Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402314/Gau-27955.inp" -scrdir="/scratch/webmo-13362/402314/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27956. 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; ------------ PCl2F3 (aae) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 F 1 B2 2 A1 F 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 2.04163 B2 1.61058 B3 1.61058 B4 1.58239 B5 2.04163 A1 90.29243 A2 90.29243 A3 118.85767 A4 122.28466 D1 -178.93864 D2 -89.46932 D3 90.53068 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 2.041632 3 9 0 1.610560 0.000000 -0.008220 4 9 0 -1.610284 0.029833 -0.008220 5 9 0 0.012836 1.385828 -0.763716 6 17 0 -0.015986 -1.725932 -1.090489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041632 0.000000 3 F 1.610581 2.606875 0.000000 4 F 1.610581 2.606875 3.220982 0.000000 5 F 1.582386 3.129003 2.245888 2.245888 0.000000 6 Cl 2.041632 3.576210 2.606875 2.606875 3.129003 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] 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 0.249399 2 17 0 0.000000 1.788105 -0.735965 3 9 0 -1.610491 0.000000 0.266431 4 9 0 1.610491 0.000000 0.266431 5 9 0 0.000000 0.000000 1.831785 6 17 0 0.000000 -1.788105 -0.735965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4677202 1.5686972 1.5321131 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 0.7001713090D+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 **** 4 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 **** 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 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2710918160 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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 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) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17398162. 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) = -1561.35284894 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58648-101.58648 -77.36522 -24.76346 -24.72807 Alpha occ. eigenvalues -- -24.72807 -9.50631 -9.50631 -7.26968 -7.26966 Alpha occ. eigenvalues -- -7.26101 -7.26100 -7.25932 -7.25932 -6.80100 Alpha occ. eigenvalues -- -4.96581 -4.96506 -4.96407 -1.28903 -1.22926 Alpha occ. eigenvalues -- -1.21886 -0.89879 -0.87906 -0.68629 -0.57931 Alpha occ. eigenvalues -- -0.57387 -0.55339 -0.50973 -0.48118 -0.47400 Alpha occ. eigenvalues -- -0.46655 -0.42730 -0.42516 -0.40853 -0.38479 Alpha occ. eigenvalues -- -0.36596 -0.35783 -0.34622 Alpha virt. eigenvalues -- -0.08188 0.00523 0.01202 0.14200 0.21916 Alpha virt. eigenvalues -- 0.22475 0.28995 0.34268 0.34987 0.36972 Alpha virt. eigenvalues -- 0.44455 0.44492 0.46348 0.47444 0.48744 Alpha virt. eigenvalues -- 0.52488 0.53028 0.58355 0.63775 0.65632 Alpha virt. eigenvalues -- 0.80449 0.81979 0.82425 0.82548 0.84884 Alpha virt. eigenvalues -- 0.87972 0.88323 0.89082 0.96495 1.11922 Alpha virt. eigenvalues -- 1.13687 1.16345 1.18565 1.21547 1.27668 Alpha virt. eigenvalues -- 1.27903 1.28413 1.36457 1.40162 1.43756 Alpha virt. eigenvalues -- 1.50851 1.67245 1.75055 1.75708 1.80919 Alpha virt. eigenvalues -- 1.82488 1.82520 1.84845 1.86275 1.88019 Alpha virt. eigenvalues -- 1.97535 1.97835 2.02426 2.06972 2.08849 Alpha virt. eigenvalues -- 2.58432 2.66761 2.92269 3.58858 3.87390 Alpha virt. eigenvalues -- 4.21834 4.22274 4.48120 4.74202 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -101.58648-101.58648 -77.36522 -24.76346 -24.72807 1 1 P 1S 0.00000 0.00000 0.99627 0.00001 0.00000 2 2S -0.00002 0.00000 0.01419 0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00015 0.00000 6 3S 0.00012 0.00000 -0.02677 0.00014 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00046 8 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 9 3PZ -0.00005 0.00000 0.00002 0.00071 0.00000 10 4S -0.00032 0.00000 0.00307 -0.00209 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00220 12 4PY 0.00000 -0.00015 0.00000 0.00000 0.00000 13 4PZ 0.00008 0.00000 -0.00027 -0.00100 0.00000 14 5XX -0.00009 0.00000 0.00948 0.00000 0.00000 15 5YY 0.00005 0.00000 0.00945 0.00005 0.00000 16 5ZZ 0.00000 0.00000 0.00946 0.00081 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 19 5YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 20 2 Cl 1S 0.70428 0.70428 0.00000 0.00000 0.00000 21 2S 0.01073 0.01072 0.00000 -0.00001 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 23 2PY -0.00003 -0.00003 0.00001 0.00001 0.00000 24 2PZ 0.00002 0.00002 0.00000 0.00000 0.00000 25 3S -0.01488 -0.01488 0.00009 -0.00009 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00002 0.00004 -0.00017 -0.00007 0.00000 28 3PZ -0.00002 -0.00002 0.00007 0.00000 0.00000 29 4S 0.00121 0.00123 -0.00014 0.00034 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 74 3S 0.00000 -0.00016 0.00000 -0.03715 0.42049 75 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 76 3PY -0.00003 0.00000 0.00004 0.00000 0.00000 77 3PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00001 0.00000 -0.00047 0.00390 79 4YY 0.00000 0.00000 0.00000 -0.00049 0.00501 80 4ZZ 0.00000 0.00000 0.00000 -0.00067 0.01219 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00002 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00001 0.00000 0.00002 0.00000 0.00000 91 3PY 0.00000 -0.00001 0.00001 0.00000 0.00000 92 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 93 4S -0.00005 -0.00002 0.00001 0.00000 0.00005 94 4PX 0.00005 0.00002 0.00006 0.00000 0.00000 95 4PY -0.00002 -0.00005 0.00003 0.00000 0.00003 96 4PZ -0.00004 0.00000 0.00000 0.00001 0.00004 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.88501 72 2PY 0.00000 0.83010 73 2PZ 0.00000 0.00000 0.69459 74 3S 0.00000 0.00000 0.00000 0.60822 75 3PX 0.29996 0.00000 0.00000 0.00000 0.40850 76 3PY 0.00000 0.27883 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.20645 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00183 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00365 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00931 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 91 3PY 0.00000 0.00000 0.00000 0.00005 0.00000 92 3PZ 0.00000 0.00000 0.00000 -0.00029 0.00000 93 4S 0.00000 -0.00043 -0.00001 -0.00029 0.00000 94 4PX -0.00007 0.00000 0.00000 0.00000 -0.00057 95 4PY 0.00000 -0.00029 -0.00012 0.00048 0.00000 96 4PZ 0.00000 -0.00080 -0.00024 -0.00371 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 77 78 79 80 76 3PY 0.37611 77 3PZ 0.00000 0.24795 78 4XX 0.00000 0.00000 0.00104 79 4YY 0.00000 0.00000 0.00030 0.00101 80 4ZZ 0.00000 