Cl 4 s( 47.38%)p 0.72( 34.07%)d 0.39( 18.55%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 23. LP ( 2)Cl 2 -- -- 25.4 90.0 -- -- -- -- 24. LP ( 3)Cl 2 -- -- 88.2 183.0 -- -- -- -- 26. LP ( 2)Cl 3 -- -- 25.4 210.0 -- -- -- -- 27. LP ( 3)Cl 3 -- -- 88.2 117.0 -- -- -- -- 29. LP ( 2)Cl 4 -- -- 25.4 330.0 -- -- -- -- 30. LP ( 3)Cl 4 -- -- 88.2 63.0 -- -- -- -- 31. BD ( 1) P 1-Cl 2 117.2 90.0 121.8 90.0 4.6 64.6 270.0 1.7 32. BD ( 1) P 1-Cl 3 117.2 210.0 121.8 210.0 4.6 64.6 30.0 1.7 33. BD ( 1) P 1-Cl 4 117.2 330.0 121.8 330.0 4.6 64.6 150.0 1.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 21. LP ( 1) P 1 63. RY ( 1)Cl 2 1.39 1.01 0.033 21. LP ( 1) P 1 89. RY ( 1)Cl 3 1.39 1.01 0.033 21. LP ( 1) P 1 115. RY ( 1)Cl 4 1.39 1.01 0.033 22. LP ( 1)Cl 2 42. RY ( 6) P 1 1.08 1.90 0.040 22. LP ( 1)Cl 2 44. RY ( 8) P 1 0.52 2.09 0.029 23. LP ( 2)Cl 2 35. BD*( 1) P 1-Cl 3 3.49 0.35 0.031 23. LP ( 2)Cl 2 36. BD*( 1) P 1-Cl 4 3.49 0.35 0.031 23. LP ( 2)Cl 2 39. RY ( 3) P 1 1.83 0.75 0.033 23. LP ( 2)Cl 2 40. RY ( 4) P 1 0.86 0.68 0.022 23. LP ( 2)Cl 2 41. RY ( 5) P 1 1.34 0.68 0.027 24. LP ( 3)Cl 2 35. BD*( 1) P 1-Cl 3 4.51 0.34 0.035 24. LP ( 3)Cl 2 36. BD*( 1) P 1-Cl 4 4.51 0.34 0.035 24. LP ( 3)Cl 2 37. RY ( 1) P 1 2.28 0.73 0.036 24. LP ( 3)Cl 2 38. RY ( 2) P 1 1.05 0.73 0.025 25. LP ( 1)Cl 3 42. RY ( 6) P 1 0.72 1.90 0.033 25. LP ( 1)Cl 3 43. RY ( 7) P 1 0.51 1.90 0.028 25. LP ( 1)Cl 3 44. RY ( 8) P 1 0.52 2.09 0.029 26. LP ( 2)Cl 3 34. BD*( 1) P 1-Cl 2 3.49 0.35 0.031 26. LP ( 2)Cl 3 36. BD*( 1) P 1-Cl 4 3.49 0.35 0.031 26. LP ( 2)Cl 3 39. RY ( 3) P 1 1.83 0.75 0.033 26. LP ( 2)Cl 3 41. RY ( 5) P 1 1.91 0.68 0.032 27. LP ( 3)Cl 3 34. BD*( 1) P 1-Cl 2 4.51 0.34 0.035 27. LP ( 3)Cl 3 36. BD*( 1) P 1-Cl 4 4.51 0.34 0.035 27. LP ( 3)Cl 3 37. RY ( 1) P 1 2.70 0.73 0.040 27. LP ( 3)Cl 3 38. RY ( 2) P 1 0.63 0.73 0.019 28. LP ( 1)Cl 4 43. RY ( 7) P 1 1.19 1.90 0.042 28. LP ( 1)Cl 4 44. RY ( 8) P 1 0.52 2.09 0.029 29. LP ( 2)Cl 4 34. BD*( 1) P 1-Cl 2 3.49 0.35 0.031 29. LP ( 2)Cl 4 35. BD*( 1) P 1-Cl 3 3.49 0.35 0.031 29. LP ( 2)Cl 4 39. RY ( 3) P 1 1.83 0.75 0.033 29. LP ( 2)Cl 4 40. RY ( 4) P 1 2.15 0.68 0.034 30. LP ( 3)Cl 4 34. BD*( 1) P 1-Cl 2 4.51 0.34 0.035 30. LP ( 3)Cl 4 35. BD*( 1) P 1-Cl 3 4.51 0.34 0.035 30. LP ( 3)Cl 4 38. RY ( 2) P 1 3.32 0.73 0.044 30. LP ( 3)Cl 4 41. RY ( 5) P 1 0.52 0.68 0.017 31. BD ( 1) P 1-Cl 2 35. BD*( 1) P 1-Cl 3 0.92 0.56 0.020 31. BD ( 1) P 1-Cl 2 36. BD*( 1) P 1-Cl 4 0.92 0.56 0.020 32. BD ( 1) P 1-Cl 3 34. BD*( 1) P 1-Cl 2 0.92 0.56 0.020 32. BD ( 