Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402317/Gau-28478.inp" -scrdir="/scratch/webmo-13362/402317/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28479. 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; ---------------- PF5 (trig bipyr) ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 F 1 B2 2 A1 F 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 1.56945 B2 1.59667 B3 1.59667 B4 1.56945 B5 1.56945 A1 90. A2 90. A3 120.00002 A4 120.00002 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 1.569445 3 9 0 1.596671 0.000000 0.000000 4 9 0 -1.596671 0.000000 0.000000 5 9 0 0.000000 1.359179 -0.784723 6 9 0 0.000000 -1.359179 -0.784723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569445 0.000000 3 F 1.596671 2.238865 0.000000 4 F 1.596671 2.238865 3.193342 0.000000 5 F 1.569445 2.718359 2.238865 2.238865 0.000000 6 F 1.569445 2.718359 2.238865 2.238865 2.718358 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.569445 0.000000 3 9 0 0.000000 0.000000 1.596671 4 9 0 0.000000 0.000000 -1.596671 5 9 0 1.359179 -0.784723 0.000000 6 9 0 -1.359179 -0.784723 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5998678 3.0251061 3.0251061 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 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7001713090D+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 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.6383831601 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= 94 RedAO= T EigKep= 5.09D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=12585690. 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) = -840.676371392 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.39370 -24.76823 -24.76823 -24.76822 -24.72493 Alpha occ. eigenvalues -- -24.72493 -6.82235 -4.98802 -4.98802 -4.98523 Alpha occ. eigenvalues -- -1.32541 -1.26546 -1.26546 -1.22980 -1.20049 Alpha occ. eigenvalues -- -0.71245 -0.60725 -0.60725 -0.59312 -0.52782 Alpha occ. eigenvalues -- -0.52782 -0.51177 -0.51177 -0.48988 -0.47311 Alpha occ. eigenvalues -- -0.45487 -0.43685 -0.43685 -0.41452 -0.41452 Alpha virt. eigenvalues -- 0.00030 0.07967 0.07967 0.19035 0.21969 Alpha virt. eigenvalues -- 0.28399 0.28399 0.32702 0.54209 0.54209 Alpha virt. eigenvalues -- 0.77354 0.77354 0.91174 1.07023 1.07023 Alpha virt. eigenvalues -- 1.11001 1.11001 1.11654 1.14512 1.14512 Alpha virt. eigenvalues -- 1.14852 1.16067 1.17244 1.33768 1.33768 Alpha virt. eigenvalues -- 1.38440 1.38440 1.40047 1.47950 1.54589 Alpha virt. eigenvalues -- 1.54589 1.69093 1.69731 1.69731 1.73390 Alpha virt. eigenvalues -- 1.74495 1.74495 1.76204 1.80622 1.80622 Alpha virt. eigenvalues -- 1.82347 1.82347 1.82775 1.97081 1.99618 Alpha virt. eigenvalues -- 1.99618 2.00047 2.03961 2.03961 2.13285 Alpha virt. eigenvalues -- 2.13285 2.18396 2.18396 2.58411 2.64906 Alpha virt. eigenvalues -- 2.89947 2.89947 2.95023 3.64127 3.92474 Alpha virt. eigenvalues -- 4.11474 4.11474 4.61601 4.75925 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -77.39370 -24.76823 -24.76823 -24.76822 -24.72493 1 1 P 1S 0.99627 0.00000 0.00000 0.00002 0.00000 2 2S 0.01421 0.00000 0.00000 -0.00006 0.00000 3 2PX 0.00000 -0.00020 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00020 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 6 3S -0.02680 0.00000 0.00000 0.00030 0.00000 7 3PX 0.00000 0.00112 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00112 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 10 4S 0.00233 0.00000 0.00000 -0.00280 0.00000 11 4PX 0.00000 -0.00110 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00110 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00174 14 5XX 0.00952 0.00000 -0.00065 0.00045 0.00000 15 5YY 0.00952 0.00000 0.00065 0.00045 0.00000 16 5ZZ 0.00951 0.00000 0.00000 -0.00007 0.00000 17 5XY 0.00000 -0.00076 0.00000 0.00000 0.00000 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 -0.00003 0.00000 0.81073 0.57323 0.00000 21 2S -0.00018 0.00000 0.01588 0.01094 0.00000 22 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 23 2PY 0.00013 0.00000 -0.00060 -0.00041 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00093 0.00000 0.01288 0.01013 0.00000 26 3PX 0.00000 0.00023 0.00000 0.00000 0.00000 27 3PY -0.00033 0.00000 0.00060 0.00003 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 29 4XX -0.00005 0.00000 -0.00669 -0.00491 0.00000 30 4YY -0.00037 0.00000 -0.00719 -0.00508 0.00000 31 4ZZ -0.00008 0.00000 -0.00672 -0.00490 0.00000 32 4XY 0.00000 -0.00007 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 35 3 F 1S 0.00000 0.00000 0.00000 -0.00003 0.70203 36 2S -0.00002 0.00000 0.00000 -0.00032 0.01326 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 0.00008 0.00000 0.00000 -0.00001 -0.00047 40 3S 0.00048 0.00000 0.00000 0.00141 0.01282 41 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 43 3PZ -0.00025 0.00000 0.00000 -0.00004 0.00011 44 4XX 0.00006 0.00000 0.00007 -0.00031 -0.00616 45 4YY 0.00006 0.00000 -0.00007 -0.00031 -0.00616 46 4ZZ -0.00025 0.00000 0.00000 -0.00034 -0.00633 47 4XY 0.00000 0.00008 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00016 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00016 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 -0.00003 -0.70203 51 2S -0.00002 0.00000 0.00000 -0.00032 -0.01326 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ -0.00008 0.00000 0.00000 0.00001 -0.00047 55 3S 0.00048 0.00000 0.00000 0.00141 -0.01282 56 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 58 3PZ 0.00025 0.00000 0.00000 0.00004 0.00011 59 4XX 0.00006 0.00000 0.00007 -0.00031 0.00616 60 4YY 0.00006 0.00000 -0.00007 -0.00031 0.00616 61 4ZZ -0.00025 0.00000 0.00000 -0.00034 0.00633 62 4XY 0.00000 0.00008 0.00000 0.00000 0.00000 63 4XZ 0.00000 -0.00016 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 65 5 F 1S -0.00003 0.70211 -0.40536 0.57323 0.00000 66 2S -0.00018 0.01375 -0.00794 0.01094 0.00000 67 2PX 0.00011 -0.00046 0.00024 -0.00035 0.00000 68 2PY -0.00007 0.00024 -0.00019 0.00020 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00093 0.01115 -0.00644 0.01013 0.00000 71 3PX -0.00029 0.00051 -0.00016 0.00003 0.00000 72 3PY 0.00017 -0.00016 0.00032 -0.00002 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 74 4XX -0.00029 -0.00614 0.00349 -0.00504 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(A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -24.72493 -6.82235 -4.98802 -4.98802 -4.98523 1 1 P 1S 0.00001 -0.27441 0.00000 0.00000 0.00000 2 2S -0.00005 1.02428 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99236 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99236 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99230 6 3S -0.00039 0.06717 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02785 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02785 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02827 10 4S -0.00135 -0.00743 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00398 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00398 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00212 14 5XX 0.00008 -0.01558 0.00000 -0.00156 0.00000 15 5YY 0.00008 -0.01558 0.00000 0.00156 0.00000 16 5ZZ 0.00160 -0.01502 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.00181 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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7 3PX 0.56450 8 3PY 0.56450 9 3PZ 0.58797 10 4S -0.02629 11 4PX 0.12299 12 4PY 0.12299 13 4PZ 0.08162 14 5XX 0.04976 15 5YY 0.04976 16 5ZZ 0.13384 17 5XY 0.12079 18 5XZ 0.08262 19 5YZ 0.08262 20 2 F 1S 1.99306 21 2S 0.96508 22 2PX 1.13367 23 2PY 0.98268 24 2PZ 1.19609 25 3S 0.91033 26 3PX 0.72858 27 3PY 0.54741 28 3PZ 0.73134 29 4XX 0.01397 30 4YY 0.04645 31 4ZZ 0.01166 32 4XY 0.00478 33 4XZ 0.00020 34 4YZ 0.00363 35 3 F 1S 1.99303 36 2S 0.95981 37 2PX 1.16783 38 2PY 1.16783 39 2PZ 0.98335 40 3S 0.91295 41 3PX 0.74876 42 3PY 0.74876 43 3PZ 0.56236 44 4XX 0.01326 45 4YY 0.01326 46 4ZZ 0.04444 47 4XY 0.00040 48 4XZ 0.00336 49 4YZ 0.00336 50 4 F 1S 1.99303 51 2S 0.95981 52 2PX 1.16783 53 2PY 1.16783 54 2PZ 0.98335 55 3S 0.91295 56 3PX 0.74876 57 3PY 0.74876 58 3PZ 0.56236 59 4XX 0.01326 60 4YY 0.01326 61 4ZZ 0.04444 62 4XY 0.00040 63 4XZ 0.00336 64 4YZ 0.00336 65 5 F 1S 1.99306 66 2S 0.96508 67 2PX 1.02042 68 2PY 1.09592 69 2PZ 1.19609 70 3S 0.91033 71 3PX 0.59270 72 3PY 0.68329 73 3PZ 0.73134 74 4XX 0.03803 75 4YY 0.02179 76 4ZZ 0.01166 77 4XY 0.00538 78 4XZ 0.00277 79 4YZ 0.00105 80 6 F 1S 1.99306 81 2S 0.96508 82 2PX 1.02042 83 2PY 1.09592 84 2PZ 1.19609 85 3S 0.91033 86 3PX 0.59270 87 3PY 0.68329 88 3PZ 0.73134 89 4XX 0.03803 90 4YY 0.02179 91 4ZZ 0.01166 92 4XY 0.00538 93 4XZ 0.00277 94 4YZ 0.00105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980491 0.317285 0.307683 0.307683 0.317285 0.317285 2 F 0.317285 9.030666 -0.034924 -0.034924 -0.004592 -0.004592 3 F 0.307683 -0.034924 9.120278 -0.000419 -0.034924 -0.034924 4 F 0.307683 -0.034924 -0.000419 9.120278 -0.034924 -0.034924 5 F 0.317285 -0.004592 -0.034924 -0.034924 9.030666 -0.004592 6 F 0.317285 -0.004592 -0.034924 -0.034924 -0.004592 9.030666 Mulliken charges: 1 1 P 1.452289 2 F -0.268918 3 F -0.322768 4 F -0.322768 5 F -0.268918 6 F -0.268918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452289 2 F -0.268918 3 F -0.322768 4 F -0.322768 5 F -0.268918 6 F -0.268918 Electronic spatial extent (au): = 483.9672 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= -35.9306 YY= -35.9306 ZZ= -39.2412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1035 YY= 1.1035 ZZ= -2.2071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2503 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2503 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1927 YYYY= -129.1927 ZZZZ= -178.4224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0642 XXZZ= -49.6343 YYZZ= -49.6343 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016383831601D+02 E-N=-2.802777332986D+03 KE= 8.357772254151D+02 Symmetry A1 KE= 5.499006104327D+02 Symmetry A2 KE= 1.273250950706D+01 Symmetry B1 KE= 1.365132332800D+02 Symmetry B2 KE= 1.366308721953D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.393700 106.048217 2 (E')--O -24.768230 37.080290 3 (E')--O -24.768230 37.080290 4 (A1')--O -24.768221 37.079113 5 (A2")--O -24.724929 37.077497 6 (A1')--O -24.724928 37.082138 7 (A1')--O -6.822353 15.716327 8 (E')--O -4.988024 14.725348 9 (E')--O -4.988024 14.725348 10 (A2")--O -4.985226 14.724108 11 (A1')--O -1.325413 3.336208 12 (E')--O -1.265465 3.805817 13 (E')--O -1.265465 3.805817 14 (A2")--O -1.229801 3.731306 15 (A1')--O -1.200493 4.055249 16 (A1')--O -0.712446 3.343763 17 (E')--O -0.607247 3.027306 18 (E')--O -0.607247 3.027306 19 (A2")--O -0.593120 3.033885 20 (E")--O -0.527819 2.817483 21 (E")--O -0.527819 2.817483 22 (E')--O -0.511765 2.999968 23 (E')--O -0.511765 2.999968 24 (A1')--O -0.489884 3.339158 25 (A2')--O -0.473105 3.306483 26 (A2")--O -0.454867 3.382385 27 (E')--O -0.436847 3.311405 28 (E')--O -0.436847 3.311405 29 (E")--O -0.414524 3.548772 30 (E")--O -0.414524 3.548772 31 (A1')--V 0.000297 4.171871 32 (E')--V 0.079666 2.958025 33 (E')--V 0.079666 2.958025 34 (A2")--V 0.190354 2.532738 35 (A1')--V 0.219693 2.112790 36 (E')--V 0.283993 2.136364 37 (E')--V 0.283993 2.136364 38 (A2")--V 0.327019 3.458844 39 (E")--V 0.542088 2.763136 40 (E")--V 0.542088 2.763136 41 (E')--V 0.773535 3.385211 42 (E')--V 0.773535 3.385211 43 (A1')--V 0.911741 2.812629 44 (E")--V 1.070225 4.066610 45 (E")--V 1.070225 4.066610 46 (E')--V 1.110007 3.832123 47 (E')--V 1.110007 3.832123 48 (A1')--V 1.116539 4.016854 49 (E')--V 1.145120 4.113334 50 (E')--V 1.145120 4.113334 51 (A2")--V 1.148515 4.155683 52 (A1')--V 1.160668 4.095348 53 (A2')--V 1.172437 4.699277 54 (E")--V 1.337683 4.361734 55 (E")--V 1.337683 4.361734 56 (E')--V 1.384402 4.272937 57 (E')--V 1.384402 4.272937 58 (A1')--V 1.400468 2.815179 59 (A2")--V 1.479504 4.057894 60 (E')--V 1.545889 3.313523 61 (E')--V 1.545889 