Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402308/Gau-26460.inp" -scrdir="/scratch/webmo-13362/402308/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26461. 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 29-Aug-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------- PCl4F (equat) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.06043 B2 2.14584 B3 2.14584 B4 1.59508 B5 2.06043 A1 91.54556 A2 91.54556 A3 120.65619 A4 118.68762 D1 -174.78182 D2 -87.39091 D3 92.60909 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 2.060432 3 17 0 2.145056 0.000000 -0.057877 4 17 0 -2.136166 0.195090 -0.057877 5 9 0 0.062463 1.370736 -0.813310 6 17 0 -0.082281 -1.805640 -0.989077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060432 0.000000 3 Cl 2.145836 3.014713 0.000000 4 Cl 2.145836 3.014713 4.285664 0.000000 5 F 1.595084 3.184527 2.605147 2.605147 0.000000 6 Cl 2.060432 3.544942 3.014713 3.014713 3.184527 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.190269 2 17 0 0.000000 1.772471 -0.860315 3 17 0 -2.142832 0.000000 0.303779 4 17 0 2.142832 0.000000 0.303779 5 9 0 0.000000 0.000000 1.785353 6 17 0 0.000000 -1.772471 -0.860315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4881065 1.1459138 0.9344075 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 696.2841474853 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 8.25D-03 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23473698. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2282.01874444 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60079-101.60079-101.55730-101.55730 -77.34943 Alpha occ. eigenvalues -- -24.77397 -9.52010 -9.52009 -9.47675 -9.47673 Alpha occ. eigenvalues -- -7.28394 -7.28392 -7.27461 -7.27460 -7.27290 Alpha occ. eigenvalues -- -7.27290 -7.24005 -7.24003 -7.23071 -7.23071 Alpha occ. eigenvalues -- -7.23070 -7.23069 -6.79335 -4.95765 -4.95710 Alpha occ. eigenvalues -- -4.95479 -1.27642 -0.94294 -0.88742 -0.85123 Alpha occ. eigenvalues -- -0.83187 -0.67549 -0.56426 -0.54108 -0.53578 Alpha occ. eigenvalues -- -0.47245 -0.46158 -0.40957 -0.40858 -0.38054 Alpha occ. eigenvalues -- -0.37707 -0.36369 -0.33910 -0.33654 -0.32504 Alpha occ. eigenvalues -- -0.31918 Alpha virt. eigenvalues -- -0.14417 -0.03833 -0.02830 -0.01094 0.22592 Alpha virt. eigenvalues -- 0.23921 0.28067 0.28253 0.33306 0.34109 Alpha virt. eigenvalues -- 0.35951 0.39473 0.39684 0.42095 0.42635 Alpha virt. eigenvalues -- 0.44347 0.44847 0.46476 0.46874 0.48493 Alpha virt. eigenvalues -- 0.49694 0.51847 0.52808 0.54189 0.55554 Alpha virt. eigenvalues -- 0.61539 0.61697 0.70452 0.71162 0.81236 Alpha virt. eigenvalues -- 0.81504 0.81755 0.82322 0.83744 0.84767 Alpha virt. eigenvalues -- 0.85123 0.86149 0.88111 0.89120 0.90042 Alpha virt. eigenvalues -- 0.90080 0.91613 0.93205 0.95306 0.97087 Alpha virt. eigenvalues -- 1.13124 1.13342 1.16724 1.22367 1.26767 Alpha virt. eigenvalues -- 1.34399 1.39261 1.73805 1.77224 1.84431 Alpha virt. eigenvalues -- 1.92253 1.92963 2.68680 3.30888 4.16438 Alpha virt. eigenvalues -- 4.19486 4.19847 4.28205 4.40770 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -101.60079-101.60079-101.55730-101.55730 -77.34943 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.99626 2 2S -0.00002 0.00000 -0.00002 0.00000 0.01413 3 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 0.00000 -0.00008 0.00000 -0.02702 7 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 8 3PY 0.00000 0.00010 0.00000 0.00000 0.00000 9 3PZ -0.00004 0.00000 -0.00002 0.00000 0.00010 10 4S -0.00007 0.00000 -0.00007 0.00000 0.00467 11 4PX 0.00000 0.00000 0.00000 0.00009 0.00000 12 4PY 0.00000 -0.00010 0.00000 0.00000 0.00000 13 4PZ 0.00001 0.00000 -0.00009 0.00000 -0.00050 14 5XX -0.00003 0.00000 0.00013 0.00000 0.00935 15 5YY 0.00006 0.00000 0.00001 0.00000 0.00939 16 5ZZ 0.00000 0.00000 -0.00003 0.00000 0.00939 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 19 5YZ 0.00000 -0.00006 0.00000 0.00000 0.00000 20 2 Cl 1S 0.70428 0.70428 0.00002 0.00000 0.00000 21 2S 0.01073 0.01072 0.00000 0.00000 0.00002 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00003 -0.00003 0.00000 0.00000 0.00001 24 2PZ 0.00002 0.00002 0.00000 0.00000 0.00000 25 3S -0.01487 -0.01488 0.00004 0.00000 0.00013 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00002 0.00004 0.00001 0.00000 -0.00017 28 3PZ 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0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.30705 0.00000 84 3PY 0.00001 0.00000 0.00000 0.00000 0.27724 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XX 0.00000 -0.00045 0.00295 0.00000 0.00000 87 4YY 0.00000 -0.00047 0.00415 0.00000 0.00000 88 4ZZ 0.00000 -0.00064 0.01117 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4S 0.00001 0.00000 0.00008 0.00000 -0.00036 102 4PX 0.00006 0.00000 0.00000 -0.00002 0.00000 103 4PY 0.00001 -0.00001 0.00010 0.00000 -0.00024 104 4PZ 0.00000 0.00001 0.00015 0.00000 -0.00075 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 0.68735 82 3S 0.00000 0.65321 83 3PX 0.00000 0.00000 0.42641 84 3PY 0.00000 0.00000 0.00000 0.37331 85 3PZ 0.20763 0.00000 0.00000 0.00000 0.25399 86 4XX 0.00000 -0.00023 0.00000 0.00000 0.00000 87 4YY 0.00000 0.00227 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00794 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00001 0.00000 0.00000 0.00003 98 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 99 3PY 0.00000 0.00010 0.00000 -0.00007 0.00004 100 3PZ 0.00000 -0.00022 0.00000 -0.00031 -0.00029 101 4S 0.00007 -0.00008 0.00000 -0.00229 0.00048 102 4PX 0.00000 0.00000 -0.00025 0.00000 0.00000 103 4PY 0.00008 0.00129 0.00000 -0.00103 0.00074 104 4PZ -0.00017 -0.00300 0.00000 -0.00433 -0.00105 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 -0.00001 0.00000 0.00001 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 86 87 88 89 90 86 4XX 0.00105 87 4YY 0.00031 0.00102 88 4ZZ 0.00031 0.00042 0.00530 89 4XY 0.00000 0.00000 0.00000 0.00003 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00185 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 101 4S 0.00002 0.00004 0.00006 0.00000 0.00000 102 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 103 4PY -0.00004 -0.00003 -0.00007 0.00000 0.00000 104 4PZ 0.00015 0.00031 0.00039 0.00000 0.00000 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YZ 0.00186 92 6 Cl 1S 0.00000 2.16096 93 2S 0.00000 -0.16540 2.39421 94 2PX 0.00000 0.00000 0.00000 2.13292 95 2PY 0.00000 0.00000 0.00000 0.00000 2.08661 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00057 -0.15402 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 -0.12321 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 -0.08349 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4S -0.00007 0.00255 -0.08031 0.00000 0.00000 102 4PX 0.00000 0.00000 0.00000 -0.01691 0.00000 103 4PY -0.00003 0.00000 0.00000 0.00000 -0.01087 104 4PZ -0.00010 0.00000 0.00000 0.00000 0.00000 105 5XX 0.00000 0.00006 -0.00346 0.00000 0.00000 106 5YY 0.00000 0.00006 -0.00505 0.00000 0.00000 107 5ZZ 0.00000 0.00006 -0.00423 