0.00000 0.00030 0.00045 0.00547 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY -0.00007 -0.00006 0.00000 0.00000 -0.00001 92 3PZ -0.00036 -0.00039 0.00000 0.00001 0.00001 93 4S -0.00265 -0.00012 0.00003 0.00003 0.00005 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY -0.00116 -0.00045 -0.00001 -0.00002 -0.00008 96 4PZ -0.00448 -0.00156 0.00015 0.00033 0.00036 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00004 82 4XZ 0.00000 0.00175 83 4YZ 0.00000 0.00000 0.00190 84 6 Cl 1S 0.00000 0.00000 0.00000 2.16084 85 2S 0.00000 0.00000 0.00000 -0.16527 2.39202 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00056 -0.15207 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S 0.00000 0.00000 -0.00008 0.00252 -0.07901 94 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00006 -0.00348 98 5YY 0.00000 0.00000 0.00000 0.00006 -0.00508 99 5ZZ 0.00000 0.00000 0.00000 0.00006 -0.00423 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 2.13220 87 2PY 0.00000 2.08762 88 2PZ 0.00000 0.00000 2.11250 89 3S 0.00000 0.00000 0.00000 1.23814 90 3PX -0.12259 0.00000 0.00000 0.00000 1.12030 91 3PY 0.00000 -0.08423 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 -0.10542 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.44202 0.00000 94 4PX -0.01663 0.00000 0.00000 0.00000 0.34734 95 4PY 0.00000 -0.01070 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.01450 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 -0.01688 0.00000 98 5YY 0.00000 0.00000 0.00000 -0.00169 0.00000 99 5ZZ 0.00000 0.00000 0.00000 -0.00944 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 0.81291 92 3PZ 0.00000 0.98057 93 4S 0.00000 0.00000 0.28800 94 4PX 0.00000 0.00000 0.00000 0.28016 95 4PY 0.20750 0.00000 0.00000 0.00000 0.14907 96 4PZ 0.00000 0.29613 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 -0.00442 0.00000 0.00000 98 5YY 0.00000 0.00000 -0.00261 0.00000 0.00000 99 5ZZ 0.00000 0.00000 -0.00270 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PZ 0.23697 97 5XX 0.00000 0.00183 98 5YY 0.00000 -0.00036 0.00537 99 5ZZ 0.00000 0.00021 -0.00001 0.00176 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00139 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 5XZ 0.00044 102 5YZ 0.00000 0.00345 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98918 3 2PX 1.98925 4 2PY 1.98943 5 2PZ 1.98906 6 3S 1.14330 7 3PX 0.57869 8 3PY 0.71154 9 3PZ 0.60285 10 4S 0.04217 11 4PX 0.06629 12 4PY 0.12426 13 4PZ 0.15971 14 5XX 0.11482 15 5YY 0.07796 16 5ZZ 0.05581 17 5XY 0.06842 18 5XZ 0.07501 19 5YZ 0.08972 20 2 Cl 1S 1.99865 21 2S 1.98838 22 2PX 1.99264 23 2PY 1.98941 24 2PZ 1.99127 25 3S 1.47370 26 3PX 1.35398 27 3PY 1.05438 28 3PZ 1.22291 29 4S 0.54301 30 4PX 0.61534 31 4PY 0.36865 32 4PZ 0.54093 33 5XX -0.02356 34 5YY 0.00628 35 5ZZ -0.01370 36 5XY 0.00269 37 5XZ 0.00086 38 5YZ 0.00887 39 3 F 1S 1.99304 40 2S 0.95730 41 2PX 0.97506 42 2PY 1.16955 43 2PZ 1.16540 44 3S 0.93382 45 3PX 0.56744 46 3PY 0.74779 47 3PZ 0.74517 48 4XX 0.04155 49 4YY 0.01102 50 4ZZ 0.01092 51 4XY 0.00358 52 4XZ 0.00342 53 4YZ 0.00040 54 4 F 1S 1.99304 55 2S 0.95730 56 2PX 0.97506 57 2PY 1.16955 58 2PZ 1.16540 59 3S 0.93382 60 3PX 0.56744 61 3PY 0.74779 62 3PZ 0.74517 63 4XX 0.04155 64 4YY 0.01102 65 4ZZ 0.01092 66 4XY 0.00358 67 4XZ 0.00342 68 4YZ 0.00040 69 5 F 1S 1.99302 70 2S 0.96490 71 2PX 1.19602 72 2PY 1.13084 73 2PZ 0.98122 74 3S 0.91435 75 3PX 0.73006 76 3PY 0.70960 77 3PZ 0.55468 78 4XX 0.01149 79 4YY 0.01355 80 4ZZ 0.04590 81 4XY 0.00019 82 4XZ 0.00347 83 4YZ 0.00436 84 6 Cl 1S 1.99865 85 2S 1.98838 86 2PX 1.99264 87 2PY 1.98941 88 2PZ 1.99127 89 3S 1.47370 90 3PX 1.35398 91 3PY 1.05438 92 3PZ 1.22291 93 4S 0.54301 94 4PX 0.61534 95 4PY 0.36865 96 4PZ 0.54093 97 5XX -0.02356 98 5YY 0.00628 99 5ZZ -0.01370 100 5XY 0.00269 101 5XZ 0.00086 102 5YZ 0.00887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.495040 0.256124 0.261270 0.261270 0.336205 0.256124 2 Cl 0.256124 16.995778 -0.042520 -0.042520 -0.016872 -0.035287 3 F 0.261270 -0.042520 9.182944 0.000147 -0.033872 -0.042520 4 F 0.261270 -0.042520 0.000147 9.182944 -0.033872 -0.042520 5 F 0.336205 -0.016872 -0.033872 -0.033872 9.018942 -0.016872 6 Cl 0.256124 -0.035287 -0.042520 -0.042520 -0.016872 16.995778 Mulliken charges: 1 1 P 1.133967 2 Cl -0.114705 3 F -0.325449 4 F -0.325449 5 F -0.253659 6 Cl -0.114705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.133967 2 Cl -0.114705 3 F -0.325449 4 F -0.325449 5 F -0.253659 6 Cl -0.114705 Electronic spatial extent (au): = 853.3540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2985 YY= -50.0946 ZZ= -51.8770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8751 YY= 2.3288 ZZ= 0.5463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.6957 XYY= 0.0000 XXY= 0.0000 XXZ= 3.7093 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.2841 YYYY= -495.6301 ZZZZ= -234.6486 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.8293 XXZZ= -71.7853 YYZZ= -118.7299 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.362710918160D+02 E-N=-4.783418162867D+03 KE= 1.555303749806D+03 Symmetry A1 KE= 8.703732863984D+02 Symmetry A2 KE= 5.214332363955D+01 Symmetry B1 KE= 1.759646353043D+02 Symmetry B2 KE= 4.568225044633D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.586478 136.906590 2 (B2)--O -101.586478 136.906721 3 (A1)--O -77.365221 106.048245 4 (A1)--O -24.763465 37.079260 5 (B1)--O -24.728068 37.076478 6 (A1)--O -24.728068 37.082339 7 (B2)--O -9.506311 21.543472 8 (A1)--O -9.506309 21.543965 9 (B2)--O -7.269685 20.532401 10 (A1)--O -7.269664 20.535850 11 (B2)--O -7.261012 20.550008 12 (A1)--O -7.261003 20.551441 13 (A2)--O -7.259324 20.552164 14 (B1)--O -7.259323 20.552127 15 (A1)--O -6.800998 15.711320 16 (A1)--O -4.965810 14.723591 17 (B2)--O -4.965062 14.728960 18 (B1)--O -4.964072 14.720916 19 (A1)--O -1.289027 3.486137 20 (B1)--O -1.229260 3.744325 21 (A1)--O -1.218864 3.894032 22 (A1)--O -0.898791 3.004377 23 (B2)--O -0.879064 3.022315 24 (A1)--O -0.686290 3.242337 25 (B1)--O -0.579307 3.033423 26 (A1)--O -0.573870 2.894589 27 (B2)--O -0.553392 2.514086 28 (B1)--O -0.509727 2.857353 29 (A2)--O -0.481183 2.765085 30 (B2)--O -0.473997 3.049882 31 (A1)--O -0.466551 3.067928 32 (A1)--O -0.427297 3.033880 33 (B1)--O -0.425165 3.396081 34 (B2)--O -0.408529 3.125264 35 (A1)--O -0.384785 2.380762 36 (B2)--O -0.365959 2.438143 37 (B1)--O -0.357829 2.601614 38 (A2)--O -0.346218 2.754412 39 (A1)--V -0.081879 3.672648 40 (B2)--V 0.005227 3.054229 41 (A1)--V 0.012021 2.769878 42 (B1)--V 0.142001 2.720156 43 (B2)--V 0.219160 1.639017 