3.313523 62 (A2')--V 1.690931 2.829830 63 (E")--V 1.697308 2.752901 64 (E")--V 1.697308 2.752901 65 (A2")--V 1.733902 3.312371 66 (E')--V 1.744948 3.039541 67 (E')--V 1.744948 3.039541 68 (A1")--V 1.762042 2.802323 69 (E')--V 1.806216 2.904089 70 (E')--V 1.806216 2.904089 71 (E")--V 1.823468 2.882230 72 (E")--V 1.823468 2.882230 73 (A1')--V 1.827753 3.723980 74 (A1')--V 1.970808 3.339539 75 (E')--V 1.996176 3.538447 76 (E')--V 1.996176 3.538447 77 (A2")--V 2.000466 4.052630 78 (E")--V 2.039614 3.543829 79 (E")--V 2.039614 3.543829 80 (E")--V 2.132845 3.425659 81 (E")--V 2.132845 3.425659 82 (E')--V 2.183963 3.833822 83 (E')--V 2.183963 3.833822 84 (A1')--V 2.584110 6.357060 85 (A2")--V 2.649058 5.878609 86 (E')--V 2.899474 5.770262 87 (E')--V 2.899474 5.770262 88 (A1')--V 2.950226 6.307209 89 (A1')--V 3.641272 9.366731 90 (A1')--V 3.924741 10.922678 91 (E')--V 4.114737 11.763978 92 (E')--V 4.114737 11.763978 93 (A2")--V 4.616014 13.056582 94 (A1')--V 4.759253 13.251792 Total kinetic energy from orbitals= 8.357772254151D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402317/Gau-28479.EIn" output file "/scratch/webmo-13362/402317/Gau-28479.EOu" message file "/scratch/webmo-13362/402317/Gau-28479.EMs" fchk file "/scratch/webmo-13362/402317/Gau-28479.EFC" mat. el file "/scratch/webmo-13362/402317/Gau-28479.EUF" Writing Wrt12E file "/scratch/webmo-13362/402317/Gau-28479.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 4465 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: PF5 (trig bipyr) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -73.58463 2 P 1 s Cor( 2s) 1.99999 -10.63131 3 P 1 s Val( 3s) 0.76389 -0.35348 4 P 1 s Ryd( 4s) 0.00106 1.51926 5 P 1 s Ryd( 5s) 0.00001 2.49617 6 P 1 px Cor( 2p) 1.99998 -4.98797 7 P 1 px Val( 3p) 0.45112 -0.06717 8 P 1 px Ryd( 4p) 0.01100 0.30285 9 P 1 py Cor( 2p) 1.99998 -4.98797 10 P 1 py Val( 3p) 0.45112 -0.06717 11 P 1 py Ryd( 4p) 0.01100 0.30285 12 P 1 pz Cor( 2p) 1.99998 -4.98517 13 P 1 pz Val( 3p) 0.44556 0.00416 14 P 1 pz Ryd( 4p) 0.01114 0.33297 15 P 1 dxy Ryd( 3d) 0.02050 0.87952 16 P 1 dxz Ryd( 3d) 0.02086 0.69803 17 P 1 dyz Ryd( 3d) 0.02086 0.69803 18 P 1 dx2y2 Ryd( 3d) 0.02050 0.87952 19 P 1 dz2 Ryd( 3d) 0.02651 1.07369 20 F 2 s Cor( 1s) 2.00000 -24.76814 21 F 2 s Val( 2s) 1.91497 -1.15966 22 F 2 s Ryd( 3s) 0.00085 1.92358 23 F 2 s Ryd( 4s) 0.00003 3.94229 24 F 2 px Val( 2p) 1.91488 -0.47391 25 F 2 px Ryd( 3p) 0.00006 1.28780 26 F 2 py Val( 2p) 1.72799 -0.50547 27 F 2 py Ryd( 3p) 0.00023 1.58798 28 F 2 pz Val( 2p) 1.96480 -0.47257 29 F 2 pz Ryd( 3p) 0.00046 1.29292 30 F 2 dxy Ryd( 3d) 0.00293 1.90055 31 F 2 dxz Ryd( 3d) 0.00005 1.76998 32 F 2 dyz Ryd( 3d) 0.00262 1.89875 33 F 2 dx2y2 Ryd( 3d) 0.00384 2.14825 34 F 2 dz2 Ryd( 3d) 0.00156 1.91807 35 F 3 s Cor( 1s) 2.00000 -24.72484 36 F 3 s Val( 2s) 1.91805 -1.12239 37 F 3 s Ryd( 3s) 0.00029 2.00132 38 F 3 s Ryd( 4s) 0.00014 3.73992 39 F 3 px Val( 2p) 1.95218 -0.43831 40 F 3 px Ryd( 3p) 0.00033 1.28256 41 F 3 py Val( 2p) 1.95218 -0.43831 42 F 3 py Ryd( 3p) 0.00033 1.28256 43 F 3 pz Val( 2p) 1.73609 -0.46514 44 F 3 pz Ryd( 3p) 0.00024 1.75107 45 F 3 dxy Ryd( 3d) 0.00007 1.81766 46 F 3 dxz Ryd( 3d) 0.00243 1.91725 47 F 3 dyz Ryd( 3d) 0.00243 1.91725 48 F 3 dx2y2 Ryd( 3d) 0.00007 1.81766 49 F 3 dz2 Ryd( 3d) 0.00475 2.32609 50 F 4 s Cor( 1s) 2.00000 -24.72484 51 F 4 s Val( 2s) 1.91805 -1.12239 52 F 4 s Ryd( 3s) 0.00029 2.00132 53 F 4 s Ryd( 4s) 0.00014 3.73992 54 F 4 px Val( 2p) 1.95218 -0.43831 55 F 4 px Ryd( 3p) 0.00033 1.28256 56 F 4 py Val( 2p) 1.95218 -0.43831 57 F 4 py Ryd( 3p) 0.00033 1.28256 58 F 4 pz Val( 2p) 1.73609 -0.46514 59 F 4 pz Ryd( 3p) 0.00024 1.75107 60 F 4 dxy Ryd( 3d) 0.00007 1.81766 61 F 4 dxz Ryd( 3d) 0.00243 1.91725 62 F 4 dyz Ryd( 3d) 0.00243 1.91725 63 F 4 dx2y2 Ryd( 3d) 0.00007 1.81766 64 F 4 dz2 Ryd( 3d) 0.00475 2.32609 65 F 5 s Cor( 1s) 2.00000 -24.76814 66 F 5 s Val( 2s) 1.91497 -1.15966 67 F 5 s Ryd( 3s) 0.00085 1.92358 68 F 5 s Ryd( 4s) 0.00003 3.94229 69 F 5 px Val( 2p) 1.77471 -0.49758 70 F 5 px Ryd( 3p) 0.00019 1.51294 71 F 5 py Val( 2p) 1.86816 -0.48180 72 F 5 py Ryd( 3p) 0.00010 1.36284 73 F 5 pz Val( 2p) 1.96480 -0.47257 74 F 5 pz Ryd( 3p) 0.00046 1.29292 75 F 5 dxy Ryd( 3d) 0.00361 2.08632 76 F 5 dxz Ryd( 3d) 0.00198 1.86656 77 F 5 dyz Ryd( 3d) 0.00069 1.80218 78 F 5 dx2y2 Ryd( 3d) 0.00316 1.96248 79 F 5 dz2 Ryd( 3d) 0.00156 1.91807 80 F 6 s Cor( 1s) 2.00000 -24.76814 81 F 6 s Val( 2s) 1.91497 -1.15966 82 F 6 s Ryd( 3s) 0.00085 1.92358 83 F 6 s Ryd( 4s) 0.00003 3.94229 84 F 6 px Val( 2p) 1.77471 -0.49758 85 F 6 px Ryd( 3p) 0.00019 1.51294 86 F 6 py Val( 2p) 1.86816 -0.48180 87 F 6 py Ryd( 3p) 0.00010 1.36284 88 F 6 pz Val( 2p) 1.96480 -0.47257 89 F 6 pz Ryd( 3p) 0.00046 1.29292 90 F 6 dxy Ryd( 3d) 0.00361 2.08632 91 F 6 dxz Ryd( 3d) 0.00198 1.86656 92 F 6 dyz Ryd( 3d) 0.00069 1.80218 93 F 6 dx2y2 Ryd( 3d) 0.00316 1.96248 94 F 6 dz2 Ryd( 3d) 0.00156 1.91807 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 2.74495 9.99994 2.11169 0.14342 12.25505 F 2 -0.53526 2.00000 7.52264 0.01262 9.53526 F 3 -0.56958 2.00000 7.55849 0.01109 9.56958 F 4 -0.56958 2.00000 7.55849 0.01109 9.56958 F 5 -0.53526 2.00000 7.52264 0.01262 9.53526 F 6 -0.53526 2.00000 7.52264 0.01262 9.53526 ==================================================================== * Total * 0.00000 19.99993 39.79660 0.20347 60.00000 Natural Population --------------------------------------------------------- Core 19.99993 ( 99.9997% of 20) Valence 39.79660 ( 99.4915% of 40) Natural Minimal Basis 59.79653 ( 99.6609% of 60) Natural Rydberg Basis 0.20347 ( 0.3391% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 0.76)3p( 1.35)3d( 0.11)4p( 0.03) F 2 [core]2s( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2s( 1.92)2p( 5.64)3d( 0.01) F 4 [core]2s( 1.92)2p( 5.64)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 59.13244 0.86756 10 5 0 15 0 5 2 2 1.66 58.73482 1.26518 10 3 0 17 0 4 3 2 1.65 57.73635 2.26365 10 0 0 20 0 4 4 2 1.90 59.13244 0.86756 10 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99993 (100.000% of 20) Valence Lewis 39.13251 ( 97.831% of 40) ================== ============================= Total Lewis 59.13244 ( 98.554% of 60) ----------------------------------------------------- Valence non-Lewis 0.71491 ( 1.192% of 60) Rydberg non-Lewis 0.15265 ( 0.254% of 60) ================== ============================= Total non-Lewis 0.86756 ( 1.446% of 60) ------------------------------------------------------- (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. (1.99998) 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. (1.99998) 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. (1.99998) 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) 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 8. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (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 11. (1.99114) LP ( 1) F 2 s( 77.35%)p 0.29( 22.64%)d 0.00( 0.01%) 0.0000 0.8795 0.0007 -0.0005 0.0000 0.0000 0.4758 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 0.0046 12. (1.96731) 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 0.9994 0.0006 0.0000 0.0000 -0.0357 0.0000 0.0000 13. (1.91781) 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 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0388 0.0000 0.0000 0.0000 0.0000 14. (1.99065) LP ( 1) F 3 s( 77.61%)p 0.29( 22.38%)d 0.00( 0.01%) 0.0000 0.8810 0.0007 -0.0008 0.0000 0.0000 0.0000 0.0000 0.4730 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0100 15. (1.95456) 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 0.9994 0.0027 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0348 0.0000 0.0000 0.0000 16. (1.95456) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0011 0.0000 17. (1.99065) LP ( 1) F 4 s( 77.61%)p 0.29( 22.38%)d 0.00( 0.01%) 0.0000 0.8810 0.0007 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.4730 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0100 18. (1.95456) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0027 0.0000 0.0000 0.0000 0.0000 0.0011 0.0348 0.0000 0.0000 0.0000 19. (1.95456) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0027 0.0000 0.0000 0.0000 0.0000 0.0348 0.0011 0.0000 20. (1.99114) LP ( 1) F 5 s( 77.35%)p 0.29( 22.64%)d 0.00( 0.01%) 0.0000 0.8795 0.0007 -0.0005 0.4120 -0.0055 -0.2379 0.0032 0.0000 0.0000 0.0079 0.0000 0.0000 -0.0046 0.0046 21. (1.96731) 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 0.9994 0.0006 0.0000 -0.0309 0.0178 0.0000 0.0000 22. (1.91781) 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 0.0023 0.8654 0.0040 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0336 0.0000 23. (1.99114) LP ( 1) F 6 s( 77.35%)p 0.29( 22.64%)d 0.00( 0.01%) 0.0000 0.8795 0.0007 -0.0005 -0.4120 0.0055 -0.2379 0.0032 0.0000 0.0000 -0.0079 0.0000 0.0000 -0.0046 0.0046 24. (1.96731) 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 0.9994 0.0006 0.0000 0.0309 0.0178 0.0000 0.0000 25. (1.91781) 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 -0.0023 0.8654 0.0040 0.0000 0.0000 0.0194 0.0000 0.0000 -0.0336 0.0000 26. (1.95264) BD ( 1) P 1- F 2 ( 16.47%) 0.4058* P 1 s( 21.01%)p 3.10( 65.20%)d 0.66( 13.78%) 0.0000 0.0000 0.4583 0.0103 0.0008 0.0000 0.0000 0.0000 0.0000 0.8044 -0.0704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1211 -0.3510 ( 83.53%) 0.9139* F 2 s( 22.62%)p 3.41( 77.08%)d 0.01( 0.31%) 0.0000 0.4756 -0.0039 0.0013 0.0000 0.0000 -0.8779 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0468 -0.0295 27. (1.92314) BD ( 1) P 1- F 3 ( 14.13%) 0.3759* P 1 s( 18.51%)p 2.70( 50.00%)d 1.70( 31.49%) 0.0000 0.0000 0.4300 -0.0114 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7044 -0.0618 0.0000 0.0000 0.0000 0.0000 0.5612 ( 85.87%) 0.9267* F 3 s( 22.36%)p 3.46( 77.37%)d 0.01( 0.27%) 0.0000 0.4729 -0.0035 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8796 0.0051 0.0000 0.0000 0.0000 0.0000 0.0516 28. (1.92314) BD ( 1) P 1- F 4 ( 14.13%) 0.3759* P 1 s( 18.51%)p 2.70( 50.00%)d 1.70( 31.49%) 0.0000 0.0000 0.4300 -0.0114 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7044 0.0618 0.0000 0.0000 0.0000 0.0000 0.5612 ( 85.87%) 0.9267* F 4 s( 22.36%)p 3.46( 77.37%)d 0.01( 0.27%) 0.0000 0.4729 -0.0035 0.0011 0.0000 0.0000 0.0000 0.0000 0.8796 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0516 29. (1.95264) BD ( 1) P 1- F 5 ( 16.47%) 0.4058* P 1 s( 21.01%)p 3.10( 65.20%)d 0.66( 13.78%) 0.0000 0.0000 0.4583 0.0103 0.0008 0.0000 0.6966 -0.0610 0.0000 -0.4022 0.0352 0.0000 0.0000 0.0000 -0.1048 0.0000 0.0000 0.0605 -0.3510 ( 83.53%) 0.9139* F 5 s( 22.62%)p 3.41( 77.08%)d 0.01( 0.31%) 0.0000 0.4756 -0.0039 0.0013 -0.7603 0.0031 0.4390 -0.0018 0.0000 0.0000 -0.0405 0.0000 0.0000 0.0234 -0.0295 30. (1.95264) BD ( 1) P 1- F 6 ( 16.47%) 0.4058* P 1 s( 21.01%)p 3.10( 65.20%)d 0.66( 13.78%) 0.0000 0.0000 0.4583 0.0103 0.0008 0.0000 -0.6966 0.0610 0.0000 -0.4022 0.0352 0.0000 0.0000 0.0000 0.1048 0.0000 0.0000 0.0605 -0.3510 ( 83.53%) 0.9139* F 6 s( 22.62%)p 3.41( 77.08%)d 0.01( 0.31%) 0.0000 0.4756 -0.0039 0.0013 0.7603 -0.0031 0.4390 -0.0018 0.0000 0.0000 0.0405 0.0000 0.0000 0.0234 -0.0295 ---------------- non-Lewis ---------------------------------------------------- 31. (0.15877) BD*( 1) P 1- F 2 ( 83.53%) 0.9139* P 1 s( 21.01%)p 3.10( 65.20%)d 0.66( 13.78%) 0.0000 0.0000 0.4583 0.0103 0.0008 0.0000 0.0000 0.0000 0.0000 0.8044 -0.0704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1211 -0.3510 ( 16.47%) -0.4058* F 2 s( 22.62%)p 3.41( 77.08%)d 0.01( 0.31%) 0.0000 0.4756 -0.0039 0.0013 0.0000 0.0000 -0.8779 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0468 -0.0295 32. (0.11930) BD*( 1) P 1- F 3 ( 85.87%) 0.9267* P 1 s( 18.51%)p 2.70( 50.00%)d 1.70( 31.49%) 0.0000 0.0000 0.4300 -0.0114 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7044 -0.0618 0.0000 0.0000 0.0000 0.0000 0.5612 ( 14.13%) -0.3759* F 3 s( 22.36%)p 3.46( 77.37%)d 0.01( 0.27%) 0.0000 0.4729 -0.0035 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8796 