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PZ 2.11052 97 3S 0.00000 1.25081 98 3PX 0.00000 0.00000 1.12590 99 3PY 0.00000 0.00000 0.00000 0.80741 100 3PZ -0.10390 0.00000 0.00000 0.00000 0.96965 101 4S 0.00000 0.45481 0.00000 0.00000 0.00000 102 4PX 0.00000 0.00000 0.35384 0.00000 0.00000 103 4PY 0.00000 0.00000 0.00000 0.21216 0.00000 104 4PZ -0.01422 0.00000 0.00000 0.00000 0.29034 105 5XX 0.00000 -0.01718 0.00000 0.00000 0.00000 106 5YY 0.00000 -0.00216 0.00000 0.00000 0.00000 107 5ZZ 0.00000 -0.00967 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4S 0.30558 102 4PX 0.00000 0.28821 103 4PY 0.00000 0.00000 0.15919 104 4PZ 0.00000 0.00000 0.00000 0.23170 105 5XX -0.00494 0.00000 0.00000 0.00000 0.00186 106 5YY -0.00283 0.00000 0.00000 0.00000 -0.00031 107 5ZZ -0.00253 0.00000 0.00000 0.00000 0.00019 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5YY 0.00499 107 5ZZ 0.00001 0.00184 108 5XY 0.00000 0.00000 0.00129 109 5XZ 0.00000 0.00000 0.00000 0.00050 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00356 Gross orbital populations: 1 1 1 P 1S 1.99857 2 2S 1.99005 3 2PX 1.98934 4 2PY 1.98907 5 2PZ 1.98864 6 3S 1.20435 7 3PX 0.76500 8 3PY 0.70751 9 3PZ 0.60306 10 4S 0.17858 11 4PX 0.13983 12 4PY 0.15713 13 4PZ 0.17439 14 5XX 0.10858 15 5YY 0.05794 16 5ZZ 0.04508 17 5XY 0.03809 18 5XZ 0.04932 19 5YZ 0.08663 20 2 Cl 1S 1.99865 21 2S 1.98844 22 2PX 1.99264 23 2PY 1.98938 24 2PZ 1.99114 25 3S 1.48162 26 3PX 1.35772 27 3PY 1.04187 28 3PZ 1.20695 29 4S 0.53500 30 4PX 0.59938 31 4PY 0.35444 32 4PZ 0.52117 33 5XX -0.02368 34 5YY 0.00465 35 5ZZ -0.01362 36 5XY 0.00281 37 5XZ 0.00110 38 5YZ 0.00917 39 3 Cl 1S 1.99865 40 2S 1.98847 41 2PX 1.98871 42 2PY 1.99231 43 2PZ 1.99230 44 3S 1.46768 45 3PX 0.98495 46 3PY 1.31374 47 3PZ 1.31171 48 4S 0.56019 49 4PX 0.33872 50 4PY 0.64836 51 4PZ 0.64222 52 5XX 0.01352 53 5YY -0.02207 54 5ZZ -0.02268 55 5XY 0.00249 56 5XZ 0.00269 57 5YZ 0.00031 58 4 Cl 1S 1.99865 59 2S 1.98847 60 2PX 1.98871 61 2PY 1.99231 62 2PZ 1.99230 63 3S 1.46768 64 3PX 0.98495 65 3PY 1.31374 66 3PZ 1.31171 67 4S 0.56019 68 4PX 0.33872 69 4PY 0.64836 70 4PZ 0.64222 71 5XX 0.01352 72 5YY -0.02207 73 5ZZ -0.02268 74 5XY 0.00249 75 5XZ 0.00269 76 5YZ 0.00031 77 5 F 1S 1.99308 78 2S 0.96403 79 2PX 1.20078 80 2PY 1.12616 81 2PZ 0.96929 82 3S 0.93140 83 3PX 0.73054 84 3PY 0.70562 85 3PZ 0.55325 86 4XX 0.00963 87 4YY 0.01115 88 4ZZ 0.04345 89 4XY 0.00017 90 4XZ 0.00372 91 4YZ 0.00434 92 6 Cl 1S 1.99865 93 2S 1.98844 94 2PX 1.99264 95 2PY 1.98938 96 2PZ 1.99114 97 3S 1.48162 98 3PX 1.35772 99 3PY 1.04187 100 3PZ 1.20695 101 4S 0.53500 102 4PX 0.59938 103 4PY 0.35444 104 4PZ 0.52117 105 5XX -0.02368 106 5YY 0.00465 107 5ZZ -0.01362 108 5XY 0.00281 109 5XZ 0.00110 110 5YZ 0.00917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.195544 0.197543 0.207225 0.207225 0.266092 0.197543 2 Cl 0.197543 17.057598 -0.087595 -0.087595 -0.010692 -0.030428 3 Cl 0.207225 -0.087595 17.215391 0.003043 -0.048195 -0.087595 4 Cl 0.207225 -0.087595 0.003043 17.215391 -0.048195 -0.087595 5 F 0.266092 -0.010692 -0.048195 -0.048195 9.098294 -0.010692 6 Cl 0.197543 -0.030428 -0.087595 -0.087595 -0.010692 17.057598 Mulliken charges: 1 1 P 0.728827 2 Cl -0.038832 3 Cl -0.202275 4 Cl -0.202275 5 F -0.246613 6 Cl -0.038832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.728827 2 Cl -0.038832 3 Cl -0.202275 4 Cl -0.202275 5 F -0.246613 6 Cl -0.038832 Electronic spatial extent (au): = 1298.2017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7292 Tot= 0.7292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1330 YY= -65.6191 ZZ= -68.1013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1819 YY= 3.3321 ZZ= 0.8498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.3859 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8637 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2787 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9310 YYYY= -506.3451 ZZZZ= -288.6053 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -223.5565 XXZZ= -180.9010 YYZZ= -128.1965 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.962841474853D+02 E-N=-6.814326720573D+03 KE= 2.274736365861D+03 Symmetry A1 KE= 1.190670129402D+03 Symmetry A2 KE= 9.162209317560D+01 Symmetry B1 KE= 4.963009343577D+02 Symmetry B2 KE= 4.961432089250D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.600786 136.906669 2 (B2)--O -101.600786 136.906794 3 (A1)--O -101.557297 136.906690 4 (B1)--O -101.557297 136.906692 5 (A1)--O -77.349430 106.047640 6 (A1)--O -24.773973 37.079503 7 (B2)--O -9.520096 21.544056 8 (A1)--O -9.520091 21.544732 9 (B1)--O -9.476752 21.544123 10 (A1)--O -9.476729 21.544364 11 (B2)--O -7.283935 20.533602 12 (A1)--O -7.283918 20.536530 13 (B2)--O -7.274606 20.550400 14 (A1)--O -7.274595 20.552209 15 (A2)--O -7.272897 20.551574 16 (B1)--O -7.272895 20.551765 17 (A1)--O -7.240048 20.534326 18 (B1)--O -7.240031 20.536777 19 (B2)--O -7.230706 20.551249 20 (A2)--O -7.230705 20.551341 21 (A1)--O -7.230698 20.551440 22 (B1)--O -7.230695 20.551957 23 (A1)--O -6.793349 15.703862 24 (A1)--O -4.957647 14.717969 25 (B2)--O -4.957102 14.724131 26 (B1)--O -4.954786 14.724579 27 (A1)--O -1.276422 3.700789 28 (A1)--O -0.942939 2.614389 29 (B2)--O -0.887415 3.053267 30 (B1)--O -0.851231 2.944922 31 (A1)--O -0.831872 3.272390 32 (A1)--O -0.675487 3.130527 33 (A1)--O -0.564262 2.817702 34 (B2)--O -0.541077 2.505386 35 (B1)--O -0.535785 2.667434 36 (B2)--O -0.472455 2.839380 37 (B1)--O -0.461583 2.514483 38 (A1)--O -0.409572 2.224915 39 (A2)--O -0.408577 2.080255 40 (A1)--O -0.380542 2.544219 41 (B2)--O -0.377071 2.430366 42 (B1)--O -0.363691 2.603937 43 (A1)--O -0.339102 2.404197 44 (B2)--O -0.336541 2.432974 45 (B1)--O -0.325044 2.603799 46 (A2)--O -0.319184 2.627877 47 (A1)--V -0.144170 3.381242 48 (B2)--V -0.038331 2.874099 49 (A1)--V -0.028305 2.523713 50 (B1)--V -0.010943 2.946408 51 (B2)--V 0.225923 1.846715 52 (A1)--V 0.239213 1.921133 53 (B1)--V 0.280671 2.094308 54 (A1)--V 0.282527 2.374751 55 (B2)--V 0.333056 2.327755 56 (A1)--V 0.341093 2.256513 57 (A2)--V 0.359514 2.826228 58 (B1)--V 0.394732 2.822885 59 (A1)--V 0.396844 2.566065 60 (B1)--V 0.420947 2.140083 61 (A1)--V 0.426351 2.518967 62 (B2)--V 0.443468 2.596793 63 (A1)--V 0.448473 2.344532 64 (B1)--V 0.464761 2.936319 65 (B2)--V 0.468742 2.551258 66 (A2)--V 0.484925 2.273082 67 (A1)--V 0.496941 2.281434 68 (A2)--V 0.518471 2.379137 69 (B1)--V 0.528085 2.317052 70 (B2)--V 0.541891 2.402150 71 (A1)--V 0.555542 2.716964 72 (B2)--V 0.615386 2.827422 73 (A1)--V 0.616971 2.853502 74 (B1)--V 0.704520 2.524591 75 (A1)--V 0.711624 2.920367 76 (A2)--V 0.812360 2.626624 77 (B1)--V 0.815042 2.641806 78 (B2)--V 0.817545 2.746564 79 (B2)--V 0.823219 2.652949 80 (A2)--V 0.837444 2.655067 81 (B1)--V 0.847671 2.647112 82 (A1)--V 0.851228 2.672226 83 (A1)--V 0.861494 2.789179 84 (B2)--V 0.881114 2.796216 85 (A2)--V 0.891197 2.748097 86 (B1)--V 0.900422 2.685242 87 (A1)--V 0.900796 2.863388 88 (B2)--V 0.916132 2.875695 89 (A2)--V 0.932053 2.735663 90 (B1)--V 0.953058 2.853318 91 (A1)--V 0.970870 2.920271 92 (A1)--V 1.131238 2.947537 93 (B1)--V 1.133423 3.057934 94 (B2)--V 1.167235 3.177173 95 (A1)--V 1.223667 4.006717 96 (A1)--V 1.267671 3.076984 97 (B1)--V 1.343991 4.421750 98 (B2)--V 1.392608 4.409642 99 (A1)--V 1.738048 3.341172 100 (A2)--V 1.772239 2.825060 101 (A1)--V 1.844311 3.024352 102 (B2)--V 1.922532 3.280876 103 (B1)--V 1.929625 3.301595 104 (A1)--V 2.686804 6.108505 105 (A1)--V 3.308877 10.481123 106 (A1)--V 4.164380 14.367801 107 (B2)--V 4.194864 14.877339 108 (A1)--V 4.198470 14.316460 109 (B1)--V 4.282050 14.833746 110 (A1)--V 4.407696 13.482411 Total kinetic energy from orbitals= 2.274736365861D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402308/Gau-26461.EIn" output file "/scratch/webmo-13362/402308/Gau-26461.EOu" message file "/scratch/webmo-13362/402308/Gau-26461.EMs" fchk file "/scratch/webmo-13362/402308/Gau-26461.EFC" mat. el file "/scratch/webmo-13362/402308/Gau-26461.EUF" Writing Wrt12E file "/scratch/webmo-13362/402308/Gau-26461.