Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402312/Gau-27583.inp" -scrdir="/scratch/webmo-13362/402312/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27584. 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; -------------- PCl3F2 (ax,eq) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.05218 B2 1.61163 B3 2.14237 B4 1.58794 B5 2.05218 A1 89.43421 A2 92.20323 A3 119.53988 A4 120.85327 D1 -177.10965 D2 -88.00762 D3 89.00287 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 2.052180 3 9 0 1.611553 0.000000 0.015914 4 17 0 -2.138066 0.107949 -0.082362 5 9 0 0.048031 1.380695 -0.782902 6 17 0 0.030659 -1.761496 -1.052442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.052180 0.000000 3 F 1.611632 2.596821 0.000000 4 Cl 2.142373 3.023119 3.752460 0.000000 5 F 1.587943 3.153778 2.233614 2.624817 0.000000 6 Cl 2.052180 3.569662 2.596821 3.023119 3.153778 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group CS[SG(ClF2P),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.245991 0.216574 0.000000 2 17 0 -0.274057 -0.795865 -1.784831 3 9 0 -1.857575 0.228991 0.000000 4 17 0 1.893677 0.324204 0.000000 5 9 0 -0.274057 1.804269 0.000000 6 17 0 -0.274057 -0.795865 1.784831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6210189 1.5238727 1.1871294 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 613.1407472439 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 106 RedAO= T EigKep= 5.49D-03 NBF= 69 37 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 69 37 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') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24272706. 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) = -1921.68614409 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59345-101.59345-101.55557 -77.35773 -24.76925 Alpha occ. eigenvalues -- -24.73107 -9.51304 -9.51303 -9.47503 -7.27664 Alpha occ. eigenvalues -- -7.27662 -7.26765 -7.26764 -7.26594 -7.26594 Alpha occ. eigenvalues -- -7.23827 -7.22905 -7.22901 -6.79762 -4.96217 Alpha occ. eigenvalues -- -4.96150 -4.95987 -1.28456 -1.22595 -0.92301 Alpha occ. eigenvalues -- -0.88315 -0.83718 -0.68254 -0.57300 -0.55659 Alpha occ. eigenvalues -- -0.54963 -0.49257 -0.47943 -0.44832 -0.44782 Alpha occ. eigenvalues -- -0.39829 -0.39444 -0.37553 -0.36799 -0.36152 Alpha occ. eigenvalues -- -0.32941 -0.32284 Alpha virt. eigenvalues -- -0.12206 -0.01739 -0.01196 0.07375 0.22135 Alpha virt. eigenvalues -- 0.23456 0.27990 0.29939 0.34176 0.35870 Alpha virt. eigenvalues -- 0.39151 0.40916 0.41804 0.43796 0.46905 Alpha virt. eigenvalues -- 0.47331 0.48423 0.49213 0.51436 0.53921 Alpha virt. eigenvalues -- 0.54359 0.60400 0.62698 0.63666 0.77011 Alpha virt. eigenvalues -- 0.81822 0.81954 0.82059 0.82865 0.84864 Alpha virt. eigenvalues -- 0.85567 0.86369 0.89060 0.89586 0.91414 Alpha virt. eigenvalues -- 0.92234 0.96331 1.12922 1.13806 1.16243 Alpha virt. eigenvalues -- 1.20089 1.25216 1.28434 1.31384 1.39256 Alpha virt. eigenvalues -- 1.41477 1.69534 1.74440 1.76631 1.79670 Alpha virt. eigenvalues -- 1.83390 1.87482 1.90621 1.98011 1.98641 Alpha virt. eigenvalues -- 2.01601 2.62746 2.78626 3.39090 4.17565 Alpha virt. eigenvalues -- 4.20937 4.21443 4.36635 4.54239 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59345-101.59345-101.55557 -77.35773 -24.76925 1 1 P 1S 0.00000 0.00000 0.00000 0.99626 0.00001 2 2S -0.00002 0.00000 -0.00001 0.01415 0.00001 3 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 6 3S 0.00006 0.00000 -0.00006 -0.02695 0.00015 7 3PX 0.00003 0.00000 0.00006 -0.00001 0.00006 8 3PY -0.00005 0.00000 -0.00001 0.00007 0.00067 9 3PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 10 4S -0.00016 0.00000 -0.00006 0.00408 -0.00211 11 4PX 0.00012 0.00000 -0.00004 0.00074 -0.00007 12 4PY 0.00006 0.00000 -0.00005 -0.00034 -0.00109 13 4PZ 0.00000 0.00013 0.00000 0.00000 0.00000 14 5XX -0.00006 0.00000 0.00010 0.00937 0.00004 15 5YY 0.00000 0.00000 -0.00002 0.00943 0.00077 16 5ZZ 0.00005 0.00000 0.00001 0.00941 0.00007 17 5XY 0.00000 0.00000 0.00001 0.00001 -0.00005 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 20 2 Cl 1S 0.70428 0.70428 0.00002 0.00000 0.00000 21 2S 0.01073 0.01072 0.00000 0.00001 -0.00001 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00002 0.00002 0.00000 0.00000 0.00000 24 2PZ 0.00003 0.00003 0.00000 -0.00001 -0.00001 25 3S -0.01488 -0.01488 0.00003 0.00011 -0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00002 -0.00002 -0.00001 0.00007 -0.00002 28 3PZ -0.00002 -0.00004 -0.00001 0.00017 0.00007 29 4S 0.00116 0.00123 -0.00006 -0.00042 0.00030 30 4PX -0.00001 0.00001 -0.00003 -0.00008 0.00001 31 4PY 0.00002 0.00003 0.00000 0.00006 0.00030 32 4PZ 0.00003 0.00007 -0.00002 -0.00007 0.00004 33 5XX 0.00535 0.00533 -0.00001 0.00002 -0.00002 34 5YY 0.00535 0.00533 0.00000 0.00005 0.00004 35 5ZZ 0.00534 0.00532 0.00000 0.00008 0.00000 36 5XY 0.00000 0.00000 -0.00001 -0.00001 0.00000 37 5XZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 38 5YZ -0.00001 -0.00001 0.00000 0.00006 0.00006 39 3 F 1S -0.00002 0.00000 0.00000 -0.00002 -0.00002 40 2S -0.00011 0.00000 0.00000 -0.00014 -0.00021 41 2PX -0.00002 0.00000 0.00000 -0.00009 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 44 3S 0.00035 0.00000 0.00001 0.00083 0.00093 45 3PX 0.00006 0.00000 0.00000 0.00028 0.00005 46 3PY 0.00001 0.00000 0.00001 0.00003 -0.00003 47 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 48 4XX -0.00007 0.00000 -0.00002 -0.00033 -0.00022 49 4YY -0.00010 0.00000 0.00000 -0.00006 -0.00026 50 4ZZ -0.00010 0.00000 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-0.00468 0.00000 0.00000 0.00000 102 5YY 0.00000 -0.00265 0.00000 0.00000 0.00000 103 5ZZ 0.00000 -0.00275 0.00000 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5XX 0.00184 102 5YY 0.00020 0.00179 103 5ZZ -0.00034 0.00000 0.00519 104 5XY 0.00000 0.00000 0.00000 0.00047 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00136 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 5YZ 0.00348 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98971 3 2PX 1.98925 4 2PY 1.98886 5 2PZ 1.98926 6 3S 1.17172 7 3PX 0.67322 8 3PY 0.60212 9 3PZ 0.71044 10 4S 0.11913 11 4PX 0.08467 12 4PY 0.16654 13 4PZ 0.13935 14 5XX 0.10864 15 5YY 0.05000 16 5ZZ 0.06786 17 5XY 0.06242 18 5XZ 0.05371 19 5YZ 0.08791 20 2 Cl 1S 1.99865 21 2S 1.98841 22 2PX 1.99263 23 2PY 1.99122 24 2PZ 1.98938 25 3S 1.47770 26 3PX 