44 (A1)--V 0.224749 1.688041 45 (A1)--V 0.289953 2.437489 46 (B1)--V 0.342682 3.147405 47 (B2)--V 0.349873 2.356128 48 (A1)--V 0.369719 2.485193 49 (A1)--V 0.444546 2.552241 50 (A2)--V 0.444922 3.038359 51 (B1)--V 0.463483 2.715708 52 (B2)--V 0.474436 2.584567 53 (A2)--V 0.487441 2.127894 54 (B1)--V 0.524881 2.702548 55 (B2)--V 0.530284 2.215810 56 (A1)--V 0.583546 2.525684 57 (B2)--V 0.637752 3.028060 58 (A1)--V 0.656318 2.932606 59 (A1)--V 0.804494 2.645684 60 (B2)--V 0.819788 2.648865 61 (A2)--V 0.824247 2.625278 62 (B1)--V 0.825485 2.631339 63 (B2)--V 0.848845 2.864450 64 (A1)--V 0.879724 2.891147 65 (A2)--V 0.883226 2.650956 66 (B1)--V 0.890820 2.756964 67 (A1)--V 0.964946 2.950868 68 (B1)--V 1.119222 4.114206 69 (A1)--V 1.136865 4.173026 70 (B2)--V 1.163452 3.288427 71 (A1)--V 1.185652 4.212686 72 (A1)--V 1.215472 3.054596 73 (A2)--V 1.276683 4.388531 74 (B1)--V 1.279027 4.242953 75 (B2)--V 1.284126 4.484950 76 (A1)--V 1.364570 4.361544 77 (B1)--V 1.401619 4.178119 78 (B2)--V 1.437560 4.503128 79 (A1)--V 1.508513 3.124057 80 (A1)--V 1.672449 2.996256 81 (B1)--V 1.750548 2.826216 82 (A2)--V 1.757077 2.811524 83 (B2)--V 1.809195 3.019421 84 (A2)--V 1.824876 2.850712 85 (A1)--V 1.825199 2.978783 86 (B1)--V 1.848448 3.361940 87 (B2)--V 1.862747 3.037298 88 (A1)--V 1.880192 3.418241 89 (B2)--V 1.975350 3.389798 90 (A1)--V 1.978353 3.440185 91 (B1)--V 2.024259 3.638112 92 (A2)--V 2.069721 3.382932 93 (B1)--V 2.088486 3.429399 94 (B1)--V 2.584321 5.817017 95 (A1)--V 2.667614 6.523797 96 (A1)--V 2.922689 6.028682 97 (A1)--V 3.588580 9.385554 98 (A1)--V 3.873898 11.096628 99 (A1)--V 4.218336 14.501429 100 (B2)--V 4.222738 14.840882 101 (A1)--V 4.481202 13.033264 102 (B1)--V 4.742018 13.451431 Total kinetic energy from orbitals= 1.555303749806D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402314/Gau-27956.EIn" output file "/scratch/webmo-13362/402314/Gau-27956.EOu" message file "/scratch/webmo-13362/402314/Gau-27956.EMs" fchk file "/scratch/webmo-13362/402314/Gau-27956.EFC" mat. el file "/scratch/webmo-13362/402314/Gau-27956.EUF" Writing Wrt12E file "/scratch/webmo-13362/402314/Gau-27956.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 5253 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: PCl2F3 (aae) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -74.30293 2 P 1 s Cor( 2s) 1.99999 -9.86312 3 P 1 s Val( 3s) 0.97157 -0.44521 4 P 1 s Ryd( 4s) 0.00252 0.42656 5 P 1 s Ryd( 5s) 0.00004 3.38676 6 P 1 px Cor( 2p) 1.99999 -4.96402 7 P 1 px Val( 3p) 0.45771 -0.03771 8 P 1 px Ryd( 4p) 0.01380 0.35188 9 P 1 py Cor( 2p) 1.99999 -4.96502 10 P 1 py Val( 3p) 0.71295 -0.20555 11 P 1 py Ryd( 4p) 0.01703 0.28357 12 P 1 pz Cor( 2p) 1.99999 -4.96577 13 P 1 pz Val( 3p) 0.55422 -0.14254 14 P 1 pz Ryd( 4p) 0.01429 0.31613 15 P 1 dxy Ryd( 3d) 0.01967 0.62580 16 P 1 dxz Ryd( 3d) 0.01958 0.67142 17 P 1 dyz Ryd( 3d) 0.02955 0.66718 18 P 1 dx2y2 Ryd( 3d) 0.03425 0.90267 19 P 1 dz2 Ryd( 3d) 0.02044 0.88655 20 Cl 2 s Cor( 1s) 2.00000 -101.51218 21 Cl 2 s Cor( 2s) 1.99999 -9.58015 22 Cl 2 s Val( 3s) 1.90490 -0.79917 23 Cl 2 s Ryd( 4s) 0.00132 0.68768 24 Cl 2 s Ryd( 5s) 0.00002 4.20233 25 Cl 2 px Cor( 2p) 2.00000 -7.25930 26 Cl 2 px Val( 3p) 1.96884 -0.35936 27 Cl 2 px Ryd( 4p) 0.00062 0.48982 28 Cl 2 py Cor( 2p) 1.99999 -7.26778 29 Cl 2 py Val( 3p) 1.53842 -0.36192 30 Cl 2 py Ryd( 4p) 0.00110 0.50858 31 Cl 2 pz Cor( 2p) 1.99999 -7.26289 32 Cl 2 pz Val( 3p) 1.80628 -0.36192 33 Cl 2 pz Ryd( 4p) 0.00046 0.49527 34 Cl 2 dxy Ryd( 3d) 0.00149 0.84927 35 Cl 2 dxz Ryd( 3d) 0.00048 0.83277 36 Cl 2 dyz Ryd( 3d) 0.00409 0.91724 37 Cl 2 dx2y2 Ryd( 3d) 0.00374 0.90792 38 Cl 2 dz2 Ryd( 3d) 0.00131 0.84862 39 F 3 s Cor( 1s) 2.00000 -24.72800 40 F 3 s Val( 2s) 1.90966 -1.11378 41 F 3 s Ryd( 3s) 0.00137 1.75762 42 F 3 s Ryd( 4s) 0.00013 3.89010 43 F 3 px Val( 2p) 1.74618 -0.47464 44 F 3 px Ryd( 3p) 0.00025 1.82518 45 F 3 py Val( 2p) 1.95388 -0.44081 46 F 3 py Ryd( 3p) 0.00026 1.28964 47 F 3 pz Val( 2p) 1.94510 -0.43947 48 F 3 pz Ryd( 3p) 0.00033 1.28666 49 F 3 dxy Ryd( 3d) 0.00236 1.89492 50 F 3 dxz Ryd( 3d) 0.00231 1.90193 51 F 3 dyz Ryd( 3d) 0.00007 1.81551 52 F 3 dx2y2 Ryd( 3d) 0.00312 2.19301 53 F 3 dz2 Ryd( 3d) 0.00113 1.94186 54 F 4 s Cor( 1s) 2.00000 -24.72800 55 F 4 s Val( 2s) 1.90966 -1.11378 56 F 4 s Ryd( 3s) 0.00137 1.75762 57 F 4 s Ryd( 4s) 0.00013 3.89010 58 F 4 px Val( 2p) 1.74618 -0.47464 59 F 4 px Ryd( 3p) 0.00025 1.82518 60 F 4 py Val( 2p) 1.95388 -0.44081 61 F 4 py Ryd( 3p) 0.00026 1.28964 62 F 4 pz Val( 2p) 1.94510 -0.43947 63 F 4 pz Ryd( 3p) 0.00033 1.28666 64 F 4 dxy Ryd( 3d) 0.00236 1.89492 65 F 4 dxz Ryd( 3d) 0.00231 1.90193 66 F 4 dyz Ryd( 3d) 0.00007 1.81551 67 F 4 dx2y2 Ryd( 3d) 0.00312 2.19301 68 F 4 dz2 Ryd( 3d) 0.00113 1.94186 69 F 5 s Cor( 1s) 2.00000 -24.76338 70 F 5 s Val( 2s) 1.89945 -1.14222 71 F 5 s Ryd( 3s) 0.00109 1.86146 72 F 5 s Ryd( 4s) 0.00008 3.96196 73 F 5 px Val( 2p) 1.96146 -0.46605 74 F 5 px Ryd( 3p) 0.00047 1.32541 75 F 5 py Val( 2p) 1.91086 -0.46766 76 F 5 py Ryd( 3p) 0.00013 1.34413 77 F 5 pz Val( 2p) 1.75016 -0.50933 78 F 5 pz Ryd( 3p) 0.00023 1.72174 79 F 5 dxy Ryd( 3d) 0.00005 1.77389 80 F 5 dxz Ryd( 3d) 0.00249 1.89526 81 F 5 dyz Ryd( 3d) 0.00271 1.87551 82 F 5 dx2y2 Ryd( 3d) 0.00005 1.80578 83 F 5 dz2 Ryd( 3d) 0.00480 2.31001 84 Cl 6 s Cor( 1s) 2.00000 -101.51218 85 Cl 6 s Cor( 2s) 1.99999 -9.58015 86 Cl 6 s Val( 3s) 1.90490 -0.79917 87 Cl 6 s Ryd( 4s) 0.00132 0.68768 88 Cl 6 s Ryd( 5s) 0.00002 4.20233 89 Cl 6 px Cor( 2p) 2.00000 -7.25930 90 Cl 6 px Val( 3p) 1.96884 -0.35936 91 Cl 6 px Ryd( 4p) 0.00062 0.48982 92 Cl 6 py Cor( 2p) 1.99999 -7.26778 93 Cl 6 py Val( 3p) 1.53842 -0.36192 94 Cl 6 py Ryd( 4p) 0.00110 0.50858 95 Cl 6 pz Cor( 2p) 1.99999 -7.26289 96 Cl 6 pz Val( 3p) 1.80628 -0.36192 97 Cl 6 pz Ryd( 4p) 0.00046 0.49527 98 Cl 6 dxy Ryd( 3d) 0.00149 0.84927 99 Cl 6 dxz Ryd( 3d) 0.00048 0.83277 100 Cl 6 dyz Ryd( 3d) 0.00409 0.91724 101 Cl 6 dx2y2 Ryd( 3d) 0.00374 0.90792 102 Cl 6 dz2 Ryd( 3d) 0.00131 0.84862 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 2.13243 9.99996 2.69645 0.17117 12.86757 Cl 2 -0.23304 9.99998 7.21844 0.01462 17.23304 F 3 -0.56616 2.00000 7.55482 0.01134 9.56616 F 4 -0.56616 2.00000 7.55482 0.01134 9.56616 F 5 -0.53403 2.00000 7.52193 0.01210 9.53403 Cl 6 -0.23304 9.99998 7.21844 0.01462 17.23304 ==================================================================== * Total * 0.00000 35.99990 39.76491 0.23518 76.00000 Natural Population --------------------------------------------------------- Core 35.99990 ( 99.9997% of 36) Valence 39.76491 ( 99.4123% of 40) Natural