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 6105 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: PCl4F (equat) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -75.34290 2 P 1 s Cor( 2s) 1.99999 -8.79962 3 P 1 s Val( 3s) 1.18191 -0.53618 4 P 1 s Ryd( 4s) 0.00190 0.39211 5 P 1 s Ryd( 5s) 0.00008 3.17151 6 P 1 px Cor( 2p) 1.99999 -4.95474 7 P 1 px Val( 3p) 0.83748 -0.24707 8 P 1 px Ryd( 4p) 0.01220 0.37063 9 P 1 py Cor( 2p) 1.99999 -4.95706 10 P 1 py Val( 3p) 0.76334 -0.24884 11 P 1 py Ryd( 4p) 0.01853 0.29292 12 P 1 pz Cor( 2p) 1.99999 -4.95761 13 P 1 pz Val( 3p) 0.59293 -0.18140 14 P 1 pz Ryd( 4p) 0.01740 0.33030 15 P 1 dxy Ryd( 3d) 0.01358 0.53331 16 P 1 dxz Ryd( 3d) 0.01495 0.58575 17 P 1 dyz Ryd( 3d) 0.02782 0.66440 18 P 1 dx2y2 Ryd( 3d) 0.04169 0.65608 19 P 1 dz2 Ryd( 3d) 0.02473 0.80373 20 Cl 2 s Cor( 1s) 2.00000 -101.53453 21 Cl 2 s Cor( 2s) 1.99999 -9.58589 22 Cl 2 s Val( 3s) 1.90060 -0.80454 23 Cl 2 s Ryd( 4s) 0.00237 0.62827 24 Cl 2 s Ryd( 5s) 0.00001 4.19556 25 Cl 2 px Cor( 2p) 2.00000 -7.27287 26 Cl 2 px Val( 3p) 1.96867 -0.37083 27 Cl 2 px Ryd( 4p) 0.00072 0.48626 28 Cl 2 py Cor( 2p) 1.99999 -7.28159 29 Cl 2 py Val( 3p) 1.52244 -0.37204 30 Cl 2 py Ryd( 4p) 0.00115 0.50066 31 Cl 2 pz Cor( 2p) 1.99999 -7.27692 32 Cl 2 pz Val( 3p) 1.77271 -0.37150 33 Cl 2 pz Ryd( 4p) 0.00043 0.49287 34 Cl 2 dxy Ryd( 3d) 0.00141 0.83938 35 Cl 2 dxz Ryd( 3d) 0.00052 0.82210 36 Cl 2 dyz Ryd( 3d) 0.00414 0.90321 37 Cl 2 dx2y2 Ryd( 3d) 0.00343 0.88721 38 Cl 2 dz2 Ryd( 3d) 0.00131 0.83895 39 Cl 3 s Cor( 1s) 2.00000 -101.49550 40 Cl 3 s Cor( 2s) 1.99999 -9.53812 41 Cl 3 s Val( 3s) 1.91352 -0.77181 42 Cl 3 s Ryd( 4s) 0.00143 0.59129 43 Cl 3 s Ryd( 5s) 0.00001 4.24037 44 Cl 3 px Cor( 2p) 1.99999 -7.24000 45 Cl 3 px Val( 3p) 1.43655 -0.33349 46 Cl 3 px Ryd( 4p) 0.00111 0.54326 47 Cl 3 py Cor( 2p) 2.00000 -7.23068 48 Cl 3 py Val( 3p) 1.96492 -0.33906 49 Cl 3 py Ryd( 4p) 0.00051 0.49371 50 Cl 3 pz Cor( 2p) 2.00000 -7.23072 51 Cl 3 pz Val( 3p) 1.95600 -0.33777 52 Cl 3 pz Ryd( 4p) 0.00055 0.48970 53 Cl 3 dxy Ryd( 3d) 0.00135 0.86297 54 Cl 3 dxz Ryd( 3d) 0.00147 0.86548 55 Cl 3 dyz Ryd( 3d) 0.00010 0.86019 56 Cl 3 dx2y2 Ryd( 3d) 0.00426 0.94213 57 Cl 3 dz2 Ryd( 3d) 0.00150 0.88394 58 Cl 4 s Cor( 1s) 2.00000 -101.49550 59 Cl 4 s Cor( 2s) 1.99999 -9.53812 60 Cl 4 s Val( 3s) 1.91352 -0.77181 61 Cl 4 s Ryd( 4s) 0.00143 0.59129 62 Cl 4 s Ryd( 5s) 0.00001 4.24037 63 Cl 4 px Cor( 2p) 1.99999 -7.24000 64 Cl 4 px Val( 3p) 1.43655 -0.33349 65 Cl 4 px Ryd( 4p) 0.00111 0.54326 66 Cl 4 py Cor( 2p) 2.00000 -7.23068 67 Cl 4 py Val( 3p) 1.96492 -0.33906 68 Cl 4 py Ryd( 4p) 0.00051 0.49371 69 Cl 4 pz Cor( 2p) 2.00000 -7.23072 70 Cl 4 pz Val( 3p) 1.95600 -0.33777 71 Cl 4 pz Ryd( 4p) 0.00055 0.48970 72 Cl 4 dxy Ryd( 3d) 0.00135 0.86297 73 Cl 4 dxz Ryd( 3d) 0.00147 0.86548 74 Cl 4 dyz Ryd( 3d) 0.00010 0.86019 75 Cl 4 dx2y2 Ryd( 3d) 0.00426 0.94213 76 Cl 4 dz2 Ryd( 3d) 0.00150 0.88394 77 F 5 s Cor( 1s) 2.00000 -24.77391 78 F 5 s Val( 2s) 1.89965 -1.14548 79 F 5 s Ryd( 3s) 0.00241 1.70207 80 F 5 s Ryd( 4s) 0.00006 3.95120 81 F 5 px Val( 2p) 1.96653 -0.47631 82 F 5 px Ryd( 3p) 0.00044 1.30453 83 F 5 py Val( 2p) 1.89890 -0.47502 84 F 5 py Ryd( 3p) 0.00010 1.32991 85 F 5 pz Val( 2p) 1.74710 -0.52164 86 F 5 pz Ryd( 3p) 0.00031 1.73489 87 F 5 dxy Ryd( 3d) 0.00003 1.76644 88 F 5 dxz Ryd( 3d) 0.00254 1.86437 89 F 5 dyz Ryd( 3d) 0.00267 1.85639 90 F 5 dx2y2 Ryd( 3d) 0.00005 1.79719 91 F 5 dz2 Ryd( 3d) 0.00440 2.28941 92 Cl 6 s Cor( 1s) 2.00000 -101.53453 93 Cl 6 s Cor( 2s) 1.99999 -9.58589 94 Cl 6 s Val( 3s) 1.90060 -0.80454 95 Cl 6 s Ryd( 4s) 0.00237 0.62827 96 Cl 6 s Ryd( 5s) 0.00001 4.19556 97 Cl 6 px Cor( 2p) 2.00000 -7.27287 98 Cl 6 px Val( 3p) 1.96867 -0.37083 99 Cl 6 px Ryd( 4p) 0.00072 0.48626 100 Cl 6 py Cor( 2p) 1.99999 -7.28159 101 Cl 6 py Val( 3p) 1.52244 -0.37204 102 Cl 6 py Ryd( 4p) 0.00115 0.50066 103 Cl 6 pz Cor( 2p) 1.99999 -7.27692 104 Cl 6 pz Val( 3p) 1.77271 -0.37150 105 Cl 6 pz Ryd( 4p) 0.00043 0.49287 106 Cl 6 dxy Ryd( 3d) 0.00141 0.83938 107 Cl 6 dxz Ryd( 3d) 0.00052 0.82210 108 Cl 6 dyz Ryd( 3d) 0.00414 0.90321 109 Cl 6 dx2y2 Ryd( 3d) 0.00343 0.88721 110 Cl 6 dz2 Ryd( 3d) 0.00131 0.83895 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 1.45150 9.99996 3.37567 0.17287 13.54850 Cl 2 -0.17991 9.99998 7.16442 0.01551 17.17991 Cl 3 -0.28325 9.99998 7.27099 0.01229 17.28325 Cl 4 -0.28325 9.99998 7.27099 0.01229 17.28325 F 5 -0.52518 2.00000 7.51218 0.01300 9.52518 Cl 6 -0.17991 9.99998 7.16442 0.01551 17.17991 ==================================================================== * Total * 0.00000 51.99988 39.75866 0.24147 92.00000 Natural Population --------------------------------------------------------- Core 51.99988 ( 99.9998% of 52) Valence 39.75866 ( 99.3966% of 40) Natural Minimal Basis 91.75853 ( 99.7375% of 92) Natural Rydberg Basis 0.24147 ( 0.2625% of 92) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.18)3p( 2.19)3d( 0.12)4p( 0.05) Cl 2 [core]3s( 1.90)3p( 5.26)3d( 0.01) Cl 3 [core]3s( 1.91)3p( 5.36)3d( 0.01) Cl 4 [core]3s( 1.91)3p( 5.36)3d( 0.01) F 5 [core]2s( 1.90)2p( 5.61)3d( 0.01) Cl 6 [core]3s( 1.90)3p( 5.26)3d( 0.01) 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 89.89157 2.10843 26 3 0 17 2 5 2 2 1.85 90.85980 1.14020 26 5 0 15 0 5 3 2 1.75 90.85980 1.14020 26 5 0 15 0 5 4 2 1.67 90.75162 1.24838 26 4 0 16 0 5 5 2 1.58 90.75162 1.24838 26 4 0 16 0 5 6 2 1.40 90.75162 1.24838 26 4 0 16 0 5 7 2 1.85 90.85980 1.14020 26 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 51.99988 (100.000% of 52) Valence Lewis 38.85992 ( 97.150% of 40) ================== ============================= Total Lewis 90.85980 ( 98.761% of 92) ----------------------------------------------------- Valence non-Lewis 0.97761 ( 1.063% of 92) Rydberg non-Lewis 0.16259 ( 0.177% of 92) ================== ============================= Total non-Lewis 1.14020 ( 1.239% of 92) ------------------------------------------------------- (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 2. (1.99999) 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 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 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 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 1.0000 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 1.0000 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 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 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 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 9. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) 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 0.0000 0.0000 1.0000 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 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 13. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 1.0000 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 1.0000 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 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 18. (1.99999) CR ( 3)Cl 4 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 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 1.0000 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) F 5 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 22. (2.00000) CR ( 1)Cl 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 23. (1.99999) CR ( 2)Cl 6 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 24. (2.00000) CR ( 3)Cl 6 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 25. (1.99999) CR ( 4)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.98373) LP ( 1)Cl 2 s( 87.57%)p 0.14( 12.42%)d 0.00( 0.00%) 0.0000 0.0000 0.9358 -0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 0.3020 -0.0064 0.0000 -0.1816 0.0036 0.0000 0.0000 0.0048 0.0033 0.0011 28. (1.96982) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0112 0.0000 0.0000 0.0000 29. (1.90246) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0000 0.0047 0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.5042 0.0018 0.0000 0.8630 0.0052 0.0000 0.0000 -0.0151 0.0131 0.0232 30. (1.98609) LP ( 1)Cl 3 s( 88.29%)p 0.13( 11.71%)d 0.00( 0.00%) 0.0000 0.0000 0.9396 -0.0009 0.0006 0.0000 -0.3421 0.0069 0.0000 0.0000 0.0000 0.0000 0.0011 0.0003 0.0000 0.0005 0.0000 -0.0045 0.0024 31. (1.96597) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0087 0.0000 0.0000 0.0000 0.0214 0.0000 -0.0009 0.0000 0.0000 32. (1.95829) LP ( 3)Cl 3 s( 0.02%)p99.99( 99.93%)d 1.90( 0.04%) 0.0000 0.0000 0.0154 0.0001 -0.0002 0.0000 0.0454 -0.0001 0.0000 0.0000 0.0000 0.0000 0.9986 0.0048 0.0000 0.0208 0.0000 0.0006 -0.0039 33. (1.98609) LP ( 1)Cl 4 s( 88.29%)p 0.13( 11.71%)d 0.00( 0.00%) 0.0000 0.0000 0.9396 -0.0009 0.0006 0.0000 0.3421 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0011 0.0003 0.0000 -0.0005 0.0000 -0.0045 0.0024 34. (1.96597) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0087 0.0000 0.0000 0.0000 -0.0214 0.0000 -0.0009 0.0000 0.0000 35. (1.95829) LP ( 3)Cl 4 s( 0.02%)p99.99( 99.93%)d 1.90( 0.04%) 0.0000 0.0000 0.0154 0.0001 -0.0002 0.0000 -0.0454 0.0001 0.0000 0.0000 0.0000 0.0000 0.9986 0.0048 0.0000 -0.0208 0.0000 0.0006 -0.0039 36. (1.98080) LP ( 1) F 5 s( 73.97%)p 0.35( 26.01%)d 0.00( 0.02%) 0.0000 0.8601 -0.0041 -0.0015 0.0000 0.0000 0.0000 0.0000 0.5100 -0.0058 0.0000 0.0000 0.0000 -0.0006 -0.0123 37. (1.96899) LP ( 2) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0000 0.0000 0.0000 38. (1.90155) LP ( 3) F 5 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 0.9993 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0373 0.0000 0.0000 39. (1.98373) LP ( 1)Cl 6 s( 87.57%)p 0.14( 12.42%)d 0.00( 0.00%) 0.0000 0.0000 0.9358 -0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 -0.3020 0.0064 0.0000 -0.1816 0.0036 0.0000 0.0000 -0.0048 0.0033 0.0011 40. (1.96982) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.0112 0.0000 0.0000 0.0000 41. (1.90246) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0000 0.0047 0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.5042 -0.0018 0.0000 0.8630 0.0052 0.0000 0.0000 0.0151 0.0131 0.0232 42. (1.91464) BD ( 1) P 1-Cl 2 ( 34.76%) 0.5895* P 1 s( 21.90%)p 3.02( 66.15%)d 0.55( 11.95%) 0.0000 0.0000 0.4679 0.0020 0.0057 0.0000 0.0000 0.0000 0.0000 0.6981 0.0509 0.0000 -0.4132 -0.0293 0.0000 0.0000 -0.1006 -0.3020 0.1348 ( 65.24%) 0.8077*Cl 2 s( 12.39%)p 7.03( 87.09%)d 0.04( 0.53%) 0.0000 0.0000 0.3519 -0.0088 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.8063 0.0227 0.0000 0.4692 -0.0124 0.0000 0.0000 -0.0538 -0.0481 -0.0067 43. (1.85264) BD ( 1) P 1-Cl 3 ( 29.00%) 0.5385* P 1 s( 18.95%)p 2.66( 50.32%)d 1.62( 30.74%) 0.0000 0.0000 0.4350 0.0070 -0.0136 0.0000 -0.7069 -0.0186 0.0000 0.0000 0.0000 0.0000 0.0532 0.0186 0.0000 0.0011 0.0000 0.4630 -0.3050 ( 71.00%) 0.8426*Cl 3 s( 11.66%)p 7.54( 87.90%)d 0.04( 0.44%) 0.0000 0.0000 0.3414 -0.0059 -0.0027 0.0000 0.9361 -0.0234 0.0000 0.0000 0.0000 0.0000 -0.0478 -0.0024 0.0000 -0.0086 0.0000 0.0566 -0.0330 44. (1.85264) BD ( 1) P 1-Cl 4 ( 29.00%) 0.5385* P 1 s( 18.95%)p 2.66( 50.32%)d 1.62( 30.74%) 0.0000 0.0000 0.4350 0.0070 -0.0136 0.0000 0.7069 0.0186 0.0000 0.0000 0.0000 0.0000 0.0532 0.0186 0.0000 -0.0011 0.0000 0.4630 -0.3050 ( 71.00%) 0.8426*Cl 4 s( 11.66%)p 7.54( 87.90%)d 0.04( 0.44%) 0.0000 0.0000 0.3414 -0.0059 -0.0027 0.0000 -0.9361 0.0234 0.0000 0.0000 0.0000 0.0000 -0.0478 -0.0024 0.0000 0.0086 0.0000 0.0566 -0.0330 45. (1.94130) BD ( 1) P 1- F 5 ( 15.69%) 0.3961* P 1 s( 18.42%)p 3.45( 63.52%)d 0.98( 18.07%) 0.0000 0.0000 0.4284 -0.0141 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7965 0.0272 0.0000 0.0000 0.0000 -0.2894 0.3113 ( 84.31%) 0.9182* F 5 s( 26.01%)p 2.84( 73.74%)d 0.01( 0.25%) 0.0000 0.5100 0.0004 0.0029 0.0000 0.0000 0.0000 0.0000 -0.8587 0.0033 0.0000 0.0000 0.0000 -0.0010 0.0501 46. (1.91464) BD ( 1) P 1-Cl 6 ( 34.76%) 0.5895* P 1 s( 21.90%)p 3.02( 66.15%)d 0.55( 11.95%) 0.0000 0.0000 0.4679 0.0020 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6981 -0.0509 0.0000 -0.4132 -0.0293 0.0000 0.0000 0.1006 -0.3020 0.1348 ( 65.24%) 0.8077*Cl 6 s( 12.39%)p 7.03( 87.09%)d 0.04( 0.53%) 0.0000 0.0000 0.3519 -0.0088 -0.0029 0.0000 0.0000 0.0000 0.0000 0.8063 -0.0227 0.0000 0.4692 -0.0124 0.0000 0.0000 0.0538 -0.0481 -0.0067 ---------------- non-Lewis ---------------------------------------------------- 47. (0.19809) BD*( 1) P 1-Cl 2 ( 65.24%) 0.8077* P 1 s( 21.90%)p 3.02( 66.15%)d 0.55( 11.95%) 0.0000 0.0000 0.4679 0.0020 0.0057 0.0000 0.0000 0.0000 0.0000 0.6981 0.0509 0.0000 -0.4132 -0.0293 0.0000 0.0000 -0.1006 -0.3020 0.1348 ( 34.76%) -0.5895*Cl 2 s( 12.39%)p 7.03( 87.09%)d 0.04( 0.53%) 0.0000 0.0000 0.3519 -0.0088 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.8063 0.0227 0.0000 0.4692 -0.0124 0.0000 0.0000 -0.0538 -0.0481 -0.0067 48. (0.18320) BD*( 1) P 1-Cl 3 ( 71.00%) 0.8426* P 1 s( 18.95%)p 2.66( 50.32%)d 1.62( 30.74%) 0.0000 0.0000 0.4350 0.0070 -0.0136 0.0000 -0.7069 -0.0186 0.0000 0.0000 0.0000 0.0000 0.0532 0.0186 0.0000 0.0011 0.0000 0.4630 -0.3050 ( 29.00%) -0.5385*Cl 3 s( 11.66%)p 7.54( 87.90%)d 0.04( 0.44%) 0.0000 0.0000 0.3414 -0.0059 -0.0027 0.0000 0.9361 -0.0234 0.0000 0.0000 0.0000 0.0000 -0.0478 -0.0024 0.0000 -0.0086 0.0000 0.0566 -0.0330 49. (0.18320) BD*( 1) P 1-Cl 4 ( 71.00%) 