1.35538 27 3PY 1.21636 28 3PZ 1.04700 29 4S 0.53950 30 4PX 0.60953 31 4PY 0.53208 32 4PZ 0.36055 33 5XX -0.02363 34 5YY -0.01376 35 5ZZ 0.00557 36 5XY 0.00097 37 5XZ 0.00276 38 5YZ 0.00893 39 3 F 1S 1.99295 40 2S 0.95789 41 2PX 0.97277 42 2PY 1.16697 43 2PZ 1.17011 44 3S 0.93017 45 3PX 0.56820 46 3PY 0.74426 47 3PZ 0.74787 48 4XX 0.04242 49 4YY 0.01140 50 4ZZ 0.01148 51 4XY 0.00340 52 4XZ 0.00361 53 4YZ 0.00043 54 4 Cl 1S 1.99865 55 2S 1.98829 56 2PX 1.98874 57 2PY 1.99229 58 2PZ 1.99231 59 3S 1.46819 60 3PX 0.98812 61 3PY 1.30968 62 3PZ 1.31393 63 4S 0.55871 64 4PX 0.34747 65 4PY 0.64497 66 4PZ 0.64822 67 5XX 0.01371 68 5YY -0.02231 69 5ZZ -0.02181 70 5XY 0.00263 71 5XZ 0.00252 72 5YZ 0.00028 73 5 F 1S 1.99305 74 2S 0.96397 75 2PX 1.19760 76 2PY 0.97617 77 2PZ 1.12870 78 3S 0.92386 79 3PX 0.72954 80 3PY 0.55405 81 3PZ 0.70732 82 4XX 0.01042 83 4YY 0.04459 84 4ZZ 0.01222 85 4XY 0.00360 86 4XZ 0.00018 87 4YZ 0.00435 88 6 Cl 1S 1.99865 89 2S 1.98841 90 2PX 1.99263 91 2PY 1.99122 92 2PZ 1.98938 93 3S 1.47770 94 3PX 1.35538 95 3PY 1.21636 96 3PZ 1.04700 97 4S 0.53950 98 4PX 0.60953 99 4PY 0.53208 100 4PZ 0.36055 101 5XX -0.02363 102 5YY -0.01376 103 5ZZ 0.00557 104 5XY 0.00097 105 5XZ 0.00276 106 5YZ 0.00893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.835034 0.218489 0.260041 0.220025 0.301282 0.218489 2 Cl 0.218489 17.031769 -0.043360 -0.081894 -0.013691 -0.032056 3 F 0.260041 -0.043360 9.186947 0.000693 -0.037037 -0.043360 4 Cl 0.220025 -0.081894 0.000693 17.201775 -0.044117 -0.081894 5 F 0.301282 -0.013691 -0.037037 -0.044117 9.056871 -0.013691 6 Cl 0.218489 -0.032056 -0.043360 -0.081894 -0.013691 17.031769 Mulliken charges: 1 1 P 0.946640 2 Cl -0.079256 3 F -0.323923 4 Cl -0.214588 5 F -0.249616 6 Cl -0.079256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.946640 2 Cl -0.079256 3 F -0.323923 4 Cl -0.214588 5 F -0.249616 6 Cl -0.079256 Electronic spatial extent (au): = 1057.5516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3958 Y= -0.5247 Z= 0.0000 Tot= 0.6572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0676 YY= -60.0059 ZZ= -57.8827 XY= -0.2294 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4155 YY= 0.6462 ZZ= 2.7694 XY= -0.2294 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7564 YYY= 7.3608 ZZZ= 0.0000 XYY= -4.8943 XXY= 2.8656 XXZ= 0.0000 XZZ= -5.2561 YZZ= 0.0902 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.1298 YYYY= -260.5033 ZZZZ= -503.2577 XXXY= -24.2110 XXXZ= 0.0000 YYYX= -25.0538 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.0099 XXZZ= -166.9356 YYZZ= -123.8484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.6771 N-N= 6.131407472439D+02 E-N=-5.792593224426D+03 KE= 1.915017156750D+03 Symmetry A' KE= 1.366653191824D+03 Symmetry A" KE= 5.483639649260D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.593451 136.906622 2 O -101.593450 136.906754 3 O -101.555569 136.906686 4 O -77.357727 106.047820 5 O -24.769254 37.079286 6 O -24.731068 37.078158 7 O -9.513038 21.543759 8 O -9.513035 21.544332 9 O -9.475032 21.544324 10 O -7.276636 20.533029 11 O -7.276617 20.536197 12 O -7.267654 20.550206 13 O -7.267644 20.551776 14 O -7.265940 20.551855 15 O -7.265938 20.552049 16 O -7.238275 20.535597 17 O -7.229051 20.551712 18 O -7.229011 20.551283 19 O -6.797624 15.707152 20 O -4.962168 14.720915 21 O -4.961502 14.726643 22 O -4.959866 14.722157 23 O -1.284563 3.568383 24 O -1.225953 3.843157 25 O -0.923012 2.760496 26 O -0.883146 3.036396 27 O -0.837184 3.160270 28 O -0.682538 3.193933 29 O -0.573003 2.943755 30 O -0.556592 2.757547 31 O -0.549629 2.506210 32 O -0.492569 2.858424 33 O -0.479427 3.006305 34 O -0.448317 2.647771 35 O -0.447816 3.070509 36 O -0.398291 2.564858 37 O -0.394439 2.563345 38 O -0.375530 2.485315 39 O -0.367989 2.546719 40 O -0.361521 2.521757 41 O -0.329413 2.535378 42 O -0.322843 2.589740 43 V -0.122061 3.439875 44 V -0.017390 2.958601 45 V -0.011964 2.610257 46 V 0.073751 3.091178 47 V 0.221353 1.741985 48 V 0.234563 1.881262 49 V 0.279904 2.038034 50 V 0.299390 2.527028 51 V 0.341761 2.340539 52 V 0.358703 2.466919 53 V 0.391512 2.895123 54 V 0.409158 2.561245 55 V 0.418038 2.602544 56 V 0.437957 2.510581 57 V 0.469053 2.610861 58 V 0.473306 2.774057 59 V 0.484227 2.143899 60 V 0.492128 2.499980 61 V 0.514361 2.514871 62 V 0.539211 2.140191 63 V 0.543592 2.368743 64 V 0.604002 2.570586 65 V 0.626975 2.926573 66 V 0.636660 2.982353 67 V 0.770110 3.069468 68 V 0.818220 2.629961 69 V 0.819535 2.642518 70 V 0.820586 2.637805 71 V 0.828652 2.747340 72 V 0.848642 2.699996 73 V 0.855667 2.743639 74 V 0.863685 2.757803 75 V 0.890597 2.757360 76 V 0.895861 2.739869 77 V 0.914142 2.859540 78 V 0.922341 2.772119 79 V 0.963311 2.899128 80 V 1.129222 2.914102 81 V 1.138061 4.173121 82 V 1.162429 3.235986 83 V 1.200890 4.108975 84 V 1.252159 3.170585 85 V 1.284341 4.438748 86 V 1.313845 4.272986 87 V 1.392556 4.318452 88 V 1.414771 4.432746 89 V 1.695337 3.132988 90 V 1.744399 3.219069 91 V 1.766313 2.825226 92 V 1.796701 2.905374 93 V 1.833904 2.887288 94 V 1.874821 3.342228 95 V 1.906208 3.229535 96 V 1.980106 3.363656 97 V 1.986413 3.359504 98 V 2.016014 3.578627 99 V 2.627459 6.137836 100 V 2.786261 5.715295 101 V 3.390899 10.229805 102 V 4.175647 14.383911 103 V 4.209368 14.858113 104 V 4.214432 14.409283 105 V 4.366349 12.833056 106 V 4.542388 13.307668 Total kinetic energy from orbitals= 1.915017156750D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402312/Gau-27584.EIn" output file "/scratch/webmo-13362/402312/Gau-27584.EOu" message file "/scratch/webmo-13362/402312/Gau-27584.EMs" fchk file "/scratch/webmo-13362/402312/Gau-27584.EFC" mat. el file "/scratch/webmo-13362/402312/Gau-27584.EUF" Writing Wrt12E file "/scratch/webmo-13362/402312/Gau-27584.