Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402305/Gau-25631.inp" -scrdir="/scratch/webmo-13362/402305/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25632. 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; ----------------- PCl5 (trig bipyr) ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.07058 B2 2.17784 B3 2.17784 B4 2.07058 B5 2.07058 A1 90. A2 90. A3 119.99999 A4 119.99999 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 17 0 0.000000 0.000000 2.070579 3 17 0 2.177841 0.000000 0.000000 4 17 0 -2.177841 0.000000 0.000000 5 17 0 0.000000 1.793174 -1.035289 6 17 0 0.000000 -1.793174 -1.035289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070579 0.000000 3 Cl 2.177841 3.005044 0.000000 4 Cl 2.177841 3.005044 4.355682 0.000000 5 Cl 2.070579 3.586348 3.005044 3.005044 0.000000 6 Cl 2.070579 3.586348 3.005044 3.005044 3.586348 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] 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 17 0 0.000000 2.070579 0.000000 3 17 0 0.000000 0.000000 2.177841 4 17 0 0.000000 0.000000 -2.177841 5 17 0 1.793174 -1.035289 0.000000 6 17 0 -1.793174 -1.035289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236499 0.9079806 0.9079806 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.8225600210 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= 114 RedAO= T EigKep= 9.51D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E") (E") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (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=27062958. 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) = -2642.35683398 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (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") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.59800-101.59800-101.59800-101.55568-101.55568 Alpha occ. eigenvalues -- -77.33332 -9.51716 -9.51716 -9.51715 -9.47471 Alpha occ. eigenvalues -- -9.47468 -7.28105 -7.28105 -7.28102 -7.27173 Alpha occ. eigenvalues -- -7.27171 -7.27171 -7.26989 -7.26989 -7.26989 Alpha occ. eigenvalues -- -7.23820 -7.23818 -7.22861 -7.22861 -7.22861 Alpha occ. eigenvalues -- -7.22861 -6.78097 -4.94438 -4.94438 -4.94256 Alpha occ. eigenvalues -- -0.95785 -0.88327 -0.88327 -0.84496 -0.82160 Alpha occ. eigenvalues -- -0.65580 -0.51043 -0.51043 -0.49477 -0.40633 Alpha occ. eigenvalues -- -0.40633 -0.39392 -0.39392 -0.36949 -0.36588 Alpha occ. eigenvalues -- -0.34897 -0.33334 -0.33334 -0.31434 -0.31434 Alpha virt. eigenvalues -- -0.16317 -0.06614 -0.06614 -0.02886 0.22351 Alpha virt. eigenvalues -- 0.22351 0.24846 0.29976 0.33038 0.33038 Alpha virt. eigenvalues -- 0.33567 0.36265 0.36265 0.40062 0.41736 Alpha virt. eigenvalues -- 0.41736 0.42105 0.44638 0.45993 0.45993 Alpha virt. eigenvalues -- 0.47938 0.48949 0.49154 0.49154 0.51854 Alpha virt. eigenvalues -- 0.52613 0.52613 0.54991 0.54991 0.63574 Alpha virt. eigenvalues -- 0.63574 0.70822 0.75198 0.79161 0.81538 Alpha virt. eigenvalues -- 0.81538 0.81597 0.82855 0.82855 0.84349 Alpha virt. eigenvalues -- 0.84349 0.85155 0.85155 0.87997 0.90047 Alpha virt. eigenvalues -- 0.90047 0.91838 0.91838 0.92515 0.92515 Alpha virt. eigenvalues -- 1.00357 1.01938 1.01938 1.13178 1.14228 Alpha virt. eigenvalues -- 1.20583 1.20583 1.27630 3.22497 4.17007 Alpha virt. eigenvalues -- 4.19737 4.19737 4.27980 4.28812 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -101.59800-101.59800-101.59800-101.55568-101.55568 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00003 0.00000 0.00000 -0.00002 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 6 3S 0.00000 0.00000 0.00000 -0.00016 0.00000 7 