0.8426* P 1 s( 18.95%)p 2.66( 50.32%)d 1.62( 30.74%) 0.0000 0.0000 0.4350 0.0070 -0.0136 0.0000 0.7069 0.0186 0.0000 0.0000 0.0000 0.0000 0.0532 0.0186 0.0000 -0.0011 0.0000 0.4630 -0.3050 ( 29.00%) -0.5385*Cl 4 s( 11.66%)p 7.54( 87.90%)d 0.04( 0.44%) 0.0000 0.0000 0.3414 -0.0059 -0.0027 0.0000 -0.9361 0.0234 0.0000 0.0000 0.0000 0.0000 -0.0478 -0.0024 0.0000 0.0086 0.0000 0.0566 -0.0330 50. (0.21505) BD*( 1) P 1- F 5 ( 84.31%) 0.9182* P 1 s( 18.42%)p 3.45( 63.52%)d 0.98( 18.07%) 0.0000 0.0000 0.4284 -0.0141 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7965 0.0272 0.0000 0.0000 0.0000 -0.2894 0.3113 ( 15.69%) -0.3961* F 5 s( 26.01%)p 2.84( 73.74%)d 0.01( 0.25%) 0.0000 0.5100 0.0004 0.0029 0.0000 0.0000 0.0000 0.0000 -0.8587 0.0033 0.0000 0.0000 0.0000 -0.0010 0.0501 51. (0.19809) BD*( 1) P 1-Cl 6 ( 65.24%) 0.8077* P 1 s( 21.90%)p 3.02( 66.15%)d 0.55( 11.95%) 0.0000 0.0000 0.4679 0.0020 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6981 -0.0509 0.0000 -0.4132 -0.0293 0.0000 0.0000 0.1006 -0.3020 0.1348 ( 34.76%) -0.5895*Cl 6 s( 12.39%)p 7.03( 87.09%)d 0.04( 0.53%) 0.0000 0.0000 0.3519 -0.0088 -0.0029 0.0000 0.0000 0.0000 0.0000 0.8063 -0.0227 0.0000 0.4692 -0.0124 0.0000 0.0000 0.0538 -0.0481 -0.0067 52. (0.04353) RY ( 1) P 1 s( 0.00%)p 1.00( 41.59%)d 1.40( 58.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1558 -0.6258 0.0000 0.0000 0.0000 0.0000 0.0000 0.7643 0.0000 0.0000 53. (0.03846) RY ( 2) P 1 s( 0.07%)p99.99( 40.92%)d99.99( 59.00%) 0.0000 0.0000 -0.0052 0.0225 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1284 -0.6267 0.0000 0.0000 0.0000 -0.4124 -0.6480 54. (0.01516) RY ( 3) P 1 s( 0.00%)p 1.00( 7.42%)d12.49( 92.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.2722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9622 0.0000 0.0000 0.0000 55. (0.01358) RY ( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 56. (0.01230) RY ( 5) P 1 s( 0.00%)p 1.00( 92.59%)d 0.08( 7.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2723 0.0000 0.0000 0.0000 57. (0.00839) RY ( 6) P 1 s( 5.50%)p10.31( 56.67%)d 6.88( 37.83%) 0.0000 0.0000 0.0042 0.2332 -0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 -0.7518 0.0000 0.0000 0.0000 0.3566 0.5012 58. (0.00575) RY ( 7) P 1 s( 0.00%)p 1.00( 60.44%)d 0.65( 39.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0340 0.7767 0.0000 0.0000 0.0000 0.0000 0.0000 0.6290 0.0000 0.0000 59. (0.00144) RY ( 8) P 1 s( 94.62%)p 0.04( 3.73%)d 0.02( 1.65%) 0.0000 0.0000 -0.0029 0.9692 0.0827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 0.1924 0.0000 0.0000 0.0000 -0.0834 -0.0975 60. (0.00001) RY ( 9) P 1 s( 99.70%)p 0.00( 0.20%)d 0.00( 0.10%) 61. (0.00363) RY ( 1)Cl 2 s( 69.71%)p 0.38( 26.47%)d 0.05( 3.81%) 0.0000 0.0000 0.0084 0.8349 0.0077 0.0000 0.0000 0.0000 0.0000 -0.0303 -0.4665 0.0000 0.0154 0.2144 0.0000 0.0000 0.1463 0.1215 0.0447 62. (0.00119) RY ( 2)Cl 2 s( 0.00%)p 1.00( 32.77%)d 2.05( 67.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.5723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7092 -0.4115 0.0000 0.0000 0.0000 63. (0.00039) RY ( 3)Cl 2 s( 0.22%)p51.76( 11.61%)d99.99( 88.16%) 0.0000 0.0000 0.0009 0.0472 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0116 0.1996 0.0000 0.0243 0.2749 0.0000 0.0000 0.5185 -0.4254 -0.6572 64. (0.00028) RY ( 4)Cl 2 s( 0.00%)p 1.00( 65.41%)d 0.53( 34.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4042 0.4273 0.0000 0.0000 0.0000 65. (0.00016) RY ( 5)Cl 2 s( 6.81%)p 0.27( 1.85%)d13.42( 91.35%) 0.0000 0.0000 -0.0163 0.2327 -0.1169 0.0000 0.0000 0.0000 0.0000 0.0489 0.1144 0.0000 -0.0317 0.0444 0.0000 0.0000 -0.4124 -0.8174 0.2742 66. (0.00013) RY ( 6)Cl 2 s( 10.14%)p 1.37( 13.93%)d 7.49( 75.93%) 0.0000 0.0000 -0.0060 0.3181 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0293 0.2524 0.0000 -0.0135 -0.2731 0.0000 0.0000 -0.5863 0.2062 -0.6108 67. (0.00005) RY ( 7)Cl 2 s( 2.06%)p39.67( 81.86%)d 7.79( 16.08%) 68. (0.00004) RY ( 8)Cl 2 s( 0.00%)p 1.00( 1.87%)d52.45( 98.13%) 69. (0.00001) RY ( 9)Cl 2 s( 18.47%)p 3.33( 61.53%)d 1.08( 20.00%) 70. (0.00000) RY (10)Cl 2 s( 92.63%)p 0.04( 3.33%)d 0.04( 4.04%) 71. (0.00234) RY ( 1)Cl 3 s( 64.72%)p 0.41( 26.71%)d 0.13( 8.57%) 0.0000 0.0000 0.0071 0.8044 0.0050 0.0000 0.0310 0.5085 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0869 0.0000 0.2076 0.0000 -0.1618 0.1279 72. (0.00066) RY ( 2)Cl 3 s( 0.00%)p 1.00( 39.09%)d 1.56( 60.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.6251 0.0000 0.0000 0.0000 0.7720 0.0000 -0.1146 0.0000 0.0000 73. (0.00058) RY ( 3)Cl 3 s( 0.16%)p99.99( 42.81%)d99.99( 57.03%) 0.0000 0.0000 -0.0027 0.0389 -0.0070 0.0000 -0.0125 -0.1353 0.0000 0.0000 0.0000 0.0000 -0.0158 0.6398 0.0000 0.6493 0.0000 0.3616 0.1341 74. (0.00045) RY ( 4)Cl 3 s( 1.33%)p37.61( 50.04%)d36.55( 48.63%) 0.0000 0.0000 0.0030 0.1109 0.0315 0.0000 0.0131 0.1218 0.0000 0.0000 0.0000 0.0000 0.0106 0.6966 0.0000 -0.6542 0.0000 -0.1035 0.2181 75. (0.00022) RY ( 5)Cl 3 s( 0.00%)p 1.00( 44.37%)d 1.25( 55.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.6659 0.0000 0.0000 0.0000 0.4508 0.0000 -0.5942 0.0000 0.0000 76. (0.00006) RY ( 6)Cl 3 s( 24.06%)p 2.68( 64.52%)d 0.47( 11.43%) 77. (0.00004) RY ( 7)Cl 3 s( 14.83%)p 0.26( 3.83%)d 5.49( 81.34%) 78. (0.00003) RY ( 8)Cl 3 s( 0.00%)p 1.00( 16.59%)d 5.03( 83.41%) 79. (0.00002) RY ( 9)Cl 3 s( 0.51%)p18.52( 9.41%)d99.99( 90.09%) 80. (0.00000) RY (10)Cl 3 s( 94.43%)p 0.03( 3.14%)d 0.03( 2.43%) 81. (0.00234) RY ( 1)Cl 4 s( 64.72%)p 0.41( 26.71%)d 0.13( 8.57%) 0.0000 0.0000 0.0071 0.8044 0.0050 0.0000 -0.0310 -0.5085 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0869 0.0000 -0.2076 0.0000 -0.1618 0.1279 82. (0.00066) RY ( 2)Cl 4 s( 0.00%)p 1.00( 39.09%)d 1.56( 60.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 0.6251 0.0000 0.0000 0.0000 0.7720 0.0000 0.1146 0.0000 0.0000 83. (0.00058) RY ( 3)Cl 4 s( 0.16%)p99.99( 42.81%)d99.99( 57.03%) 0.0000 0.0000 -0.0027 0.0389 -0.0070 0.0000 0.0125 0.1353 0.0000 0.0000 0.0000 0.0000 -0.0158 0.6398 0.0000 -0.6493 0.0000 0.3616 0.1341 84. (0.00045) RY ( 4)Cl 4 s( 1.33%)p37.61( 50.04%)d36.55( 48.63%) 0.0000 0.0000 0.0030 0.1109 0.0315 0.0000 -0.0131 -0.1218 0.0000 0.0000 0.0000 0.0000 0.0106 0.6966 0.0000 0.6542 0.0000 -0.1035 0.2181 85. (0.00022) RY ( 5)Cl 4 s( 0.00%)p 1.00( 44.37%)d 1.25( 55.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.6659 0.0000 0.0000 0.0000 -0.4508 0.0000 -0.5942 0.0000 0.0000 86. (0.00006) RY ( 6)Cl 4 s( 24.06%)p 2.68( 64.52%)d 0.47( 11.43%) 87. (0.00004) RY ( 7)Cl 4 s( 14.83%)p 0.26( 3.83%)d 5.49( 81.34%) 88. (0.00003) RY ( 8)Cl 4 s( 0.00%)p 1.00( 16.59%)d 5.03( 83.41%) 89. (0.00002) RY ( 9)Cl 4 s( 0.51%)p18.52( 9.41%)d99.99( 90.09%) 90. (0.00000) RY (10)Cl 4 s( 94.43%)p 0.03( 3.14%)d 0.03( 2.43%) 91. (0.00260) RY ( 1) F 5 s( 91.14%)p 0.09( 8.50%)d 0.00( 0.36%) 0.0000 0.0029 0.9544 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.2916 0.0000 0.0000 0.0000 -0.0290 -0.0521 92. (0.00042) RY ( 2) F 5 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 -0.0054 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0703 0.0000 0.0000 0.0000 93. (0.00010) RY ( 3) F 5 s( 0.00%)p 1.00( 99.20%)d 0.01( 0.