Minimal Basis 75.76482 ( 99.6905% of 76) Natural Rydberg Basis 0.23518 ( 0.3095% of 76) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 0.97)3p( 1.72)3d( 0.12)4p( 0.05) Cl 2 [core]3s( 1.90)3p( 5.31)3d( 0.01) F 3 [core]2s( 1.91)2p( 5.65)3d( 0.01) F 4 [core]2s( 1.91)2p( 5.65)3d( 0.01) F 5 [core]2s( 1.90)2p( 5.62)3d( 0.01) Cl 6 [core]3s( 1.90)3p( 5.31)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 75.03774 0.96226 18 5 0 15 0 5 2 2 1.75 75.03774 0.96226 18 5 0 15 0 5 3 2 1.67 74.70838 1.29162 18 3 0 17 0 4 4 2 1.66 74.39269 1.60731 18 2 0 18 0 4 5 2 1.44 74.39269 1.60731 18 2 0 18 0 4 6 2 1.90 75.03774 0.96226 18 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99990 (100.000% of 36) Valence Lewis 39.03784 ( 97.595% of 40) ================== ============================= Total Lewis 75.03774 ( 98.734% of 76) ----------------------------------------------------- Valence non-Lewis 0.79487 ( 1.046% of 76) Rydberg non-Lewis 0.16739 ( 0.220% of 76) ================== ============================= Total non-Lewis 0.96226 ( 1.266% of 76) ------------------------------------------------------- (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) F 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 12. (2.00000) CR ( 1) F 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 13. (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 14. (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 15. (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 16. (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 17. (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 18. (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 19. (1.99032) LP ( 1)Cl 2 s( 86.61%)p 0.15( 13.38%)d 0.00( 0.00%) 0.0000 0.0000 0.9307 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.3112 -0.0057 0.0000 -0.1922 0.0028 0.0000 0.0000 0.0057 0.0038 0.0012 20. (1.96992) 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 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0107 0.0000 0.0000 0.0000 21. (1.91467) LP ( 3)Cl 2 s( 0.04%)p99.99( 99.86%)d 2.15( 0.10%) 0.0000 0.0000 0.0212 0.0011 -0.0002 0.0000 0.0000 0.0000 0.0000 0.4785 0.0045 0.0000 0.8772 0.0093 0.0000 0.0000 -0.0172 0.0127 0.0226 22. (1.98380) LP ( 1) F 3 s( 75.80%)p 0.32( 24.19%)d 0.00( 0.01%) 0.0000 0.8706 -0.0033 -0.0011 -0.4893 0.0050 0.0000 0.0000 -0.0493 0.0001 0.0000 -0.0014 0.0000 -0.0095 0.0056 23. (1.95620) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0033 0.0000 0.0000 0.0343 0.0000 -0.0002 0.0000 0.0000 24. (1.94728) LP ( 3) F 3 s( 0.22%)p99.99( 99.67%)d 0.53( 0.12%) 0.0000 0.0467 -0.0003 -0.0001 -0.0176 -0.0002 0.0000 0.0000 0.9982 0.0012 0.0000 0.0339 0.0000 -0.0004 -0.0018 25. (1.98380) LP ( 1) F 4 s( 75.80%)p 0.32( 24.19%)d 0.00( 0.01%) 0.0000 0.8706 -0.0033 -0.0011 0.4893 -0.0050 0.0000 0.0000 -0.0493 0.0001 0.0000 0.0014 0.0000 -0.0095 0.0056 26. (1.95620) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0033 0.0000 0.0000 -0.0343 0.0000 -0.0002 0.0000 0.0000 27. (1.94728) LP ( 3) F 4 s( 0.22%)p99.99( 99.67%)d 0.53( 0.12%) 0.0000 0.0467 -0.0003 -0.0001 0.0176 0.0002 0.0000 0.0000 0.9982 0.0012 0.0000 -0.0339 0.0000 -0.0004 -0.0018 28. (1.98722) LP ( 1) F 5 s( 72.71%)p 0.38( 27.27%)d 0.00( 0.02%) 0.0000 0.8527 -0.0015 -0.0017 0.0000 0.0000 0.0000 0.0000 0.5222 -0.0054 0.0000 0.0000 0.0000 -0.0004 -0.0129 29. (1.96383) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 30. (1.91358) 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 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0375 0.0000 0.0000 31. (1.99032) LP ( 1)Cl 6 s( 86.61%)p 0.15( 13.38%)d 0.00( 0.00%) 0.0000 0.0000 0.9307 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 -0.3112 0.0057 0.0000 -0.1922 0.0028 0.0000 0.0000 -0.0057 0.0038 0.0012 32. (1.96992) 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 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.0107 0.0000 0.0000 0.0000 33. (1.91467) LP ( 3)Cl 6 s( 0.04%)p99.99( 99.86%)d 2.15( 0.10%) 0.0000 0.0000 0.0212 0.0011 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4785 -0.0045 0.0000 0.8772 0.0093 0.0000 0.0000 0.0172 0.0127 0.0226 34. (1.92896) BD ( 1) P 1-Cl 2 ( 32.47%) 0.5698* P 1 s( 22.54%)p 2.87( 64.78%)d 0.56( 12.68%) 0.0000 0.0000 0.4743 0.0205 0.0034 0.0000 0.0000 0.0000 0.0000 0.6962 0.0595 0.0000 -0.3982 -0.0328 0.0000 0.0000 -0.1087 -0.3202 0.1115 ( 67.53%) 0.8218*Cl 2 s( 13.31%)p 6.48( 86.18%)d 0.04( 0.51%) 0.0000 0.0000 0.3647 -0.0080 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.8183 0.0232 0.0000 0.4375 -0.0124 0.0000 0.0000 -0.0507 -0.0499 -0.0092 35. (1.92086) BD ( 1) P 1- F 3 ( 13.81%) 0.3717* P 1 s( 18.28%)p 2.74( 50.15%)d 1.73( 31.57%) 0.0000 0.0000 0.4267 -0.0259 -0.0071 0.0000 -0.7063 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0354 0.0158 0.0000 0.0055 0.0000 0.4873 -0.2796 ( 86.19%) 0.9284* F 3 s( 23.96%)p 3.16( 75.80%)d 0.01( 0.24%) 0.0000 0.4895 0.0014 0.0026 0.8706 -0.0049 0.0000 0.0000 -0.0075 -0.0014 0.0000 -0.0017 0.0000 0.0418 -0.0247 36. (1.92086) BD ( 1) P 1- F 4 ( 13.81%) 0.3717* P 1 s( 18.28%)p 2.74( 50.15%)d 1.73( 31.57%) 0.0000 0.0000 0.4267 -0.0259 -0.0071 0.0000 0.7063 0.0324 0.0000 0.0000 0.0000 0.0000 0.0354 0.0158 0.0000 -0.0055 0.0000 0.4873 -0.2796 ( 86.19%) 0.9284* F 4 s( 23.96%)p 3.16( 75.80%)d 0.01( 0.24%) 0.0000 0.4895 0.0014 0.0026 -0.8706 0.0049 0.0000 0.0000 -0.0075 -0.0014 0.0000 0.0017 0.0000 0.0418 -0.0247 37. (1.94917) BD ( 1) P 1- F 5 ( 15.90%) 0.3988* P 1 s( 18.59%)p 3.54( 65.76%)d 0.84( 15.66%) 0.0000 0.0000 0.4310 0.0098 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8100 0.0383 0.0000 0.0000 0.0000 -0.2721 0.2873 ( 84.10%) 0.9171* F 5 s( 27.26%)p 2.66( 72.47%)d 0.01( 0.27%) 0.0000 0.5221 -0.0009 0.0032 0.0000 0.0000 0.0000 0.0000 -0.8513 0.0028 0.0000 0.0000 0.0000 -0.0022 0.0518 38. (1.92896) BD ( 1) P 1-Cl 6 ( 32.47%) 0.5698* P 1 s( 22.54%)p 2.87( 64.78%)d 0.56( 12.68%) 0.0000 0.0000 0.4743 0.0205 0.0034 0.0000 0.0000 0.0000 0.0000 -0.6962 -0.0595 0.0000 -0.3982 -0.0328 0.0000 0.0000 0.1087 -0.3202 0.1115 ( 67.53%) 0.8218*Cl 6 s( 13.31%)p 6.48( 86.18%)d 0.04( 0.51%) 0.0000 0.0000 0.3647 -0.0080 -0.0029 0.0000 0.0000 0.0000 0.0000 0.8183 -0.0232 0.0000 0.4375 -0.0124 0.0000 0.0000 0.0507 -0.0499 -0.0092 ---------------- non-Lewis ---------------------------------------------------- 39. (0.15833) BD*( 1) P 1-Cl 2 ( 67.53%) 0.8218* P 1 s( 22.54%)p 2.87( 64.78%)d 0.56( 12.68%) 0.0000 0.0000 0.4743 0.0205 0.0034 0.0000 0.0000 0.0000 0.0000 0.6962 0.0595 0.0000 -0.3982 -0.0328 0.0000 0.0000 -0.1087 -0.3202 0.1115 ( 32.47%) -0.5698*Cl 