0.0051 0.0000 0.0000 0.0000 0.0000 0.0516 33. (0.11930) BD*( 1) P 1- F 4 ( 85.87%) 0.9267* P 1 s( 18.51%)p 2.70( 50.00%)d 1.70( 31.49%) 0.0000 0.0000 0.4300 -0.0114 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7044 0.0618 0.0000 0.0000 0.0000 0.0000 0.5612 ( 14.13%) -0.3759* F 4 s( 22.36%)p 3.46( 77.37%)d 0.01( 0.27%) 0.0000 0.4729 -0.0035 0.0011 0.0000 0.0000 0.0000 0.0000 0.8796 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0516 34. (0.15877) BD*( 1) P 1- F 5 ( 83.53%) 0.9139* P 1 s( 21.01%)p 3.10( 65.20%)d 0.66( 13.78%) 0.0000 0.0000 0.4583 0.0103 0.0008 0.0000 0.6966 -0.0610 0.0000 -0.4022 0.0352 0.0000 0.0000 0.0000 -0.1048 0.0000 0.0000 0.0605 -0.3510 ( 16.47%) -0.4058* F 5 s( 22.62%)p 3.41( 77.08%)d 0.01( 0.31%) 0.0000 0.4756 -0.0039 0.0013 -0.7603 0.0031 0.4390 -0.0018 0.0000 0.0000 -0.0405 0.0000 0.0000 0.0234 -0.0295 35. (0.15877) BD*( 1) P 1- F 6 ( 83.53%) 0.9139* P 1 s( 21.01%)p 3.10( 65.20%)d 0.66( 13.78%) 0.0000 0.0000 0.4583 0.0103 0.0008 0.0000 -0.6966 0.0610 0.0000 -0.4022 0.0352 0.0000 0.0000 0.0000 0.1048 0.0000 0.0000 0.0605 -0.3510 ( 16.47%) -0.4058* F 6 s( 22.62%)p 3.41( 77.08%)d 0.01( 0.31%) 0.0000 0.4756 -0.0039 0.0013 0.7603 -0.0031 0.4390 -0.0018 0.0000 0.0000 0.0405 0.0000 0.0000 0.0234 -0.0295 36. (0.04132) RY ( 1) P 1 s( 0.00%)p 1.00( 33.70%)d 1.97( 66.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1711 0.5547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8143 0.0000 0.0000 0.0000 0.0000 37. (0.04132) RY ( 2) P 1 s( 0.00%)p 1.00( 33.70%)d 1.97( 66.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1711 0.5547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8143 0.0000 38. (0.02086) 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 39. (0.02086) 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 40. (0.01205) 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 0.0874 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00330) RY ( 6) P 1 s( 0.00%)p 1.00( 68.50%)d 0.46( 31.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.8276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5613 0.0000 42. (0.00330) RY ( 7) P 1 s( 0.00%)p 1.00( 68.50%)d 0.46( 31.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.8276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5613 0.0000 0.0000 0.0000 0.0000 43. (0.00106) RY ( 8) P 1 s( 99.94%)p 0.00( 0.00%)d 0.00( 0.06%) 0.0000 0.0000 -0.0043 0.9997 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 44. (0.00000) RY ( 9) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 45. (0.00094) RY ( 1) F 2 s( 89.64%)p 0.11( 9.54%)d 0.01( 0.81%) 0.0000 0.0014 0.9468 0.0012 0.0000 0.0000 -0.0098 -0.3088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0467 0.0771 46. (0.00053) RY ( 2) F 2 s( 0.00%)p 1.00( 86.00%)d 0.16( 14.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0139 0.9273 0.0000 0.0000 -0.3742 0.0000 0.0000 47. (0.00012) RY ( 3) F 2 s( 14.50%)p 1.62( 23.54%)d 4.27( 61.96%) 0.0000 0.0110 0.0892 0.3700 0.0000 0.0000 -0.0230 0.4847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0910 0.7819 48. (0.00005) RY ( 4) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00005) RY ( 5) F 2 s( 0.00%)p 1.00( 14.13%)d 6.08( 85.87%) 50. (0.00005) RY ( 6) F 2 s( 0.00%)p 1.00( 18.57%)d 4.38( 81.43%) 51. (0.00004) RY ( 7) F 2 s( 17.59%)p 2.87( 50.55%)d 1.81( 31.86%) 52. (0.00002) RY ( 8) F 2 s( 31.37%)p 0.38( 12.03%)d 1.80( 56.59%) 53. (0.00001) RY ( 9) F 2 s( 0.00%)p 1.00( 81.58%)d 0.23( 18.42%) 54. (0.00000) RY (10) F 2 s( 46.93%)p 0.10( 4.62%)d 1.03( 48.45%) 55. (0.00046) RY ( 1) F 3 s( 62.80%)p 0.55( 34.51%)d 0.04( 2.69%) 0.0000 -0.0033 0.7925 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0013 -0.5875 0.0000 0.0000 0.0000 0.0000 0.1639 56. (0.00039) RY ( 2) F 3 s( 0.00%)p 1.00( 79.85%)d 0.25( 20.15%) 0.0000 0.0000 0.0000 0.0000 -0.0124 0.8935 0.0000 0.0000 0.0000 0.0000 -0.3355 -0.2983 0.0000 0.0000 0.0000 57. (0.00039) RY ( 3) F 3 s( 0.00%)p 1.00( 79.85%)d 0.25( 20.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.8935 0.0000 0.0000 0.0000 0.0000 -0.2983 -0.3355 0.0000 58. (0.00020) RY ( 4) F 3 s( 68.07%)p 0.01( 0.56%)d 0.46( 31.36%) 0.0000 0.0088 0.0658 0.8224 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0698 0.0000 0.0000 0.0000 0.0000 -0.5600 59. (0.00004) RY ( 5) F 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 60. (0.00004) RY ( 6) F 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 61. (0.00002) RY ( 7) F 3 s( 0.00%)p 1.00( 20.20%)d 3.95( 79.80%) 62. (0.00002) RY ( 8) F 3 s( 0.00%)p 1.00( 20.20%)d 3.95( 79.80%) 63. (0.00002) RY ( 9) F 3 s( 35.27%)p 0.01( 0.36%)d 1.83( 64.37%) 64. (0.00000) RY (10) F 3 s( 33.88%)p 1.91( 64.81%)d 0.04( 1.31%) 65. (0.00046) RY ( 1) F 4 s( 62.80%)p 0.55( 34.51%)d 0.04( 2.69%) 0.0000 -0.0033 0.7925 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0013 0.5875 0.0000 0.0000 0.0000 0.0000 0.1639 66. (0.00039) RY ( 2) F 4 s( 0.00%)p 1.00( 79.85%)d 0.25( 20.15%) 0.0000 0.0000 0.0000 0.0000 -0.0124 0.8935 0.0000 0.0000 0.0000 0.0000 -0.3355 0.2983 0.0000 0.0000 0.0000 67. (0.00039) RY ( 3) F 4 s( 0.00%)p 1.00( 79.85%)d 0.25( 20.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.8935 0.0000 0.0000 0.0000 0.0000 0.2983 -0.3355 0.0000 68. (0.00020) RY ( 4) F 4 s( 68.07%)p 0.01( 0.56%)d 0.46( 31.36%) 0.0000 0.0088 0.0658 0.8224 0.0000 0.0000 0.0000 0.0000 0.0277 0.0698 0.0000 0.0000 0.0000 0.0000 -0.5600 69. (0.00004) RY ( 5) F 4 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 70. (0.00004) RY ( 6) F 4 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 71. (0.00002) RY ( 7) F 4 s( 0.00%)p 1.00( 20.20%)d 3.95( 79.80%) 72. (0.00002) RY ( 8) F 4 s( 0.00%)p 1.00( 20.20%)d 3.95( 79.80%) 73. (0.00002) RY ( 9) F 4 s( 35.27%)p 0.01( 0.36%)d 1.83( 64.37%) 74. (0.00000) RY (10) F 4 s( 33.88%)p 1.91( 64.81%)d 0.04( 1.31%) 75. (0.00094) RY ( 1) F 5 s( 89.64%)p 0.11( 9.54%)d 0.01( 0.81%) 0.0000 0.0014 0.9468 0.0012 -0.0085 -0.2674 0.0049 0.1544 0.0000 0.0000 0.0405 0.0000 0.0000 -0.0234 0.0771 76. (0.00053) RY ( 2) F 5 s( 0.00%)p 1.00( 86.00%)d 0.16( 14.