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 5671 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: PCl3F2 (ax,eq) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -74.75568 2 P 1 s Cor( 2s) 1.99999 -9.39945 3 P 1 s Val( 3s) 1.07949 -0.49137 4 P 1 s Ryd( 4s) 0.00270 0.37493 5 P 1 s Ryd( 5s) 0.00002 3.35686 6 P 1 px Cor( 2p) 1.99999 -4.95983 7 P 1 px Val( 3p) 0.62935 -0.14078 8 P 1 px Ryd( 4p) 0.01416 0.35468 9 P 1 py Cor( 2p) 1.99999 -4.96213 10 P 1 py Val( 3p) 0.57150 -0.16265 11 P 1 py Ryd( 4p) 0.01577 0.32263 12 P 1 pz Cor( 2p) 1.99999 -4.96146 13 P 1 pz Val( 3p) 0.73765 -0.22799 14 P 1 pz Ryd( 4p) 0.01763 0.28830 15 P 1 dxy Ryd( 3d) 0.01732 0.62835 16 P 1 dxz Ryd( 3d) 0.01686 0.58023 17 P 1 dyz Ryd( 3d) 0.02857 0.66455 18 P 1 dx2y2 Ryd( 3d) 0.03135 0.89973 19 P 1 dz2 Ryd( 3d) 0.02890 0.72916 20 Cl 2 s Cor( 1s) 2.00000 -101.52297 21 Cl 2 s Cor( 2s) 1.99999 -9.58306 22 Cl 2 s Val( 3s) 1.90233 -0.80152 23 Cl 2 s Ryd( 4s) 0.00182 0.64135 24 Cl 2 s Ryd( 5s) 0.00002 4.20233 25 Cl 2 px Cor( 2p) 2.00000 -7.26593 26 Cl 2 px Val( 3p) 1.96797 -0.36492 27 Cl 2 px Ryd( 4p) 0.00068 0.49122 28 Cl 2 py Cor( 2p) 1.99999 -7.26970 29 Cl 2 py Val( 3p) 1.79149 -0.36657 30 Cl 2 py Ryd( 4p) 0.00043 0.49237 31 Cl 2 pz Cor( 2p) 1.99999 -7.27455 32 Cl 2 pz Val( 3p) 1.52882 -0.36694 33 Cl 2 pz Ryd( 4p) 0.00114 0.49463 34 Cl 2 dxy Ryd( 3d) 0.00049 0.82741 35 Cl 2 dxz Ryd( 3d) 0.00145 0.84398 36 Cl 2 dyz Ryd( 3d) 0.00408 0.90944 37 Cl 2 dx2y2 Ryd( 3d) 0.00091 0.84043 38 Cl 2 dz2 Ryd( 3d) 0.00398 0.90161 39 F 3 s Cor( 1s) 2.00000 -24.73096 40 F 3 s Val( 2s) 1.90312 -1.11193 41 F 3 s Ryd( 3s) 0.00190 1.77621 42 F 3 s Ryd( 4s) 0.00016 3.87230 43 F 3 px Val( 2p) 1.75263 -0.48053 44 F 3 px Ryd( 3p) 0.00031 1.86901 45 F 3 py Val( 2p) 1.94487 -0.44189 46 F 3 py Ryd( 3p) 0.00037 1.29105 47 F 3 pz Val( 2p) 1.95336 -0.44335 48 F 3 pz Ryd( 3p) 0.00029 1.28765 49 F 3 dxy Ryd( 3d) 0.00237 1.89322 50 F 3 dxz Ryd( 3d) 0.00243 1.88555 51 F 3 dyz Ryd( 3d) 0.00008 1.81425 52 F 3 dx2y2 Ryd( 3d) 0.00330 2.16849 53 F 3 dz2 Ryd( 3d) 0.00108 1.93247 54 Cl 4 s Cor( 1s) 2.00000 -101.47131 55 Cl 4 s Cor( 2s) 1.99999 -9.55889 56 Cl 4 s Val( 3s) 1.92017 -0.77403 57 Cl 4 s Ryd( 4s) 0.00113 0.63485 58 Cl 4 s Ryd( 5s) 0.00001 4.22643 59 Cl 4 px Cor( 2p) 1.99999 -7.23823 60 Cl 4 px Val( 3p) 1.44589 -0.33306 61 Cl 4 px Ryd( 4p) 0.00110 0.55009 62 Cl 4 py Cor( 2p) 2.00000 -7.22907 63 Cl 4 py Val( 3p) 1.95716 -0.33667 64 Cl 4 py Ryd( 4p) 0.00051 0.48862 65 Cl 4 pz Cor( 2p) 2.00000 -7.22899 66 Cl 4 pz Val( 3p) 1.96674 -0.33775 67 Cl 4 pz Ryd( 4p) 0.00047 0.49544 68 Cl 4 dxy Ryd( 3d) 0.00146 0.86492 69 Cl 4 dxz Ryd( 3d) 0.00136 0.86479 70 Cl 4 dyz Ryd( 3d) 0.00010 0.86084 71 Cl 4 dx2y2 Ryd( 3d) 0.00426 0.94361 72 Cl 4 dz2 Ryd( 3d) 0.00149 0.88835 73 F 5 s Cor( 1s) 2.00000 -24.76918 74 F 5 s Val( 2s) 1.89870 -1.14421 75 F 5 s Ryd( 3s) 0.00167 1.77614 76 F 5 s Ryd( 4s) 0.00007 3.97597 77 F 5 px Val( 2p) 1.96279 -0.47166 78 F 5 px Ryd( 3p) 0.00047 1.31947 79 F 5 py Val( 2p) 1.75054 -0.51658 80 F 5 py Ryd( 3p) 0.00026 1.73500 81 F 5 pz Val( 2p) 1.90492 -0.47186 82 F 5 pz Ryd( 3p) 0.00011 1.33808 83 F 5 dxy Ryd( 3d) 0.00252 1.88082 84 F 5 dxz Ryd( 3d) 0.00004 1.76960 85 F 5 dyz Ryd( 3d) 0.00270 1.86573 86 F 5 dx2y2 Ryd( 3d) 0.00361 2.17177 87 F 5 dz2 Ryd( 3d) 0.00107 1.93160 88 Cl 6 s Cor( 1s) 2.00000 -101.52297 89 Cl 6 s Cor( 2s) 1.99999 -9.58306 90 Cl 6 s Val( 3s) 1.90233 -0.80152 91 Cl 6 s Ryd( 4s) 0.00182 0.64135 92 Cl 6 s Ryd( 5s) 0.00002 4.20233 93 Cl 6 px Cor( 2p) 2.00000 -7.26593 94 Cl 6 px Val( 3p) 1.96797 -0.36492 95 Cl 6 px Ryd( 4p) 0.00068 0.49122 96 Cl 6 py Cor( 2p) 1.99999 -7.26970 97 Cl 6 py Val( 3p) 1.79149 -0.36657 98 Cl 6 py Ryd( 4p) 0.00043 0.49237 99 Cl 6 pz Cor( 2p) 1.99999 -7.27455 100 Cl 6 pz Val( 3p) 1.52882 -0.36694 101 Cl 6 pz Ryd( 4p) 0.00114 0.49463 102 Cl 6 dxy Ryd( 3d) 0.00049 0.82741 103 Cl 6 dxz Ryd( 3d) 0.00145 0.84398 104 Cl 6 dyz Ryd( 3d) 0.00408 0.90944 105 Cl 6 dx2y2 Ryd( 3d) 0.00091 0.84043 106 Cl 6 dz2 Ryd( 3d) 0.00398 0.90161 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 1.80876 9.99996 3.01799 0.17329 13.19124 Cl 2 -0.20560 9.99998 7.19061 0.01502 17.20560 F 3 -0.56626 2.00000 7.55397 0.01229 9.56626 Cl 4 -0.30182 9.99998 7.28995 0.01189 17.30182 F 5 -0.52947 2.00000 7.51695 0.01252 9.52947 Cl 6 -0.20560 9.99998 7.19061 0.01502 17.20560 ==================================================================== * Total * 0.00000 43.99989 39.76010 0.24001 84.00000 Natural Population --------------------------------------------------------- Core 43.99989 ( 99.9998% of 44) Valence 39.76010 ( 99.4002% of 40) Natural Minimal Basis 83.75999 ( 99.7143% of 84) Natural Rydberg Basis 0.24001 ( 0.2857% of 84) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.08)3p( 1.94)3d( 0.12)4p( 0.05) Cl 2 [core]3s( 1.90)3p( 5.29)3d( 0.01) F 3 [core]2s( 1.90)2p( 5.65)3d( 0.01) Cl 4 [core]3s( 1.92)3p( 5.37)3d( 0.01) F 5 [core]2s( 1.90)2p( 5.62)3d( 0.01) Cl 6 [core]3s( 1.90)3p( 5.29)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 82.47023 1.52977 22 4 0 16 1 5 2 2 1.86 82.95474 1.04526 22 5 0 15 0 5 3 2 1.75 82.95474 1.04526 22 5 0 15 0 5 4 2 1.68 82.95474 1.04526 22 5 0 15 0 5 5 2 1.67 82.59767 1.40233 22 3 0 17 0 4 6 2 1.60 82.59767 1.40233 22 3 0 17 0 4 7 2 1.42 82.59767 1.40233 22 3 0 17 0 4 8 2 1.86 82.95474 1.04526 22 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 43.99989 (100.000% of 44) Valence Lewis 38.95485 ( 97.387% of 40) ================== ============================= Total Lewis 82.95474 ( 98.756% of 84) ----------------------------------------------------- Valence non-Lewis 0.87879 ( 1.046% of 84) Rydberg non-Lewis 0.16648 ( 0.198% of 84) ================== ============================= Total non-Lewis 1.04526 ( 1.244% of 84) ------------------------------------------------------- (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)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. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (2.00000) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)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 19. (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 20. (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 21. (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 22. (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 23. (1.98673) LP ( 1)Cl 2 s( 86.11%)p 0.16( 13.89%)d 0.00( 0.00%) 0.0000 0.0000 0.9279 -0.0002 0.0007 0.0000 0.0986 0.0003 0.0000 -0.1873 0.0033 0.0000 -0.3067 0.0063 0.0009 0.0017 -0.0053 0.0009 -0.0037 24. (1.96919) LP ( 2)Cl 2 s( 0.98%)p99.99( 98.97%)d 0.05( 0.05%) 0.0000 0.0000 0.0989 -0.0001 0.0000 0.0000 -0.9945 -0.0077 0.0000 -0.0255 -0.0007 0.0000 -0.0048 -0.0010 -0.0108 -0.0195 0.0000 -0.0007 0.0011 25. (1.90789) LP ( 3)Cl 2 s( 0.03%)p99.99( 99.88%)d 3.45( 0.10%) 0.0000 0.0000 0.0166 0.0014 -0.0002 0.0000 -0.0183 -0.0003 0.0000 0.8718 0.0072 0.0000 -0.4882 -0.0031 0.0005 -0.0009 0.0164 -0.0134 -0.0225 26. (1.98267) LP ( 1) F 3 s( 73.96%)p 0.35( 26.02%)d 0.00( 0.02%) 0.0000 0.8600 -0.0041 -0.0010 -0.5091 0.0050 -0.0325 0.0003 