Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402313/Gau-27758.inp" -scrdir="/scratch/webmo-13362/402313/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27759. 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 (eee) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.579 B2 2.09931 B3 2.09931 B4 1.579 B5 1.579 A1 90. A2 90. A3 120.00001 A4 120.00001 D1 180. D2 -90. D3 90. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.578997 3 17 0 2.099313 0.000000 0.000000 4 17 0 -2.099313 0.000000 0.000000 5 9 0 0.000000 1.367452 -0.789499 6 9 0 0.000000 -1.367452 -0.789499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.578997 0.000000 3 Cl 2.099313 2.626851 0.000000 4 Cl 2.099313 2.626851 4.198626 0.000000 5 F 1.578998 2.734904 2.626851 2.626851 0.000000 6 F 1.578998 2.734904 2.626851 2.626851 2.734904 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C3H[O(P),C3(Cl.Cl),SGH(F3)] Deg. of freedom 2 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.578997 0.000000 3 17 0 0.000000 0.000000 2.099313 4 17 0 0.000000 0.000000 -2.099313 5 9 0 1.367452 -0.789499 0.000000 6 9 0 -1.367452 -0.789499 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5564456 1.3324882 1.3324882 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 0.7001713090D+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 **** 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 0.7001713090D+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 **** There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 532.6591023409 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 5.78D-03 NBF= 66 36 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 66 36 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 (A') (A") (A') (E') (E') (A') (A") (A') (A') (A") (E') (E') (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (A") (A') (E') (E') (A") (E') (E') (E") (E") (A') (A') (A") (E') (E') (E") (E") Virtual (A') (E') (E') (A") (A') (A") (E') (E') (A') (E") (E") (A") (E') (E') (A') (E") (E") (A") (A') (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A') (A') (A") (E") (E") (E') (E') (A') (A") (E') (E') (A') (E") (E") (A") (E') (E') (A') (A") (A') (E") (E") (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=20827196. 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) = -1561.34407027 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (E') (E') (A') (A") (A') (A') (A") (E') (E') (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (A") (A') (E') (E') (A") (E') (E') (E") (E") (A') (A') (A") (E') (E') (E") (E") Virtual (A') (A") (E') (E') (A') (A") (E') (E') (A') (E") (E") (A") (E') (E') (E") (E") (A') (A') (A") (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A") (A') (A') (E") (E") (A') (E') (E') (A") (E') (E') (A') (E") (E") (A") (E') (E') (A') (A") (A') (E") (E") (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55901-101.55901 -77.38360 -24.78418 -24.78418 Alpha occ. eigenvalues -- -24.78417 -9.47903 -9.47901 -7.24203 -7.24202 Alpha occ. eigenvalues -- -7.23307 -7.23307 -7.23306 -7.23306 -6.81962 Alpha occ. eigenvalues -- -4.98499 -4.98499 -4.98085 -1.31091 -1.27826 Alpha occ. eigenvalues -- -1.27826 -0.86598 -0.86082 -0.70351 -0.61054 Alpha occ. eigenvalues -- -0.61054 -0.56468 -0.52382 -0.52382 -0.51682 Alpha occ. eigenvalues -- -0.51682 -0.48707 -0.41816 -0.40335 -0.34701 Alpha occ. eigenvalues -- -0.34701 -0.33758 -0.33758 Alpha virt. eigenvalues -- -0.07701 0.03011 0.03236 0.03236 0.21124 Alpha virt. eigenvalues -- 0.25524 0.29605 0.29605 0.38128 0.42060 Alpha virt. eigenvalues -- 0.42060 0.46236 0.48025 0.48025 0.49944 Alpha virt. eigenvalues -- 0.49944 0.50503 0.65574 0.68199 0.73610 Alpha virt. eigenvalues -- 0.73610 0.84243 0.84243 0.84692 0.84692 Alpha virt. eigenvalues -- 0.88645 0.88645 0.89876 0.89876 1.10119 Alpha virt. eigenvalues -- 1.10119 1.13421 1.13731 1.15603 1.23464 Alpha virt. eigenvalues -- 1.23464 1.24474 1.28193 1.28193 1.47330 Alpha virt. eigenvalues -- 1.63179 1.63179 1.67855 1.74354 1.74354 Alpha virt. eigenvalues -- 1.74793 1.76930 1.76930 1.79581 1.92284 Alpha virt. eigenvalues -- 1.93969 1.96917 1.96917 2.13365 2.13365 Alpha virt. eigenvalues -- 2.60760 2.81823 2.81823 3.38356 4.03785 Alpha virt. eigenvalues -- 4.03785 4.22205 4.28713 4.86045 Molecular Orbital Coefficients: 1 2 3 4 5 (A')--O (A")--O (A')--O (E')--O (E')--O Eigenvalues -- -101.55901-101.55901 -77.38360 -24.78418 -24.78418 1 1 P 1S 0.00000 0.00000 0.99627 0.00000 0.00000 2 2S -0.00002 0.00000 0.01420 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00012 0.00014 4 2PY 0.00000 0.00000 0.00000 0.00014 0.00012 5 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 6 3S 0.00005 0.00000 -0.02675 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00064 -0.00074 8 3PY 0.00000 0.00000 0.00000 -0.00074 -0.00064 9 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 10 4S -0.00039 0.00000 0.00286 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00082 0.00095 12 4PY 0.00000 0.00000 0.00000 0.00095 0.00082 13 4PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 14 5XX -0.00006 0.00000 0.00948 0.00045 0.00039 15 5YY -0.00006 0.00000 0.00948 -0.00045 -0.00039 16 5ZZ 0.00011 0.00000 0.00943 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00045 0.00053 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00002 0.00000 0.00000 -0.61353 -0.52997 21 2S -0.00009 0.00000 -0.00005 -0.01200 -0.01036 22 2PX 0.00000 0.00000 0.00000 -0.00004 0.00005 23 2PY 0.00002 0.00000 0.00012 0.00044 0.00038 24 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3S 0.00028 0.00000 0.00048 -0.00983 -0.00849 26 3PX 0.00000 0.00000 0.00000 0.00018 -0.00021 27 3PY -0.00006 0.00000 -0.00029 -0.00041 -0.00035 28 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 29 4XX -0.00008 0.00000 0.00003 0.00506 0.00437 30 4YY -0.00005 0.00000 -0.00028 0.00540 0.00467 31 4ZZ -0.00008 0.00000 0.00002 0.00509 0.00440 32 4XY 0.00000 0.00000 0.00000 -0.00005 0.00006 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 Cl 1S 0.70428 0.70428 0.00000 0.00000 0.00000 36 2S 0.01073 0.01072 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00003 -0.00003 0.00003 0.00000 0.00000 40 3S -0.01489 -0.01489 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00003 0.00004 -0.00021 0.00000 0.00000 44 4S 0.00122 0.00127 -0.00006 0.00000 0.00000 45 4PX 0.00000 0.00000 0.00000 0.00004 -0.00004 46 4PY 0.00000 0.00000 0.00000 -0.00004 -0.00004 47 4PZ -0.00007 -0.00009 -0.00012 0.00000 0.00000 48 5XX 0.00534 0.00534 0.00001 -0.00002 -0.00002 49 5YY 0.00534 0.00534 0.00001 0.00002 0.00002 50 5ZZ 0.00533 0.00533 0.00018 0.00000 0.00000 51 5XY 0.00000 0.00000 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0.00000 0.30310 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 0.00648 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00394 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00064 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00001 0.00002 0.00000 90 2PX 0.00000 0.00000 -0.00003 -0.00015 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00001 -0.00069 0.00000 94 3PX 0.00000 0.00000 -0.00069 -0.00178 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00001 0.00017 0.00000 98 4YY 0.00000 0.00000 0.00001 0.00003 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 0.41680 82 4XX 0.00000 0.00505 83 4YY 0.00000 0.00037 0.00280 84 4ZZ 0.00000 0.00036 0.00036 0.00111 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00148 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00001 0.00001 0.00000 0.00000 94 3PX 0.00000 0.00017 0.00003 0.00001 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4XZ 0.00146 87 4YZ 0.00000 0.00050 88 6 F 1S 0.00000 0.00000 2.08514 89 2S 0.00000 0.00000 -0.05261 0.57104 90 2PX 0.00000 0.00000 0.00000 0.00000 0.72485 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.03819 0.42710 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.22429 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00061 0.01017 0.00000 98 4YY 0.00000 0.00000 -0.00052 0.00664 0.00000 99 4ZZ 0.00000 0.00000 -0.00046 0.00365 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.79461 92 2PZ 0.00000 0.88509 93 3S 0.00000 0.00000 0.63818 94 3PX 0.00000 0.00000 0.00000 0.28175 95 3PY 0.26395 0.00000 0.00000 0.00000 0.35361 96 3PZ 0.00000 0.30310 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00647 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00394 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00064 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.41680 97 4XX 0.00000 0.00505 98 4YY 0.00000 0.00037 0.00280 99 4ZZ 0.00000 0.00036 0.00035 0.00111 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00148 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 4XZ 0.00146 102 4YZ 0.00000 0.00050 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98902 3 2PX 1.98903 4 2PY 1.98903 5 2PZ 1.98986 6 3S 1.14472 7 3PX 0.55499 8 3PY 0.55499 9 3PZ 0.77861 10 4S 0.01427 11 4PX 0.11994 12 4PY 0.11994 13 4PZ 0.03984 14 5XX 0.04073 15 5YY 0.04073 16 5ZZ 0.13761 17 5XY 0.11560 18 5XZ 0.06052 19 5YZ 0.06052 20 2 F 1S 1.99309 21 2S 0.96574 22 2PX 1.13192 23 2PY 0.97363 24 2PZ 1.19572 25 3S 0.92472 26 3PX 0.72378 27 3PY 0.54599 28 3PZ 0.72672 29 4XX 0.01201 30 4YY 0.04427 31 4ZZ 0.01026 32 4XY 0.00476 33 4XZ 0.00015 34 4YZ 0.00405 35 3 Cl 1S 1.99865 36 2S 1.98844 37 2PX 1.99231 38 2PY 1.99231 39 2PZ 1.98884 40 3S 1.46398 41 3PX 1.31363 42 3PY 1.31363 43 3PZ 1.00625 44 4S 0.56107 45 4PX 0.64536 46 4PY 0.64536 47 4PZ 0.35787 48 5XX -0.02159 49 5YY -0.02159 50 5ZZ 0.01548 51 5XY 0.00018 52 5XZ 0.00267 53 5YZ 0.00267 54 4 Cl 1S 1.99865 55 2S 1.98844 56 2PX 1.99231 57 2PY 1.99231 58 2PZ 1.98884 59 3S 1.46398 60 3PX 1.31363 61 3PY 1.31363 62 3PZ 1.00625 63 4S 0.56107 64 4PX 0.64536 65 4PY 0.64536 66 4PZ 0.35787 67 5XX -0.02159 68 5YY -0.02159 69 5ZZ 0.01548 70 5XY 0.00018 71 5XZ 0.00267 72 5YZ 0.00267 73 5 F 1S 1.99309 74 2S 0.96574 75 2PX 1.01321 76 2PY 1.09235 77 2PZ 1.19572 78 3S 0.92472 79 3PX 0.59043 80 3PY 0.67933 81 3PZ 0.72672 82 4XX 0.03583 83 4YY 0.01970 84 4ZZ 0.01026 85 4XY 0.00553 86 4XZ 0.00307 87 4YZ 0.00113 88 6 F 1S 1.99309 89 2S 0.96574 90 2PX 1.01321 91 2PY 1.09235 92 2PZ 1.19572 93 3S 0.92472 94 3PX 0.59044 95 3PY 0.67933 96 3PZ 0.72672 97 4XX 0.03583 98 4YY 0.01970 99 4ZZ 0.01026 100 4XY 0.00553 101 4XZ 0.00307 102 4YZ 0.00113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.367696 0.283351 0.260363 0.260363 0.283351 0.283351 2 F 0.283351 9.080735 -0.050410 -0.050410 -0.003218 -0.003218 3 Cl 0.260363 -0.050410 17.139026 -0.002640 -0.050410 -0.050410 4 Cl 0.260363 -0.050410 -0.002640 17.139026 -0.050410 -0.050410 5 F 0.283351 -0.003218 -0.050410 -0.050410 9.080735 -0.003218 6 F 0.283351 -0.003218 -0.050410 -0.050410 -0.003218 9.080735 Mulliken charges: 1 1 P 1.261524 2 F -0.256829 3 Cl -0.245519 4 Cl -0.245519 5 F -0.256829 6 F -0.256829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.261524 2 F -0.256829 3 Cl -0.245519 4 Cl -0.245519 5 F -0.256829 6 F -0.256829 Electronic spatial extent (au): = 895.0187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2188 YY= -52.2188 ZZ= -56.3332 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3714 YY= 1.3714 ZZ= -2.7429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -1.7839 ZZZ= 0.0000 XYY= -0.0003 XXY= 1.7839 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3705 YYYY= -153.3705 ZZZZ= -698.6076 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.1235 XXZZ= -148.6120 YYZZ= -148.6120 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.326591023409D+02 E-N=-4.775688582705D+03 KE= 1.555281148764D+03 Symmetry A' KE= 1.046129279759D+03 Symmetry A" KE= 5.091518690051D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -101.559008 136.906604 2 (A")--O -101.559008 136.906624 3 (A')--O -77.383600 106.048134 4 (E')--O -24.784176 37.080539 5 (E')--O -24.784176 37.080539 6 (A')--O -24.784169 37.078367 7 (A")--O -9.479033 21.543307 8 (A')--O -9.479006 21.543734 9 (A')--O -7.242030 20.533914 10 (A")--O -7.242019 20.535271 11 (E')--O -7.233068 20.550949 12 (E')--O -7.233068 20.550949 13 (E")--O -7.233063 20.551930 14 (E")--O -7.233063 20.551930 15 (A')--O -6.819620 15.711087 16 (E')--O -4.984989 14.721947 17 (E')--O -4.984989 14.721947 18 (A")--O -4.980855 14.730655 19 (A')--O -1.310905 3.538423 20 (E')--O -1.278259 3.813713 21 (E')--O -1.278259 3.813713 22 (A')--O -0.865980 3.076240 23 (A")--O -0.860824 2.909588 24 (A')--O -0.703510 3.281270 25 (E')--O -0.610544 3.076892 26 (E')--O -0.610544 3.076892 27 (A")--O -0.564677 2.726395 28 (E')--O -0.523823 2.999228 29 (E')--O -0.523823 2.999228 30 (E")--O -0.516824 2.959053 31 (E")--O -0.516824 2.959053 32 (A')--O -0.487073 3.308767 33 (A')--O -0.418164 2.763596 34 (A")--O -0.403348 3.089739 35 (E')--O -0.347008 2.393984 36 (E')--O -0.347008 2.393984 37 (E")--O -0.337577 2.556194 38 (E")--O -0.337577 2.556194 39 (A')--V -0.077006 