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0139 0.9273 0.0000 -0.3240 0.1871 0.0000 0.0000 77. (0.00012) RY ( 3) F 5 s( 14.50%)p 1.62( 23.54%)d 4.27( 61.96%) 0.0000 0.0110 0.0892 0.3700 -0.0199 0.4197 0.0115 -0.2423 0.0000 0.0000 0.0788 0.0000 0.0000 -0.0455 0.7819 78. (0.00005) RY ( 4) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 79. (0.00005) RY ( 5) F 5 s( 0.00%)p 1.00( 14.13%)d 6.08( 85.87%) 80. (0.00005) RY ( 6) F 5 s( 0.00%)p 1.00( 18.57%)d 4.38( 81.43%) 81. (0.00004) RY ( 7) F 5 s( 17.59%)p 2.87( 50.55%)d 1.81( 31.86%) 82. (0.00002) RY ( 8) F 5 s( 31.37%)p 0.38( 12.03%)d 1.80( 56.59%) 83. (0.00001) RY ( 9) F 5 s( 0.00%)p 1.00( 81.58%)d 0.23( 18.42%) 84. (0.00000) RY (10) F 5 s( 46.93%)p 0.10( 4.62%)d 1.03( 48.45%) 85. (0.00094) RY ( 1) F 6 s( 89.64%)p 0.11( 9.54%)d 0.01( 0.81%) 0.0000 0.0014 0.9468 0.0012 0.0085 0.2674 0.0049 0.1544 0.0000 0.0000 -0.0405 0.0000 0.0000 -0.0234 0.0771 86. (0.00053) RY ( 2) F 6 s( 0.00%)p 1.00( 86.00%)d 0.16( 14.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0139 0.9273 0.0000 0.3240 0.1871 0.0000 0.0000 87. (0.00012) RY ( 3) F 6 s( 14.50%)p 1.62( 23.54%)d 4.27( 61.96%) 0.0000 0.0110 0.0892 0.3700 0.0199 -0.4197 0.0115 -0.2423 0.0000 0.0000 -0.0788 0.0000 0.0000 -0.0455 0.7819 88. (0.00005) RY ( 4) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 89. (0.00005) RY ( 5) F 6 s( 0.00%)p 1.00( 14.13%)d 6.08( 85.87%) 90. (0.00005) RY ( 6) F 6 s( 0.00%)p 1.00( 18.57%)d 4.38( 81.43%) 91. (0.00004) RY ( 7) F 6 s( 17.59%)p 2.87( 50.55%)d 1.81( 31.86%) 92. (0.00002) RY ( 8) F 6 s( 31.37%)p 0.38( 12.03%)d 1.80( 56.59%) 93. (0.00001) RY ( 9) F 6 s( 0.00%)p 1.00( 81.58%)d 0.23( 18.42%) 94. (0.00000) RY (10) F 6 s( 46.93%)p 0.10( 4.62%)d 1.03( 48.45%) 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 =============================================================================== 12. LP ( 2) F 2 -- -- 0.3 270.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 180.3 -- -- -- -- 15. LP ( 2) F 3 -- -- 90.3 0.0 -- -- -- -- 16. LP ( 3) F 3 -- -- 90.3 270.0 -- -- -- -- 18. LP ( 2) F 4 -- -- 89.7 180.0 -- -- -- -- 19. LP ( 3) F 4 -- -- 89.7 270.0 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.3 150.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 60.3 -- -- -- -- 24. LP ( 2) F 6 -- -- 179.7 30.0 -- -- -- -- 25. 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 11. LP ( 1) F 2 32. BD*( 1) P 1- F 3 0.52 1.41 0.024 11. LP ( 1) F 2 33. BD*( 1) P 1- F 4 0.52 1.41 0.024 11. LP ( 1) F 2 34. BD*( 1) P 1- F 5 0.99 1.20 0.031 11. LP ( 1) F 2 35. BD*( 1) P 1- F 6 0.99 1.20 0.031 11. LP ( 1) F 2 37. RY ( 2) P 1 0.65 1.63 0.029 11. LP ( 1) F 2 41. RY ( 6) P 1 0.98 1.43 0.033 12. LP ( 2) F 2 32. BD*( 1) P 1- F 3 4.78 0.90 0.059 12. LP ( 2) F 2 33. BD*( 1) P 1- F 4 4.78 0.90 0.059 12. LP ( 2) F 2 38. RY ( 3) P 1 4.17 1.17 0.062 13. LP ( 3) F 2 34. BD*( 1) P 1- F 5 8.94 0.70 0.070 13. LP ( 3) F 2 35. BD*( 1) P 1- F 6 8.94 0.70 0.070 13. LP ( 3) F 2 36. RY ( 1) P 1 5.68 1.13 0.072 13. LP ( 3) F 2 42. RY ( 7) P 1 0.85 0.93 0.025 14. LP ( 1) F 3 31. BD*( 1) P 1- F 2 0.53 1.17 0.022 14. LP ( 1) F 3 33. BD*( 1) P 1- F 4 5.71 1.38 0.079 14. LP ( 1) F 3 34. BD*( 1) P 1- F 5 0.53 1.17 0.022 14. LP ( 1) F 3 35. BD*( 1) P 1- F 6 0.53 1.17 0.022 14. LP ( 1) F 3 40. RY ( 5) P 1 2.10 1.27 0.046 15. LP ( 2) F 3 34. BD*( 1) P 1- F 5 5.73 0.66 0.055 15. LP ( 2) F 3 35. BD*( 1) P 1- F 6 5.73 0.66 0.055 15. LP ( 2) F 3 39. RY ( 4) P 1 4.48 1.14 0.064 16. LP ( 3) F 3 31. BD*( 1) P 1- F 2 7.65 0.66 0.064 16. LP ( 3) F 3 34. BD*( 1) P 1- F 5 1.91 0.66 0.032 16. LP ( 3) F 3 35. BD*( 1) P 1- F 6 1.91 0.66 0.032 16. LP ( 3) F 3 38. RY ( 3) P 1 4.48 1.14 0.064 17. LP ( 1) F 4 31. BD*( 1) P 1- F 2 0.53 1.17 0.022 17. LP ( 1) F 4 32. BD*( 1) P 1- F 3 5.71 1.38 0.079 17. LP ( 1) F 4 34. BD*( 1) P 1- F 5 0.53 1.17 0.022 17. LP ( 1) F 4 35. BD*( 1) P 1- F 6 0.53 1.17 0.022 17. LP ( 1) F 4 40. RY ( 5) P 1 2.10 1.27 0.046 18. LP ( 2) F 4 34. BD*( 1) P 1- F 5 5.73 0.66 0.055 18. LP ( 2) F 4 35. BD*( 1) P 1- F 6 5.73 0.66 0.055 18. LP ( 2) F 4 39. RY ( 4) P 1 4.48 1.14 0.064 19. LP ( 3) F 4 31. BD*( 1) P 1- F 2 7.65 0.66 0.064 19. LP ( 3) F 4 34. BD*( 1) P 1- F 5 1.91 0.66 0.032 19. LP ( 3) F 4 35. BD*( 1) P 1- F 6 1.91 0.66 0.032 19. LP ( 3) F 4 38. RY ( 3) P 1 4.48 1.14 0.064 20. LP ( 1) F 5 31. BD*( 1) P 1- F 2 0.99 1.20 0.031 20. LP ( 1) F 5 32. BD*( 1) P 1- F 3 0.52 1.41 0.024 20. LP ( 1) F 5 33. BD*( 1) P 1- F 4 0.52 1.41 0.024 20. LP ( 1) F 5 35. BD*( 1) P 1- F 6 0.99 1.20 0.031 20. LP ( 1) F 5 42. RY ( 7) P 1 0.73 1.43 0.029 21. LP ( 2) F 5 32. BD*( 1) P 1- F 3 4.78 0.90 0.059 21. LP ( 2) F 5 33. BD*( 1) P 1- F 4 4.78 0.90 0.059 21. LP ( 2) F 5 38. RY ( 3) P 1 1.04 1.17 0.031 21. LP ( 2) F 5 39. RY ( 4) P 1 3.13 1.17 0.054 22. LP ( 3) F 5 31. BD*( 1) P 1- F 2 8.94 0.70 0.070 22. LP ( 3) F 5 35. BD*( 1) P 1- F 6 8.94 0.70 0.070 22. LP ( 3) F 5 36. RY ( 1) P 1 1.42 1.13 0.036 22. LP ( 3) F 5 37. RY ( 2) P 1 4.26 1.13 0.062 22. LP ( 3) F 5 41. RY ( 6) P 1 0.64 0.93 0.022 23. LP ( 1) F 6 31. BD*( 1) P 1- F 2 0.99 1.20 0.031 23. LP ( 1) F 6 32. BD*( 1) P 1- F 3 0.52 1.41 0.024 23. LP ( 1) F 6 33. BD*( 1) P 1- F 4 0.52 1.41 0.024 23. LP ( 1) F 6 34. BD*( 1) P 1- F 5 0.99 1.20 0.031 23. LP ( 1) F 6 42. RY ( 7) P 1 0.73 1.43 0.029 24. LP ( 2) F 6 32. BD*( 1) P 1- F 3 4.78 0.90 0.059 24. LP ( 2) F 6 33. BD*( 1) P 1- F 4 4.78 0.90 0.059 24. LP ( 2) F 6 38. RY ( 3) P 1 1.04 1.17 0.031 24. LP ( 2) F 6 39. RY ( 4) P 1 3.13 1.17 0.054 25. LP ( 3) F 6 31. BD*( 1) P 1- F 2 8.94 0.70 0.070 25. LP ( 3) F 6 34. BD*( 1) P 1- F 5 8.94 0.70 0.070 25. LP ( 3) F 6 36. RY ( 1) P 1 1.42 1.13 0.036 25. LP ( 3) F 6 37. RY ( 2) P 1 4.26 1.13 0.062 25. LP ( 3) F 6 41. RY ( 6) P 1 0.64 0.93 0.022 26. BD ( 1) P 1- F 2 32. BD*( 1) P 1- F 3 24.42 1.29 0.159 26. BD ( 1) P 1- F 2 33. BD*( 1) P 1- F 4 24.42 1.29 0.159 27. BD ( 1) P 1- F 3 31. BD*( 1) P 1- F 2 23.17 1.01 0.136 27. BD ( 1) P 1- F 3 32. BD*( 1) P 1- F 3 2.17 1.22 0.046 27. BD ( 1) P 