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0109 0.0062 27. (1.95574) 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 0.0000 0.0000 0.9994 0.0033 0.0000 0.0348 -0.0002 0.0000 0.0000 28. (1.94715) LP ( 3) F 3 s( 0.09%)p99.99( 99.79%)d 1.35( 0.12%) 0.0000 0.0297 -0.0003 -0.0003 -0.0138 -0.0003 0.9989 0.0008 0.0000 0.0000 0.0344 0.0000 0.0000 0.0013 0.0013 29. (1.98609) LP ( 1)Cl 4 s( 88.87%)p 0.13( 11.13%)d 0.00( 0.00%) 0.0000 0.0000 0.9427 -0.0005 0.0006 0.0000 0.3316 -0.0067 0.0000 -0.0359 -0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0037 0.0022 30. (1.96779) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0088 0.0000 -0.0214 -0.0008 0.0000 0.0000 31. (1.95936) LP ( 3)Cl 4 s( 0.24%)p99.99( 99.71%)d 0.19( 0.05%) 0.0000 0.0000 0.0494 -0.0007 0.0000 0.0000 -0.0323 0.0009 0.0000 0.9980 0.0056 0.0000 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0035 0.0014 32. (1.98393) LP ( 1) F 5 s( 72.14%)p 0.39( 27.84%)d 0.00( 0.02%) 0.0000 0.8494 -0.0029 -0.0015 0.0977 -0.0001 0.5185 -0.0055 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0111 0.0068 33. (1.96515) LP ( 2) F 5 s( 0.89%)p99.99( 98.99%)d 0.14( 0.12%) 0.0000 0.0941 -0.0001 -0.0001 -0.9944 -0.0015 0.0334 -0.0001 0.0000 0.0000 0.0348 0.0000 0.0000 -0.0009 0.0009 34. (1.90761) 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 0.0000 0.0000 0.9993 0.0024 0.0000 0.0010 -0.0375 0.0000 0.0000 35. (1.98673) LP ( 1)Cl 6 s( 86.11%)p 0.16( 13.89%)d 0.00( 0.00%) 0.0000 0.0000 0.9279 -0.0002 0.0007 0.0000 0.0986 0.0003 0.0000 -0.1873 0.0033 0.0000 0.3067 -0.0063 0.0009 -0.0017 0.0053 0.0009 -0.0037 36. (1.96919) LP ( 2)Cl 6 s( 0.98%)p99.99( 98.97%)d 0.05( 0.05%) 0.0000 0.0000 0.0989 -0.0001 0.0000 0.0000 -0.9945 -0.0077 0.0000 -0.0255 -0.0007 0.0000 0.0048 0.0010 -0.0108 0.0195 0.0000 -0.0007 0.0011 37. (1.90789) LP ( 3)Cl 6 s( 0.03%)p99.99( 99.88%)d 3.45( 0.10%) 0.0000 0.0000 0.0166 0.0014 -0.0002 0.0000 -0.0183 -0.0003 0.0000 0.8718 0.0072 0.0000 0.4882 0.0031 0.0005 0.0009 -0.0164 -0.0134 -0.0225 38. (1.92180) BD ( 1) P 1-Cl 2 ( 33.55%) 0.5792* P 1 s( 22.26%)p 2.94( 65.42%)d 0.55( 12.31%) 0.0000 0.0000 0.4718 0.0082 0.0001 0.0000 -0.0204 -0.0100 0.0000 -0.4045 -0.0305 0.0000 -0.6973 -0.0541 -0.0089 -0.0064 0.1041 -0.2615 0.2094 ( 66.45%) 0.8152*Cl 2 s( 12.85%)p 6.74( 86.63%)d 0.04( 0.52%) 0.0000 0.0000 0.3584 -0.0085 -0.0029 0.0000 0.0201 0.0022 0.0000 0.4496 -0.0123 0.0000 0.8143 -0.0231 0.0020 0.0038 0.0519 -0.0174 0.0466 39. (1.91221) BD ( 1) P 1- F 3 ( 13.35%) 0.3653* P 1 s( 17.29%)p 2.75( 47.57%)d 2.03( 35.14%) 0.0000 0.0000 0.4150 -0.0255 -0.0003 0.0000 -0.6883 -0.0228 0.0000 0.0338 0.0167 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 0.5199 -0.2844 ( 86.65%) 0.9309* F 3 s( 25.93%)p 2.85( 73.83%)d 0.01( 0.24%) 0.0000 0.5092 0.0020 0.0024 0.8592 -0.0043 -0.0032 -0.0017 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0427 -0.0240 40. (1.86920) BD ( 1) P 1-Cl 4 ( 28.60%) 0.5348* P 1 s( 19.79%)p 2.66( 52.58%)d 1.40( 27.63%) 0.0000 0.0000 0.4447 0.0106 -0.0033 0.0000 0.7224 0.0299 0.0000 0.0517 0.0175 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.4617 -0.2513 ( 71.40%) 0.8450*Cl 4 s( 10.86%)p 8.17( 88.71%)d 0.04( 0.43%) 0.0000 0.0000 0.3295 -0.0064 -0.0026 0.0000 -0.9404 0.0243 0.0000 -0.0467 -0.0020 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 0.0565 -0.0325 41. (1.94673) BD ( 1) P 1- F 5 ( 15.78%) 0.3972* P 1 s( 18.49%)p 3.52( 65.00%)d 0.89( 16.51%) 0.0000 0.0000 0.4299 -0.0065 0.0060 0.0000 -0.0373 -0.0068 0.0000 0.8048 0.0312 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.3955 0.0933 ( 84.22%) 0.9177* F 5 s( 26.95%)p 2.70( 72.79%)d 0.01( 0.26%) 0.0000 0.5191 0.0000 0.0029 0.0205 0.0015 -0.8529 0.0030 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0449 -0.0241 42. (1.92180) BD ( 1) P 1-Cl 6 ( 33.55%) 0.5792* P 1 s( 22.26%)p 2.94( 65.42%)d 0.55( 12.31%) 0.0000 0.0000 0.4718 0.0082 0.0001 0.0000 -0.0204 -0.0100 0.0000 -0.4045 -0.0305 0.0000 0.6973 0.0541 -0.0089 0.0064 -0.1041 -0.2615 0.2094 ( 66.45%) 0.8152*Cl 6 s( 12.85%)p 6.74( 86.63%)d 0.04( 0.52%) 0.0000 0.0000 0.3584 -0.0085 -0.0029 0.0000 0.0201 0.0022 0.0000 0.4496 -0.0123 0.0000 -0.8143 0.0231 0.0020 -0.0038 -0.0519 -0.0174 0.0466 ---------------- non-Lewis ---------------------------------------------------- 43. (0.17818) BD*( 1) P 1-Cl 2 ( 66.45%) 0.8152* P 1 s( 22.26%)p 2.94( 65.42%)d 0.55( 12.31%) 0.0000 0.0000 0.4718 0.0082 0.0001 0.0000 -0.0204 -0.0100 0.0000 -0.4045 -0.0305 0.0000 -0.6973 -0.0541 -0.0089 -0.0064 0.1041 -0.2615 0.2094 ( 33.55%) -0.5792*Cl 2 s( 12.85%)p 6.74( 86.63%)d 0.04( 0.52%) 0.0000 0.0000 0.3584 -0.0085 -0.0029 0.0000 0.0201 0.0022 0.0000 0.4496 -0.0123 0.0000 0.8143 -0.0231 0.0020 0.0038 0.0519 -0.0174 0.0466 44. (0.15374) BD*( 1) P 1- F 3 ( 86.65%) 0.9309* P 1 s( 17.29%)p 2.75( 47.57%)d 2.03( 35.14%) 0.0000 0.0000 0.4150 -0.0255 -0.0003 0.0000 -0.6883 -0.0228 0.0000 0.0338 0.0167 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 0.5199 -0.2844 ( 13.35%) -0.3653* F 3 s( 25.93%)p 2.85( 73.83%)d 0.01( 0.24%) 0.0000 0.5092 0.0020 0.0024 0.8592 -0.0043 -0.0032 -0.0017 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0427 -0.0240 45. (0.17535) BD*( 1) P 1-Cl 4 ( 71.40%) 0.8450* P 1 s( 19.79%)p 2.66( 52.58%)d 1.40( 27.63%) 0.0000 0.0000 0.4447 0.0106 -0.0033 0.0000 0.7224 0.0299 0.0000 0.0517 0.0175 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.4617 -0.2513 ( 28.60%) -0.5348*Cl 4 s( 10.86%)p 8.17( 88.71%)d 0.04( 0.43%) 0.0000 0.0000 0.3295 -0.0064 -0.0026 0.0000 -0.9404 0.0243 0.0000 -0.0467 -0.0020 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 0.0565 -0.0325 46. (0.19334) BD*( 1) P 1- F 5 ( 84.22%) 0.9177* P 1 s( 18.49%)p 3.52( 65.00%)d 0.89( 16.51%) 0.0000 0.0000 0.4299 -0.0065 0.0060 0.0000 -0.0373 -0.0068 0.0000 0.8048 0.0312 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.3955 0.0933 ( 15.78%) -0.3972* F 5 s( 26.95%)p 2.70( 72.79%)d 0.01( 0.26%) 0.0000 0.5191 0.0000 0.0029 0.0205 0.0015 -0.8529 0.0030 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0449 -0.0241 47. (0.17818) BD*( 1) P 1-Cl 6 ( 66.45%) 0.8152* P 1 s( 22.26%)p 2.94( 65.42%)d 0.55( 12.31%) 0.0000 0.0000 0.4718 0.0082 0.0001 0.0000 -0.0204 -0.0100 0.0000 -0.4045 -0.0305 0.0000 0.6973 0.0541 -0.0089 0.0064 -0.1041 -0.2615 0.2094 ( 33.55%) -0.5792*Cl 6 s( 12.85%)p 6.74( 86.63%)d 0.04( 0.52%) 0.0000 0.0000 0.3584 -0.0085 -0.0029 0.0000 0.0201 0.0022 0.0000 0.4496 -0.0123 0.0000 -0.8143 0.0231 0.0020 -0.0038 -0.0519 -0.0174 0.0466 48. (0.04412) RY ( 1) P 1 s( 0.00%)p 1.00( 40.07%)d 1.50( 59.