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.9960 0.0000 0.0000 0.0000 0.0000 0.0896 0.0000 0.0000 94. (0.00010) RY ( 4) F 5 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 95. (0.00009) RY ( 5) F 5 s( 38.54%)p 0.13( 4.96%)d 1.47( 56.50%) 96. (0.00003) RY ( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00002) RY ( 7) F 5 s( 8.92%)p 9.49( 84.57%)d 0.73( 6.51%) 98. (0.00002) RY ( 8) F 5 s( 13.30%)p 0.15( 1.97%)d 6.37( 84.73%) 99. (0.00002) RY ( 9) F 5 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 100. (0.00001) RY (10) F 5 s( 48.12%)p 0.01( 0.24%)d 1.07( 51.63%) 101. (0.00363) RY ( 1)Cl 6 s( 69.71%)p 0.38( 26.47%)d 0.05( 3.81%) 0.0000 0.0000 0.0084 0.8349 0.0077 0.0000 0.0000 0.0000 0.0000 0.0303 0.4665 0.0000 0.0154 0.2144 0.0000 0.0000 -0.1463 0.1215 0.0447 102. (0.00119) RY ( 2)Cl 6 s( 0.00%)p 1.00( 32.77%)d 2.05( 67.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.5723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7092 0.4115 0.0000 0.0000 0.0000 103. (0.00039) RY ( 3)Cl 6 s( 0.22%)p51.76( 11.61%)d99.99( 88.16%) 0.0000 0.0000 0.0009 0.0472 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.1996 0.0000 0.0243 0.2749 0.0000 0.0000 -0.5185 -0.4254 -0.6572 104. (0.00028) RY ( 4)Cl 6 s( 0.00%)p 1.00( 65.41%)d 0.53( 34.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4042 0.4273 0.0000 0.0000 0.0000 105. (0.00016) RY ( 5)Cl 6 s( 6.81%)p 0.27( 1.85%)d13.42( 91.35%) 0.0000 0.0000 -0.0163 0.2327 -0.1169 0.0000 0.0000 0.0000 0.0000 -0.0489 -0.1144 0.0000 -0.0317 0.0444 0.0000 0.0000 0.4124 -0.8174 0.2742 106. (0.00013) RY ( 6)Cl 6 s( 10.14%)p 1.37( 13.93%)d 7.49( 75.93%) 0.0000 0.0000 -0.0060 0.3181 -0.0126 0.0000 0.0000 0.0000 0.0000 -0.0293 -0.2524 0.0000 -0.0135 -0.2731 0.0000 0.0000 0.5863 0.2062 -0.6108 107. (0.00005) RY ( 7)Cl 6 s( 2.06%)p39.67( 81.86%)d 7.79( 16.08%) 108. (0.00004) RY ( 8)Cl 6 s( 0.00%)p 1.00( 1.87%)d52.45( 98.13%) 109. (0.00001) RY ( 9)Cl 6 s( 18.47%)p 3.33( 61.53%)d 1.08( 20.00%) 110. (0.00000) RY (10)Cl 6 s( 92.63%)p 0.04( 3.33%)d 0.04( 4.04%) 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 =============================================================================== 28. LP ( 2)Cl 2 -- -- 88.5 357.4 -- -- -- -- 29. LP ( 3)Cl 2 -- -- 26.0 90.0 -- -- -- -- 31. LP ( 2)Cl 3 -- -- 90.1 273.0 -- -- -- -- 32. LP ( 3)Cl 3 -- -- 5.6 0.0 -- -- -- -- 34. LP ( 2)Cl 4 -- -- 90.1 267.0 -- -- -- -- 35. LP ( 3)Cl 4 -- -- 5.6 180.0 -- -- -- -- 36. LP ( 1) F 5 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 2) F 5 -- -- 90.3 180.0 -- -- -- -- 38. LP ( 3) F 5 -- -- 90.3 90.0 -- -- -- -- 40. LP ( 2)Cl 6 -- -- 88.5 2.6 -- -- -- -- 41. LP ( 3)Cl 6 -- -- 26.0 270.0 -- -- -- -- 42. BD ( 1) P 1-Cl 2 120.7 90.0 123.8 90.0 3.1 -- -- -- 43. BD ( 1) P 1-Cl 3 87.0 180.0 90.3 180.0 3.3 -- -- -- 44. BD ( 1) P 1-Cl 4 87.0 0.0 90.3 0.0 3.3 -- -- -- 46. BD ( 1) P 1-Cl 6 120.7 270.0 123.8 270.0 3.1 -- -- -- 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 27. LP ( 1)Cl 2 50. BD*( 1) P 1- F 5 1.13 0.92 0.029 27. LP ( 1)Cl 2 51. BD*( 1) P 1-Cl 6 1.05 0.77 0.025 27. LP ( 1)Cl 2 52. RY ( 1) P 1 1.00 1.18 0.031 27. LP ( 1)Cl 2 58. RY ( 7) P 1 1.53 1.27 0.039 28. LP ( 2)Cl 2 48. BD*( 1) P 1-Cl 3 2.83 0.50 0.034 28. LP ( 2)Cl 2 49. BD*( 1) P 1-Cl 4 2.83 0.50 0.034 28. LP ( 2)Cl 2 54. RY ( 3) P 1 0.80 0.93 0.024 28. LP ( 2)Cl 2 55. RY ( 4) P 1 1.85 0.90 0.037 29. LP ( 3)Cl 2 50. BD*( 1) P 1- F 5 6.91 0.53 0.054 29. LP ( 3)Cl 2 51. BD*( 1) P 1-Cl 6 7.01 0.38 0.046 29. LP ( 3)Cl 2 52. RY ( 1) P 1 1.02 0.79 0.025 29. LP ( 3)Cl 2 53. RY ( 2) P 1 2.10 0.92 0.039 30. LP ( 1)Cl 3 49. BD*( 1) P 1-Cl 4 4.85 0.86 0.057 30. LP ( 1)Cl 3 50. BD*( 1) P 1- F 5 0.56 0.89 0.020 30. LP ( 1)Cl 3 56. RY ( 5) P 1 3.27 1.13 0.054 31. LP ( 2)Cl 3 47. BD*( 1) P 1-Cl 2 2.69 0.35 0.027 31. LP ( 2)Cl 3 51. BD*( 1) P 1-Cl 6 2.69 0.35 0.027 31. LP ( 2)Cl 3 52. RY ( 1) P 1 0.57 0.76 0.018 31. LP ( 2)Cl 3 55. RY ( 4) P 1 1.99 0.87 0.037 32. LP ( 3)Cl 3 47. BD*( 1) P 1-Cl 2 0.84 0.35 0.015 32. LP ( 3)Cl 3 50. BD*( 1) P 1- F 5 4.81 0.50 0.044 32. LP ( 3)Cl 3 51. BD*( 1) P 1-Cl 6 0.84 0.35 0.015 32. LP ( 3)Cl 3 54. RY ( 3) P 1 1.64 0.89 0.034 33. LP ( 1)Cl 4 48. BD*( 1) P 1-Cl 3 4.85 0.86 0.057 33. LP ( 1)Cl 4 50. BD*( 1) P 1- F 5 0.56 0.89 0.020 33. LP ( 1)Cl 4 56. RY ( 5) P 1 3.27 1.13 0.054 34. LP ( 2)Cl 4 47. BD*( 1) P 1-Cl 2 2.69 0.35 0.027 34. LP ( 2)Cl 4 51. BD*( 1) P 1-Cl 6 2.69 0.35 0.027 34. LP ( 2)Cl 4 52. RY ( 1) P 1 0.57 0.76 0.018 34. LP ( 2)Cl 4 55. RY ( 4) P 1 1.99 0.87 0.037 35. LP ( 3)Cl 4 47. BD*( 1) P 1-Cl 2 0.84 0.35 0.015 35. LP ( 3)Cl 4 50. BD*( 1) P 1- F 5 4.81 0.50 0.044 35. LP ( 3)Cl 4 51. BD*( 1) P 1-Cl 6 0.84 0.35 0.015 35. LP ( 3)Cl 4 54. RY ( 3) P 1 1.64 0.89 0.034 36. LP ( 1) F 5 47. BD*( 1) P 1-Cl 2 1.44 0.96 0.033 36. LP ( 1) F 5 48. BD*( 1) P 1-Cl 3 0.52 1.08 0.021 36. LP ( 1) F 5 49. BD*( 1) P 1-Cl 4 0.52 1.08 0.021 36. LP ( 1) F 5 51. BD*( 1) P 1-Cl 6 1.44 0.96 0.033 36. LP ( 1) F 5 53. RY ( 2) P 1 2.53 1.49 0.055 36. LP ( 1) F 5 57. RY ( 6) P 1 4.10 1.43 0.068 37. LP ( 2) F 5 48. BD*( 1) P 1-Cl 3 3.77 0.61 0.043 37. LP ( 2) F 5 49. BD*( 1) P 1-Cl 4 3.77 0.61 0.043 37. LP ( 2) F 5 54. RY ( 3) P 1 4.02 1.03 0.058 37. LP ( 2) F 5 56. RY ( 5) P 1 1.66 0.88 0.034 38. LP ( 3) F 5 47. BD*( 1) P 1-Cl 2 8.94 0.49 0.059 38. LP ( 3) F 5 51. BD*( 1) P 1-Cl 6 8.94 0.49 0.059 38. LP ( 3) F 5 52. RY ( 1) P 1 8.25 0.90 0.077 38. LP ( 3) F 5 58. RY ( 7) P 1 0.69 0.99 0.023 39. LP ( 1)Cl 6 47. BD*( 1) P 1-Cl 2 1.05 0.77 0.025 39. LP ( 1)Cl 6 50. BD*( 1) P 1- F 5 1.13 0.92 0.029 39. LP ( 1)Cl 6 52. RY ( 1) P 1 1.00 1.18 0.031 39. LP ( 1)Cl 6 58. RY ( 7) P 1 1.53 1.27 0.039 40. LP ( 2)Cl 6 48. BD*( 1) P 1-Cl 3 2.83 0.50 0.034 40. LP ( 2)Cl 6 49. BD*( 1) P 1-Cl 4 2.83 0.50 0.034 40. LP ( 2)Cl 6 54. RY ( 3) P 1 0.80 0.93 0.024 40. LP ( 2)Cl 6 55. RY ( 4) P 1 1.85 0.90 0.037 41. LP ( 3)Cl 6 47. BD*( 1) P 1-Cl 2 7.01 0.38 0.046 41. LP ( 3)Cl 6 50. BD*( 1) P 1- F 5 6.91 0.53 0.054 41. LP ( 3)Cl 6 52. RY ( 1) P 1 1.02 0.79 0.025 41. LP ( 3)Cl 6 53. RY ( 2) P 1 2.10 0.92 0.039 42. BD ( 1) P 1-Cl 2 48. BD*( 1) P 1-Cl 3 28.63 0.75 0.131 42. BD ( 1) P 1-Cl 2 49. BD*( 1) P 1-Cl 4 28.63 0.75 0.131 42. BD ( 1) P 1-Cl 2 50. BD*( 1) P 1- F 5 1.77 0.78 0.033 42. BD ( 1) P 1-Cl 2 77. RY ( 7)Cl 3 1.01 1.55 0.035 42. BD ( 1) P 1-Cl 2 87. RY ( 7)Cl 4 1.01 1.55 0.035 43. BD ( 1) P 1-Cl 3 47. BD*( 1) P 1-Cl 2 27.62 0.53 0.108 43. BD ( 1) P 1-Cl 3 48. BD*( 1) P 1-Cl 3 4.02 0.64 0.045 43. BD ( 1) P 1-Cl 3 49. BD*( 1) P 1-Cl 4 35.42 0.64 0.135 43. BD ( 1) P 1-Cl 3 50. BD*( 1) P 1- F 5 39.90 0.68 0.147 43. BD ( 1) P 1-Cl 3 51. BD*( 1) P 1-Cl 6 27.62 0.53 0.108 43. BD ( 1) P 1-Cl 3 53. RY ( 2) P 1 0.59 1.06 0.022 43. BD ( 1) P 1-Cl 3 65. RY ( 5)Cl 2 0.60 1.49 0.027 43. BD ( 1) P 1-Cl 3 77. RY ( 7)Cl 3 0.95 1.44 0.033 43. BD ( 1) P 1-Cl 3 87. RY ( 7)Cl 4 1.55 1.44 0.042 43. BD ( 1) P 1-Cl 3 91. RY ( 1) F 5 1.35 2.44 0.051 43. BD ( 1) P 1-Cl 3 100. RY (10) F 5 0.64 3.75 0.044 43. BD ( 1) P 1-Cl 3 105. RY ( 5)Cl 6 0.60 1.49 0.027 44. BD ( 1) P 1-Cl 4 47. BD*( 1) P 1-Cl 2 27.62 0.53 