1- F 3 33. BD*( 1) P 1- F 4 22.94 1.22 0.149 27. BD ( 1) P 1- F 3 34. BD*( 1) P 1- F 5 23.17 1.01 0.136 27. BD ( 1) P 1- F 3 35. BD*( 1) P 1- F 6 23.17 1.01 0.136 28. BD ( 1) P 1- F 4 31. BD*( 1) P 1- F 2 23.17 1.01 0.136 28. BD ( 1) P 1- F 4 32. BD*( 1) P 1- F 3 22.94 1.22 0.149 28. BD ( 1) P 1- F 4 33. BD*( 1) P 1- F 4 2.17 1.22 0.046 28. BD ( 1) P 1- F 4 34. BD*( 1) P 1- F 5 23.17 1.01 0.136 28. BD ( 1) P 1- F 4 35. BD*( 1) P 1- F 6 23.17 1.01 0.136 29. BD ( 1) P 1- F 5 32. BD*( 1) P 1- F 3 24.42 1.29 0.159 29. BD ( 1) P 1- F 5 33. BD*( 1) P 1- F 4 24.42 1.29 0.159 30. BD ( 1) P 1- F 6 32. BD*( 1) P 1- F 3 24.42 1.29 0.159 30. BD ( 1) P 1- F 6 33. BD*( 1) P 1- F 4 24.42 1.29 0.159 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F5P) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -73.58463 2. CR ( 2) P 1 1.99999 -10.63131 3. CR ( 3) P 1 1.99998 -4.98797 4. CR ( 4) P 1 1.99998 -4.98797 5. CR ( 5) P 1 1.99998 -4.98517 6. CR ( 1) F 2 2.00000 -24.76814 7. CR ( 1) F 3 2.00000 -24.72484 8. CR ( 1) F 4 2.00000 -24.72484 9. CR ( 1) F 5 2.00000 -24.76814 10. CR ( 1) F 6 2.00000 -24.76814 11. LP ( 1) F 2 1.99114 -0.97780 34(v),35(v),41(v),37(v) 32(v),33(v) 12. LP ( 2) F 2 1.96731 -0.47429 32(v),33(v),38(v) 13. LP ( 3) F 2 1.91781 -0.47574 34(v),35(v),36(v),42(v) 14. LP ( 1) F 3 1.99065 -0.94564 33(v),40(v),31(v),34(v) 35(v) 15. LP ( 2) F 3 1.95456 -0.43994 34(v),35(v),39(v) 16. LP ( 3) F 3 1.95456 -0.43994 31(v),38(v),34(v),35(v) 17. LP ( 1) F 4 1.99065 -0.94564 32(v),40(v),31(v),34(v) 35(v) 18. LP ( 2) F 4 1.95456 -0.43994 34(v),35(v),39(v) 19. LP ( 3) F 4 1.95456 -0.43994 31(v),38(v),34(v),35(v) 20. LP ( 1) F 5 1.99114 -0.97780 31(v),35(v),42(v),32(v) 33(v) 21. LP ( 2) F 5 1.96731 -0.47429 32(v),33(v),39(v),38(v) 22. LP ( 3) F 5 1.91781 -0.47574 31(v),35(v),37(v),36(v) 41(v) 23. LP ( 1) F 6 1.99114 -0.97780 31(v),34(v),42(v),32(v) 33(v) 24. LP ( 2) F 6 1.96731 -0.47429 32(v),33(v),39(v),38(v) 25. LP ( 3) F 6 1.91781 -0.47574 31(v),34(v),37(v),36(v) 41(v) 26. BD ( 1) P 1- F 2 1.95264 -0.86105 32(g),33(g) 27. BD ( 1) P 1- F 3 1.92314 -0.78533 31(g),34(g),35(g),33(g) 32(g) 28. BD ( 1) P 1- F 4 1.92314 -0.78533 31(g),34(g),35(g),32(g) 33(g) 29. BD ( 1) P 1- F 5 1.95264 -0.86105 32(g),33(g) 30. BD ( 1) P 1- F 6 1.95264 -0.86105 32(g),33(g) ------ non-Lewis ---------------------------------- 31. BD*( 1) P 1- F 2 0.15877 0.22201 32. BD*( 1) P 1- F 3 0.11930 0.43014 33. BD*( 1) P 1- F 4 0.11930 0.43014 34. BD*( 1) P 1- F 5 0.15877 0.22201 35. BD*( 1) P 1- F 6 0.15877 0.22201 36. RY ( 1) P 1 0.04132 0.65442 37. RY ( 2) P 1 0.04132 0.65442 38. RY ( 3) P 1 0.02086 0.69803 39. RY ( 4) P 1 0.02086 0.69803 40. RY ( 5) P 1 0.01205 0.32250 41. RY ( 6) P 1 0.00330 0.45664 42. RY ( 7) P 1 0.00330 0.45664 43. RY ( 8) P 1 0.00106 1.52875 44. RY ( 9) P 1 0.00000 2.49089 45. RY ( 1) F 2 0.00094 2.06858 46. RY ( 2) F 2 0.00053 1.44995 47. RY ( 3) F 2 0.00012 2.01856 48. RY ( 4) F 2 0.00005 1.76998 49. RY ( 5) F 2 0.00005 1.74345 50. RY ( 6) F 2 0.00005 1.87996 51. RY ( 7) F 2 0.00004 1.75767 52. RY ( 8) F 2 0.00002 2.20769 53. RY ( 9) F 2 0.00001 1.31022 54. RY (10) F 2 0.00000 3.47214 55. RY ( 1) F 3 0.00046 2.36838 56. RY ( 2) F 3 0.00039 1.45937 57. RY ( 3) F 3 0.00039 1.45937 58. RY ( 4) F 3 0.00020 2.94056 59. RY ( 5) F 3 0.00004 1.86956 60. RY ( 6) F 3 0.00004 1.86956 61. RY ( 7) F 3 0.00002 1.69016 62. RY ( 8) F 3 0.00002 1.69016 63. RY ( 9) F 3 0.00002 3.13611 64. RY (10) F 3 0.00000 1.37699 65. RY ( 1) F 4 0.00046 2.36838 66. RY ( 2) F 4 0.00039 1.45937 67. RY ( 3) F 4 0.00039 1.45937 68. RY ( 4) F 4 0.00020 2.94056 69. RY ( 5) F 4 0.00004 1.86956 70. RY ( 6) F 4 0.00004 1.86956 71. RY ( 7) F 4 0.00002 1.69016 72. RY ( 8) F 4 0.00002 1.69016 73. RY ( 9) F 4 0.00002 3.13611 74. RY (10) F 4 0.00000 1.37699 75. RY ( 1) F 5 0.00094 2.06858 76. RY ( 2) F 5 0.00053 1.44995 77. RY ( 3) F 5 0.00012 2.01856 78. RY ( 4) F 5 0.00005 1.76998 79. RY ( 5) F 5 0.00005 1.74345 80. RY ( 6) F 5 0.00005 1.87996 81. RY ( 7) F 5 0.00004 1.75767 82. RY ( 8) F 5 0.00002 2.20769 83. RY ( 9) F 5 0.00001 1.31022 84. RY (10) F 5 0.00000 3.47214 85. RY ( 1) F 6 0.00094 2.06858 86. RY ( 2) F 6 0.00053 1.44995 87. RY ( 3) F 6 0.00012 2.01856 88. RY ( 4) F 6 0.00005 1.76998 89. RY ( 5) F 6 0.00005 1.74345 90. RY ( 6) F 6 0.00005 1.87996 91. RY ( 7) F 6 0.00004 1.75767 92. RY ( 8) F 6 0.00002 2.20769 93. RY ( 9) F 6 0.00001 1.31022 94. RY (10) F 6 0.00000 3.47214 ------------------------------- Total Lewis 59.13244 ( 98.5541%) Valence non-Lewis 0.71491 ( 1.1915%) Rydberg non-Lewis 0.15265 ( 0.2544%) ------------------------------- Total unit 1 60.00000 (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 : 1282182 words of 99961322 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*=1.08427, f(w)=0.67042 converged after 36 iterations Reference 2: rho*=1.01224, f(w)=0.80846 converged after 34 iterations Reference 3: rho*=1.01224, f(w)=0.80846 converged after 34 iterations Reference 4: rho*=1.08427, f(w)=0.67036 converged after 43 iterations Reference 5: rho*=1.08427, f(w)=0.67036 converged after 43 iterations Reference 6: rho*=0.86756, f(w)=0.81552 converged after 29 iterations Multi-ref( 6): D(W)=0.01838, F(W)=0.03821 converged after 133 iterations 1 reference structure has low weight (<35.0% of 13.3%); discarded Multi-ref( 5): D(W)=0.01838, F(W)=0.03821 converged after 195 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.18118 1.08427 0.06021 0.67042 0.88383 0.88383 2 0.22823 1.01224 0.05760 0.80846 0.91679 0.91679 3 0.22823 1.01224 0.05760 0.80846 0.91679 0.91679 4 0.18118 1.08427 0.06021 0.67036 0.88366 0.88366 5 0.18118 1.08427 0.06021 0.67036 0.88366 0.88366 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 0 1 1 1 2. F 1 3 0 0 0 0 3. F 0 0 4 0 0 0 4. F 1 0 0 3 0 0 5. F 1 0 0 0 3 0 6. F 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 17.76 2* 17.76 P 1- F 3, ( P 1- F 4), ( F 3), F 4 3*(2) 14.47 P 1- F 3, ( P 1- F 5), ( F 3), F 5 4*(2) 14.47 P 1- F 3, ( P 1- F 6), ( F 3), F 6 5*(2) 14.47 ( P 1- F 