3.995511 40 (A")--V 0.030111 3.197636 41 (E')--V 0.032359 2.833453 42 (E')--V 0.032359 2.833453 43 (A')--V 0.211235 1.533653 44 (A")--V 0.255235 1.709490 45 (E')--V 0.296049 2.307515 46 (E')--V 0.296049 2.307515 47 (A')--V 0.381278 2.373880 48 (E")--V 0.420603 2.989046 49 (E")--V 0.420603 2.989046 50 (A")--V 0.462362 2.857025 51 (E')--V 0.480248 2.670456 52 (E')--V 0.480248 2.670456 53 (E")--V 0.499442 2.117178 54 (E")--V 0.499442 2.117178 55 (A')--V 0.505033 2.123191 56 (A')--V 0.655736 3.342744 57 (A")--V 0.681987 2.261997 58 (E')--V 0.736096 3.243799 59 (E')--V 0.736096 3.243799 60 (E")--V 0.842433 2.645704 61 (E")--V 0.842433 2.645704 62 (E')--V 0.846920 2.630564 63 (E')--V 0.846920 2.630564 64 (E')--V 0.886451 2.805822 65 (E')--V 0.886451 2.805822 66 (E")--V 0.898755 2.658381 67 (E")--V 0.898755 2.658381 68 (E')--V 1.101195 3.770144 69 (E')--V 1.101195 3.770144 70 (A")--V 1.134210 3.167726 71 (A')--V 1.137313 3.826593 72 (A')--V 1.156029 4.693075 73 (E")--V 1.234637 4.428464 74 (E")--V 1.234637 4.428464 75 (A')--V 1.244742 3.179931 76 (E')--V 1.281934 4.197690 77 (E')--V 1.281934 4.197690 78 (A")--V 1.473300 4.470812 79 (E')--V 1.631791 3.377013 80 (E')--V 1.631791 3.377013 81 (A')--V 1.678547 2.825166 82 (E")--V 1.743543 2.812535 83 (E")--V 1.743543 2.812535 84 (A")--V 1.747929 2.802092 85 (E')--V 1.769299 2.843115 86 (E')--V 1.769299 2.843115 87 (A')--V 1.795813 3.458826 88 (A")--V 1.922844 3.643614 89 (A')--V 1.939688 3.202348 90 (E")--V 1.969173 3.263360 91 (E")--V 1.969173 3.263360 92 (E')--V 2.133648 3.884696 93 (E')--V 2.133648 3.884696 94 (A')--V 2.607597 6.361893 95 (E')--V 2.818225 5.582450 96 (E')--V 2.818225 5.582450 97 (A')--V 3.383557 10.305299 98 (E')--V 4.037849 11.782853 99 (E')--V 4.037849 11.782853 100 (A')--V 4.222050 14.815756 101 (A")--V 4.287132 14.804977 102 (A')--V 4.860446 13.479496 Total kinetic energy from orbitals= 1.555281148764D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402313/Gau-27759.EIn" output file "/scratch/webmo-13362/402313/Gau-27759.EOu" message file "/scratch/webmo-13362/402313/Gau-27759.EMs" fchk file "/scratch/webmo-13362/402313/Gau-27759.EFC" mat. el file "/scratch/webmo-13362/402313/Gau-27759.EUF" Writing Wrt12E file "/scratch/webmo-13362/402313/Gau-27759.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 (eee) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -74.02000 2 P 1 s Cor( 2s) 1.99999 -10.18307 3 P 1 s Val( 3s) 0.94957 -0.45301 4 P 1 s Ryd( 4s) 0.00198 0.43265 5 P 1 s Ryd( 5s) 0.00003 3.22973 6 P 1 px Cor( 2p) 1.99999 -4.98494 7 P 1 px Val( 3p) 0.46386 -0.11205 8 P 1 px Ryd( 4p) 0.01228 0.31392 9 P 1 py Cor( 2p) 1.99999 -4.98494 10 P 1 py Val( 3p) 0.46386 -0.11205 11 P 1 py Ryd( 4p) 0.01228 0.31392 12 P 1 pz Cor( 2p) 1.99999 -4.98081 13 P 1 pz Val( 3p) 0.76463 -0.20587 14 P 1 pz Ryd( 4p) 0.01128 0.33199 15 P 1 dxy Ryd( 3d) 0.01934 0.87748 16 P 1 dxz Ryd( 3d) 0.01722 0.60001 17 P 1 dyz Ryd( 3d) 0.01722 0.60001 18 P 1 dx2y2 Ryd( 3d) 0.01934 0.87748 19 P 1 dz2 Ryd( 3d) 0.04589 0.76853 20 F 2 s Cor( 1s) 2.00000 -24.78411 21 F 2 s Val( 2s) 1.90874 -1.16437 22 F 2 s Ryd( 3s) 0.00187 1.65218 23 F 2 s Ryd( 4s) 0.00005 3.96419 24 F 2 px Val( 2p) 1.90536 -0.48608 25 F 2 px Ryd( 3p) 0.00001 1.31941 26 F 2 py Val( 2p) 1.73708 -0.52761 27 F 2 py Ryd( 3p) 0.00026 1.76004 28 F 2 pz Val( 2p) 1.96399 -0.48739 29 F 2 pz Ryd( 3p) 0.00025 1.30591 30 F 2 dxy Ryd( 3d) 0.00291 1.87933 31 F 2 dxz Ryd( 3d) 0.00003 1.75759 32 F 2 dyz Ryd( 3d) 0.00268 1.86416 33 F 2 dx2y2 Ryd( 3d) 0.00371 2.16964 34 F 2 dz2 Ryd( 3d) 0.00139 1.90633 35 Cl 3 s Cor( 1s) 2.00000 -101.49023 36 Cl 3 s Cor( 2s) 1.99999 -9.54733 37 Cl 3 s Val( 3s) 1.91464 -0.77974 38 Cl 3 s Ryd( 4s) 0.00042 0.70030 39 Cl 3 s Ryd( 5s) 0.00002 4.15522 40 Cl 3 px Cor( 2p) 2.00000 -7.23305 41 Cl 3 px Val( 3p) 1.95957 -0.34162 42 Cl 3 px Ryd( 4p) 0.00050 0.48502 43 Cl 3 py Cor( 2p) 2.00000 -7.23305 44 Cl 3 py Val( 3p) 1.95957 -0.34162 45 Cl 3 py Ryd( 4p) 0.00050 0.48502 46 Cl 3 pz Cor( 2p) 1.99999 -7.24203 47 Cl 3 pz Val( 3p) 1.46224 -0.33890 48 Cl 3 pz Ryd( 4p) 0.00093 0.54839 49 Cl 3 dxy Ryd( 3d) 0.00008 0.85183 50 Cl 3 dxz Ryd( 3d) 0.00160 0.86137 51 Cl 3 dyz Ryd( 3d) 0.00160 0.86137 52 Cl 3 dx2y2 Ryd( 3d) 0.00008 0.85183 53 Cl 3 dz2 Ryd( 3d) 0.00640 0.98741 54 Cl 4 s Cor( 1s) 2.00000 -101.49023 55 Cl 4 s Cor( 2s) 1.99999 -9.54733 56 Cl 4 s Val( 3s) 1.91464 -0.77974 57 Cl 4 s Ryd( 4s) 0.00042 0.70030 58 Cl 4 s Ryd( 5s) 0.00002 4.15522 59 Cl 4 px Cor( 2p) 2.00000 -7.23305 60 Cl 4 px Val( 3p) 1.95957 -0.34162 61 Cl 4 px Ryd( 4p) 0.00050 0.48502 62 Cl 4 py Cor( 2p) 2.00000 -7.23305 63 Cl 4 py Val( 3p) 1.95957 -0.34162 64 Cl 4 py Ryd( 4p) 0.00050 0.48502 65 Cl 4 pz Cor( 2p) 1.99999 -7.24203 66 Cl 4 pz Val( 3p) 1.46224 -0.33890 67 Cl 4 pz Ryd( 4p) 0.00093 0.54839 68 Cl 4 dxy Ryd( 3d) 0.00008 0.85183 69 Cl 4 dxz Ryd( 3d) 0.00160 0.86137 70 Cl 4 dyz Ryd( 3d) 0.00160 0.86137 71 Cl 4 dx2y2 Ryd( 3d) 0.00008 0.85183 72 Cl 4 dz2 Ryd( 3d) 0.00640 0.98741 73 F 5 s Cor( 1s) 2.00000 -24.78411 74 F 5 s Val( 2s) 1.90874 -1.16437 75 F 5 s Ryd( 3s) 0.00187 1.65218 76 F 5 s Ryd( 4s) 0.00005 3.96419 77 F 5 px Val( 2p) 1.77915 -0.51722 78 F 5 px Ryd( 3p) 0.00020 1.64988 79 F 5 py Val( 2p) 1.86330 -0.49646 80 F 5 py Ryd( 3p) 0.00007 1.42957 81 F 5 pz Val( 2p) 1.96399 -0.48739 82 F 5 pz Ryd( 3p) 0.00025 1.30591 83 F 5 dxy Ryd( 3d) 0.00351 2.09707 84 F 5 dxz Ryd( 3d) 0.00202 1.83751 85 F 5 dyz Ryd( 3d) 0.00069 1.78423 86 F 5 dx2y2 Ryd( 3d) 0.00311 1.95190 87 F 5 dz2 Ryd( 3d) 0.00139 1.90633 88 F 6 s Cor( 1s) 2.00000 -24.78411 89 F 6 s Val( 2s) 1.90874 -1.16437 90 F 6 s Ryd( 3s) 0.00187 1.65218 91 F 6 s Ryd( 4s) 0.00005 3.96419 92 F 6 px Val( 2p) 1.77915 -0.51723 93 F 6 px Ryd( 3p) 0.00020 1.64989 94 F 6 py Val( 2p) 1.86329 -0.49646 95 F 6 py Ryd( 3p) 0.00007 1.42956 96 F 6 pz Val( 2p) 1.96399 -0.48739 97 F 6 pz Ryd( 3p) 0.00025 1.30591 98 F 6 dxy Ryd( 3d) 0.00351 2.09706 99 F 6 dxz Ryd( 3d) 0.00202 1.83751 100 F 6 dyz Ryd( 3d) 0.00069 1.78423 101 F 6 dx2y2 Ryd( 3d) 0.00311 1.95192 102 F 6 dz2 Ryd( 3d) 0.00139 1.90633 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 2.20124 9.99996 2.64191 0.15689 12.79876 F 2 -0.52833 2.00000 7.51518 0.01316 9.52833 Cl 3 -0.30812 9.99998 7.29603 0.01212 17.30812 Cl 4 -0.30812 9.99998 7.29603 0.01212 17.30812 F 5 -0.52833 2.00000 7.51518 0.01316 9.52833 F 6 -0.52833 2.00000 7.51518 0.01316 9.52833 ==================================================================== * Total * 0.00000 35.99991 39.77949 