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00009 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 10 4S 0.00000 0.00000 0.00000 0.00014 0.00000 11 4PX 0.00000 -0.00011 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00011 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 14 5XX 0.00004 0.00000 -0.00005 0.00001 0.00000 15 5YY 0.00004 0.00000 0.00005 0.00001 0.00000 16 5ZZ -0.00003 0.00000 0.00000 0.00014 0.00000 17 5XY 0.00000 -0.00006 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 Cl 1S 0.57504 0.00000 0.81323 0.00002 0.00000 21 2S 0.00876 0.00000 0.01238 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00003 0.00000 -0.00004 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.01214 0.00000 -0.01718 0.00005 0.00000 26 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 27 3PY 0.00002 0.00000 0.00006 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0.00000 0.00001 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 6 Cl 1S 2.16097 97 2S -0.16542 2.39469 98 2PX 0.00000 0.00000 2.08621 99 2PY 0.00000 0.00000 0.00000 2.11018 100 2PZ 0.00000 0.00000 0.00000 0.00000 2.13328 101 3S 0.00057 -0.15418 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 -0.08320 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 -0.10370 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12348 105 4S 0.00258 -0.08126 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 -0.01091 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 -0.01378 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01709 109 5XX 0.00006 -0.00507 0.00000 0.00000 0.00000 110 5YY 0.00006 -0.00420 0.00000 0.00000 0.00000 111 5ZZ 0.00006 -0.00341 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 1.25024 102 3PX 0.00000 0.80545 103 3PY 0.00000 0.00000 0.96864 104 3PZ 0.00000 0.00000 0.00000 1.12794 105 4S 0.46146 0.00000 0.00000 0.00000 0.31507 106 4PX 0.00000 0.21330 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.28018 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.35778 0.00000 109 5XX -0.00208 0.00000 0.00000 0.00000 -0.00268 110 5YY -0.00982 0.00000 0.00000 0.00000 -0.00331 111 5ZZ -0.01770 0.00000 0.00000 0.00000 -0.00505 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4PX 0.16356 107 4PY 0.00000 0.21669 108 4PZ 0.00000 0.00000 0.29499 109 5XX 0.00000 0.00000 0.00000 0.00497 110 5YY 0.00000 0.00000 0.00000 0.00001 0.00184 111 5ZZ 0.00000 0.00000 0.00000 -0.00032 0.00021 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 111 5ZZ 0.00187 112 5XY 0.00000 0.00332 113 5XZ 0.00000 0.00000 0.00124 114 5YZ 0.00000 0.00000 0.00000 0.00045 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.99074 3 2PX 1.98881 4 2PY 1.98881 5 2PZ 1.98900 6 3S 1.21293 7 3PX 0.70936 8 3PY 0.70936 9 3PZ 0.75247 10 4S 0.31483 11 4PX 0.21375 12 4PY 0.21375 13 4PZ 0.19608 14 5XX 0.05410 15 5YY 0.05410 16 5ZZ 0.09217 17 5XY 0.06842 18 5XZ 0.03494 19 5YZ 0.03494 20 2 Cl 1S 1.99866 21 2S 1.98846 22 2PX 1.99199 23 2PY 1.98846 24 2PZ 1.99265 25 3S 1.48209 26 3PX 1.28676 27 3PY 0.95565 28 3PZ 1.35983 29 4S 0.53300 30 4PX 0.56666 31 4PY 0.28080 32 4PZ 0.60309 33 5XX -0.02063 34 5YY 0.01685 35 5ZZ -0.02414 36 5XY 0.00337 37 5XZ 0.00012 38 5YZ 0.00367 39 3 Cl 1S 1.99865 40 2S 1.98848 41 2PX 1.99232 42 2PY 1.99232 43 2PZ 1.98861 44 3S 1.46924 45 3PX 1.31395 46 3PY 1.31395 47 3PZ 0.96927 48 4S 0.55742 49 4PX 0.64766 50 4PY 0.64766 51 4PZ 0.32887 52 5XX -0.02281 53 5YY -0.02281 54 5ZZ 0.01250 55 5XY 0.00031 56 5XZ 0.00241 57 5YZ 0.00241 58 4 Cl 1S 1.99865 59 2S 1.98848 60 2PX 1.99232 61 2PY 1.99232 62 2PZ 1.98861 63 3S 1.46924 64 3PX 1.31395 65 3PY 1.31395 66 3PZ 0.96927 67 4S 0.55742 68 4PX 0.64766 69 4PY 