2), P 1- F 3, F 2, ( F 3) 6 0.71 P 1- F 2, ( P 1- F 5), ( F 2), F 5 7 0.71 P 1- F 2, ( P 1- F 6), ( F 2), F 6 8 0.71 P 1- F 5, ( P 1- F 6), ( F 5), F 6 9 0.71 ( P 1- F 5), P 1- F 6, F 5, ( F 6) 10 0.71 P 1- F 2, P 1- F 3, ( P 1- F 4), ( P 1- F 5), ( F 2), ( F 3), F 4, F 5 11 0.71 P 1- F 2, P 1- F 3, ( P 1- F 4), ( P 1- F 6), ( F 2), ( F 3), F 4, F 6 12 0.71 P 1- F 3, ( P 1- F 4), P 1- F 5, ( P 1- F 6), ( F 3), F 4, ( F 5), F 6 13 0.71 P 1- F 3, ( P 1- F 4), ( P 1- F 5), P 1- F 6, ( F 3), F 4, F 5, ( F 6) 14 0.71 ( P 1- F 2), P 1- F 5, F 2, ( F 5) 15 0.71 ( P 1- F 2), P 1- F 3, ( P 1- F 4), P 1- F 5, F 2, ( F 3), F 4, ( F 5) 16 0.71 ( P 1- F 2), P 1- F 6, F 2, ( F 6) 17 0.71 ( P 1- F 2), P 1- F 3, ( P 1- F 4), P 1- F 6, F 2, ( F 3), F 4, ( F 6) 18 0.57 P 1- F 3, P 1- F 3, ( P 1- F 5), ( P 1- F 6), ( F 3), ( F 3), F 5, F 6 19 0.57 P 1- F 3, P 1- F 4, ( P 1- F 5), ( P 1- F 6), ( F 3), ( F 4), F 5, F 6 20 0.53 P 1- F 2, ( P 1- F 4), ( F 2), F 4 21 0.53 ( P 1- F 4), P 1- F 5, F 4, ( F 5) 22 0.53 ( P 1- F 4), P 1- F 6, F 4, ( F 6) 23 0.53 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1- F 5), F 2, ( F 3), ( F 3), F 5 24 0.53 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1- F 6), F 2, ( F 3), ( F 3), F 6 25 0.53 ( P 1- F 2), P 1- F 3, P 1- F 4, ( P 1- F 5), F 2, ( F 3), ( F 4), F 5 26 0.53 ( P 1- F 2), P 1- F 3, P 1- F 4, ( P 1- F 6), F 2, ( F 3), ( F 4), F 6 27 0.40 ( P 1- F 2), P 1- F 3, P 1- F 5, ( P 1- F 6), F 2, ( F 3), ( F 5), F 6 28 0.40 ( P 1- F 2), P 1- F 3, ( P 1- F 5), P 1- F 6, F 2, ( F 3), F 5, ( F 6) 29 0.38 P 1- F 2, P 1- F 3, ( P 1- F 5), ( P 1- F 6), ( F 2), ( F 3), F 5, F 6 30 0.38 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1- F 4), F 2, ( F 3), ( F 3), F 4 31 0.38 ( P 1- F 2), P 1- F 4, F 2, ( F 4) 32 0.27 P 1- F 4, ( P 1- F 5), ( F 4), F 5 33 0.27 P 1- F 4, ( P 1- F 6), ( F 4), F 6 34 0.27 P 1- F 3, P 1- F 3, ( P 1- F 4), ( P 1- F 5), ( F 3), ( F 3), F 4, F 5 35 0.27 P 1- F 3, P 1- F 3, ( P 1- F 4), ( P 1- F 6), ( F 3), ( F 3), F 4, F 6 36 0.24 ( P 1- F 4), ( P 1- F 5), P 1, F 5 37 0.24 ( P 1- F 4), ( P 1- F 6), P 1, F 6 38 0.24 ( P 1- F 4), ( P 1- F 5), P 1, ( F 3), F 4, F 5 39 0.24 ( P 1- F 4), ( P 1- F 6), P 1, ( F 3), F 4, F 6 40 0.21 ( P 1- F 2), ( P 1- F 4), P 1, F 2, ( F 3), F 4 41 0.21 ( P 1- F 2), ( P 1- F 4), P 1, F 2 42 0.18 ( P 1- F 2), ( P 1- F 5), P 1, F 2, ( F 3), F 5 43 0.18 ( P 1- F 2), ( P 1- F 6), P 1, F 2, ( F 3), F 6 44 0.18 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1- F 5), P 1, F 2, ( F 3), F 5 45 0.18 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1- F 6), P 1, F 2, ( F 3), F 6 46 0.17 ( P 1- F 5), ( P 1- F 6), P 1, ( F 3), F 5, F 6 47 0.17 P 1- F 3, ( P 1- F 4), ( P 1- F 5), ( P 1- F 6), P 1, ( F 3), F 5, F 6 48 0.17 ( P 1- F 2), ( P 1- F 4), P 1, F 4 49 0.17 ( P 1- F 4), ( P 1- F 5), P 1, F 4 50 0.17 ( P 1- F 4), ( P 1- F 6), P 1, F 4 51 0.15 ( P 1- F 2), ( P 1- F 5), P 1, F 5 52 0.15 ( P 1- F 2), ( P 1- F 6), P 1, F 6 53 0.15 ( P 1- F 5), ( P 1- F 6), P 1, F 6 54 0.15 ( P 1- F 5), ( P 1- F 6), P 1, F 5 55 0.15 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1- F 5), P 1, ( F 3), F 4, F 5 56 0.15 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1- F 6), P 1, ( F 3), F 4, F 6 57 0.15 P 1- F 3, ( P 1- F 4), ( P 1- F 5), ( P 1- F 6), P 1, ( F 3), F 4, F 6 58 0.15 P 1- F 3, ( P 1- F 4), ( P 1- F 5), ( P 1- F 6), P 1, ( F 3), F 4, F 5 59 0.14 ( P 1- F 2), ( P 1- F 5), P 1, F 2 60 0.14 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1- F 5), P 1, F 2, ( F 3), F 4 61 0.14 ( P 1- F 2), ( P 1- F 6), P 1, F 2 62 0.14 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1- F 6), P 1, F 2, ( F 3), F 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0467 0.8034 0.7474 0.7474 0.8042 0.8042 c --- 0.2580 0.2239 0.2239 0.2583 0.2583 i --- 0.5454 0.5235 0.5235 0.5459 0.5459 2. F t 0.8034 3.1890 0.0000 0.0000 0.0000 0.0000 c 0.2580 --- 0.0000 0.0000 0.0000 0.0000 i 0.5454 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.7474 0.0000 3.2405 0.0000 0.0000 0.0000 c 0.2239 0.0000 --- 0.0000 0.0000 0.0000 i 0.5235 0.0000 --- 0.0000 0.0000 0.0000 4. F t 0.7474 0.0000 0.0000 3.2405 0.0000 0.0000 c 0.2239 0.0000 0.0000 --- 0.0000 0.0000 i 0.5235 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.8042 0.0000 0.0000 0.0000 3.1883 0.0000 c 0.2583 0.0000 0.0000 0.0000 --- 0.0000 i 0.5459 0.0000 0.0000 0.0000 --- 0.0000 6. F t 0.8042 0.0000 0.0000 0.0000 0.0000 3.1883 c 0.2583 0.0000 0.0000 0.0000 0.0000 --- i 0.5459 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.9066 1.2224 2.6842 2. F 0.8034 0.2580 0.5454 3. F 0.7474 0.2239 0.5235 4. F 0.7474 0.2239 0.5235 5. F 0.8042 0.2583 0.5459 6. F 0.8042 0.2583 0.5459 $NRTSTR STR ! Wgt = 17.76% 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 = 17.76% 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 = 14.47% 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 = 14.47% 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 = 14.47% 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 $END Maximum scratch memory used by NBO was 1703716 words (13.00 MB) Maximum scratch memory used by G09NBO was 53228 words (0.41 MB) Read Unf file /scratch/webmo-13362/402317/Gau-28479.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PF5 (trig bipyr) NAtoms= 6 NBasis= 94 NBsUse= 94 ICharg= 0 Multip= 1 NE= 60 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= -840.676371392 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\F5P1\ZDANOVSKAIA\29-Aug-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ PF5 (trig bipyr)\\0,1\P\F,1,1.569445\F,1,1.596671,2,90.\F,1,1.596671,2 ,90.,3,180.,0\F,1,1.569445042,2,120.0000202,3,-90.,0\F,1,1.569445042,2 ,120.0000202,3,90.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-840.676 3714\RMSD=3.448e-09\Dipole=0.,0.,0.\Quadrupole=-1.6409112,0.8204556,0. 8204556,0.,0.,0.\PG=D03H [O(P1),C3(F1.F1),3C2(F1)]\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 43.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:57:56 2019.