2 s( 13.31%)p 6.48( 86.18%)d 0.04( 0.51%) 0.0000 0.0000 0.3647 -0.0080 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.8183 0.0232 0.0000 0.4375 -0.0124 0.0000 0.0000 -0.0507 -0.0499 -0.0092 40. (0.15111) BD*( 1) P 1- F 3 ( 86.19%) 0.9284* P 1 s( 18.28%)p 2.74( 50.15%)d 1.73( 31.57%) 0.0000 0.0000 0.4267 -0.0259 -0.0071 0.0000 -0.7063 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0354 0.0158 0.0000 0.0055 0.0000 0.4873 -0.2796 ( 13.81%) -0.3717* F 3 s( 23.96%)p 3.16( 75.80%)d 0.01( 0.24%) 0.0000 0.4895 0.0014 0.0026 0.8706 -0.0049 0.0000 0.0000 -0.0075 -0.0014 0.0000 -0.0017 0.0000 0.0418 -0.0247 41. (0.15111) BD*( 1) P 1- F 4 ( 86.19%) 0.9284* P 1 s( 18.28%)p 2.74( 50.15%)d 1.73( 31.57%) 0.0000 0.0000 0.4267 -0.0259 -0.0071 0.0000 0.7063 0.0324 0.0000 0.0000 0.0000 0.0000 0.0354 0.0158 0.0000 -0.0055 0.0000 0.4873 -0.2796 ( 13.81%) -0.3717* F 4 s( 23.96%)p 3.16( 75.80%)d 0.01( 0.24%) 0.0000 0.4895 0.0014 0.0026 -0.8706 0.0049 0.0000 0.0000 -0.0075 -0.0014 0.0000 0.0017 0.0000 0.0418 -0.0247 42. (0.17599) BD*( 1) P 1- F 5 ( 84.10%) 0.9171* P 1 s( 18.59%)p 3.54( 65.76%)d 0.84( 15.66%) 0.0000 0.0000 0.4310 0.0098 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8100 0.0383 0.0000 0.0000 0.0000 -0.2721 0.2873 ( 15.90%) -0.3988* F 5 s( 27.26%)p 2.66( 72.47%)d 0.01( 0.27%) 0.0000 0.5221 -0.0009 0.0032 0.0000 0.0000 0.0000 0.0000 -0.8513 0.0028 0.0000 0.0000 0.0000 -0.0022 0.0518 43. (0.15833) BD*( 1) P 1-Cl 6 ( 67.53%) 0.8218* P 1 s( 22.54%)p 2.87( 64.78%)d 0.56( 12.68%) 0.0000 0.0000 0.4743 0.0205 0.0034 0.0000 0.0000 0.0000 0.0000 -0.6962 -0.0595 0.0000 -0.3982 -0.0328 0.0000 0.0000 0.1087 -0.3202 0.1115 ( 32.47%) -0.5698*Cl 6 s( 13.31%)p 6.48( 86.18%)d 0.04( 0.51%) 0.0000 0.0000 0.3647 -0.0080 -0.0029 0.0000 0.0000 0.0000 0.0000 0.8183 -0.0232 0.0000 0.4375 -0.0124 0.0000 0.0000 0.0507 -0.0499 -0.0092 44. (0.04514) RY ( 1) P 1 s( 0.00%)p 1.00( 39.34%)d 1.54( 60.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1732 -0.6028 0.0000 0.0000 0.0000 0.0000 0.0000 0.7789 0.0000 0.0000 45. (0.04072) RY ( 2) P 1 s( 0.07%)p99.99( 35.05%)d99.99( 64.88%) 0.0000 0.0000 0.0092 0.0020 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1514 0.5723 0.0000 0.0000 0.0000 0.3894 0.7051 46. (0.01984) RY ( 3) P 1 s( 0.00%)p 1.00( 5.26%)d18.00( 94.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 -0.2287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9733 0.0000 0.0000 0.0000 47. (0.01967) 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 48. (0.01485) RY ( 5) P 1 s( 0.00%)p 1.00( 94.74%)d 0.06( 5.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0428 0.9724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2293 0.0000 0.0000 0.0000 49. (0.00629) RY ( 6) P 1 s( 13.96%)p 4.12( 57.56%)d 2.04( 28.48%) 0.0000 0.0000 0.0041 0.3727 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.7582 0.0000 0.0000 0.0000 0.2974 0.4431 50. (0.00383) RY ( 7) P 1 s( 0.00%)p 1.00( 63.03%)d 0.59( 36.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.7934 0.0000 0.0000 0.0000 0.0000 0.0000 0.6081 0.0000 0.0000 51. (0.00174) RY ( 8) P 1 s( 86.03%)p 0.11( 9.34%)d 0.05( 4.63%) 0.0000 0.0000 -0.0034 0.9256 -0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.3048 0.0000 0.0000 0.0000 -0.0757 -0.2013 52. (0.00001) RY ( 9) P 1 s( 99.71%)p 0.00( 0.06%)d 0.00( 0.23%) 53. (0.00190) RY ( 1)Cl 2 s( 69.35%)p 0.40( 27.78%)d 0.04( 2.87%) 0.0000 0.0000 0.0070 0.8327 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.4963 0.0000 0.0136 0.1747 0.0000 0.0000 0.0760 0.1483 0.0308 54. (0.00113) RY ( 2)Cl 2 s( 0.00%)p 1.00( 23.72%)d 3.22( 76.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 -0.4865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7598 -0.4307 0.0000 0.0000 0.0000 55. (0.00035) RY ( 3)Cl 2 s( 0.00%)p 1.00( 76.25%)d 0.31( 23.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.8732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4388 -0.2120 0.0000 0.0000 0.0000 56. (0.00034) RY ( 4)Cl 2 s( 1.20%)p 2.78( 3.33%)d79.75( 95.47%) 0.0000 0.0000 -0.0002 0.1092 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0153 0.1363 0.0000 0.0242 0.1179 0.0000 0.0000 0.5071 -0.4034 -0.7313 57. (0.00017) RY ( 5)Cl 2 s( 10.27%)p 1.84( 18.89%)d 6.90( 70.84%) 0.0000 0.0000 -0.0097 0.3155 -0.0555 0.0000 0.0000 0.0000 0.0000 0.0367 0.3190 0.0000 -0.0215 -0.2920 0.0000 0.0000 -0.6892 0.0997 -0.4728 58. (0.00009) RY ( 6)Cl 2 s( 5.45%)p 0.99( 5.42%)d16.35( 89.13%) 59. (0.00004) RY ( 7)Cl 2 s( 1.27%)p70.79( 90.15%)d 6.73( 8.58%) 60. (0.00003) RY ( 8)Cl 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 61. (0.00001) RY ( 9)Cl 2 s( 28.87%)p 1.65( 47.52%)d 0.82( 23.61%) 62. (0.00000) RY (10)Cl 2 s( 83.63%)p 0.09( 7.49%)d 0.11( 8.88%) 63. (0.00152) RY ( 1) F 3 s( 86.59%)p 0.15( 12.81%)d 0.01( 0.60%) 0.0000 0.0023 0.9296 -0.0415 0.0026 0.3378 0.0000 0.0000 -0.0008 -0.1183 0.0000 0.0376 0.0000 -0.0381 0.0560 64. (0.00039) RY ( 2) F 3 s( 8.37%)p 8.77( 73.38%)d 2.18( 18.25%) 0.0000 0.0031 0.1159 0.2650 0.0070 -0.0695 0.0000 0.0000 -0.0094 0.8537 0.0000 0.2660 0.0000 0.0259 0.3334 65. (0.00026) RY ( 3) F 3 s( 0.00%)p 1.00( 92.00%)d 0.09( 8.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9591 0.0000 0.0000 0.0768 0.0000 -0.2722 0.0000 0.0000 66. (0.00014) RY ( 4) F 3 s( 62.33%)p 0.25( 15.28%)d 0.36( 22.39%) 0.0000 0.0066 0.0768 0.7858 0.0165 -0.2727 0.0000 0.0000 0.0033 -0.2795 0.0000 -0.0860 0.0000 -0.4519 0.1110 67. (0.00008) RY ( 5) F 3 s( 0.00%)p 1.00( 6.35%)d14.75( 93.65%) 68. (0.00004) RY ( 6) F 3 s( 1.94%)p 7.75( 15.02%)d42.87( 83.04%) 69. (0.00003) RY ( 7) F 3 s( 0.00%)p 1.00( 1.77%)d55.52( 98.23%) 70. (0.00002) RY ( 8) F 3 s( 4.03%)p 6.95( 28.04%)d16.84( 67.92%) 71. (0.00001) RY ( 9) F 3 s( 10.90%)p 0.56( 6.06%)d 7.62( 83.05%) 72. (0.00000) RY (10) F 3 s( 25.86%)p 1.92( 49.76%)d 0.94( 24.38%) 73. (0.00152) RY ( 1) F 4 s( 86.59%)p 0.15( 12.81%)d 0.01( 0.60%) 0.0000 0.0023 0.9296 -0.0415 -0.0026 -0.3378 0.0000 0.0000 -0.0008 -0.1183 0.0000 -0.0376 0.0000 -0.0381 0.0560 74. (0.00039) RY ( 2) F 4 s( 8.37%)p 8.77( 73.38%)d 2.18( 18.25%) 0.0000 0.0031 0.1159 0.2650 -0.0070 0.0695 0.0000 0.0000 -0.0094 0.8537 0.0000 -0.2660 0.0000 0.0259 0.3334 75. (0.00026) RY ( 3) F 4 s( 0.00%)p 1.00( 92.00%)d 0.09( 8.