1) P 1-Cl 3 36. BD*( 1) P 1-Cl 4 0.92 0.56 0.020 33. BD ( 1) P 1-Cl 4 34. BD*( 1) P 1-Cl 2 0.92 0.56 0.020 33. BD ( 1) P 1-Cl 4 35. BD*( 1) P 1-Cl 3 0.92 0.56 0.020 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (PCl3) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -77.04479 2. CR ( 2) P 1 1.99998 -6.83622 3. CR ( 3) P 1 1.99999 -4.84428 4. CR ( 4) P 1 1.99999 -4.84428 5. CR ( 5) P 1 1.99999 -4.83977 6. CR ( 1)Cl 2 2.00000 -101.36271 7. CR ( 2)Cl 2 1.99999 -9.71118 8. CR ( 3)Cl 2 2.00000 -7.24948 9. CR ( 4)Cl 2 2.00000 -7.25593 10. CR ( 5)Cl 2 2.00000 -7.25072 11. CR ( 1)Cl 3 2.00000 -101.36271 12. CR ( 2)Cl 3 1.99999 -9.71118 13. CR ( 3)Cl 3 2.00000 -7.25432 14. CR ( 4)Cl 3 2.00000 -7.25109 15. CR ( 5)Cl 3 2.00000 -7.25072 16. CR ( 1)Cl 4 2.00000 -101.36271 17. CR ( 2)Cl 4 1.99999 -9.71118 18. CR ( 3)Cl 4 2.00000 -7.25432 19. CR ( 4)Cl 4 2.00000 -7.25109 20. CR ( 5)Cl 4 2.00000 -7.25072 21. LP ( 1) P 1 1.99227 -0.50074 63(v),89(v),115(v) 22. LP ( 1)Cl 2 1.99764 -0.73805 42(v),44(v) 23. LP ( 2)Cl 2 1.94602 -0.35793 35(v),36(v),39(v),41(v) 40(v) 24. LP ( 3)Cl 2 1.93343 -0.34999 35(v),36(v),37(v),38(v) 25. LP ( 1)Cl 3 1.99764 -0.73805 42(v),44(v),43(v) 26. LP ( 2)Cl 3 1.94602 -0.35793 34(v),36(v),41(v),39(v) 27. LP ( 3)Cl 3 1.93343 -0.34999 34(v),36(v),37(v),38(v) 28. LP ( 1)Cl 4 1.99764 -0.73805 43(v),44(v) 29. LP ( 2)Cl 4 1.94602 -0.35793 34(v),35(v),40(v),39(v) 30. LP ( 3)Cl 4 1.93343 -0.34999 34(v),35(v),38(v),41(v) 31. BD ( 1) P 1-Cl 2 1.99221 -0.57199 35(g),36(g) 32. BD ( 1) P 1-Cl 3 1.99221 -0.57199 34(g),36(g) 33. BD ( 1) P 1-Cl 4 1.99221 -0.57199 34(g),35(g) ------ non-Lewis ---------------------------------- 34. BD*( 1) P 1-Cl 2 0.09783 -0.01060 35. BD*( 1) P 1-Cl 3 0.09783 -0.01060 36. BD*( 1) P 1-Cl 4 0.09783 -0.01060 37. RY ( 1) P 1 0.02266 0.37518 38. RY ( 2) P 1 0.02266 0.37518 39. RY ( 3) P 1 0.01560 0.39653 40. RY ( 4) P 1 0.01153 0.32611 41. RY ( 5) P 1 0.01153 0.32611 42. RY ( 6) P 1 0.00151 1.16627 43. RY ( 7) P 1 0.00151 1.16627 44. RY ( 8) P 1 0.00119 1.35257 45. RY ( 9) P 1 0.00001 2.13462 46. RY (10) P 1 0.00001 2.16585 47. RY (11) P 1 0.00001 2.16585 48. RY (12) P 1 0.00001 4.67692 49. RY (13) P 1 0.00000 1.48787 50. RY (14) P 1 0.00000 1.52124 51. RY (15) P 1 0.00000 1.52124 52. RY (16) P 1 0.00000 1.74292 53. RY (17) P 1 0.00000 11.56446 54. RY (18) P 1 0.00000 2.28961 55. RY (19) P 1 0.00000 0.32676 56. RY (20) P 1 0.00000 8.68925 57. RY (21) P 1 0.00000 160.50699 58. RY (22) P 1 0.00000 2.13067 59. RY (23) P 1 0.00000 1.74281 60. RY (24) P 1 0.00000 