0.22060 76.00000 Natural Population --------------------------------------------------------- Core 35.99991 ( 99.9997% of 36) Valence 39.77949 ( 99.4487% of 40) Natural Minimal Basis 75.77940 ( 99.7097% of 76) Natural Rydberg Basis 0.22060 ( 0.2903% of 76) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 0.95)3p( 1.69)3d( 0.12)4p( 0.04) F 2 [core]2s( 1.91)2p( 5.61)3d( 0.01) Cl 3 [core]3s( 1.91)3p( 5.38)3d( 0.01) Cl 4 [core]3s( 1.91)3p( 5.38)3d( 0.01) F 5 [core]2s( 1.91)2p( 5.61)3d( 0.01) F 6 [core]2s( 1.91)2p( 5.61)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 74.03321 1.96679 18 3 0 17 2 5 2 2 1.87 74.99996 1.00004 18 5 0 15 0 5 3 2 1.75 74.99996 1.00004 18 5 0 15 0 5 4 2 1.66 74.39997 1.60003 18 2 0 18 0 4 5 2 1.87 74.99996 1.00004 18 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99991 (100.000% of 36) Valence Lewis 39.00005 ( 97.500% of 40) ================== ============================= Total Lewis 74.99996 ( 98.684% of 76) ----------------------------------------------------- Valence non-Lewis 0.85227 ( 1.121% of 76) Rydberg non-Lewis 0.14777 ( 0.194% of 76) ================== ============================= Total non-Lewis 1.00004 ( 1.316% 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) F 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 7. (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 8. (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 9. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (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 11. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (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 13. (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 14. (2.00000) 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 15. (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 16. (1.99999) 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 17. (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 18. (2.00000) CR ( 1) F 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 19. (1.98522) LP ( 1) F 2 s( 76.19%)p 0.31( 23.80%)d 0.00( 0.01%) 0.0000 0.8729 -0.0031 -0.0014 0.0000 0.0000 0.4878 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.0055 20. (1.96659) LP ( 2) F 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0026 0.0000 0.0000 -0.0363 0.0000 0.0000 21. (1.90824) LP ( 3) F 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0388 0.0000 0.0000 0.0000 0.0000 22. (1.99160) LP ( 1)Cl 3 s( 87.23%)p 0.15( 12.76%)d 0.00( 0.00%) 0.0000 0.0000 0.9340 0.0008 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3572 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0066 23. (1.96076) 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 0.9997 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0233 0.0000 0.0000 0.0000 24. (1.96076) LP ( 3)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 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0012 0.0000 25. (1.99160) LP ( 1)Cl 4 s( 87.23%)p 0.15( 12.76%)d 0.00( 0.00%) 0.0000 0.0000 0.9340 0.0008 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3572 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0066 26. (1.96076) 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 0.7966 0.0063 0.0000 0.6040 0.0048 0.0000 0.0000 0.0000 0.0010 0.0185 0.0141 0.0007 0.0000 27. (1.96076) LP ( 3)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 -0.6040 -0.0048 0.0000 0.7966 0.0063 0.0000 0.0000 0.0000 -0.0007 -0.0141 0.0185 0.0010 0.0000 28. (1.98522) LP ( 1) F 5 s( 76.19%)p 0.31( 23.80%)d 0.00( 0.01%) 0.0000 0.8729 -0.0031 -0.0014 0.4224 -0.0047 -0.2439 0.0027 0.0000 0.0000 0.0094 0.0000 0.0000 -0.0054 0.0055 29. (1.96659) LP ( 2) F 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0026 0.0000 -0.0314 0.0181 0.0000 0.0000 30. (1.90824) LP ( 3) F 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.4996 0.0008 0.8654 0.0014 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0336 0.0000 31. (1.98522) LP ( 1) F 6 s( 76.19%)p 0.31( 23.80%)d 0.00( 0.01%) 0.0000 0.8729 -0.0031 -0.0014 -0.4224 0.0047 -0.2439 0.0027 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0054 0.0055 32. (1.96659) LP ( 2) F 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0026 0.0000 0.0314 0.0181 0.0000 0.0000 33. (1.90824) LP ( 3) F 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 -0.4996 -0.0008 0.8654 0.0014 0.0000 0.0000 0.0194 0.0000 0.0000 -0.0336 0.0000 34. (1.94749) BD ( 1) P 1- F 2 ( 16.07%) 0.4008* P 1 s( 20.19%)p 3.24( 65.38%)d 0.71( 14.43%) 0.0000 0.0000 0.4492 0.0040 0.0108 0.0000 0.0000 0.0000 0.0000 0.8072 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1136 -0.3625 ( 83.93%) 0.9161* F 2 s( 23.79%)p 3.19( 75.93%)d 0.01( 0.29%) 0.0000 0.4877 0.0005 0.0029 0.0000 0.0000 -0.8713 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0460 -0.0276 35. (1.87560) BD ( 1) P 1-Cl 3 ( 27.78%) 0.5270* P 1 s( 19.75%)p 2.53( 50.00%)d 1.53( 30.25%) 0.0000 0.0000 0.4442 -0.0005 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7057 0.0450 0.0000 0.0000 0.0000 0.0000 0.5500 ( 72.22%) 0.8498*Cl 3 s( 12.74%)p 6.81( 86.80%)d 0.04( 0.47%) 0.0000 0.0000 0.3568 -0.0064 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9313 0.0235 0.0000 0.0000 0.0000 0.0000 0.0682 36. (1.87560) BD ( 1) P 1-Cl 4 ( 27.78%) 0.5270* P 1 s( 19.75%)p 2.53( 50.00%)d 1.53( 30.25%) 0.0000 0.0000 0.4442 -0.0005 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7057 -0.0450 0.0000 0.0000 0.0000 0.0000 0.5500 ( 72.22%) 0.8498*Cl 4 s( 12.74%)p 6.81( 86.80%)d 0.04( 0.47%) 0.0000 0.0000 0.3568 -0.0064 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9313 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0682 37. (1.94749) BD ( 1) P 1- F 5 ( 16.07%) 0.4008* P 1 s( 20.19%)p 3.24( 65.38%)d 0.71( 14.43%) 0.0000 0.0000 0.4492 0.0040 0.0108 0.0000 0.6991 0.0403 0.0000 -0.4036 -0.0232 0.0000 0.0000 0.0000 -0.0984 0.0000 0.0000 0.0568 -0.3625 ( 83.93%) 0.9161* F 5 s( 23.79%)p 3.19( 75.93%)d 0.01( 0.29%) 0.0000 0.4877 0.0005 0.0029 -0.7546 0.0031 0.4357 -0.0018 0.0000 0.0000 -0.0398 0.0000 0.0000 0.0230 -0.0276 38. (1.94749) BD ( 1) P 1- F 6 ( 16.07%) 0.4008* P 1 s( 20.19%)p 3.24( 65.38%)d 0.71( 14.43%) 0.0000 0.0000 0.4492 0.0040 0.0108 0.0000 -0.6991 -0.0403 0.0000 -0.4036 -0.0232 0.0000 0.0000 0.0000 0.0983 0.0000 0.0000 0.0568 -0.3625 ( 83.93%) 0.9161* F 6 s( 23.79%)p 3.19( 75.93%)d 0.01( 0.29%) 0.0000 0.4877 0.0005 0.0029 0.7546 -0.0031 0.4357 -0.0018 0.0000 0.0000 0.0398 0.0000 0.0000 0.0230 -0.0276 ---------------- non-Lewis ---------------------------------------------------- 39. (0.19385) BD*( 1) P 1- F 2 ( 83.93%) 0.9161* P 1 s( 20.19%)p 3.24( 65.38%)d 0.71( 14.43%) 0.0000 0.0000 0.4492 0.0040 0.0108 0.0000 0.0000 0.0000 0.0000 0.8072 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1136 -0.3625 ( 16.07%) -0.4008* F 2 s( 23.79%)p 3.19( 75.93%)d 0.01( 0.29%) 0.0000 0.4877 0.0005 0.0029 0.0000 0.0000 -0.8713 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0460 -0.0276 40. (0.13536) BD*( 1) P 1-Cl 3 ( 72.22%) 0.8498* P 1 s( 19.75%)p 2.53( 50.00%)d 1.53( 30.25%) 0.0000 0.0000 0.4442 -0.0005 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7057 0.0450 0.0000 0.0000 0.0000 0.0000 0.5500 ( 27.78%) -0.5270*Cl 3 s( 12.74%)p 6.81( 86.80%)d 0.04( 0.47%) 0.0000 0.0000 0.3568 -0.0064 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9313 0.0235 0.0000 0.0000 0.0000 0.0000 0.0682 41. (0.13536) BD*( 1) P 1-Cl 4 ( 72.22%) 0.8498* P 1 s( 19.75%)p 2.53( 50.00%)d 1.53( 30.25%) 0.0000 0.0000 0.4442 -0.0005 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7057 -0.0450 0.0000 0.0000 0.0000 0.0000 0.5500 ( 27.78%) -0.5270*Cl 4 s( 12.74%)p 6.81( 86.80%)d 0.04( 0.47%) 0.0000 0.0000 0.3568 -0.0064 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9313 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0682 42. (0.19385) BD*( 1) P 1- F 5 ( 83.93%) 0.9161* P 1 s( 20.19%)p 3.24( 65.38%)d 0.71( 14.43%) 0.0000 0.0000 0.4492 0.0040 0.0108 0.0000 0.6991 0.0403 0.0000 -0.4036 -0.0232 0.0000 0.0000 0.0000 -0.0984 0.0000 0.0000 0.0568 -0.3625 ( 16.07%) -0.4008* F 5 s( 23.79%)p 3.19( 75.93%)d 0.01( 0.29%) 0.0000 0.4877 0.0005 0.0029 -0.7546 0.0031 0.4357 -0.0018 0.0000 0.0000 -0.0398 0.0000 0.0000 0.0230 -0.0276 43. (0.19385) BD*( 1) P 1- F 6 ( 83.93%) 0.9161* P 1 s( 20.19%)p 3.24( 65.38%)d 0.71( 14.43%) 0.0000 0.0000 0.4492 0.0040 0.0108 0.0000 -0.6991 -0.0403 0.0000 -0.4036 -0.0232 0.0000 0.0000 0.0000 0.0983 0.0000 0.0000 0.0568 -0.3625 ( 16.07%) -0.4008* F 6 s( 23.79%)p 3.19( 75.93%)d 0.01( 0.29%) 0.0000 0.4877 0.0005 0.0029 0.7546 -0.0031 0.4357 -0.0018 0.0000 0.0000 0.0398 0.0000 0.0000 0.0230 -0.0276 44. (0.03819) RY ( 1) P 1 s( 0.00%)p 1.00( 31.79%)d 2.15( 68.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1475 -0.5442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8259 0.0000 0.0000 0.0000 0.0000 45. (0.03819) RY ( 2) P 1 s( 0.00%)p 1.00( 31.79%)d 2.15( 68.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1475 -0.5442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8259 0.0000 46. (0.01722) RY ( 3) 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 0.0000 0.0000 1.0000 0.0000 0.0000 47. (0.01722) 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 0.0000 1.0000 0.0000 0.0000 0.0000 48. (0.01045) RY ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0636 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 49. (0.00562) RY ( 6) P 1 s( 0.00%)p 1.00( 70.15%)d 0.43( 29.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0287 0.8371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5464 0.0000 50. (0.00562) RY ( 7) P 1 s( 0.00%)p 1.00( 70.15%)d 0.43( 29.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0287 0.8371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5464 0.0000 0.0000 0.0000 0.0000 51. (0.00200) RY ( 8) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0050 1.0000 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 52. (0.00001) RY ( 9) P 1 s( 99.93%)p 0.00( 0.00%)d 0.00( 0.07%) 53. (0.00200) RY ( 1) F 2 s( 91.60%)p 0.09( 7.94%)d 0.01( 0.46%) 0.0000 0.0024 0.9568 -0.0225 0.0000 0.0000 -0.0029 -0.2817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0679 -0.0002 54. (0.00024) RY ( 2) F 2 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9957 0.0000 0.0000 -0.0925 0.0000 0.0000 55. (0.00010) RY ( 3) F 2 s( 15.32%)p 1.89( 28.99%)d 3.64( 55.70%) 56. (0.00009) RY ( 4) F 2 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 57. (0.00004) RY ( 5) F 2 s( 0.00%)p 1.00( 2.64%)d36.93( 97.36%) 58. (0.00003) RY ( 6) F 2 s( 28.55%)p 1.37( 39.07%)d 1.13( 32.38%) 59. (0.00003) RY ( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00001) RY ( 8) F 2 s( 54.95%)p 0.18( 9.87%)d 0.64( 35.18%) 61. (0.00001) RY ( 9) F 2 s( 0.00%)p 1.00( 97.51%)d 0.03( 2.49%) 62. (0.00000) RY (10) F 2 s( 9.60%)p 1.50( 14.41%)d 7.91( 75.98%) 63. (0.00069) RY ( 1)Cl 3 s( 53.90%)p 0.59( 31.71%)d 0.27( 14.39%) 0.0000 0.0000 0.0097 0.7324 -0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0432 -0.5615 0.0000 0.0000 0.0000 0.0000 -0.3793 64. (0.00064) RY ( 2)Cl 3 s( 0.00%)p 1.00( 24.06%)d 3.16( 75.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 -0.4899 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.2732 0.8275 0.0001 -0.0001 0.0000 65. (0.00064) RY ( 3)Cl 3 s( 0.00%)p 1.00( 24.06%)d 3.16( 75.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0228 -0.4899 0.0000 0.0000 0.0000 0.0001 -0.0001 0.8275 0.2732 0.0000 66. (0.00033) RY ( 4)Cl 3 s( 0.00%)p 1.00( 66.46%)d 0.50( 33.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.8152 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.1927 0.5461 0.0001 0.0000 0.0000 67. (0.00033) RY ( 5)Cl 3 s( 0.00%)p 1.00( 66.46%)d 0.50( 33.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0065 0.8152 0.0000 0.0000 0.0000 0.0000 -0.0001 0.5461 -0.1927 0.0000 68. (0.00011) RY ( 6)Cl 3 s( 45.78%)p 1.11( 50.80%)d 0.07( 3.42%) 0.0000 0.0000 -0.0045 0.6551 0.1692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 0.7123 0.0000 0.0000 0.0000 0.0000 0.1850 69. (0.00002) RY ( 7)Cl 3 s( 10.77%)p 1.07( 11.50%)d 7.22( 77.73%) 70. (0.00002) RY ( 8)Cl 3 s( 0.00%)p 1.00( 9.53%)d 9.49( 90.47%) 71. (0.00002) RY ( 9)Cl 3 s( 0.00%)p 1.00( 9.53%)d 9.49( 90.47%) 72. (0.00000) RY (10)Cl 3 s( 89.58%)p 0.07( 6.42%)d 0.04( 3.99%) 73. (0.00069) RY ( 1)Cl 4 s( 53.90%)p 0.59( 31.71%)d 0.27( 14.39%) 0.0000 0.0000 0.0097 0.7324 -0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0432 0.5615 0.0000 0.0000 0.0000 0.0000 -0.3793 74. (0.00064) RY ( 2)Cl 4 s( 0.00%)p 1.00( 24.06%)d 3.16( 75.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.4899 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.2732 0.8275 0.0001 0.0001 0.0000 75. (0.00064) RY ( 3)Cl 4 s( 0.00%)p 1.00( 24.06%)d 3.16( 75.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0228 0.4899 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.8275 -0.2732 0.0000 76. (0.00033) RY ( 4)Cl 4 s( 0.00%)p 1.00( 66.46%)d 0.50( 33.