0.108 44. BD ( 1) P 1-Cl 4 48. BD*( 1) P 1-Cl 3 35.42 0.64 0.135 44. BD ( 1) P 1-Cl 4 49. BD*( 1) P 1-Cl 4 4.02 0.64 0.045 44. BD ( 1) P 1-Cl 4 50. BD*( 1) P 1- F 5 39.90 0.68 0.147 44. BD ( 1) P 1-Cl 4 51. BD*( 1) P 1-Cl 6 27.62 0.53 0.108 44. BD ( 1) P 1-Cl 4 53. RY ( 2) P 1 0.59 1.06 0.022 44. BD ( 1) P 1-Cl 4 65. RY ( 5)Cl 2 0.60 1.49 0.027 44. BD ( 1) P 1-Cl 4 77. RY ( 7)Cl 3 1.55 1.44 0.042 44. BD ( 1) P 1-Cl 4 87. RY ( 7)Cl 4 0.95 1.44 0.033 44. BD ( 1) P 1-Cl 4 91. RY ( 1) F 5 1.35 2.44 0.051 44. BD ( 1) P 1-Cl 4 100. RY (10) F 5 0.64 3.75 0.044 44. BD ( 1) P 1-Cl 4 105. RY ( 5)Cl 6 0.60 1.49 0.027 45. BD ( 1) P 1- F 5 47. BD*( 1) P 1-Cl 2 0.59 0.89 0.020 45. BD ( 1) P 1- F 5 48. BD*( 1) P 1-Cl 3 24.20 1.01 0.139 45. BD ( 1) P 1- F 5 49. BD*( 1) P 1-Cl 4 24.20 1.01 0.139 45. BD ( 1) P 1- F 5 51. BD*( 1) P 1-Cl 6 0.59 0.89 0.020 45. BD ( 1) P 1- F 5 53. RY ( 2) P 1 0.51 1.42 0.024 45. BD ( 1) P 1- F 5 77. RY ( 7)Cl 3 0.67 1.81 0.031 45. BD ( 1) P 1- F 5 87. RY ( 7)Cl 4 0.67 1.81 0.031 46. BD ( 1) P 1-Cl 6 48. BD*( 1) P 1-Cl 3 28.63 0.75 0.131 46. BD ( 1) P 1-Cl 6 49. BD*( 1) P 1-Cl 4 28.63 0.75 0.131 46. BD ( 1) P 1-Cl 6 50. BD*( 1) P 1- F 5 1.77 0.78 0.033 46. BD ( 1) P 1-Cl 6 77. RY ( 7)Cl 3 1.01 1.55 0.035 46. BD ( 1) P 1-Cl 6 87. RY ( 7)Cl 4 1.01 1.55 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (FPCl4) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -75.34290 2. CR ( 2) P 1 1.99999 -8.79962 3. CR ( 3) P 1 1.99999 -4.95474 4. CR ( 4) P 1 1.99999 -4.95706 5. CR ( 5) P 1 1.99999 -4.95761 6. CR ( 1)Cl 2 2.00000 -101.53453 7. CR ( 2)Cl 2 1.99999 -9.58589 8. CR ( 3)Cl 2 2.00000 -7.27287 9. CR ( 4)Cl 2 1.99999 -7.28159 10. CR ( 5)Cl 2 1.99999 -7.27692 11. CR ( 1)Cl 3 2.00000 -101.49550 12. CR ( 2)Cl 3 1.99999 -9.53812 13. CR ( 3)Cl 3 1.99999 -7.24000 14. CR ( 4)Cl 3 2.00000 -7.23068 15. CR ( 5)Cl 3 2.00000 -7.23072 16. CR ( 1)Cl 4 2.00000 -101.49550 17. CR ( 2)Cl 4 1.99999 -9.53812 18. CR ( 3)Cl 4 1.99999 -7.24000 19. CR ( 4)Cl 4 2.00000 -7.23068 20. CR ( 5)Cl 4 2.00000 -7.23072 21. CR ( 1) F 5 2.00000 -24.77391 22. CR ( 1)Cl 6 2.00000 -101.53453 23. CR ( 2)Cl 6 1.99999 -9.58589 24. CR ( 3)Cl 6 2.00000 -7.27287 25. CR ( 4)Cl 6 1.99999 -7.28159 26. CR ( 5)Cl 6 1.99999 -7.27692 27. LP ( 1)Cl 2 1.98373 -0.76082 58(v),50(v),51(v),52(v) 28. LP ( 2)Cl 2 1.96982 -0.37106 48(v),49(v),55(v),54(v) 29. LP ( 3)Cl 2 1.90246 -0.37156 51(v),50(v),53(v),52(v) 30. LP ( 1)Cl 3 1.98609 -0.72901 49(v),56(v),50(v) 31. LP ( 2)Cl 3 1.96597 -0.33930 47(v),51(v),55(v),52(v) 32. LP ( 3)Cl 3 1.95829 -0.33799 50(v),54(v),47(v),51(v) 33. LP ( 1)Cl 4 1.98609 -0.72901 48(v),56(v),50(v) 34. LP ( 2)Cl 4 1.96597 -0.33930 47(v),51(v),55(v),52(v) 35. LP ( 3)Cl 4 1.95829 -0.33799 50(v),54(v),47(v),51(v) 36. LP ( 1) F 5 1.98080 -0.94941 57(v),53(v),47(v),51(v) 48(v),49(v) 37. LP ( 2) F 5 1.96899 -0.47810 54(v),48(v),49(v),56(v) 38. LP ( 3) F 5 1.90155 -0.47680 47(v),51(v),52(v),58(v) 39. LP ( 1)Cl 6 1.98373 -0.76082 58(v),50(v),47(v),52(v) 40. LP ( 2)Cl 6 1.96982 -0.37106 48(v),49(v),55(v),54(v) 41. LP ( 3)Cl 6 1.90246 -0.37156 47(v),50(v),53(v),52(v) 42. BD ( 1) P 1-Cl 2 1.91464 -0.62246 48(g),49(g),50(g),77(v) 87(v) 43. BD ( 1) P 1-Cl 3 1.85264 -0.51646 50(g),49(g),47(g),51(g) 48(g),87(v),91(v),77(g) 100(v),65(v),105(v),53(g) 44. BD ( 1) P 1-Cl 4 1.85264 -0.51646 50(g),48(g),47(g),51(g) 49(g),77(v),91(v),87(g) 100(v),65(v),105(v),53(g) 45. BD ( 1) P 1- F 5 1.94130 -0.87866 48(g),49(g),77(v),87(v) 47(g),51(g),53(g) 46. BD ( 1) P 1-Cl 6 1.91464 -0.62246 48(g),49(g),50(g),77(v) 87(v) ------ non-Lewis ---------------------------------- 47. BD*( 1) P 1-Cl 2 0.19809 0.01044 48. BD*( 1) P 1-Cl 3 0.18320 0.12703 49. BD*( 1) P 1-Cl 4 0.18320 0.12703 50. BD*( 1) P 1- F 5 0.21505 0.16104 51. BD*( 1) P 1-Cl 6 0.19809 0.01044 52. RY ( 1) P 1 0.04353 0.42068 53. RY ( 2) P 1 0.03846 0.54543 54. RY ( 3) P 1 0.01516 0.55532 55. RY ( 4) P 1 0.01358 0.53331 56. RY ( 5) P 1 0.01230 0.40142 57. RY ( 6) P 1 0.00839 0.48027 58. RY ( 7) P 1 0.00575 0.51145 59. RY ( 8) P 1 0.00144 0.46144 60. RY ( 9) P 1 0.00001 3.11776 61. RY ( 1)Cl 2 0.00363 0.66735 62. RY ( 2)Cl 2 0.00119 0.65075 63. RY ( 3)Cl 2 0.00039 0.74599 64. RY ( 4)Cl 2 0.00028 0.68724 65. RY ( 5)Cl 2 0.00016 0.97339 66. RY ( 6)Cl 2 0.00013 0.73394 67. RY ( 7)Cl 2 0.00005 0.60292 68. RY ( 8)Cl 2 0.00004 0.80997 69. RY ( 9)Cl 2 0.00001 0.72275 70. RY (10)Cl 2 0.00000 3.99316 71. RY ( 1)Cl 3 0.00234 0.64429 72. RY ( 2)Cl 3 0.00066 0.65732 73. RY ( 3)Cl 3 0.00058 0.75122 74. RY ( 4)Cl 3 0.00045 0.61869 75. RY ( 5)Cl 3 0.00022 0.74627 76. RY ( 6)Cl 3 0.00006 0.68140 77. RY ( 7)Cl 3 0.00004 0.92660 78. RY ( 8)Cl 3 0.00003 0.81352 79. RY ( 9)Cl 3 0.00002 0.84395 80. RY (10)Cl 3 0.00000 4.08504 81. RY ( 1)Cl 4 0.00234 0.64429 82. RY ( 2)Cl 4 0.00066 0.65732 83. RY ( 3)Cl 4 0.00058 0.75122 84. RY ( 4)Cl 4 0.00045 0.61869 85. RY ( 5)Cl 4 0.00022 0.74627 86. RY ( 6)Cl 4 0.00006 0.68140 87. RY ( 7)Cl 4 0.00004 0.92660 88. RY ( 8)Cl 4 0.00003 0.81352 89. RY ( 9)Cl 4 0.00002 0.84395 90. RY (10)Cl 4 0.00000 4.08504 91. RY ( 1) F 5 0.00260 1.92425 92. RY ( 2) F 5 0.00042 1.31996 93. RY ( 3) F 5 0.00010 1.31885 94. RY ( 4) F 5 0.00010 1.85073 95. RY ( 5) F 5 0.00009 2.54760 96. RY ( 6) F 5 0.00003 1.76644 97. RY ( 7) F 5 0.00002 1.64052 98. RY ( 8) F 5 0.00002 2.13765 99. RY ( 9) F 5 0.00002 1.86924 100. RY (10) F 5 0.00001 3.22858 101. RY ( 1)Cl 6 0.00363 0.66735 102. RY ( 2)Cl 6 0.00119 0.65075 103. RY ( 3)Cl 6 0.00039 0.74599 104. RY ( 4)Cl 6 0.00028 0.68724 105. RY ( 5)Cl 6 0.00016 0.97339 106. RY ( 6)Cl 6 0.00013 0.73394 107. RY ( 7)Cl 6 0.00005 0.60292 108. RY ( 8)Cl 6 0.00004 0.80997 109. RY ( 9)Cl 6 0.00001 0.72275 110. RY (10)Cl 6 0.00000 3.99316 ------------------------------- Total Lewis 90.85980 ( 98.7606%) Valence non-Lewis 0.97761 ( 1.0626%) Rydberg non-Lewis 0.16259 ( 0.1767%) ------------------------------- Total unit 1 92.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 3 4 3 5 3 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 1 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1405702 words of 99951514 available Possible hypervalency at atom 1; restart with full density matrix 5 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search Initial loops searched 6 bonding pattern(s); 6 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Delocalization list threshold set to 1.00 kcal/mol for reference 6 Reference 1: rho*=1.55770, f(w)=0.71526 converged after 39 iterations Reference 2: rho*=1.39562, f(w)=0.84946 converged after 36 iterations Reference 3: rho*=1.39562, f(w)=0.84946 converged after 36 iterations Reference 4: rho*=1.24838, f(w)=0.73184 converged after 31 iterations Reference 5: rho*=1.55770, f(w)=0.71526 converged after 39 iterations Reference 6: rho*=1.14020, f(w)=0.86805 converged after 39 iterations Multi-ref( 6): D(W)=0.01708, F(W)=0.08534 converged after 143 iterations 1 reference structure has low weight (<35.0% of 12.6%); discarded Multi-ref( 5): D(W)=0.01708, F(W)=0.08534 converged after 199 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.16641 1.55770 0.09202 0.71526 0.90736 0.90736 2 