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9591 0.0000 0.0000 -0.0768 0.0000 -0.2722 0.0000 0.0000 76. (0.00014) RY ( 4) F 4 s( 62.33%)p 0.25( 15.28%)d 0.36( 22.39%) 0.0000 0.0066 0.0768 0.7858 -0.0165 0.2727 0.0000 0.0000 0.0033 -0.2795 0.0000 0.0860 0.0000 -0.4519 0.1110 77. (0.00008) RY ( 5) F 4 s( 0.00%)p 1.00( 6.35%)d14.75( 93.65%) 78. (0.00004) RY ( 6) F 4 s( 1.94%)p 7.75( 15.02%)d42.87( 83.04%) 79. (0.00003) RY ( 7) F 4 s( 0.00%)p 1.00( 1.77%)d55.52( 98.23%) 80. (0.00002) RY ( 8) F 4 s( 4.03%)p 6.95( 28.04%)d16.84( 67.92%) 81. (0.00001) RY ( 9) F 4 s( 10.90%)p 0.56( 6.06%)d 7.62( 83.05%) 82. (0.00000) RY (10) F 4 s( 25.86%)p 1.92( 49.76%)d 0.94( 24.38%) 83. (0.00126) RY ( 1) F 5 s( 87.25%)p 0.14( 12.17%)d 0.01( 0.58%) 0.0000 0.0015 0.9339 -0.0175 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.3488 0.0000 0.0000 0.0000 0.0479 -0.0592 84. (0.00055) RY ( 2) F 5 s( 0.00%)p 1.00( 84.79%)d 0.18( 15.21%) 0.0000 0.0000 0.0000 0.0000 -0.0137 0.9207 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3900 0.0000 0.0000 0.0000 85. (0.00012) RY ( 3) F 5 s( 39.22%)p 0.11( 4.42%)d 1.44( 56.37%) 0.0000 0.0093 0.0293 0.6255 0.0000 0.0000 0.0000 0.0000 -0.0227 0.2089 0.0000 0.0000 0.0000 0.5660 -0.4932 86. (0.00010) RY ( 4) F 5 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.9991 0.0000 0.0000 0.0000 0.0000 -0.0425 0.0000 0.0000 87. (0.00005) RY ( 5) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 88. (0.00004) RY ( 6) F 5 s( 0.00%)p 1.00( 15.33%)d 5.52( 84.67%) 89. (0.00002) RY ( 7) F 5 s( 22.58%)p 3.14( 70.98%)d 0.29( 6.44%) 90. (0.00002) RY ( 8) F 5 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 91. (0.00001) RY ( 9) F 5 s( 50.23%)p 0.13( 6.32%)d 0.86( 43.44%) 92. (0.00000) RY (10) F 5 s( 0.74%)p 8.55( 6.37%)d99.99( 92.89%) 93. (0.00190) RY ( 1)Cl 6 s( 69.35%)p 0.40( 27.78%)d 0.04( 2.87%) 0.0000 0.0000 0.0070 0.8327 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0285 0.4963 0.0000 0.0136 0.1747 0.0000 0.0000 -0.0760 0.1483 0.0308 94. (0.00113) RY ( 2)Cl 6 s( 0.00%)p 1.00( 23.72%)d 3.22( 76.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.4865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7598 0.4307 0.0000 0.0000 0.0000 95. (0.00035) RY ( 3)Cl 6 s( 0.00%)p 1.00( 76.25%)d 0.31( 23.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.8732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4388 -0.2120 0.0000 0.0000 0.0000 96. (0.00034) RY ( 4)Cl 6 s( 1.20%)p 2.78( 3.33%)d79.75( 95.47%) 0.0000 0.0000 -0.0002 0.1092 -0.0071 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.1363 0.0000 0.0242 0.1179 0.0000 0.0000 -0.5071 -0.4034 -0.7313 97. (0.00017) RY ( 5)Cl 6 s( 10.27%)p 1.84( 18.89%)d 6.90( 70.84%) 0.0000 0.0000 -0.0097 0.3155 -0.0555 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.3190 0.0000 -0.0215 -0.2920 0.0000 0.0000 0.6892 0.0997 -0.4728 98. (0.00009) RY ( 6)Cl 6 s( 5.45%)p 0.99( 5.42%)d16.35( 89.13%) 99. (0.00004) RY ( 7)Cl 6 s( 1.27%)p70.79( 90.15%)d 6.73( 8.58%) 100. (0.00003) RY ( 8)Cl 6 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 101. (0.00001) RY ( 9)Cl 6 s( 28.87%)p 1.65( 47.52%)d 0.82( 23.61%) 102. (0.00000) RY (10)Cl 6 s( 83.63%)p 0.09( 7.49%)d 0.11( 8.88%) 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 =============================================================================== 20. LP ( 2)Cl 2 -- -- 88.6 357.3 -- -- -- -- 21. LP ( 3)Cl 2 -- -- 24.1 90.0 -- -- -- -- 23. LP ( 2) F 3 -- -- 90.0 89.7 -- -- -- -- 24. LP ( 3) F 3 -- -- 0.6 180.0 -- -- -- -- 26. LP ( 2) F 4 -- -- 90.0 90.3 -- -- -- -- 27. LP ( 3) F 4 -- -- 0.6 0.0 -- -- -- -- 28. LP ( 1) F 5 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 2) F 5 -- -- 90.3 180.0 -- -- -- -- 30. LP ( 3) F 5 -- -- 90.3 270.0 -- -- -- -- 32. LP ( 2)Cl 6 -- -- 88.6 2.7 -- -- -- -- 33. LP ( 3)Cl 6 -- -- 24.1 270.0 -- -- -- -- 34. BD ( 1) P 1-Cl 2 118.9 90.0 120.6 90.0 1.7 -- -- -- 35. BD ( 1) P 1- F 3 89.4 180.0 90.7 180.0 1.3 -- -- -- 36. BD ( 1) P 1- F 4 89.4 0.0 90.7 0.0 1.3 -- -- -- 38. BD ( 1) P 1-Cl 6 118.9 270.0 120.6 270.0 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 19. LP ( 1)Cl 2 42. BD*( 1) P 1- F 5 0.75 0.96 0.024 19. LP ( 1)Cl 2 43. BD*( 1) P 1-Cl 6 0.97 0.82 0.025 19. LP ( 1)Cl 2 44. RY ( 1) P 1 0.63 1.17 0.024 19. LP ( 1)Cl 2 50. RY ( 7) P 1 0.87 1.25 0.029 20. LP ( 2)Cl 2 40. BD*( 1) P 1- F 3 3.59 0.75 0.046 20. LP ( 2)Cl 2 41. BD*( 1) P 1- F 4 3.59 0.75 0.046 20. LP ( 2)Cl 2 47. RY ( 4) P 1 1.58 0.99 0.035 21. LP ( 3)Cl 2 42. BD*( 1) P 1- F 5 6.74 0.57 0.055 21. LP ( 3)Cl 2 43. BD*( 1) P 1-Cl 6 5.68 0.43 0.044 21. LP ( 3)Cl 2 44. RY ( 1) P 1 1.27 0.78 0.028 21. LP ( 3)Cl 2 45. RY ( 2) P 1 2.12 0.92 0.039 22. LP ( 1) F 3 41. BD*( 1) P 1- F 4 6.88 1.32 0.085 22. LP ( 1) F 3 42. BD*( 1) P 1- F 5 0.62 1.14 0.024 22. LP ( 1) F 3 48. RY ( 5) P 1 3.89 1.29 0.063 23. LP ( 2) F 3 39. BD*( 1) P 1-Cl 2 4.43 0.51 0.042 23. LP ( 2) F 3 43. BD*( 1) P 1-Cl 6 4.43 0.51 0.042 23. LP ( 2) F 3 44. RY ( 1) P 1 0.80 0.86 0.023 23. LP ( 2) F 3 47. RY ( 4) P 1 4.93 1.07 0.065 24. LP ( 3) F 3 39. BD*( 1) P 1-Cl 2 1.38 0.51 0.024 24. LP ( 3) F 3 42. BD*( 1) P 1- F 5 8.30 0.65 0.066 24. LP ( 3) F 3 43. BD*( 1) P 1-Cl 6 1.38 0.51 0.024 24. LP ( 3) F 3 46. RY ( 3) P 1 4.33 1.10 0.062 25. LP ( 1) F 4 40. BD*( 1) P 1- F 3 6.88 1.32 0.085 25. LP ( 1) F 4 42. BD*( 1) P 1- F 5 0.62 1.14 0.024 25. LP ( 1) F 4 48. RY ( 5) P 1 3.89 1.29 0.063 26. LP ( 2) F 4 39. BD*( 1) P 1-Cl 2 4.43 0.51 0.042 26. LP ( 2) F 4 43. BD*( 1) P 1-Cl 6 4.43 0.51 0.042 26. LP ( 2) F 4 44. RY ( 1) P 1 0.80 0.86 0.023 26. LP ( 2) F 4 47. RY ( 4) P 1 4.93 1.07 0.065 27. LP ( 3) F 4 39. BD*( 1) P 1-Cl 2 1.38 0.51 0.024 27. LP ( 3) F 4 42. BD*( 1) P 1- F 5 8.30 0.65 0.066 27. LP ( 3) F 4 43. BD*( 1) P 1-Cl 6 1.38 0.51 0.024 27. LP ( 3) F 4 46. RY ( 3) P 1 4.33 1.10 0.062 28. LP ( 1) F 5 39. BD*( 1) P 1-Cl 2 0.98 1.00 0.028 28. LP ( 1) F 5 40. BD*( 1) P 1- F 3 0.83 1.32 0.030 28. LP ( 1) F 5 41. BD*( 1) P 1- F 4 0.83 1.32 0.030 28. LP ( 1) F 5 43. BD*( 1) P 1-Cl 6 0.98 1.00 0.028 28. LP ( 1) F 5 45. RY ( 2) P 1 1.61 1.49 0.044 28. LP ( 1) F 5 49. RY ( 6) P 1 3.10 1.37 0.058 29. LP ( 2) F 5 40. BD*( 1) P 1- F 3 5.04 0.86 0.059 29. LP ( 2) F 5 41. BD*( 1) P 1- F 4 5.04 0.86 0.059 29. LP ( 2) F 5 46. RY ( 3) P 1 4.61 1.12 0.064 30. LP ( 3) F 5 39. BD*( 1) P 1-Cl 2 7.84 0.54 0.058 30. LP ( 3) F 5 43. BD*( 1) P 1-Cl 6 7.84 0.54 0.058 30. LP ( 3) F 5 44. RY ( 1) P 1 9.18 0.89 0.081 30. LP ( 3) F 5 50. RY ( 7) P 1 0.63 0.97 0.022 31. LP ( 1)Cl 6 39. BD*( 1) P 1-Cl 2 0.97 0.82 0.025 31. LP ( 1)Cl 6 42. BD*( 1) P 1- F 5 0.75 0.96 0.024 31. LP ( 1)Cl 6 44. RY ( 1) P 1 0.63 1.17 0.024 31. LP ( 1)Cl 6 50. RY ( 7) P 1 0.87 1.25 0.029 32. LP ( 2)Cl 6 40. BD*( 1) P 1- F 3 3.59 0.75 0.046 32. LP ( 2)Cl 6 41. BD*( 1) P 1- F 4 3.59 0.75 0.046 32. LP ( 2)Cl 6 47. RY ( 4) P 1 1.58 0.99 0.035 33. LP ( 3)Cl 6 39. BD*( 1) P 1-Cl 2 5.68 0.43 0.044 33. LP ( 3)Cl 6 42. BD*( 1) P 1- F 