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.8152 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.1927 -0.5461 -0.0001 0.0000 0.0000 77. (0.00033) RY ( 5)Cl 4 s( 0.00%)p 1.00( 66.46%)d 0.50( 33.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0065 0.8152 0.0000 0.0000 0.0000 0.0000 0.0001 -0.5461 -0.1927 0.0000 78. (0.00011) RY ( 6)Cl 4 s( 45.78%)p 1.11( 50.80%)d 0.07( 3.42%) 0.0000 0.0000 -0.0045 0.6551 0.1692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0249 -0.7123 0.0000 0.0000 0.0000 0.0000 0.1850 79. (0.00002) RY ( 7)Cl 4 s( 10.77%)p 1.07( 11.50%)d 7.22( 77.73%) 80. (0.00002) RY ( 8)Cl 4 s( 0.00%)p 1.00( 9.53%)d 9.49( 90.47%) 81. (0.00002) RY ( 9)Cl 4 s( 0.00%)p 1.00( 9.53%)d 9.49( 90.47%) 82. (0.00000) RY (10)Cl 4 s( 89.58%)p 0.07( 6.42%)d 0.04( 3.99%) 83. (0.00200) RY ( 1) F 5 s( 91.60%)p 0.09( 7.94%)d 0.01( 0.46%) 0.0000 0.0024 0.9568 -0.0225 -0.0025 -0.2439 0.0015 0.1409 0.0000 0.0000 0.0588 0.0000 0.0000 -0.0339 -0.0002 84. (0.00024) RY ( 2) F 5 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9957 0.0000 -0.0801 0.0462 0.0000 0.0000 85. (0.00010) RY ( 3) F 5 s( 15.32%)p 1.89( 28.99%)d 3.64( 55.70%) 86. (0.00009) RY ( 4) F 5 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 87. (0.00004) RY ( 5) F 5 s( 0.00%)p 1.00( 2.64%)d36.93( 97.36%) 88. (0.00003) RY ( 6) F 5 s( 28.55%)p 1.37( 39.07%)d 1.13( 32.38%) 89. (0.00003) RY ( 7) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 90. (0.00001) RY ( 8) F 5 s( 54.95%)p 0.18( 9.87%)d 0.64( 35.18%) 91. (0.00001) RY ( 9) F 5 s( 0.00%)p 1.00( 97.51%)d 0.03( 2.49%) 92. (0.00000) RY (10) F 5 s( 9.60%)p 1.50( 14.41%)d 7.91( 75.98%) 93. (0.00200) RY ( 1) F 6 s( 91.60%)p 0.09( 7.94%)d 0.01( 0.46%) 0.0000 0.0024 0.9568 -0.0225 0.0025 0.2440 0.0015 0.1408 0.0000 0.0000 -0.0588 0.0000 0.0000 -0.0340 -0.0002 94. (0.00024) RY ( 2) F 6 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9957 0.0000 0.0801 0.0463 0.0000 0.0000 95. (0.00010) RY ( 3) F 6 s( 15.32%)p 1.89( 28.99%)d 3.64( 55.70%) 96. (0.00009) RY ( 4) F 6 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 97. (0.00004) RY ( 5) F 6 s( 0.00%)p 1.00( 2.64%)d36.93( 97.36%) 98. (0.00003) RY ( 6) F 6 s( 28.55%)p 1.37( 39.07%)d 1.13( 32.38%) 99. (0.00003) RY ( 7) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 100. (0.00001) RY ( 8) F 6 s( 54.95%)p 0.18( 9.87%)d 0.64( 35.18%) 101. (0.00001) RY ( 9) F 6 s( 0.00%)p 1.00( 97.51%)d 0.03( 2.49%) 102. (0.00000) RY (10) F 6 s( 9.60%)p 1.50( 14.41%)d 7.91( 75.98%) 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) F 2 -- -- 0.3 270.0 -- -- -- -- 21. LP ( 3) F 2 -- -- 90.0 180.3 -- -- -- -- 23. LP ( 2)Cl 3 -- -- 93.3 179.8 -- -- -- -- 24. LP ( 3)Cl 3 -- -- 93.3 270.0 -- -- -- -- 26. LP ( 2)Cl 4 -- -- 86.7 37.1 -- -- -- -- 27. LP ( 3)Cl 4 -- -- 86.7 127.3 -- -- -- -- 29. LP ( 2) F 5 -- -- 179.7 150.0 -- -- -- -- 30. LP ( 3) F 5 -- -- 90.0 60.3 -- -- -- -- 32. LP ( 2) F 6 -- -- 0.3 30.0 -- -- -- -- 33. LP ( 3) F 6 -- -- 90.0 300.3 -- -- -- -- 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) F 2 42. BD*( 1) P 1- F 5 1.14 1.14 0.032 19. LP ( 1) F 2 43. BD*( 1) P 1- F 6 1.14 1.14 0.032 19. LP ( 1) F 2 45. RY ( 2) P 1 1.11 1.67 0.038 19. LP ( 1) F 2 49. RY ( 6) P 1 2.27 1.42 0.051 19. LP ( 1) F 2 51. RY ( 8) P 1 0.59 1.41 0.026 20. LP ( 2) F 2 40. BD*( 1) P 1-Cl 3 4.08 0.66 0.046 20. LP ( 2) F 2 41. BD*( 1) P 1-Cl 4 4.08 0.66 0.046 20. LP ( 2) F 2 46. RY ( 3) P 1 4.91 1.09 0.065 20. LP ( 2) F 2 48. RY ( 5) P 1 0.62 0.82 0.020 21. LP ( 3) F 2 42. BD*( 1) P 1- F 5 9.88 0.65 0.071 21. LP ( 3) F 2 43. BD*( 1) P 1- F 6 9.88 0.65 0.071 21. LP ( 3) F 2 44. RY ( 1) P 1 5.15 1.18 0.069 21. LP ( 3) F 2 50. RY ( 7) P 1 0.85 0.93 0.025 22. LP ( 1)Cl 3 41. BD*( 1) P 1-Cl 4 3.76 0.90 0.052 22. LP ( 1)Cl 3 48. RY ( 5) P 1 2.16 1.06 0.043 23. LP ( 2)Cl 3 42. BD*( 1) P 1- F 5 3.96 0.50 0.040 23. LP ( 2)Cl 3 43. BD*( 1) P 1- F 6 3.96 0.50 0.040 23. LP ( 2)Cl 3 47. RY ( 4) P 1 1.98 0.94 0.039 24. LP ( 3)Cl 3 39. BD*( 1) P 1- F 2 5.28 0.50 0.046 24. LP ( 3)Cl 3 42. BD*( 1) P 1- F 5 1.32 0.50 0.023 24. LP ( 3)Cl 3 43. BD*( 1) P 1- F 6 1.32 0.50 0.023 24. LP ( 3)Cl 3 46. RY ( 3) P 1 1.98 0.94 0.039 25. LP ( 1)Cl 4 40. BD*( 1) P 1-Cl 3 3.76 0.90 0.052 25. LP ( 1)Cl 4 48. RY ( 5) P 1 2.16 1.06 0.043 26. LP ( 2)Cl 4 39. BD*( 1) P 1- F 2 1.93 0.50 0.028 26. LP ( 2)Cl 4 42. BD*( 1) P 1- F 5 0.79 0.50 0.018 26. LP ( 2)Cl 4 43. BD*( 1) P 1- F 6 5.20 0.50 0.046 26. LP ( 2)Cl 4 46. RY ( 3) P 1 0.72 0.94 0.023 26. LP ( 2)Cl 4 47. RY ( 4) P 1 1.26 0.94 0.031 27. LP ( 3)Cl 4 39. BD*( 1) P 1- F 2 3.35 0.50 0.037 27. LP ( 3)Cl 4 42. BD*( 1) P 1- F 5 4.48 0.50 0.042 27. LP ( 3)Cl 4 46. RY ( 3) P 1 1.26 0.94 0.031 27. LP ( 3)Cl 4 47. RY ( 4) P 1 0.72 0.94 0.023 28. LP ( 1) F 5 39. BD*( 1) P 1- F 2 1.14 1.14 0.032 28. LP ( 1) F 5 43. BD*( 1) P 1- F 6 1.14 1.14 0.032 28. LP ( 1) F 5 44. RY ( 1) P 1 0.83 1.67 0.033 28. LP ( 1) F 5 49. RY ( 6) P 1 0.57 1.42 0.025 28. LP ( 1) F 5 50. RY ( 7) P 1 1.70 1.42 0.044 28. LP ( 1) F 5 51. RY ( 8) P 1 0.59 1.41 0.026 29. LP ( 2) F 5 40. BD*( 1) P 1-Cl 3 4.08 0.66 0.046 29. LP ( 2) F 5 41. BD*( 1) P 1-Cl 4 4.08 0.66 0.046 29. LP ( 2) F 5 46. RY ( 3) P 1 1.23 1.09 0.033 29. LP ( 2) F 5 47. RY ( 4) P 1 3.68 1.09 0.057 29. LP ( 2) F 5 48. RY ( 5) P 1 0.62 0.82 0.020 30. LP ( 3) F 5 39. BD*( 1) P 1- F 2 9.88 0.65 0.071 30. LP ( 3) F 5 43. BD*( 1) P 1- F 6 9.88 0.65 0.071 30. LP ( 3) F 5 44. RY ( 1) P 1 1.29 1.18 0.035 30. LP ( 3) F 5 45. RY ( 2) P 1 3.86 1.18 0.060 30. LP ( 3) F 5 49. RY ( 6) P 1 0.64 0.93 0.022 31. LP ( 1) F 6 39. BD*( 1) P 1- F 2 1.14 1.14 0.032 31. LP ( 1) F 6 42. BD*( 1) P 1- F 5 1.14 1.14 0.032 31. LP ( 1) F 6 44. RY ( 1) P 1 0.83 1.67 0.033 31. LP ( 1) F 6 49. RY ( 6) P 1 0.57 1.42 0.025 31. LP ( 1) F 6 50. RY ( 7) P 1 1.70 1.42 0.044 31. LP ( 1) F 6 51. RY ( 8) P 1 0.59 1.41 0.026 32. LP ( 2) F 6 40. BD*( 1) P 1-Cl 3 4.08 0.66 0.046 32. LP ( 2) F 6 41. BD*( 1) P 1-Cl 4 4.08 0.66 0.046 32. LP ( 2) F 6 46. RY ( 3) P 1 1.23 1.09 0.033 32. LP ( 2) F 6 47. RY ( 4) P 1 3.68 1.09 0.057 32. LP ( 2) F 6 48. RY ( 5) P 1 0.62 0.82 0.020 33. LP ( 3) F 6 39. BD*( 1) P 1- F 2 9.88 0.65 0.071 33. LP ( 3) F 6 42. BD*( 1) P 1- F 5 9.88 0.65 0.071 33. LP ( 3) F 6 44. RY ( 1) P 1 1.29 1.18 0.035 33. LP ( 3) F 6 45. RY ( 2) P 1 3.86 1.18 0.060 33. LP ( 3) F 6 49. RY ( 6) P 1 0.64 0.93 0.022 34. BD ( 1) P 1- F 2 40. BD*( 1) P 1-Cl 3 19.67 1.05 0.128 34. BD ( 1) P 1- F 2 41. BD*( 1) P 1-Cl 4 19.67 1.05 0.128 35. BD ( 