2.13068 61. RY (25) P 1 0.00000 11.56457 62. RY (26) P 1 0.00000 6.48111 63. RY ( 1)Cl 2 0.00301 0.51258 64. RY ( 2)Cl 2 0.00121 0.44587 65. RY ( 3)Cl 2 0.00069 0.45957 66. RY ( 4)Cl 2 0.00052 0.55644 67. RY ( 5)Cl 2 0.00037 0.30796 68. RY ( 6)Cl 2 0.00015 0.39574 69. RY ( 7)Cl 2 0.00008 0.62336 70. RY ( 8)Cl 2 0.00004 1.90547 71. RY ( 9)Cl 2 0.00000 2.29033 72. RY (10)Cl 2 0.00000 6.57822 73. RY (11)Cl 2 0.00000 14.06821 74. RY (12)Cl 2 0.00000 9.14905 75. RY (13)Cl 2 0.00000 12.18528 76. RY (14)Cl 2 0.00000 181.59112 77. RY (15)Cl 2 0.00000 2.18711 78. RY (16)Cl 2 0.00000 2.51457 79. RY (17)Cl 2 0.00000 7.80133 80. RY (18)Cl 2 0.00000 19.25014 81. RY (19)Cl 2 0.00000 3.32717 82. RY (20)Cl 2 0.00000 1.88995 83. RY (21)Cl 2 0.00000 4.18909 84. RY (22)Cl 2 0.00000 1.66358 85. RY (23)Cl 2 0.00000 1.90308 86. RY (24)Cl 2 0.00000 3.26512 87. RY (25)Cl 2 0.00000 21.11005 88. RY (26)Cl 2 0.00000 27.66407 89. RY ( 1)Cl 3 0.00301 0.51258 90. RY ( 2)Cl 3 0.00121 0.44587 91. RY ( 3)Cl 3 0.00069 0.45957 92. RY ( 4)Cl 3 0.00052 0.55644 93. RY ( 5)Cl 3 0.00037 0.30796 94. RY ( 6)Cl 3 0.00015 0.39574 95. RY ( 7)Cl 3 0.00008 0.62336 96. RY ( 8)Cl 3 0.00004 1.90547 97. RY ( 9)Cl 3 0.00000 2.29033 98. RY (10)Cl 3 0.00000 9.14907 99. RY (11)Cl 3 0.00000 1.88995 100. RY (12)Cl 3 0.00000 3.32717 101. RY (13)Cl 3 0.00000 21.11010 102. RY (14)Cl 3 0.00000 1.66358 103. RY (15)Cl 3 0.00000 6.57847 104. RY (16)Cl 3 0.00000 7.79895 105. RY (17)Cl 3 0.00000 19.58220 106. RY (18)Cl 3 0.00000 181.64515 107. RY (19)Cl 3 0.00000 2.18711 108. RY (20)Cl 3 0.00000 1.90308 109. RY (21)Cl 3 0.00000 2.51457 110. RY (22)Cl 3 0.00000 12.18528 111. RY (23)Cl 3 0.00000 3.26512 112. RY (24)Cl 3 0.00000 4.18903 113. RY (25)Cl 3 0.00000 27.27586 114. RY (26)Cl 3 0.00000 14.07245 115. RY ( 1)Cl 4 0.00301 0.51258 116. RY ( 2)Cl 4 0.00121 0.44587 117. RY ( 3)Cl 4 0.00069 0.45957 118. RY ( 4)Cl 4 0.00052 0.55644 119. RY ( 5)Cl 4 0.00037 0.30796 120. RY ( 6)Cl 4 0.00015 0.39574 121. RY ( 7)Cl 4 0.00008 0.62336 122. RY ( 8)Cl 4 0.00004 1.90547 123. RY ( 9)Cl 4 0.00000 2.29033 124. RY (10)Cl 4 0.00000 9.14906 125. RY (11)Cl 4 0.00000 1.88995 126. RY (12)Cl 4 0.00000 3.32717 127. RY (13)Cl 4 0.00000 21.11008 128. RY (14)Cl 4 0.00000 1.66358 129. RY (15)Cl 4 0.00000 6.57817 130. RY (16)Cl 4 0.00000 7.79990 131. RY (17)Cl 4 0.00000 18.67826 132. RY (18)Cl 4 0.00000 181.59891 133. RY (19)Cl 4 0.00000 2.18711 134. RY (20)Cl 4 0.00000 1.90308 135. RY (21)Cl 4 0.00000 2.51457 136. RY (22)Cl 4 0.00000 12.18528 137. RY (23)Cl 4 0.00000 3.26512 