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1632 -0.6117 0.0000 -0.0548 0.7722 0.0000 0.0000 49. (0.03970) RY ( 2) P 1 s( 0.05%)p99.99( 37.12%)d99.99( 62.83%) 0.0000 0.0000 0.0075 -0.0129 0.0174 0.0000 0.0019 0.0028 0.0000 -0.1398 0.5929 0.0000 0.0000 0.0000 0.0698 0.0000 0.0000 -0.3913 -0.6858 50. (0.01741) RY ( 3) P 1 s( 1.08%)p 5.87( 6.32%)d85.98( 92.60%) 0.0000 0.0000 0.0044 0.1037 0.0001 0.0000 -0.0166 0.2505 0.0000 -0.0037 0.0138 0.0000 0.0000 0.0000 -0.9592 0.0000 0.0000 -0.0200 -0.0745 51. (0.01681) RY ( 4) P 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0270 0.0000 0.9984 0.0495 0.0000 0.0000 52. (0.01544) RY ( 5) P 1 s( 4.34%)p20.36( 88.43%)d 1.66( 7.23%) 0.0000 0.0000 0.0079 0.2082 -0.0029 0.0000 -0.0396 0.9383 0.0000 -0.0017 -0.0484 0.0000 0.0000 0.0000 0.2683 0.0000 0.0000 -0.0167 -0.0048 53. (0.00724) RY ( 6) P 1 s( 6.12%)p 9.93( 60.72%)d 5.42( 33.16%) 0.0000 0.0000 0.0039 0.2470 0.0102 0.0000 0.0006 -0.1110 0.0000 -0.0350 -0.7705 0.0000 0.0000 0.0000 0.0322 0.0000 0.0000 -0.2519 -0.5169 54. (0.00483) RY ( 7) P 1 s( 0.00%)p 1.00( 62.03%)d 0.61( 37.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0310 0.7870 0.0000 -0.0093 0.6162 0.0000 0.0000 55. (0.00128) RY ( 8) P 1 s( 88.37%)p 0.10( 9.22%)d 0.03( 2.40%) 0.0000 0.0000 -0.0022 0.9398 0.0234 0.0000 -0.0162 -0.2069 0.0000 0.0209 0.2207 0.0000 0.0000 0.0000 0.0393 0.0000 0.0000 0.0778 0.1281 56. (0.00001) RY ( 9) P 1 s( 99.95%)p 0.00( 0.02%)d 0.00( 0.03%) 57. (0.00285) RY ( 1)Cl 2 s( 66.05%)p 0.43( 28.50%)d 0.08( 5.45%) 0.0000 0.0000 0.0078 0.8126 0.0041 0.0000 0.0016 0.1529 0.0000 0.0144 0.1921 0.0000 0.0295 0.4729 -0.0709 -0.1297 -0.1187 0.0266 -0.1337 58. (0.00087) RY ( 2)Cl 2 s( 0.22%)p15.23( 3.36%)d99.99( 96.42%) 0.0000 0.0000 0.0015 0.0469 0.0017 0.0000 -0.0230 0.1278 0.0000 0.0023 0.0301 0.0000 0.0071 0.1257 0.4957 0.8383 -0.0652 -0.0285 -0.1028 59. (0.00053) RY ( 3)Cl 2 s( 4.87%)p17.48( 85.05%)d 2.07( 10.09%) 0.0000 0.0000 -0.0007 0.2203 -0.0108 0.0000 0.0042 -0.9222 0.0000 -0.0047 -0.0055 0.0000 -0.0015 -0.0051 0.0339 0.1259 0.2334 0.1615 -0.0577 60. (0.00036) RY ( 4)Cl 2 s( 0.93%)p 7.52( 7.02%)d98.61( 92.04%) 0.0000 0.0000 0.0006 0.0965 -0.0050 0.0000 -0.0011 -0.0672 0.0000 0.0245 0.1992 0.0000 -0.0126 -0.1590 0.0071 0.0765 -0.5128 0.4142 0.6928 61. (0.00012) RY ( 5)Cl 2 s( 9.72%)p 0.31( 2.99%)d 8.98( 87.29%) 0.0000 0.0000 -0.0177 0.2753 -0.1454 0.0000 -0.0020 0.0907 0.0000 -0.0324 -0.0330 0.0000 -0.0549 -0.1285 0.0316 0.0726 0.5212 -0.4727 0.6096 62. (0.00011) RY ( 6)Cl 2 s( 4.01%)p 9.09( 36.44%)d14.86( 59.56%) 0.0000 0.0000 -0.0021 0.1994 0.0175 0.0000 -0.0027 0.2577 0.0000 -0.0034 -0.5259 0.0000 -0.0178 -0.1449 0.1670 -0.0572 0.3705 0.6536 0.0031 63. (0.00005) RY ( 7)Cl 2 s( 0.24%)p99.99( 53.61%)d99.99( 46.15%) 64. (0.00003) RY ( 8)Cl 2 s( 0.86%)p29.50( 25.35%)d85.89( 73.79%) 65. (0.00001) RY ( 9)Cl 2 s( 24.34%)p 2.19( 53.21%)d 0.92( 22.45%) 66. (0.00000) RY (10)Cl 2 s( 88.80%)p 0.06( 5.11%)d 0.07( 6.09%) 67. (0.00206) RY ( 1) F 3 s( 87.90%)p 0.13( 11.18%)d 0.01( 0.91%) 0.0000 0.0027 0.9370 -0.0329 0.0021 0.3304 -0.0012 -0.0519 0.0000 0.0000 0.0491 0.0000 0.0000 -0.0819 0.0039 68. (0.00045) RY ( 2) F 3 s( 8.28%)p 9.25( 76.62%)d 1.82( 15.10%) 0.0000 0.0025 0.0665 0.2800 0.0052 -0.1161 -0.0085 0.8675 0.0000 0.0000 0.2429 0.0000 0.0000 -0.2325 -0.1948 69. (0.00029) RY ( 3) F 3 s( 0.00%)p 1.00( 91.82%)d 0.09( 8.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.9582 0.0000 0.0647 -0.2787 0.0000 0.0000 70. (0.00017) RY ( 4) F 3 s( 66.87%)p 0.28( 19.01%)d 0.21( 14.12%) 0.0000 0.0053 0.1097 0.8103 0.0114 -0.3255 0.0029 -0.2899 0.0000 0.0000 -0.0722 0.0000 0.0000 -0.2292 0.2889 71. (0.00009) RY ( 5) F 3 s( 0.00%)p 1.00( 6.01%)d15.63( 93.99%) 72. (0.00004) RY ( 6) F 3 s( 3.71%)p 5.23( 19.38%)d20.75( 76.91%) 73. (0.00003) RY ( 7) F 3 s( 0.00%)p 1.00( 2.29%)d42.62( 97.71%) 74. (0.00002) RY ( 8) F 3 s( 3.32%)p 8.55( 28.43%)d20.54( 68.25%) 75. (0.00001) RY ( 9) F 3 s( 5.68%)p 2.73( 15.53%)d13.87( 78.79%) 76. (0.00000) RY (10) F 3 s( 24.25%)p 1.25( 30.20%)d 1.88( 45.54%) 77. (0.00198) RY ( 1)Cl 4 s( 61.01%)p 0.50( 30.27%)d 0.14( 8.73%) 0.0000 0.0000 0.0073 0.7810 0.0019 0.0000 -0.0331 -0.5265 0.0000 -0.0030 -0.1560 0.0000 0.0000 0.0000 -0.1917 0.0000 0.0000 -0.1997 0.1031 78. (0.00063) RY ( 2)Cl 4 s( 0.00%)p 1.00( 31.50%)d 2.17( 68.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 0.5611 0.0000 0.8159 0.1392 0.0000 0.0000 79. (0.00056) RY ( 3)Cl 4 s( 0.25%)p99.99( 24.80%)d99.99( 74.96%) 0.0000 0.0000 -0.0020 0.0494 -0.0031 0.0000 0.0107 0.1337 0.0000 -0.0190 0.4792 0.0000 0.0000 0.0000 -0.7997 0.0000 0.0000 0.0640 -0.3256 80. (0.00039) RY ( 4)Cl 4 s( 2.25%)p29.70( 66.93%)d13.68( 30.82%) 0.0000 0.0000 0.0035 0.1436 0.0435 0.0000 -0.0144 -0.1143 0.0000 0.0062 0.8099 0.0000 0.0000 0.0000 0.4821 0.0000 0.0000 -0.2660 -0.0708 81. (0.00020) RY ( 5)Cl 4 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.7440 0.0000 -0.4232 -0.5169 0.0000 0.0000 82. (0.00005) RY ( 6)Cl 4 s( 3.10%)p 1.84( 5.71%)d29.38( 91.19%) 83. (0.00004) RY ( 7)Cl 4 s( 0.00%)p 1.00( 13.18%)d 6.59( 86.82%) 84. (0.00004) RY ( 8)Cl 4 s( 38.68%)p 1.48( 57.08%)d 0.11( 4.24%) 85. (0.00002) RY ( 9)Cl 4 s( 1.57%)p 6.66( 10.45%)d56.07( 87.98%) 86. (0.00000) RY (10)Cl 4 s( 93.17%)p 0.06( 5.22%)d 0.02( 1.61%) 87. (0.00187) RY ( 1) F 5 s( 88.08%)p 0.13( 11.56%)d 0.00( 0.37%) 0.0000 0.0021 0.9382 -0.0247 0.0007 0.1406 -0.0030 -0.3095 0.0000 0.0000 0.0250 0.0000 0.0000 0.0493 0.0248 88. (0.00048) RY ( 2) F 5 s( 2.53%)p33.94( 86.04%)d 4.51( 11.42%) 0.0000 0.0022 0.1267 0.0963 0.0118 -0.9275 -0.0047 -0.0076 0.0000 0.0000 0.3025 0.0000 0.0000 0.1229 -0.0871 89. (0.00011) RY ( 3) F 5 s( 0.00%)p 1.00( 92.33%)d 0.08( 7.