1) P 1-Cl 3 39. BD*( 1) P 1- F 2 32.61 0.70 0.135 35. BD ( 1) P 1-Cl 3 40. BD*( 1) P 1-Cl 3 3.78 0.70 0.046 35. BD ( 1) P 1-Cl 3 41. BD*( 1) P 1-Cl 4 29.47 0.70 0.129 35. BD ( 1) P 1-Cl 3 42. BD*( 1) P 1- F 5 32.61 0.70 0.135 35. BD ( 1) P 1-Cl 3 43. BD*( 1) P 1- F 6 32.61 0.70 0.135 35. BD ( 1) P 1-Cl 3 51. RY ( 8) P 1 0.62 0.97 0.022 35. BD ( 1) P 1-Cl 3 53. RY ( 1) F 2 0.94 2.40 0.042 35. BD ( 1) P 1-Cl 3 69. RY ( 7)Cl 3 0.69 1.77 0.031 35. BD ( 1) P 1-Cl 3 79. RY ( 7)Cl 4 1.21 1.77 0.041 35. BD ( 1) P 1-Cl 3 83. RY ( 1) F 5 0.94 2.40 0.042 35. BD ( 1) P 1-Cl 3 93. RY ( 1) F 6 0.94 2.40 0.042 36. BD ( 1) P 1-Cl 4 39. BD*( 1) P 1- F 2 32.61 0.70 0.135 36. BD ( 1) P 1-Cl 4 40. BD*( 1) P 1-Cl 3 29.47 0.70 0.129 36. BD ( 1) P 1-Cl 4 41. BD*( 1) P 1-Cl 4 3.78 0.70 0.046 36. BD ( 1) P 1-Cl 4 42. BD*( 1) P 1- F 5 32.61 0.70 0.135 36. BD ( 1) P 1-Cl 4 43. BD*( 1) P 1- F 6 32.61 0.70 0.135 36. BD ( 1) P 1-Cl 4 51. RY ( 8) P 1 0.62 0.97 0.022 36. BD ( 1) P 1-Cl 4 53. RY ( 1) F 2 0.94 2.40 0.042 36. BD ( 1) P 1-Cl 4 69. RY ( 7)Cl 3 1.21 1.77 0.041 36. BD ( 1) P 1-Cl 4 79. RY ( 7)Cl 4 0.69 1.77 0.031 36. BD ( 1) P 1-Cl 4 83. RY ( 1) F 5 0.94 2.40 0.042 36. BD ( 1) P 1-Cl 4 93. RY ( 1) F 6 0.94 2.40 0.042 37. BD ( 1) P 1- F 5 40. BD*( 1) P 1-Cl 3 19.67 1.05 0.128 37. BD ( 1) P 1- F 5 41. BD*( 1) P 1-Cl 4 19.67 1.05 0.128 38. BD ( 1) P 1- F 6 40. BD*( 1) P 1-Cl 3 19.67 1.05 0.128 38. BD ( 1) P 1- F 6 41. BD*( 1) P 1-Cl 4 19.67 1.05 0.128 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F3PCl2) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -74.02000 2. CR ( 2) P 1 1.99999 -10.18307 3. CR ( 3) P 1 1.99999 -4.98494 4. CR ( 4) P 1 1.99999 -4.98494 5. CR ( 5) P 1 1.99999 -4.98081 6. CR ( 1) F 2 2.00000 -24.78411 7. CR ( 1)Cl 3 2.00000 -101.49023 8. CR ( 2)Cl 3 1.99999 -9.54733 9. CR ( 3)Cl 3 2.00000 -7.23305 10. CR ( 4)Cl 3 2.00000 -7.23305 11. CR ( 5)Cl 3 1.99999 -7.24203 12. CR ( 1)Cl 4 2.00000 -101.49023 13. CR ( 2)Cl 4 1.99999 -9.54733 14. CR ( 3)Cl 4 2.00000 -7.23305 15. CR ( 4)Cl 4 2.00000 -7.23305 16. CR ( 5)Cl 4 1.99999 -7.24203 17. CR ( 1) F 5 2.00000 -24.78411 18. CR ( 1) F 6 2.00000 -24.78411 19. LP ( 1) F 2 1.98522 -0.97844 49(v),42(v),43(v),45(v) 51(v) 20. LP ( 2) F 2 1.96659 -0.48929 46(v),40(v),41(v),48(v) 21. LP ( 3) F 2 1.90824 -0.48802 43(v),42(v),44(v),50(v) 22. LP ( 1)Cl 3 1.99160 -0.72968 41(v),48(v) 23. LP ( 2)Cl 3 1.96076 -0.34190 42(v),43(v),47(v) 24. LP ( 3)Cl 3 1.96076 -0.34190 39(v),46(v),42(v),43(v) 25. LP ( 1)Cl 4 1.99160 -0.72968 40(v),48(v) 26. LP ( 2)Cl 4 1.96076 -0.34190 43(v),39(v),47(v),42(v) 46(v) 27. LP ( 3)Cl 4 1.96076 -0.34190 42(v),39(v),46(v),47(v) 28. LP ( 1) F 5 1.98522 -0.97844 50(v),43(v),39(v),44(v) 51(v),49(v) 29. LP ( 2) F 5 1.96659 -0.48929 40(v),41(v),47(v),46(v) 48(v) 30. LP ( 3) F 5 1.90824 -0.48802 39(v),43(v),45(v),44(v) 49(v) 31. LP ( 1) F 6 1.98522 -0.97844 50(v),39(v),42(v),44(v) 51(v),49(v) 32. LP ( 2) F 6 1.96659 -0.48929 40(v),41(v),47(v),46(v) 48(v) 33. LP ( 3) F 6 1.90824 -0.48802 42(v),39(v),45(v),44(v) 49(v) 34. BD ( 1) P 1- F 2 1.94749 -0.88556 40(g),41(g) 35. BD ( 1) P 1-Cl 3 1.87560 -0.53706 39(g),42(g),43(g),41(g) 40(g),79(v),53(v),83(v) 93(v),69(g),51(g) 36. BD ( 1) P 1-Cl 4 1.87560 -0.53706 39(g),42(g),43(g),40(g) 41(g),69(v),53(v),83(v) 93(v),79(g),51(g) 37. BD ( 1) P 1- F 5 1.94749 -0.88556 40(g),41(g) 38. BD ( 1) P 1- F 6 1.94749 -0.88556 40(g),41(g) ------ non-Lewis ---------------------------------- 39. BD*( 1) P 1- F 2 0.19385 0.15975 40. BD*( 1) P 1-Cl 3 0.13536 0.16683 41. BD*( 1) P 1-Cl 4 0.13536 0.16683 42. BD*( 1) P 1- F 5 0.19385 0.15975 43. BD*( 1) P 1- F 6 0.19385 0.15975 44. RY ( 1) P 1 0.03819 0.68723 45. RY ( 2) P 1 0.03819 0.68723 46. RY ( 3) P 1 0.01722 0.60001 47. RY ( 4) P 1 0.01722 0.60001 48. RY ( 5) P 1 0.01045 0.33259 49. RY ( 6) P 1 0.00562 0.44452 50. RY ( 7) P 1 0.00562 0.44452 51. RY ( 8) P 1 0.00200 0.43554 52. RY ( 9) P 1 0.00001 3.22883 53. RY ( 1) F 2 0.00200 1.86187 54. RY ( 2) F 2 0.00024 1.32893 55. RY ( 3) F 2 0.00010 1.80707 56. RY ( 4) F 2 0.00009 1.84303 57. RY ( 5) F 2 0.00004 1.90465 58. RY ( 6) F 2 0.00003 2.25574 59. RY ( 7) F 2 0.00003 1.75759 60. RY ( 8) F 2 0.00001 2.71606 61. RY ( 9) F 2 0.00001 1.29603 62. RY (10) F 2 0.00000 2.81627 63. RY ( 1)Cl 3 0.00069 0.64607 64. RY ( 2)Cl 3 0.00064 0.81907 65. RY ( 3)Cl 3 0.00064 0.81907 66. RY ( 4)Cl 3 0.00033 0.55859 67. RY ( 5)Cl 3 0.00033 0.55859 68. RY ( 6)Cl 3 0.00011 0.62201 69. RY ( 7)Cl 3 0.00002 1.22867 70. RY ( 8)Cl 3 0.00002 0.82083 71. RY ( 9)Cl 3 0.00002 0.82083 72. RY (10)Cl 3 0.00000 3.88840 73. RY ( 1)Cl 4 0.00069 0.64607 74. RY ( 2)Cl 4 0.00064 0.81907 75. RY ( 3)Cl 4 0.00064 0.81907 76. RY ( 4)Cl 4 0.00033 0.55859 77. RY ( 5)Cl 4 0.00033 0.55859 78. RY ( 6)Cl 4 0.00011 0.62201 79. RY ( 7)Cl 4 0.00002 1.22867 80. RY ( 8)Cl 4 0.00002 0.82083 81. RY ( 9)Cl 4 0.00002 0.82083 82. RY (10)Cl 4 0.00000 3.88840 83. RY ( 1) F 5 0.00200 1.86187 84. RY ( 2) F 5 0.00024 1.32893 85. RY ( 3) F 5 0.00010 1.80707 86. RY ( 4) F 5 0.00009 1.84303 87. RY ( 5) F 5 0.00004 1.90465 88. RY ( 6) F 5 0.00003 2.25574 89. RY ( 7) F 5 0.00003 1.75759 90. RY ( 8) F 5 0.00001 2.71606 91. RY ( 9) F 5 0.00001 1.29603 92. RY (10) F 5 0.00000 2.81627 93. RY ( 1) F 6 0.00200 1.86187 94. RY ( 2) F 6 0.00024 1.32893 95. RY ( 3) F 6 0.00010 1.80707 96. RY ( 4) F 6 0.00009 1.84303 97. RY ( 5) F 6 0.00004 1.90465 98. RY ( 6) F 6 0.00003 2.25574 99. RY ( 7) F 6 0.00003 1.75759 100. RY ( 8) F 6 0.00001 2.71606 101. RY ( 9) F 6 0.00001 1.29603 102. RY (10) F 6 0.00000 2.81627 ------------------------------- Total Lewis 74.99996 ( 98.6842%) Valence non-Lewis 0.85227 ( 1.1214%) Rydberg non-Lewis 0.14777 ( 0.1944%) ------------------------------- 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*=1.16228, f(w)=0.66585 converged after 30 iterations Reference 2: rho*=1.32524, f(w)=0.83343 converged after 43 iterations Reference 3: rho*=1.32524, f(w)=0.83343 converged after 43 iterations Reference 4: rho*=1.16228, f(w)=0.66586 converged after 30 iterations Reference 5: rho*=1.16228, f(w)=0.66594 converged after 29 iterations Reference 6: rho*=1.00004, f(w)=0.85015 converged after 35 iterations Multi-ref( 6): D(W)=0.01768, F(W)=0.02598 converged after 132 iterations 1 reference structure has low weight (<35.0% of 12.4%); discarded Multi-ref( 5): D(W)=0.01768, F(W)=0.02598 converged after 214 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.22638 1.16228 0.06068 0.66585 0.88420 0.88420 2 0.16043 