5 6.74 0.57 0.055 33. LP ( 3)Cl 6 44. RY ( 1) P 1 1.27 0.78 0.028 33. LP ( 3)Cl 6 45. RY ( 2) P 1 2.12 0.92 0.039 34. BD ( 1) P 1-Cl 2 40. BD*( 1) P 1- F 3 34.90 1.00 0.166 34. BD ( 1) P 1-Cl 2 41. BD*( 1) P 1- F 4 34.90 1.00 0.166 34. BD ( 1) P 1-Cl 2 42. BD*( 1) P 1- F 5 1.97 0.82 0.036 34. BD ( 1) P 1-Cl 2 43. BD*( 1) P 1-Cl 6 1.33 0.68 0.027 34. BD ( 1) P 1-Cl 2 63. RY ( 1) F 3 1.38 2.60 0.053 34. BD ( 1) P 1-Cl 2 73. RY ( 1) F 4 1.38 2.60 0.053 35. BD ( 1) P 1- F 3 39. BD*( 1) P 1-Cl 2 19.42 0.86 0.116 35. BD ( 1) P 1- F 3 40. BD*( 1) P 1- F 3 1.65 1.18 0.039 35. BD ( 1) P 1- F 3 41. BD*( 1) P 1- F 4 23.36 1.18 0.148 35. BD ( 1) P 1- F 3 42. BD*( 1) P 1- F 5 23.94 1.01 0.138 35. BD ( 1) P 1- F 3 43. BD*( 1) P 1-Cl 6 19.42 0.86 0.116 35. BD ( 1) P 1- F 3 63. RY ( 1) F 3 0.76 2.79 0.041 36. BD ( 1) P 1- F 4 39. BD*( 1) P 1-Cl 2 19.42 0.86 0.116 36. BD ( 1) P 1- F 4 40. BD*( 1) P 1- F 3 23.36 1.18 0.148 36. BD ( 1) P 1- F 4 41. BD*( 1) P 1- F 4 1.65 1.18 0.039 36. BD ( 1) P 1- F 4 42. BD*( 1) P 1- F 5 23.94 1.01 0.138 36. BD ( 1) P 1- F 4 43. BD*( 1) P 1-Cl 6 19.42 0.86 0.116 36. BD ( 1) P 1- F 4 73. RY ( 1) F 4 0.76 2.79 0.041 37. BD ( 1) P 1- F 5 39. BD*( 1) P 1-Cl 2 0.79 0.95 0.024 37. BD ( 1) P 1- F 5 40. BD*( 1) P 1- F 3 29.48 1.27 0.173 37. BD ( 1) P 1- F 5 41. BD*( 1) P 1- F 4 29.48 1.27 0.173 37. BD ( 1) P 1- F 5 43. BD*( 1) P 1-Cl 6 0.79 0.95 0.024 38. BD ( 1) P 1-Cl 6 39. BD*( 1) P 1-Cl 2 1.33 0.68 0.027 38. BD ( 1) P 1-Cl 6 40. BD*( 1) P 1- F 3 34.90 1.00 0.166 38. BD ( 1) P 1-Cl 6 41. BD*( 1) P 1- F 4 34.90 1.00 0.166 38. BD ( 1) P 1-Cl 6 42. BD*( 1) P 1- F 5 1.97 0.82 0.036 38. BD ( 1) P 1-Cl 6 63. RY ( 1) F 3 1.38 2.60 0.053 38. BD ( 1) P 1-Cl 6 73. RY ( 1) F 4 1.38 2.60 0.053 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F3PCl2) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -74.30293 2. CR ( 2) P 1 1.99999 -9.86312 3. CR ( 3) P 1 1.99999 -4.96402 4. CR ( 4) P 1 1.99999 -4.96502 5. CR ( 5) P 1 1.99999 -4.96577 6. CR ( 1)Cl 2 2.00000 -101.51218 7. CR ( 2)Cl 2 1.99999 -9.58015 8. CR ( 3)Cl 2 2.00000 -7.25930 9. CR ( 4)Cl 2 1.99999 -7.26778 10. CR ( 5)Cl 2 1.99999 -7.26289 11. CR ( 1) F 3 2.00000 -24.72800 12. CR ( 1) F 4 2.00000 -24.72800 13. CR ( 1) F 5 2.00000 -24.76338 14. CR ( 1)Cl 6 2.00000 -101.51218 15. CR ( 2)Cl 6 1.99999 -9.58015 16. CR ( 3)Cl 6 2.00000 -7.25930 17. CR ( 4)Cl 6 1.99999 -7.26778 18. CR ( 5)Cl 6 1.99999 -7.26289 19. LP ( 1)Cl 2 1.99032 -0.74885 43(v),50(v),42(v),44(v) 20. LP ( 2)Cl 2 1.96992 -0.35958 40(v),41(v),47(v) 21. LP ( 3)Cl 2 1.91467 -0.36263 42(v),43(v),45(v),44(v) 22. LP ( 1) F 3 1.98380 -0.93069 41(v),48(v),42(v) 23. LP ( 2) F 3 1.95620 -0.44247 47(v),39(v),43(v),44(v) 24. LP ( 3) F 3 1.94728 -0.44242 42(v),46(v),39(v),43(v) 25. LP ( 1) F 4 1.98380 -0.93069 40(v),48(v),42(v) 26. LP ( 2) F 4 1.95620 -0.44247 47(v),39(v),43(v),44(v) 27. LP ( 3) F 4 1.94728 -0.44242 42(v),46(v),39(v),43(v) 28. LP ( 1) F 5 1.98722 -0.93520 49(v),45(v),39(v),43(v) 40(v),41(v) 29. LP ( 2) F 5 1.96383 -0.46770 40(v),41(v),46(v) 30. LP ( 3) F 5 1.91358 -0.46944 44(v),39(v),43(v),50(v) 31. LP ( 1)Cl 6 1.99032 -0.74885 39(v),50(v),42(v),44(v) 32. LP ( 2)Cl 6 1.96992 -0.35958 40(v),41(v),47(v) 33. LP ( 3)Cl 6 1.91467 -0.36263 42(v),39(v),45(v),44(v) 34. BD ( 1) P 1-Cl 2 1.92896 -0.60882 40(g),41(g),42(g),63(v) 73(v),43(g) 35. BD ( 1) P 1- F 3 1.92086 -0.79631 42(g),41(g),39(g),43(g) 40(g),63(g) 36. BD ( 1) P 1- F 4 1.92086 -0.79631 42(g),40(g),39(g),43(g) 41(g),73(g) 37. BD ( 1) P 1- F 5 1.94917 -0.87944 40(g),41(g),39(g),43(g) 38. BD ( 1) P 1-Cl 6 1.92896 -0.60882 40(g),41(g),42(g),63(v) 73(v),39(g) ------ non-Lewis ---------------------------------- 39. BD*( 1) P 1-Cl 2 0.15833 0.06770 40. BD*( 1) P 1- F 3 0.15111 0.38745 41. BD*( 1) P 1- F 4 0.15111 0.38745 42. BD*( 1) P 1- F 5 0.17599 0.20892 43. BD*( 1) P 1-Cl 6 0.15833 0.06770 44. RY ( 1) P 1 0.04514 0.41993 45. RY ( 2) P 1 0.04072 0.55354 46. RY ( 3) P 1 0.01984 0.65678 47. RY ( 4) P 1 0.01967 0.62580 48. RY ( 5) P 1 0.01485 0.36104 49. RY ( 6) P 1 0.00629 0.43297 50. RY ( 7) P 1 0.00383 0.50277 51. RY ( 8) P 1 0.00174 0.52577 52. RY ( 9) P 1 0.00001 3.33131 53. RY ( 1)Cl 2 0.00190 0.71376 54. RY ( 2)Cl 2 0.00113 0.83799 55. RY ( 3)Cl 2 0.00035 0.50951 56. RY ( 4)Cl 2 0.00034 0.81225 57. RY ( 5)Cl 2 0.00017 0.74718 58. RY ( 6)Cl 2 0.00009 1.07354 59. RY ( 7)Cl 2 0.00004 0.59210 60. RY ( 8)Cl 2 0.00003 0.82458 61. RY ( 9)Cl 2 0.00001 0.88266 62. RY (10)Cl 2 0.00000 3.73854 63. RY ( 1) F 3 0.00152 1.99163 64. RY ( 2) F 3 0.00039 1.63452 65. RY ( 3) F 3 0.00026 1.35016 66. RY ( 4) F 3 0.00014 2.93161 67. RY ( 5) F 3 0.00008 1.79097 68. RY ( 6) F 3 0.00004 1.91292 69. RY ( 7) F 3 0.00003 1.86060 70. RY ( 8) F 3 0.00002 1.59604 71. RY ( 9) F 3 0.00001 2.15419 72. RY (10) F 3 0.00000 2.58063 73. RY ( 1) F 4 0.00152 1.99163 74. RY ( 2) F 4 0.00039 1.63452 75. RY ( 3) F 4 0.00026 1.35016 76. RY ( 4) F 4 0.00014 2.93161 77. RY ( 5) F 4 0.00008 1.79097 78. RY ( 6) F 4 0.00004 1.91292 79. RY ( 7) F 4 0.00003 1.86060 80. RY ( 8) F 4 0.00002 1.59604 81. RY ( 9) F 4 0.00001 2.15419 82. RY (10) F 4 0.00000 2.58063 83. RY ( 1) F 5 0.00126 2.10384 84. RY ( 2) F 5 0.00055 1.48251 85. RY ( 3) F 5 0.00012 2.58580 86. RY ( 4) F 5 0.00010 1.35338 87. RY ( 5) F 5 0.00005 1.77389 88. RY ( 6) F 5 0.00004 1.73981 89. RY ( 7) F 5 0.00002 1.96169 90. RY ( 8) F 5 0.00002 1.86804 91. RY ( 9) F 5 0.00001 2.83961 92. RY (10) F 5 0.00000 2.17402 93. RY ( 1)Cl 6 0.00190 0.71376 94. RY ( 2)Cl 6 0.00113 0.83799 95. RY ( 3)Cl 6 0.00035 0.50951 96. RY ( 4)Cl 6 0.00034 0.81225 97. RY ( 5)Cl 6 0.00017 0.74718 98. RY ( 6)Cl 6 0.00009 1.07354 99. RY ( 7)Cl 6 0.00004 0.59210 100. RY ( 8)Cl 6 0.00003 0.82458 101. RY ( 9)Cl 6 0.00001 0.88266 102. RY (10)Cl 6 0.00000 3.73854 ------------------------------- Total Lewis 75.03774 ( 98.7339%) Valence non-Lewis 0.79487 ( 1.0459%) Rydberg non-Lewis 0.16739 ( 0.2203%) ------------------------------- Total unit 1 76.00000 (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 : 1343430 words of 99956610 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*=1.43183, f(w)=0.71223 converged after 34 iterations Reference 2: rho*=1.06310, f(w)=0.80612 converged after 40 iterations Reference 3: rho*=1.06310, f(w)=0.80612 converged after 40 iterations Reference 4: rho*=1.15765, f(w)=0.67952 converged after 32 iterations Reference 5: rho*=1.43183, f(w)=0.71223 converged after 34 iterations Reference 6: rho*=0.96226, f(w)=0.82398 converged after 36 iterations Multi-ref( 6): D(W)=0.01760, F(W)=0.03893 converged after 228 iterations 1 reference