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.9609 0.0000 -0.2763 -0.0192 0.0000 0.0000 90. (0.00009) RY ( 4) F 5 s( 37.18%)p 0.21( 7.82%)d 1.48( 55.00%) 91. (0.00007) RY ( 5) F 5 s( 1.04%)p13.74( 14.25%)d81.69( 84.72%) 92. (0.00004) RY ( 6) F 5 s( 0.00%)p 1.00( 7.00%)d13.29( 93.00%) 93. (0.00002) RY ( 7) F 5 s( 16.95%)p 4.39( 74.44%)d 0.51( 8.61%) 94. (0.00002) RY ( 8) F 5 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 95. (0.00001) RY ( 9) F 5 s( 53.85%)p 0.02( 1.30%)d 0.83( 44.85%) 96. (0.00000) RY (10) F 5 s( 0.40%)p12.52( 4.96%)d99.99( 94.64%) 97. (0.00285) RY ( 1)Cl 6 s( 66.05%)p 0.43( 28.50%)d 0.08( 5.45%) 0.0000 0.0000 0.0078 0.8126 0.0041 0.0000 0.0016 0.1529 0.0000 0.0144 0.1921 0.0000 -0.0295 -0.4729 -0.0709 0.1297 0.1187 0.0266 -0.1337 98. (0.00087) RY ( 2)Cl 6 s( 0.22%)p15.23( 3.36%)d99.99( 96.42%) 0.0000 0.0000 0.0015 0.0469 0.0017 0.0000 -0.0230 0.1278 0.0000 0.0023 0.0301 0.0000 -0.0071 -0.1257 0.4957 -0.8383 0.0652 -0.0285 -0.1028 99. (0.00053) RY ( 3)Cl 6 s( 4.87%)p17.48( 85.05%)d 2.07( 10.09%) 0.0000 0.0000 -0.0007 0.2203 -0.0108 0.0000 0.0042 -0.9222 0.0000 -0.0047 -0.0055 0.0000 0.0015 0.0051 0.0339 -0.1259 -0.2334 0.1615 -0.0577 100. (0.00036) RY ( 4)Cl 6 s( 0.93%)p 7.52( 7.02%)d98.61( 92.04%) 0.0000 0.0000 0.0006 0.0965 -0.0050 0.0000 -0.0011 -0.0672 0.0000 0.0245 0.1992 0.0000 0.0126 0.1590 0.0071 -0.0765 0.5128 0.4142 0.6928 101. (0.00012) RY ( 5)Cl 6 s( 9.72%)p 0.31( 2.99%)d 8.98( 87.29%) 0.0000 0.0000 -0.0177 0.2753 -0.1454 0.0000 -0.0020 0.0907 0.0000 -0.0324 -0.0330 0.0000 0.0549 0.1285 0.0316 -0.0726 -0.5212 -0.4727 0.6096 102. (0.00011) RY ( 6)Cl 6 s( 4.01%)p 9.09( 36.44%)d14.86( 59.56%) 0.0000 0.0000 -0.0021 0.1994 0.0175 0.0000 -0.0027 0.2577 0.0000 -0.0034 -0.5259 0.0000 0.0178 0.1449 0.1670 0.0572 -0.3705 0.6536 0.0031 103. (0.00005) RY ( 7)Cl 6 s( 0.24%)p99.99( 53.61%)d99.99( 46.15%) 104. (0.00003) RY ( 8)Cl 6 s( 0.86%)p29.50( 25.35%)d85.89( 73.79%) 105. (0.00001) RY ( 9)Cl 6 s( 24.34%)p 2.19( 53.21%)d 0.92( 22.45%) 106. (0.00000) RY (10)Cl 6 s( 88.80%)p 0.06( 5.11%)d 0.07( 6.09%) 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 =============================================================================== 24. LP ( 2)Cl 2 -- -- 87.3 179.8 -- -- -- -- 25. LP ( 3)Cl 2 -- -- 114.9 91.0 -- -- -- -- 26. LP ( 1) F 3 -- -- 90.0 184.0 -- -- -- -- 27. LP ( 2) F 3 -- -- 179.7 0.0 -- -- -- -- 28. LP ( 3) F 3 -- -- 90.0 90.4 -- -- -- -- 30. LP ( 2)Cl 4 -- -- 177.0 181.7 -- -- -- -- 31. LP ( 3)Cl 4 -- -- 90.0 95.1 -- -- -- -- 32. LP ( 1) F 5 -- -- 90.0 78.6 -- -- -- -- 33. LP ( 2) F 5 -- -- 90.0 178.7 -- -- -- -- 34. LP ( 3) F 5 -- -- 179.7 271.7 -- -- -- -- 36. LP ( 2)Cl 6 -- -- 92.7 179.8 -- -- -- -- 37. LP ( 3)Cl 6 -- -- 65.1 91.0 -- -- -- -- 38. BD ( 1) P 1-Cl 2 150.4 268.4 148.0 273.0 3.3 -- -- -- 39. BD ( 1) P 1- F 3 90.0 179.6 90.0 181.4 1.9 -- -- -- 40. BD ( 1) P 1-Cl 4 90.0 2.9 90.0 0.3 2.6 -- -- -- 41. BD ( 1) P 1- F 5 90.0 91.0 90.0 88.8 2.2 -- -- -- 42. BD ( 1) P 1-Cl 6 29.6 268.4 32.0 273.0 3.3 -- -- -- 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 23. LP ( 1)Cl 2 46. BD*( 1) P 1- F 5 0.93 0.93 0.026 23. LP ( 1)Cl 2 47. BD*( 1) P 1-Cl 6 1.05 0.79 0.026 23. LP ( 1)Cl 2 48. RY ( 1) P 1 0.81 1.17 0.028 23. LP ( 1)Cl 2 54. RY ( 7) P 1 1.23 1.26 0.035 24. LP ( 2)Cl 2 44. BD*( 1) P 1- F 3 3.83 0.75 0.048 24. LP ( 2)Cl 2 45. BD*( 1) P 1-Cl 4 2.76 0.51 0.033 24. LP ( 2)Cl 2 51. RY ( 4) P 1 1.69 0.95 0.036 25. LP ( 3)Cl 2 46. BD*( 1) P 1- F 5 6.89 0.55 0.055 25. LP ( 3)Cl 2 47. BD*( 1) P 1-Cl 6 6.31 0.41 0.045 25. LP ( 3)Cl 2 48. RY ( 1) P 1 1.16 0.79 0.027 25. LP ( 3)Cl 2 49. RY ( 2) P 1 2.08 0.92 0.039 26. LP ( 1) F 3 45. BD*( 1) P 1-Cl 4 6.82 1.05 0.076 26. LP ( 1) F 3 46. BD*( 1) P 1- F 5 0.98 1.10 0.029 26. LP ( 1) F 3 50. RY ( 3) P 1 0.51 1.53 0.025 26. LP ( 1) F 3 52. RY ( 5) P 1 6.17 1.28 0.079 27. LP ( 2) F 3 43. BD*( 1) P 1-Cl 2 4.48 0.48 0.042 27. LP ( 2) F 3 47. BD*( 1) P 1-Cl 6 4.48 0.48 0.042 27. LP ( 2) F 3 48. RY ( 1) P 1 0.99 0.87 0.026 27. LP ( 2) F 3 51. RY ( 4) P 1 5.20 1.03 0.065 28. LP ( 3) F 3 43. BD*( 1) P 1-Cl 2 1.43 0.48 0.023 28. LP ( 3) F 3 46. BD*( 1) P 1- F 5 8.19 0.63 0.064 28. LP ( 3) F 3 47. BD*( 1) P 1-Cl 6 1.43 0.48 0.023 28. LP ( 3) F 3 50. RY ( 3) P 1 4.41 1.06 0.061 29. LP ( 1)Cl 4 44. BD*( 1) P 1- F 3 4.59 1.11 0.064 29. LP ( 1)Cl 4 52. RY ( 5) P 1 1.86 1.09 0.040 30. LP ( 2)Cl 4 43. BD*( 1) P 1-Cl 2 2.57 0.38 0.028 30. LP ( 2)Cl 4 47. BD*( 1) P 1-Cl 6 2.57 0.38 0.028 30. LP ( 2)Cl 4 51. RY ( 4) P 1 1.85 0.92 0.037 31. LP ( 3)Cl 4 43. BD*( 1) P 1-Cl 2 0.78 0.38 0.015 31. LP ( 3)Cl 4 46. BD*( 1) P 1- F 5 4.92 0.52 0.045 31. LP ( 3)Cl 4 47. BD*( 1) P 1-Cl 6 0.78 0.38 0.015 31. LP ( 3)Cl 4 50. RY ( 3) P 1 1.44 0.95 0.033 32. LP ( 1) F 5 43. BD*( 1) P 1-Cl 2 1.17 0.97 0.030 32. LP ( 1) F 5 44. BD*( 1) P 1- F 3 0.71 1.32 0.027 32. LP ( 1) F 5 45. BD*( 1) P 1-Cl 4 0.55 1.07 0.022 32. LP ( 1) F 5 47. BD*( 1) P 1-Cl 6 1.17 0.97 0.030 32. LP ( 1) F 5 49. RY ( 2) P 1 2.00 1.49 0.049 32. LP ( 1) F 5 53. RY ( 6) P 1 3.59 1.39 0.063 33. LP ( 2) F 5 44. BD*( 1) P 1- F 3 5.29 0.86 0.060 33. LP ( 2) F 5 45. BD*( 1) P 1-Cl 4 3.78 0.62 0.043 33. LP ( 2) F 5 50. RY ( 3) P 1 4.94 1.09 0.066 34. LP ( 3) F 5 43. BD*( 1) P 1-Cl 2 8.42 0.51 0.059 34. LP ( 3) F 5 47. BD*( 1) P 1-Cl 6 8.42 0.51 0.059 34. LP ( 3) F 5 48. RY ( 1) P 1 8.71 0.90 0.079 34. LP ( 3) F 5 54. RY ( 7) P 1 0.65 0.98 0.023 35. LP ( 1)Cl 6 43. BD*( 1) P 1-Cl 2 1.05 0.79 0.026 35. LP ( 1)Cl 6 46. BD*( 1) P 1- F 5 0.93 0.93 0.026 35. LP ( 1)Cl 6 48. RY ( 1) P 1 0.81 1.17 0.028 35. LP ( 1)Cl 6 54. RY ( 7) P 1 1.23 1.26 0.035 36. LP ( 2)Cl 6 44. BD*( 1) P 1- F 3 3.83 0.75 0.048 36. LP ( 2)Cl 6 45. BD*( 1) P 1-Cl 4 2.76 0.51 0.033 36. LP ( 2)Cl 6 51. RY ( 4) P 1 1.69 0.95 0.036 37. LP ( 3)Cl 6 43. BD*( 1) P 1-Cl 2 6.31 0.41 0.045 37. LP ( 3)Cl 6 46. BD*( 1) P 1- F 5 6.89 0.55 0.055 37. LP ( 3)Cl 6 48. RY ( 1) P 1 1.16 0.79 0.027 37. LP ( 3)Cl 6 49. RY ( 2) P 1 2.08 0.92 0.039 38. BD ( 1) P 1-Cl 2 44. BD*( 1) P 1- F 3 32.36 1.00 0.160 38. BD ( 1) P 1-Cl 2 45. BD*( 1) P 1-Cl 4 30.91 0.75 0.136 38. BD ( 1) P 1-Cl 2 46. BD*( 1) P 1- F 5 1.81 0.80 0.034 38. BD ( 1) P 1-Cl 2 47. BD*( 1) P 1-Cl 6 0.83 0.65 0.021 38. BD ( 1) P 1-Cl 2 67. RY ( 1) F 3 1.88 2.64 0.063 38. BD ( 1) P 1-Cl 2 76. RY (10) F 3 0.64 3.47 0.042 38. BD ( 1) P 1-Cl 2 82. RY ( 6)Cl 4 0.64 1.64 0.029 39. BD ( 1) P 1- F 3 43. BD*( 1) P 1-Cl 2 20.11 0.85 0.117 39. BD ( 1) P 1- F 3 44. BD*( 1) P 1- F 3 1.73 1.19 0.040 39. BD ( 1) P 1- F 3 45. BD*( 1) P 1-Cl 4 23.32 0.95 0.133 39. BD ( 1) P 1- F 3 46. BD*( 1) P 1- F 5 27.15 0.99 0.146 39. BD ( 1) P 1- F 3 47. BD*( 1) P 1-Cl 6 20.11 0.85 0.117 39. BD ( 1) P 1- F 3 52. RY ( 5) P 1 0.61 1.17 0.024 39. BD ( 1) P 1- F 3 67. RY ( 1) F 3 1.35 2.84 0.055 40. BD ( 1) P 1-Cl 4 43. BD*( 1) P 1-Cl 2 27.17 0.55 0.110 40. BD ( 1) P 1-Cl 4 44. BD*( 1) P 1- F 3 33.03 0.90 0.154 40. BD ( 1) P 1-Cl 4 45. BD*( 1) P 1-Cl 4 3.62 0.65 0.043 40. BD ( 1) P 1-Cl 4 46. BD*( 1) P 1- F 5 34.46 0.70 0.139 40. BD ( 1) P 1-Cl 4 47. BD*( 1) P 1-Cl 6 27.17 0.55 0.110 40. BD ( 1) P 1-Cl 4 61. RY ( 5)Cl 2 0.58 1.53 0.027 40. BD ( 