0.64766 70 4PZ 0.32887 71 5XX -0.02281 72 5YY -0.02281 73 5ZZ 0.01250 74 5XY 0.00031 75 5XZ 0.00241 76 5YZ 0.00241 77 5 Cl 1S 1.99866 78 2S 1.98846 79 2PX 1.98935 80 2PY 1.99111 81 2PZ 1.99265 82 3S 1.48209 83 3PX 1.03843 84 3PY 1.20398 85 3PZ 1.35983 86 4S 0.53300 87 4PX 0.35226 88 4PY 0.49519 89 4PZ 0.60309 90 5XX 0.00484 91 5YY -0.01390 92 5ZZ -0.02414 93 5XY 0.00865 94 5XZ 0.00278 95 5YZ 0.00101 96 6 Cl 1S 1.99866 97 2S 1.98846 98 2PX 1.98935 99 2PY 1.99111 100 2PZ 1.99265 101 3S 1.48209 102 3PX 1.03843 103 3PY 1.20398 104 3PZ 1.35983 105 4S 0.53300 106 4PX 0.35226 107 4PY 0.49519 108 4PZ 0.60309 109 5XX 0.00484 110 5YY -0.01390 111 5ZZ -0.02414 112 5XY 0.00865 113 5XZ 0.00278 114 5YZ 0.00101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.697917 0.181666 0.187104 0.187104 0.181666 0.181666 2 Cl 0.181666 17.060764 -0.089459 -0.089459 -0.028086 -0.028086 3 Cl 0.187104 -0.089459 17.256450 0.005256 -0.089459 -0.089459 4 Cl 0.187104 -0.089459 0.005256 17.256450 -0.089459 -0.089459 5 Cl 0.181666 -0.028086 -0.089459 -0.089459 17.060764 -0.028086 6 Cl 0.181666 -0.028086 -0.089459 -0.089459 -0.028086 17.060764 Mulliken charges: 1 1 P 0.382878 2 Cl -0.007338 3 Cl -0.180432 4 Cl -0.180432 5 Cl -0.007338 6 Cl -0.007338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.382878 2 Cl -0.007338 3 Cl -0.180432 4 Cl -0.180432 5 Cl -0.007338 6 Cl -0.007338 Electronic spatial extent (au): = 1527.3355 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= -73.7836 YY= -73.7836 ZZ= -81.9474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7213 YY= 2.7213 ZZ= -5.4426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9409 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9409 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.8517 YYYY= -527.8517 ZZZZ= -794.6446 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.9506 XXZZ= -233.8360 YYZZ= -233.8360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.878225600210D+02 E-N=-7.853099843215D+03 KE= 2.634426312112D+03 Symmetry A1 KE= 1.471513650615D+03 Symmetry A2 KE= 9.163089348333D+01 Symmetry B1 KE= 5.356466908578D+02 Symmetry B2 KE= 5.356350771556D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.598001 136.906633 2 (E')--O -101.598001 136.906810 3 (E')--O -101.598001 136.906810 4 (A1')--O -101.555683 136.906748 5 (A2")--O -101.555683 136.906747 6 (A1')--O -77.333325 106.047286 7 (E')--O -9.517160 21.544180 8 (E')--O -9.517160 21.544180 9 (A1')--O -9.517147 21.545330 10 (A2")--O -9.474706 21.544623 11 (A1')--O -9.474684 21.544789 12 (E')--O -7.281050 20.533926 13 (E')--O -7.281050 20.533926 14 (A1')--O -7.281024 20.538385 15 (A2')--O -7.271726 20.549818 16 (E')--O -7.271713 20.551824 17 (E')--O -7.271713 20.551824 18 (E")--O -7.269892 20.551585 19 (E")--O -7.269892 20.551585 20 (A2")--O -7.269889 20.551824 21 (A1')--O -7.238202 20.534644 22 (A2")--O -7.238181 20.537576 23 (E")--O -7.228609 20.551558 24 (E")--O -7.228609 20.551558 25 (E')--O -7.228608 20.551586 26 (E')--O -7.228608 20.551586 27 (A1')--O -6.780973 15.699885 28 (E')--O -4.944379 14.720532 29 (E')--O -4.944379 14.720532 30 (A2")--O -4.942556 14.720896 31 (A1')--O -0.957854 2.429881 32 (E')--O -0.883266 3.054166 33 (E')--O -0.883266 3.054166 34 (A2")--O -0.844958 2.964192 35 (A1')--O -0.821604 3.310561 36 (A1')--O -0.655805 2.944807 37 (E')--O -0.510432 2.261388 38 (E')--O -0.510432 2.261388 39 (A2")--O -0.494774 2.218290 40 (E")--O -0.406326 2.072202 41 (E")--O -0.406326 2.072202 42 (E')--O -0.393920 2.254811 43 (E')--O -0.393920 2.254811 44 (A1')--O -0.369490 2.545601 45 (A2')--O -0.365878 2.471251 46 (A2")--O -0.348971 2.557944 47 (E')--O -0.333337 2.423051 