1.32524 0.08360 0.83343 0.93522 0.93522 3 0.16043 1.32524 0.08360 0.83343 0.93522 0.93522 4 0.22638 1.16228 0.06068 0.66586 0.88420 0.88420 5 0.22638 1.16228 0.06068 0.66594 0.88446 0.88446 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 1 1 1 0 2. F 1 3 0 0 0 0 3. Cl 1 0 3 0 0 0 4. Cl 1 0 0 3 0 0 5. F 1 0 0 0 3 0 6. F 0 0 0 0 0 4 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 17.61 2*(2) 17.61 ( P 1- F 5), P 1- F 6, F 5, ( F 6) 3*(2) 17.60 ( P 1- F 2), P 1- F 6, F 2, ( F 6) 4*(2) 11.89 ( P 1-Cl 3), P 1- F 6, Cl 3, ( F 6) 5*(2) 11.89 ( P 1-Cl 4), P 1- F 6, Cl 4, ( F 6) 6 (2) 0.82 P 1-Cl 3, ( P 1- F 5), (Cl 3), F 5 7 (2) 0.74 ( P 1- F 2), P 1-Cl 4, ( P 1- F 5), P 1- F 6, F 2, (Cl 4), F 5, ( F 6) 8 (2) 0.74 P 1- F 2, ( P 1-Cl 3), ( F 2), Cl 3 9 (2) 0.74 ( P 1-Cl 3), P 1- F 5, Cl 3, ( F 5) 10 (2) 0.74 P 1- F 2, ( P 1-Cl 4), ( F 2), Cl 4 11 (2) 0.74 ( P 1-Cl 4), P 1- F 5, Cl 4, ( F 5) 12 (2) 0.74 P 1- F 2, ( P 1-Cl 3), ( P 1- F 5), P 1- F 6, ( F 2), Cl 3, F 5, ( F 6) 13 (2) 0.74 ( P 1-Cl 3), ( P 1- F 5), P 1- F 6, P 1- F 6, Cl 3, F 5, ( F 6), ( F 6) 14 (2) 0.74 P 1- F 2, ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, ( F 2), Cl 4, F 5, ( F 6) 15 (2) 0.74 ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, P 1- F 6, Cl 4, F 5, ( F 6), ( F 6) 16 0.73 ( P 1- F 2), ( P 1-Cl 3), P 1- F 5, P 1- F 6, F 2, Cl 3, ( F 5), ( F 6) 17 0.73 ( P 1- F 2), ( P 1-Cl 4), P 1- F 5, P 1- F 6, F 2, Cl 4, ( F 5), ( F 6) 18 0.73 ( P 1- F 2), ( P 1-Cl 3), P 1- F 6, P 1- F 6, F 2, Cl 3, ( F 6), ( F 6) 19 0.73 ( P 1- F 2), ( P 1-Cl 4), P 1- F 6, P 1- F 6, F 2, Cl 4, ( F 6), ( F 6) 20 (2) 0.70 ( P 1- F 2), P 1-Cl 4, F 2, (Cl 4) 21 0.56 ( P 1- F 2), ( P 1- F 5), P 1- F 6, P 1- F 6, F 2, F 5, ( F 6), ( F 6) 22 0.56 ( P 1- F 2), P 1- F 5, F 2, ( F 5) 23 0.56 P 1- F 2, ( P 1- F 5), ( F 2), F 5 24 (2) 0.52 ( P 1- F 2), P 1-Cl 3, F 2, (Cl 3) 25 0.50 ( P 1- F 2), ( P 1-Cl 3), ( P 1- F 5), P 1- F 6, P 1, F 2, F 5, ( F 6) 26 0.50 ( P 1- F 2), ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, P 1, F 2, F 5, ( F 6) 27 0.50 ( P 1-Cl 3), ( P 1- F 5), P 1, F 5 28 0.50 ( P 1-Cl 4), ( P 1- F 5), P 1, F 5 29 0.50 ( P 1- F 2), ( P 1-Cl 3), P 1, F 2 30 0.50 ( P 1- F 2), ( P 1-Cl 4), P 1, F 2 31 (2) 0.46 ( P 1- F 2), P 1-Cl 3, ( P 1- F 5), P 1- F 6, F 2, (Cl 3), F 5, ( F 6) 32 (2) 0.39 P 1-Cl 4, ( P 1- F 5), (Cl 4), F 5 33 0.36 P 1- F 2, ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 6, ( F 2), Cl 3, Cl 4, ( F 6) 34 0.36 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1- F 6, Cl 3, Cl 4, ( F 5), ( F 6) 35 0.36 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 6, P 1- F 6, Cl 3, Cl 4, ( F 6), ( F 6) 36 0.26 ( P 1-Cl 3), ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, P 1, Cl 3, F 5, ( F 6) 37 0.26 ( P 1-Cl 3), ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, P 1, Cl 4, F 5, ( F 6) 38 0.26 ( P 1- F 2), ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 6, P 1, F 2, Cl 4, ( F 6) 39 0.26 ( P 1- F 2), ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 6, P 1, F 2, Cl 3, ( F 6) 40 0.26 ( P 1-Cl 3), ( P 1-Cl 4), P 1, Cl 3 41 0.26 ( P 1-Cl 3), ( P 1-Cl 4), P 1, Cl 4 42 0.26 ( P 1- F 2), ( P 1-Cl 3), P 1-Cl 4, P 1- F 6, F 2, Cl 3, (Cl 4), ( F 6) 43 0.22 P 1-Cl 3, ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, (Cl 3), Cl 4, F 5, ( F 6) 44 0.21 P 1-Cl 3, ( P 1-Cl 4), (Cl 3), Cl 4 45 0.19 ( P 1- F 2), ( P 1-Cl 3), P 1, Cl 3 46 0.19 ( P 1-Cl 3), ( P 1- F 5), P 1, Cl 3 47 0.19 ( P 1- F 2), ( P 1-Cl 4), P 1, Cl 4 48 0.19 ( P 1-Cl 4), ( P 1- F 5), P 1, Cl 4 49 0.19 ( P 1- F 2), ( P 1-Cl 3), ( P 1- F 5), P 1- F 6, P 1, F 2, Cl 3, ( F 6) 50 0.19 ( P 1- F 2), ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, P 1, F 2, Cl 4, ( F 6) 51 0.19 ( P 1- F 2), ( P 1-Cl 3), P 1, F 2, Cl 3, ( F 6) 52 0.19 ( P 1- F 2), ( P 1-Cl 4), P 1, F 2, Cl 4, ( F 6) 53 0.18 ( P 1- F 2), ( P 1-Cl 3), ( P 1- F 5), P 1- F 6, P 1, Cl 3, F 5, ( F 6) 54 0.18 ( P 1-Cl 3), ( P 1- F 5), P 1, Cl 3, F 5, ( F 6) 55 0.18 ( P 1- F 2), ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, P 1, Cl 4, F 5, ( F 6) 56 0.18 ( P 1-Cl 4), ( P 1- F 5), P 1, Cl 4, F 5, ( F 6) 57 0.16 ( P 1-Cl 3), P 1-Cl 4, Cl 3, (Cl 4) 58 0.15 ( P 1-Cl 3), P 1-Cl 4, ( P 1- F 5), P 1- F 6, Cl 3, (Cl 4), F 5, ( F 6) 59 0.12 ( P 1- F 2), P 1-Cl 3, ( P 1-Cl 4), P 1- F 6, F 2, (Cl 3), Cl 4, ( F 6) 60-62 0.29 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0702 0.7533 0.7998 0.8004 0.7533 0.7529 c --- 0.2330 0.4562 0.4563 0.2330 0.2329 i --- 0.5203 0.3436 0.3441 0.5203 0.5200 2. F t 0.7533 3.2385 0.0000 0.0000 0.0000 0.0000 c 0.2330 --- 0.0000 0.0000 0.0000 0.0000 i 0.5203 --- 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.7998 0.0000 3.1775 0.0000 0.0000 0.0000 c 0.4562 0.0000 --- 0.0000 0.0000 0.0000 i 0.3436 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 0.8004 0.0000 0.0000 3.1770 0.0000 0.0000 c 0.4563 0.0000 0.0000 --- 0.0000 0.0000 i 0.3441 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.7533 0.0000 0.0000 0.0000 3.2383 0.0000 c 0.2330 0.0000 0.0000 0.0000 --- 0.0000 i 0.5203 0.0000 0.0000 0.0000 --- 0.0000 6. F t 0.7529 0.0000 0.0000 0.0000 0.0000 3.2389 c 0.2329 0.0000 0.0000 0.0000 0.0000 --- i 0.5200 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8596 1.6113 2.2483 2. F 0.7533 0.2330 0.5203 3. Cl 0.7998 0.4562 0.3436 4. Cl 0.8004 0.4563 0.3441 5. F 0.7533 0.2330 0.5203 6. F 0.7529 0.2329 0.5200 $NRTSTR STR ! Wgt = 17.61% 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 STR ! Wgt = 17.61% 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 = 17.60% 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 = 11.89% 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 = 11.89% 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 $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-13362/402313/Gau-27759.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl2F3 (eee) 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= -1561.34407027 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 (eee)\\0,1\P\F,1,1.578997\Cl,1,2.099313,2,90.\Cl,1,2.099313, 2,90.,3,180.,0\F,1,1.57899767,2,120.0000069,3,-90.,0\F,1,1.57899767,2, 120.0000069,3,90.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-1561.3440 703\RMSD=1.512e-09\Dipole=0.,0.,0.\Quadrupole=-2.0392738,1.0196369,1.0 196369,0.,0.,0.\PG=C03H [O(P1),C3(Cl1.Cl1),SGH(F3)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 51.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:55:13 2019.