1) P 1-Cl 4 67. RY ( 1) F 3 2.34 2.55 0.069 40. BD ( 1) P 1-Cl 4 76. RY (10) F 3 0.94 3.37 0.050 40. BD ( 1) P 1-Cl 4 82. RY ( 6)Cl 4 0.54 1.54 0.026 40. BD ( 1) P 1-Cl 4 87. RY ( 1) F 5 0.88 2.51 0.042 40. BD ( 1) P 1-Cl 4 101. RY ( 5)Cl 6 0.58 1.53 0.027 41. BD ( 1) P 1- F 5 43. BD*( 1) P 1-Cl 2 0.65 0.92 0.022 41. BD ( 1) P 1- F 5 44. BD*( 1) P 1- F 3 28.14 1.27 0.168 41. BD ( 1) P 1- F 5 45. BD*( 1) P 1-Cl 4 24.62 1.02 0.141 41. BD ( 1) P 1- F 5 47. BD*( 1) P 1-Cl 6 0.65 0.92 0.022 41. BD ( 1) P 1- F 5 67. RY ( 1) F 3 0.77 2.91 0.042 42. BD ( 1) P 1-Cl 6 43. BD*( 1) P 1-Cl 2 0.83 0.65 0.021 42. BD ( 1) P 1-Cl 6 44. BD*( 1) P 1- F 3 32.36 1.00 0.160 42. BD ( 1) P 1-Cl 6 45. BD*( 1) P 1-Cl 4 30.91 0.75 0.136 42. BD ( 1) P 1-Cl 6 46. BD*( 1) P 1- F 5 1.81 0.80 0.034 42. BD ( 1) P 1-Cl 6 67. RY ( 1) F 3 1.88 2.64 0.063 42. BD ( 1) P 1-Cl 6 76. RY (10) F 3 0.64 3.47 0.042 42. BD ( 1) P 1-Cl 6 82. RY ( 6)Cl 4 0.64 1.64 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2PCl3) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -74.75568 2. CR ( 2) P 1 1.99999 -9.39945 3. CR ( 3) P 1 1.99999 -4.95983 4. CR ( 4) P 1 1.99999 -4.96213 5. CR ( 5) P 1 1.99999 -4.96146 6. CR ( 1)Cl 2 2.00000 -101.52297 7. CR ( 2)Cl 2 1.99999 -9.58306 8. CR ( 3)Cl 2 2.00000 -7.26593 9. CR ( 4)Cl 2 1.99999 -7.26970 10. CR ( 5)Cl 2 1.99999 -7.27455 11. CR ( 1) F 3 2.00000 -24.73096 12. CR ( 1)Cl 4 2.00000 -101.47131 13. CR ( 2)Cl 4 1.99999 -9.55889 14. CR ( 3)Cl 4 1.99999 -7.23823 15. CR ( 4)Cl 4 2.00000 -7.22907 16. CR ( 5)Cl 4 2.00000 -7.22899 17. CR ( 1) F 5 2.00000 -24.76918 18. CR ( 1)Cl 6 2.00000 -101.52297 19. CR ( 2)Cl 6 1.99999 -9.58306 20. CR ( 3)Cl 6 2.00000 -7.26593 21. CR ( 4)Cl 6 1.99999 -7.26970 22. CR ( 5)Cl 6 1.99999 -7.27455 23. LP ( 1)Cl 2 1.98673 -0.75034 54(v),47(v),46(v),48(v) 24. LP ( 2)Cl 2 1.96919 -0.36936 44(v),45(v),51(v) 25. LP ( 3)Cl 2 1.90789 -0.36696 46(v),47(v),49(v),48(v) 26. LP ( 1) F 3 1.98267 -0.91813 45(v),52(v),46(v),50(v) 27. LP ( 2) F 3 1.95574 -0.44506 51(v),43(v),47(v),48(v) 28. LP ( 3) F 3 1.94715 -0.44407 46(v),50(v),43(v),47(v) 29. LP ( 1)Cl 4 1.98609 -0.73167 44(v),52(v) 30. LP ( 2)Cl 4 1.96779 -0.33801 43(v),47(v),51(v) 31. LP ( 3)Cl 4 1.95936 -0.33781 46(v),50(v),43(v),47(v) 32. LP ( 1) F 5 1.98393 -0.93483 53(v),49(v),43(v),47(v) 44(v),45(v) 33. LP ( 2) F 5 1.96515 -0.47902 44(v),50(v),45(v) 34. LP ( 3) F 5 1.90761 -0.47364 48(v),43(v),47(v),54(v) 35. LP ( 1)Cl 6 1.98673 -0.75034 54(v),43(v),46(v),48(v) 36. LP ( 2)Cl 6 1.96919 -0.36936 44(v),45(v),51(v) 37. LP ( 3)Cl 6 1.90789 -0.36696 46(v),43(v),49(v),48(v) 38. BD ( 1) P 1-Cl 2 1.92180 -0.61546 44(g),45(g),67(v),46(g) 47(g),82(v),76(v) 39. BD ( 1) P 1- F 3 1.91221 -0.80908 46(g),45(g),43(g),47(g) 44(g),67(g),52(g) 40. BD ( 1) P 1-Cl 4 1.86920 -0.51668 46(g),44(g),43(g),47(g) 45(g),67(v),76(v),87(v) 61(v),101(v),82(g) 41. BD ( 1) P 1- F 5 1.94673 -0.88268 44(g),45(g),67(v),43(g) 47(g) 42. BD ( 1) P 1-Cl 6 1.92180 -0.61546 44(g),45(g),67(v),46(g) 43(g),82(v),76(v) ------ non-Lewis ---------------------------------- 43. BD*( 1) P 1-Cl 2 0.17818 0.03807 44. BD*( 1) P 1- F 3 0.15374 0.38244 45. BD*( 1) P 1-Cl 4 0.17535 0.13621 46. BD*( 1) P 1- F 5 0.19334 0.18243 47. BD*( 1) P 1-Cl 6 0.17818 0.03807 48. RY ( 1) P 1 0.04412 0.42218 49. RY ( 2) P 1 0.03970 0.55346 50. RY ( 3) P 1 0.01741 0.61263 51. RY ( 4) P 1 0.01681 0.57999 52. RY ( 5) P 1 0.01544 0.35843 53. RY ( 6) P 1 0.00724 0.45873 54. RY ( 7) P 1 0.00483 0.50470 55. RY ( 8) P 1 0.00128 0.39929 56. RY ( 9) P 1 0.00001 3.36604 57. RY ( 1)Cl 2 0.00285 0.65773 58. RY ( 2)Cl 2 0.00087 0.85568 59. RY ( 3)Cl 2 0.00053 0.52117 60. RY ( 4)Cl 2 0.00036 0.77904 61. RY ( 5)Cl 2 0.00012 1.01618 62. RY ( 6)Cl 2 0.00011 0.67659 63. RY ( 7)Cl 2 0.00005 0.67010 64. RY ( 8)Cl 2 0.00003 0.74431 65. RY ( 9)Cl 2 0.00001 0.83192 66. RY (10)Cl 2 0.00000 3.88490 67. RY ( 1) F 3 0.00206 2.02890 68. RY ( 2) F 3 0.00045 1.61727 69. RY ( 3) F 3 0.00029 1.34711 70. RY ( 4) F 3 0.00017 2.95285 71. RY ( 5) F 3 0.00009 1.78909 72. RY ( 6) F 3 0.00004 1.94635 73. RY ( 7) F 3 0.00003 1.85296 74. RY ( 8) F 3 0.00002 1.64975 75. RY ( 9) F 3 0.00001 1.76234 76. RY (10) F 3 0.00000 2.85075 77. RY ( 1)Cl 4 0.00198 0.67165 78. RY ( 2)Cl 4 0.00063 0.69023 79. RY ( 3)Cl 4 0.00056 0.81230 80. RY ( 4)Cl 4 0.00039 0.56750 81. RY ( 5)Cl 4 0.00020 0.70813 82. RY ( 6)Cl 4 0.00005 1.02733 83. RY ( 7)Cl 4 0.00004 0.82297 84. RY ( 8)Cl 4 0.00004 0.61995 85. RY ( 9)Cl 4 0.00002 0.90795 86. RY (10)Cl 4 0.00000 3.98505 87. RY ( 1) F 5 0.00187 1.99063 88. RY ( 2) F 5 0.00048 1.46779 89. RY ( 3) F 5 0.00011 1.37523 90. RY ( 4) F 5 0.00009 2.53130 91. RY ( 5) F 5 0.00007 1.81710 92. RY ( 6) F 5 0.00004 1.73347 93. RY ( 7) F 5 0.00002 1.73090 94. RY ( 8) F 5 0.00002 1.86651 95. RY ( 9) F 5 0.00001 3.14198 96. RY (10) F 5 0.00000 2.11678 97. RY ( 1)Cl 6 0.00285 0.65773 98. RY ( 2)Cl 6 0.00087 0.85568 99. RY ( 3)Cl 6 0.00053 0.52117 100. RY ( 4)Cl 6 0.00036 0.77904 101. RY ( 5)Cl 6 0.00012 1.01618 102. RY ( 6)Cl 6 0.00011 0.67659 103. RY ( 7)Cl 6 0.00005 0.67010 104. RY ( 8)Cl 6 0.00003 0.74431 105. RY ( 9)Cl 6 0.00001 0.83192 106. RY (10)Cl 6 0.00000 3.88490 ------------------------------- Total Lewis 82.95474 ( 98.7556%) Valence non-Lewis 0.87879 ( 1.0462%) Rydberg non-Lewis 0.16648 ( 0.1982%) ------------------------------- Total unit 1 84.00000 (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 : 1374438 words of 99954110 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*=1.49289, f(w)=0.71722 converged after 46 iterations Reference 2: rho*=1.11306, f(w)=0.82057 converged after 45 iterations Reference 3: rho*=1.34671, f(w)=0.83924 converged after 37 iterations Reference 4: rho*=1.20497, f(w)=0.70496 converged after 34 iterations Reference 5: rho*=1.49289, f(w)=0.71722 converged after 46 iterations Reference 6: rho*=1.04526, f(w)=0.84665 converged after 38 iterations Multi-ref( 6): D(W)=0.01737, F(W)=0.09932 converged after 149 iterations 1 reference structure has low weight (<35.0% of 15.5%); discarded Multi-ref( 5): D(W)=0.01737, F(W)=0.12331 converged after 219 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.14907 1.49289 0.09045 0.71722 0.90601 0.90601 2 0.28813 1.11306 0.05774 0.82057 0.91760 0.91760 3 0.20100 1.34671 0.08270 0.83924 0.93272 0.93272 4 0.21274 1.20497 0.06102 0.70496 0.89132 0.89132 5 0.14907 1.49289 0.09045 0.71722 0.90601 0.90601 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. Cl 