structure has low weight (<35.0% of 15.9%); discarded Multi-ref( 5): D(W)=0.01760, F(W)=0.03893 converged after 228 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.12867 1.43183 0.08915 0.71223 0.90289 0.90289 2 0.28182 1.06310 0.05648 0.80612 0.91265 0.91265 3 0.28182 1.06310 0.05648 0.80612 0.91265 0.91265 4 0.17902 1.15765 0.06023 0.67952 0.88362 0.88362 5 0.12867 1.43183 0.08915 0.71223 0.90289 0.90289 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 0 1 1 1 2. Cl 1 3 0 0 0 0 3. F 0 0 4 0 0 0 4. F 1 0 0 3 0 0 5. F 1 0 0 0 3 0 6. Cl 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 22.39 2* 22.39 P 1- F 3, ( P 1- F 4), ( F 3), F 4 3*(2) 13.71 P 1- F 3, ( P 1- F 5), ( F 3), F 5 4*(3) 9.62 ( P 1-Cl 2), P 1- F 3, Cl 2, ( F 3) 5*(3) 9.62 P 1- F 3, ( P 1-Cl 6), ( F 3), Cl 6 6 1.03 P 1-Cl 2, ( P 1- F 5), (Cl 2), F 5 7 1.03 ( P 1- F 5), P 1-Cl 6, F 5, (Cl 6) 8 1.03 P 1-Cl 2, P 1- F 3, ( P 1- F 4), ( P 1- F 5), (Cl 2), ( F 3), F 4, F 5 9 1.03 P 1- F 3, ( P 1- F 4), ( P 1- F 5), P 1-Cl 6, ( F 3), F 4, F 5, (Cl 6) 10 0.77 ( P 1-Cl 2), P 1- F 5, Cl 2, ( F 5) 11 0.77 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), P 1- F 5, Cl 2, ( F 3), F 4, ( F 5) 12 0.77 P 1- F 5, ( P 1-Cl 6), ( F 5), Cl 6 13 0.77 P 1- F 3, ( P 1- F 4), P 1- F 5, ( P 1-Cl 6), ( F 3), F 4, ( F 5), Cl 6 14 0.76 ( P 1- F 4), P 1- F 5, F 4, ( F 5) 15 0.60 ( P 1-Cl 2), P 1- F 3, ( P 1- F 5), P 1-Cl 6, Cl 2, ( F 3), F 5, (Cl 6) 16 0.60 P 1-Cl 2, P 1- F 3, ( P 1- F 5), ( P 1-Cl 6), (Cl 2), ( F 3), F 5, Cl 6 17 0.58 P 1-Cl 2, ( P 1- F 4), (Cl 2), F 4 18 0.58 ( P 1- F 4), P 1-Cl 6, F 4, (Cl 6) 19 (2) 0.55 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1- F 4), Cl 2, ( F 3), ( F 3), F 4 20 (2) 0.55 ( P 1-Cl 2), P 1- F 4, Cl 2, ( F 4) 21 (2) 0.55 P 1- F 4, ( P 1-Cl 6), ( F 4), Cl 6 22 (2) 0.55 P 1- F 3, P 1- F 3, ( P 1- F 4), ( P 1-Cl 6), ( F 3), ( F 3), F 4, Cl 6 23 (2) 0.40 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1- F 5), Cl 2, ( F 3), ( F 3), F 5 24 (2) 0.40 ( P 1-Cl 2), P 1- F 3, P 1- F 4, ( P 1- F 5), Cl 2, ( F 3), ( F 4), F 5 25 (2) 0.40 P 1- F 3, P 1- F 3, ( P 1- F 5), ( P 1-Cl 6), ( F 3), ( F 3), F 5, Cl 6 26 (2) 0.40 P 1- F 3, P 1- F 4, ( P 1- F 5), ( P 1-Cl 6), ( F 3), ( F 4), F 5, Cl 6 27 0.37 ( P 1-Cl 2), P 1-Cl 6, Cl 2, (Cl 6) 28 0.37 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), P 1-Cl 6, Cl 2, ( F 3), F 4, (Cl 6) 29 0.37 P 1-Cl 2, ( P 1-Cl 6), (Cl 2), Cl 6 30 0.37 P 1-Cl 2, P 1- F 3, ( P 1- F 4), ( P 1-Cl 6), (Cl 2), ( F 3), F 4, Cl 6 31 0.36 P 1- F 4, ( P 1- F 5), ( F 4), F 5 32 0.36 P 1- F 3, P 1- F 3, ( P 1- F 4), ( P 1- F 5), ( F 3), ( F 3), F 4, F 5 33 0.34 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1-Cl 6), Cl 2, ( F 3), ( F 3), Cl 6 34 0.34 ( P 1-Cl 2), P 1- F 3, P 1- F 4, ( P 1-Cl 6), Cl 2, ( F 3), ( F 4), Cl 6 35 0.31 ( P 1-Cl 2), ( P 1- F 5), P 1, F 5 36 0.31 ( P 1- F 5), ( P 1-Cl 6), P 1, F 5 37 0.31 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), ( P 1- F 5), P 1, ( F 3), F 4, F 5 38 0.31 P 1- F 3, ( P 1- F 4), ( P 1- F 5), ( P 1-Cl 6), P 1, ( F 3), F 4, F 5 39 0.26 ( P 1- F 4), ( P 1- F 5), P 1, F 5 40 0.26 ( P 1- F 4), ( P 1- F 5), P 1, ( F 3), F 4, F 5 41 0.21 ( P 1-Cl 2), ( P 1- F 4), P 1, F 4 42 0.21 ( P 1- F 4), ( P 1-Cl 6), P 1, F 4 43 0.21 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 2 44 0.21 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 6), P 1, Cl 2, ( F 3), F 4 45 0.21 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 6 46 0.21 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 6), P 1, ( F 3), F 4, Cl 6 47 0.19 ( P 1-Cl 2), ( P 1- F 4), P 1, Cl 2, ( F 3), F 4 48 0.19 ( P 1-Cl 2), ( P 1- F 4), P 1, Cl 2 49 0.19 ( P 1- F 4), ( P 1-Cl 6), P 1, Cl 6 50 0.19 ( P 1- F 4), ( P 1-Cl 6), P 1, ( F 3), F 4, Cl 6 51 0.18 ( P 1-Cl 2), P 1- F 3, P 1- F 5, ( P 1-Cl 6), Cl 2, ( F 3), ( F 5), Cl 6 52 0.14 ( P 1-Cl 2), ( P 1- F 5), P 1, Cl 2, ( F 3), F 5 53 0.14 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), ( P 1- F 5), P 1, Cl 2, ( F 3), F 5 54 0.14 ( P 1- F 5), ( P 1-Cl 6), P 1, ( F 3), F 5, Cl 6 55 0.14 P 1- F 3, ( P 1- F 4), ( P 1- F 5), ( P 1-Cl 6), P 1, ( F 3), F 5, Cl 6 56 0.13 ( P 1- F 4), ( P 1- F 5), P 1, F 4 57-62 0.51 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0502 0.8603 0.6902 0.6902 0.7985 0.8603 c --- 0.5321 0.2029 0.2029 0.2539 0.5321 i --- 0.3281 0.4874 0.4874 0.5447 0.3281 2. Cl t 0.8603 3.1271 0.0000 0.0000 0.0000 0.0000 c 0.5321 --- 0.0000 0.0000 0.0000 0.0000 i 0.3281 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.6902 0.0000 3.2998 0.0000 0.0000 0.0000 c 0.2029 0.0000 --- 0.0000 0.0000 0.0000 i 0.4874 0.0000 --- 0.0000 0.0000 0.0000 4. F t 0.6902 0.0000 0.0000 3.2998 0.0000 0.0000 c 0.2029 0.0000 0.0000 --- 0.0000 0.0000 i 0.4874 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.7985 0.0000 0.0000 0.0000 3.1966 0.0000 c 0.2539 0.0000 0.0000 0.0000 --- 0.0000 i 0.5447 0.0000 0.0000 0.0000 --- 0.0000 6. Cl t 0.8603 0.0000 0.0000 0.0000 0.0000 3.1271 c 0.5321 0.0000 0.0000 0.0000 0.0000 --- i 0.3281 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8995 1.7239 2.1756 2. Cl 0.8603 0.5321 0.3281 3. F 0.6902 0.2029 0.4874 4. F 0.6902 0.2029 0.4874 5. F 0.7985 0.2539 0.5447 6. Cl 0.8603 0.5321 0.3281 $NRTSTR STR ! Wgt = 22.39% 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 = 22.39% 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 = 13.71% 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 = 9.62% 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 = 9.62% 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 1781656 words (13.59 MB) Maximum scratch memory used by G09NBO was 61172 words (0.47 MB) Read Unf file /scratch/webmo-13362/402314/Gau-27956.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl2F3 (aae) NAtoms= 6 NBasis= 102 NBsUse= 102 ICharg= 0 Multip= 1 NE= 76 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= -1561.35284894 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl2F3P1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\PCl2F3 (aae)\\0,1\P\Cl,1,2.041632118\F,1,1.61058106,2,90.29243327\F ,1,1.61058106,2,90.29243327,3,-178.9386391,0\F,1,1.582386,2,118.857668 2,3,-89.46931955,0\Cl,1,2.041632118,2,122.2846636,3,90.53068045,0\\Ver sion=EM64L-G09RevD.01\State=1-A1\HF=-1561.3528489\RMSD=3.888e-09\Dipol e=-0.0011587,-0.1250927,0.0689373\Quadrupole=-2.1373305,0.7146309,1.42 26996,0.0264182,0.0051882,0.5601413\PG=C02V [C2(P1F1),SGV(Cl2),SGV'(F2 )]\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 1 minutes 13.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:55:50 2019.