138. RY (24)Cl 4 0.00000 4.18905 139. RY (25)Cl 4 0.00000 28.22908 140. RY (26)Cl 4 0.00000 14.06877 ------------------------------- Total Lewis 65.60004 ( 99.3940%) Valence non-Lewis 0.29348 ( 0.4447%) Rydberg non-Lewis 0.10648 ( 0.1613%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 3 3 3 4 3 END BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1523018 words of 99929004 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.39996, f(w)=0.78853 converged after 4 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.39996 0.01938 0.78853 0.87671 0.87671 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. P 1 1 1 1 2. Cl 1 3 0 0 3. Cl 1 0 3 0 4. Cl 1 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 84.10 2 (2) 2.65 P 1-Cl 2, ( P 1-Cl 3), (Cl 2), Cl 3 3 (2) 2.65 P 1-Cl 2, ( P 1-Cl 4), (Cl 2), Cl 4 4 (2) 2.65 ( P 1-Cl 2), P 1-Cl 3, Cl 2, (Cl 3) 5 (2) 2.65 P 1-Cl 3, ( P 1-Cl 4), (Cl 3), Cl 4 6 (2) 2.65 ( P 1-Cl 2), P 1-Cl 4, Cl 2, (Cl 4) 7 (2) 2.65 ( P 1-Cl 3), P 1-Cl 4, Cl 3, (Cl 4) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. P t 1.0000 1.0000 1.0000 1.0000 c --- 0.6103 0.6103 0.6103 i --- 0.3897 0.3897 0.3897 2. Cl t 1.0000 3.0000 0.0000 0.0000 c 0.6103 --- 0.0000 0.0000 i 0.3897 --- 0.0000 0.0000 3. Cl t 1.0000 0.0000 3.0000 0.0000 c 0.6103 0.0000 --- 0.0000 i 0.3897 0.0000 --- 0.0000 4. Cl t 1.0000 0.0000 0.0000 3.0000 c 0.6103 0.0000 0.0000 --- i 0.3897 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.0000 1.8309 1.1691 2. Cl 1.0000 0.6103 0.3897 3. Cl 1.0000 0.6103 0.3897 4. Cl 1.0000 0.6103 0.3897 $NRTSTR STR ! Wgt = 84.10% LONE 1 1 2 3 3 3 4 3 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 2020571 words (15.42 MB) Maximum scratch memory used by G09NBO was 109843 words (0.84 MB) Read Unf file /scratch/webmo-13362/298435/Gau-13078.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl3 NAtoms= 4 NBasis= 140 NBsUse= 140 ICharg= 0 Multip= 1 NE= 66 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -1722.13262043 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\Cl3P1\ZDANOVSKAIA\25-Sep- 2018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Con nectivity\\PCl3\\0,1\P\Cl,1,2.089458189\Cl,1,2.089458236,2,100.8011814 \Cl,1,2.089458236,2,100.8011814,3,103.3335875,0\\Version=EM64L-G09RevD .01\State=1-A1\HF=-1722.1326204\RMSD=1.782e-09\Dipole=-0.1657081,0.209 5731,-0.1370828\Quadrupole=-0.0177268,0.0945928,-0.076866,-0.2369523,0 .1549917,-0.1960199\PG=C03V [C3(P1),3SGV(Cl1)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 25 13:40:13 2018.