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*(2) 23.52 2*(2) 15.88 P 1- F 3, ( P 1-Cl 4), ( F 3), Cl 4 3*(2) 15.33 P 1- F 3, ( P 1- F 5), ( F 3), F 5 4*(3) 10.83 ( P 1-Cl 2), P 1- F 3, Cl 2, ( F 3) 5*(3) 10.83 P 1- F 3, ( P 1-Cl 6), ( F 3), Cl 6 6 1.15 P 1-Cl 2, ( P 1- F 5), (Cl 2), F 5 7 1.15 ( P 1- F 5), P 1-Cl 6, F 5, (Cl 6) 8 0.90 P 1-Cl 2, P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), (Cl 2), ( F 3), Cl 4, F 5 9 0.90 P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), P 1-Cl 6, ( F 3), Cl 4, F 5, (Cl 6) 10 0.88 ( P 1-Cl 2), P 1- F 5, Cl 2, ( F 5) 11 0.88 P 1- F 5, ( P 1-Cl 6), ( F 5), Cl 6 12 0.82 ( P 1-Cl 2), P 1- F 3, ( P 1- F 5), P 1-Cl 6, Cl 2, ( F 3), F 5, (Cl 6) 13 0.82 P 1-Cl 2, P 1- F 3, ( P 1- F 5), ( P 1-Cl 6), (Cl 2), ( F 3), F 5, Cl 6 14 0.66 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), P 1- F 5, Cl 2, ( F 3), Cl 4, ( F 5) 15 0.66 P 1- F 3, ( P 1-Cl 4), P 1- F 5, ( P 1-Cl 6), ( F 3), Cl 4, ( F 5), Cl 6 16 0.64 ( P 1-Cl 4), P 1- F 5, Cl 4, ( F 5) 17 (2) 0.64 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1-Cl 6), Cl 2, ( F 3), ( F 3), Cl 6 18 0.62 P 1-Cl 4, ( P 1- F 5), (Cl 4), F 5 19 0.54 ( P 1-Cl 2), P 1-Cl 6, Cl 2, (Cl 6) 20 0.54 P 1-Cl 2, ( P 1-Cl 6), (Cl 2), Cl 6 21 (2) 0.52 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1- F 5), Cl 2, ( F 3), ( F 3), F 5 22 (2) 0.52 P 1- F 3, P 1- F 3, ( P 1- F 5), ( P 1-Cl 6), ( F 3), ( F 3), F 5, Cl 6 23 0.51 P 1-Cl 2, ( P 1-Cl 4), (Cl 2), Cl 4 24 0.51 ( P 1-Cl 4), P 1-Cl 6, Cl 4, (Cl 6) 25 0.45 ( P 1-Cl 4), ( P 1- F 5), P 1, F 5 26 0.45 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), P 1, Cl 2, ( F 3), F 5 27 0.45 P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), ( P 1-Cl 6), P 1, ( F 3), F 5, Cl 6 28 0.41 ( P 1-Cl 2), ( P 1- F 5), P 1, F 5 29 0.41 ( P 1- F 5), ( P 1-Cl 6), P 1, F 5 30 0.38 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), P 1-Cl 6, Cl 2, ( F 3), Cl 4, (Cl 6) 31 0.38 P 1-Cl 2, P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), (Cl 2), ( F 3), Cl 4, Cl 6 32 0.37 P 1- F 3, P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), ( F 3), ( F 3), Cl 4, F 5 33 0.34 ( P 1-Cl 2), P 1- F 3, P 1-Cl 4, ( P 1- F 5), Cl 2, ( F 3), (Cl 4), F 5 34 0.34 P 1- F 3, P 1-Cl 4, ( P 1- F 5), ( P 1-Cl 6), ( F 3), (Cl 4), F 5, Cl 6 35 0.33 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2 36 0.33 ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 6 37 0.33 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 2, ( F 3), Cl 6 38 (2) 0.32 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1-Cl 4), Cl 2, ( F 3), ( F 3), Cl 4 39 (2) 0.32 P 1- F 3, P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), ( F 3), ( F 3), Cl 4, Cl 6 40 0.31 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), P 1, ( F 3), Cl 4, F 5 41 0.31 P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), ( P 1-Cl 6), P 1, ( F 3), Cl 4, F 5 42 0.30 ( P 1-Cl 2), P 1- F 3, P 1- F 5, ( P 1-Cl 6), Cl 2, ( F 3), ( F 5), Cl 6 43 0.28 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 2 44 0.28 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 6 45 0.21 ( P 1-Cl 4), ( P 1- F 5), P 1, ( F 3), Cl 4, F 5 46 0.20 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 4 47 0.20 ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 4 48 0.19 ( P 1-Cl 2), P 1-Cl 4, Cl 2, (Cl 4) 49 0.19 P 1-Cl 4, ( P 1-Cl 6), (Cl 4), Cl 6 50 0.19 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 2, ( F 3), Cl 4 51 0.19 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, ( F 3), Cl 4, Cl 6 52 0.17 ( P 1-Cl 2), ( P 1- F 5), P 1, Cl 2, ( F 3), F 5 53 0.17 ( P 1- F 5), ( P 1-Cl 6), P 1, ( F 3), F 5, Cl 6 54 0.16 ( P 1-Cl 2), P 1- F 3, P 1-Cl 4, ( P 1-Cl 6), Cl 2, ( F 3), (Cl 4), Cl 6 55 0.12 ( P 1-Cl 4), ( P 1- F 5), P 1, Cl 4 56 0.11 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2, ( F 3), Cl 4 57 0.11 ( P 1-Cl 4), ( P 1-Cl 6), P 1, ( F 3), Cl 4, Cl 6 58 0.10 ( P 1-Cl 2), ( P 1- F 5), P 1, Cl 2 59 0.10 ( P 1- F 5), ( P 1-Cl 6), P 1, Cl 6 60-62 0.25 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0647 0.8419 0.6730 0.7498 0.7639 0.8419 c --- 0.5306 0.2007 0.4369 0.2402 0.5306 i --- 0.3113 0.4723 0.3129 0.5237 0.3113 2. Cl t 0.8419 3.1441 0.0000 0.0000 0.0000 0.0000 c 0.5306 --- 0.0000 0.0000 0.0000 0.0000 i 0.3113 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.6730 0.0000 3.3185 0.0000 0.0000 0.0000 c 0.2007 0.0000 --- 0.0000 0.0000 0.0000 i 0.4723 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 0.7498 0.0000 0.0000 3.2268 0.0000 0.0000 c 0.4369 0.0000 0.0000 --- 0.0000 0.0000 i 0.3129 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.7639 0.0000 0.0000 0.0000 3.2312 0.0000 c 0.2402 0.0000 0.0000 0.0000 --- 0.0000 i 0.5237 0.0000 0.0000 0.0000 --- 0.0000 6. Cl t 0.8419 0.0000 0.0000 0.0000 0.0000 3.1441 c 0.5306 0.0000 0.0000 0.0000 0.0000 --- i 0.3113 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8705 1.9390 1.9315 2. Cl 0.8419 0.5306 0.3113 3. F 0.6730 0.2007 0.4723 4. Cl 0.7498 0.4369 0.3129 5. F 0.7639 0.2402 0.5237 6. Cl 0.8419 0.5306 0.3113 $NRTSTR STR ! Wgt = 23.52% 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 = 15.88% 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 = 15.33% 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 = 10.83% 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 = 10.83% 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 1821514 words (13.90 MB) Maximum scratch memory used by G09NBO was 65384 words (0.50 MB) Read Unf file /scratch/webmo-13362/402312/Gau-27584.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl3F2 (ax,eq) NAtoms= 6 NBasis= 106 NBsUse= 106 ICharg= 0 Multip= 1 NE= 84 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= -1921.68614409 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl3F2P1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\PCl3F2 (ax,eq)\\0,1\P\Cl,1,2.052179848\F,1,1.611631835,2,89.4342106 2\Cl,1,2.142373302,2,92.20322616,3,-177.1096534,0\F,1,1.587943045,2,11 9.5398841,3,-88.00762277,0\Cl,1,2.052179848,2,120.8532704,3,89.0028689 ,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-1921.6861441\RMSD=8.697e-0 9\Dipole=0.1530994,-0.1805736,0.1039654\Quadrupole=-2.5342553,0.862666 8,1.6715886,0.1618481,-0.137188,0.6803482\PG=CS [SG(Cl1F2P1),X(Cl2)]\\ @ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 28.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:54:28 2019.