0.20786 1.39562 0.08420 0.84946 0.93761 0.93761 3 0.20786 1.39562 0.08420 0.84946 0.93761 0.93761 4 0.25145 1.24838 0.06199 0.73184 0.90083 0.90083 5 0.16641 1.55770 0.09202 0.71526 0.90736 0.90736 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 1 1 0 1 2. Cl 1 3 0 0 0 0 3. Cl 1 0 3 0 0 0 4. Cl 1 0 0 3 0 0 5. F 0 0 0 0 4 0 6. Cl 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 17.78 2*(2) 16.50 ( P 1-Cl 3), P 1- F 5, Cl 3, ( F 5) 3*(2) 16.50 ( P 1-Cl 4), P 1- F 5, Cl 4, ( F 5) 4*(2) 12.27 ( P 1-Cl 2), P 1- F 5, Cl 2, ( F 5) 5*(2) 12.27 P 1- F 5, ( P 1-Cl 6), ( F 5), Cl 6 6 1.11 P 1-Cl 2, ( P 1-Cl 3), (Cl 2), Cl 3 7 1.11 ( P 1-Cl 3), P 1-Cl 6, Cl 3, (Cl 6) 8 1.11 P 1-Cl 2, ( P 1-Cl 4), (Cl 2), Cl 4 9 1.11 ( P 1-Cl 4), P 1-Cl 6, Cl 4, (Cl 6) 10 0.95 ( P 1-Cl 2), P 1-Cl 6, Cl 2, (Cl 6) 11 0.95 P 1-Cl 2, ( P 1-Cl 6), (Cl 2), Cl 6 12 0.80 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, P 1- F 5, Cl 2, Cl 3, ( F 5), ( F 5) 13 0.80 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, P 1- F 5, Cl 2, Cl 4, ( F 5), ( F 5) 14 0.80 ( P 1-Cl 3), P 1- F 5, P 1- F 5, ( P 1-Cl 6), Cl 3, ( F 5), ( F 5), Cl 6 15 0.80 ( P 1-Cl 4), P 1- F 5, P 1- F 5, ( P 1-Cl 6), Cl 4, ( F 5), ( F 5), Cl 6 16 0.50 ( P 1-Cl 3), P 1-Cl 4, Cl 3, (Cl 4) 17 0.50 P 1-Cl 3, ( P 1-Cl 4), (Cl 3), Cl 4 18 (2) 0.47 ( P 1-Cl 2), P 1-Cl 3, Cl 2, (Cl 3) 19 (2) 0.47 ( P 1-Cl 2), P 1-Cl 4, Cl 2, (Cl 4) 20 (2) 0.47 P 1-Cl 3, ( P 1-Cl 6), (Cl 3), Cl 6 21 (2) 0.47 P 1-Cl 4, ( P 1-Cl 6), (Cl 4), Cl 6 22 0.47 ( P 1-Cl 2), ( P 1-Cl 3), P 1, Cl 2 23 0.47 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2 24 0.47 ( P 1-Cl 3), ( P 1-Cl 6), P 1, Cl 6 25 0.47 ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 6 26 0.46 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1- F 5, Cl 3, Cl 4, ( F 5), ( F 5) 27 0.43 ( P 1-Cl 2), ( P 1-Cl 3), P 1, Cl 3 28 0.43 ( P 1-Cl 3), ( P 1-Cl 6), P 1, Cl 3 29 0.43 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 4 30 0.43 ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 4 31 0.40 P 1-Cl 2, ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, (Cl 2), Cl 3, Cl 4, ( F 5) 32 0.40 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1-Cl 6, Cl 3, Cl 4, ( F 5), (Cl 6) 33 0.39 ( P 1-Cl 2), P 1- F 5, P 1- F 5, ( P 1-Cl 6), Cl 2, ( F 5), ( F 5), Cl 6 34 0.38 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, P 1-Cl 6, Cl 2, Cl 3, ( F 5), (Cl 6) 35 0.38 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, P 1-Cl 6, Cl 2, Cl 4, ( F 5), (Cl 6) 36 0.38 P 1-Cl 2, ( P 1-Cl 3), P 1- F 5, ( P 1-Cl 6), (Cl 2), Cl 3, ( F 5), Cl 6 37 0.38 P 1-Cl 2, ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), (Cl 2), Cl 4, ( F 5), Cl 6 38 0.35 ( P 1-Cl 3), ( P 1-Cl 4), P 1, Cl 3 39 0.35 ( P 1-Cl 3), ( P 1-Cl 4), P 1, Cl 4 40 0.35 ( P 1-Cl 2), ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1, Cl 2, Cl 4, ( F 5) 41 0.35 ( P 1-Cl 2), ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1, Cl 2, Cl 3, ( F 5) 42 0.35 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), P 1, Cl 3, ( F 5), Cl 6 43 0.35 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), P 1, Cl 4, ( F 5), Cl 6 44 0.27 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, ( P 1-Cl 6), P 1, Cl 2, ( F 5), Cl 6 45 0.27 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), P 1, Cl 2, ( F 5), Cl 6 46 0.25 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, ( P 1-Cl 6), P 1, Cl 2, Cl 3, ( F 5) 47 0.25 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), P 1, Cl 2, Cl 4, ( F 5) 48 0.25 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, ( P 1-Cl 6), P 1, Cl 3, ( F 5), Cl 6 49 0.25 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), P 1, Cl 4, ( F 5), Cl 6 50 0.24 ( P 1-Cl 2), P 1-Cl 3, P 1- F 5, ( P 1-Cl 6), Cl 2, (Cl 3), ( F 5), Cl 6 51 0.24 ( P 1-Cl 2), P 1-Cl 4, P 1- F 5, ( P 1-Cl 6), Cl 2, (Cl 4), ( F 5), Cl 6 52 0.15 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), P 1- F 5, Cl 2, (Cl 3), Cl 4, ( F 5) 53 0.15 ( P 1-Cl 2), ( P 1-Cl 3), P 1-Cl 4, P 1- F 5, Cl 2, Cl 3, (Cl 4), ( F 5) 54 0.15 ( P 1-Cl 3), P 1-Cl 4, P 1- F 5, ( P 1-Cl 6), Cl 3, (Cl 4), ( F 5), Cl 6 55 0.15 P 1-Cl 3, ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), (Cl 3), Cl 4, ( F 5), Cl 6 56 0.14 ( P 1-Cl 2), ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1, Cl 3, Cl 4, ( F 5) 57 0.14 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), P 1, Cl 3, Cl 4, ( F 5) 58-62 0.47 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0796 0.8226 0.7364 0.7364 0.7229 0.8226 c --- 0.5320 0.4464 0.4464 0.2268 0.5320 i --- 0.2906 0.2900 0.2900 0.4961 0.2906 2. Cl t 0.8226 3.1625 0.0000 0.0000 0.0000 0.0000 c 0.5320 --- 0.0000 0.0000 0.0000 0.0000 i 0.2906 --- 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.7364 0.0000 3.2411 0.0000 0.0000 0.0000 c 0.4464 0.0000 --- 0.0000 0.0000 0.0000 i 0.2900 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 0.7364 0.0000 0.0000 3.2411 0.0000 0.0000 c 0.4464 0.0000 0.0000 --- 0.0000 0.0000 i 0.2900 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.7229 0.0000 0.0000 0.0000 3.2724 0.0000 c 0.2268 0.0000 0.0000 0.0000 --- 0.0000 i 0.4961 0.0000 0.0000 0.0000 --- 0.0000 6. Cl t 0.8226 0.0000 0.0000 0.0000 0.0000 3.1625 c 0.5320 0.0000 0.0000 0.0000 0.0000 --- i 0.2906 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8409 2.1835 1.6574 2. Cl 0.8226 0.5320 0.2906 3. Cl 0.7364 0.4464 0.2900 4. Cl 0.7364 0.4464 0.2900 5. F 0.7229 0.2268 0.4961 6. Cl 0.8226 0.5320 0.2906 $NRTSTR STR ! Wgt = 17.78% LONE 2 3 3 3 4 3 5 4 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 6 END END STR ! Wgt = 16.50% LONE 2 3 3 4 4 3 5 3 6 3 END BOND S 1 2 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 16.50% LONE 2 3 3 3 4 4 5 3 6 3 END BOND S 1 2 S 1 3 S 1 5 S 1 6 END END STR ! Wgt = 12.27% LONE 2 4 3 3 4 3 5 3 6 3 END BOND S 1 3 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 12.27% LONE 2 3 3 3 4 3 5 3 6 4 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END $END Maximum scratch memory used by NBO was 1861964 words (14.21 MB) Maximum scratch memory used by G09NBO was 69756 words (0.53 MB) Read Unf file /scratch/webmo-13362/402308/Gau-26461.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl4F (equat) NAtoms= 6 NBasis= 110 NBsUse= 110 ICharg= 0 Multip= 1 NE= 92 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= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -2282.01874444 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl4F1P1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\PCl4F (equat)\\0,1\P\Cl,1,2.060432039\Cl,1,2.145836317,2,91.5455580 6\Cl,1,2.145836317,2,91.54555806,3,-174.781819,0\F,1,1.595084,2,120.65 61897,3,-87.39090951,0\Cl,1,2.060432039,2,118.6876207,3,92.60909049,0\ \Version=EM64L-G09RevD.01\State=1-A1\HF=-2282.0187444\RMSD=5.542e-09\D ipole=-0.0112339,-0.2465268,0.1462737\Quadrupole=-3.1003737,1.1028648, 1.9975089,0.1919348,0.0368486,0.8086388\PG=C02V [C2(P1F1),SGV(Cl2),SGV '(Cl2)]\\@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 1 minutes 12.1 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:51:36 2019.