48 (E')--O -0.333337 2.423051 49 (E")--O -0.314340 2.640101 50 (E")--O -0.314340 2.640101 51 (A1')--V -0.163170 3.259511 52 (E')--V -0.066138 2.520076 53 (E')--V -0.066138 2.520076 54 (A2")--V -0.028861 2.868860 55 (E')--V 0.223512 2.023512 56 (E')--V 0.223512 2.023512 57 (A1')--V 0.248458 2.056856 58 (A2")--V 0.299764 2.311755 59 (E')--V 0.330385 2.337309 60 (E')--V 0.330385 2.337309 61 (A1')--V 0.335670 2.159132 62 (E")--V 0.362650 2.831907 63 (E")--V 0.362650 2.831907 64 (A1')--V 0.400615 2.475068 65 (E')--V 0.417358 2.601601 66 (E')--V 0.417358 2.601601 67 (A2")--V 0.421054 2.209990 68 (A2")--V 0.446384 2.757142 69 (E')--V 0.459928 2.618898 70 (E')--V 0.459928 2.618898 71 (A1')--V 0.479381 1.921371 72 (A2')--V 0.489486 2.746228 73 (E")--V 0.491537 2.314030 74 (E")--V 0.491537 2.314030 75 (A1')--V 0.518541 2.743277 76 (E")--V 0.526135 2.345749 77 (E")--V 0.526135 2.345749 78 (E')--V 0.549913 2.603309 79 (E')--V 0.549913 2.603309 80 (E')--V 0.635743 2.583219 81 (E')--V 0.635743 2.583219 82 (A2")--V 0.708216 2.628638 83 (A1')--V 0.751977 3.052112 84 (A2')--V 0.791605 2.656436 85 (E")--V 0.815379 2.627431 86 (E")--V 0.815379 2.627431 87 (A1")--V 0.815968 2.625007 88 (E')--V 0.828546 2.657944 89 (E')--V 0.828546 2.657944 90 (E")--V 0.843486 2.651206 91 (E")--V 0.843486 2.651206 92 (E')--V 0.851548 2.660364 93 (E')--V 0.851548 2.660364 94 (A1')--V 0.879968 2.906361 95 (E")--V 0.900467 2.761509 96 (E")--V 0.900467 2.761509 97 (E')--V 0.918381 2.928498 98 (E')--V 0.918381 2.928498 99 (E")--V 0.925148 2.728296 100 (E")--V 0.925148 2.728296 101 (A2")--V 1.003569 2.961749 102 (E')--V 1.019376 2.779859 103 (E')--V 1.019376 2.779859 104 (A2")--V 1.131785 2.943771 105 (A1')--V 1.142280 2.867546 106 (E')--V 1.205830 3.067465 107 (E')--V 1.205830 3.067465 108 (A1')--V 1.276296 3.066004 109 (A1')--V 3.224974 10.984326 110 (A1')--V 4.170075 14.931864 111 (E')--V 4.197368 14.879462 112 (E')--V 4.197368 14.879462 113 (A2")--V 4.279802 14.844879 114 (A1')--V 4.288123 14.860262 Total kinetic energy from orbitals= 2.634426312112D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402305/Gau-25632.EIn" output file "/scratch/webmo-13362/402305/Gau-25632.EOu" message file "/scratch/webmo-13362/402305/Gau-25632.EMs" fchk file "/scratch/webmo-13362/402305/Gau-25632.EFC" mat. el file "/scratch/webmo-13362/402305/Gau-25632.EUF" Writing Wrt12E file "/scratch/webmo-13362/402305/Gau-25632.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 6555 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: PCl5 (trig bipyr) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -75.96561 2 P 1 s Cor( 2s) 1.99999 -8.14832 3 P 1 s Val( 3s) 1.28581 -0.57078 4 P 1 s Ryd( 4s) 0.00139 0.65795 5 P 1 s Ryd( 5s) 0.00002 2.62671 6 P 1 px Cor( 2p) 1.99999 -4.94433 7 P 1 px Val( 3p) 0.80859 -0.26523 8 P 1 px Ryd( 4p) 0.01896 0.31180 9 P 1 py Cor( 2p) 1.99999 -4.94433 10 P 1 py Val( 3p) 0.80859 -0.26523 11 P 1 py Ryd( 4p) 0.01896 0.31180 12 P 1 pz Cor( 2p) 1.99999 -4.94250 13 P 1 pz Val( 3p) 0.87873 -0.26586 14 P 1 pz Ryd( 4p) 0.01238 0.39397 15 P 1 dxy Ryd( 3d) 0.02445 0.63570 16 P 1 dxz Ryd( 3d) 0.01234 0.53591 17 P 1 dyz Ryd( 3d) 0.01234 0.53591 18 P 1 dx2y2 Ryd( 3d) 0.02445 0.63570 19 P 1 dz2 Ryd( 3d) 0.04627 0.66080 20 Cl 2 s Cor( 1s) 2.00000 -101.52958 21 Cl 2 s Cor( 2s) 1.99999 -9.58513 22 Cl 2 s Val( 3s) 1.89599 -0.79802 23 Cl 2 s Ryd( 4s) 0.00270 0.66236 24 Cl 2 s Ryd( 5s) 0.00001 4.19707 25 Cl 2 px Cor( 2p) 2.00000 -7.27170 26 Cl 2 px Val( 3p) 1.89482 -0.36806 27 Cl 2 px Ryd( 4p) 0.00022 0.48309 28 Cl 2 py Cor( 2p) 1.99999 -7.28105 29 Cl 2 py Val( 3p) 1.38554 -0.36799 30 Cl 2 py Ryd( 4p) 0.00156 0.51977 31 Cl 2 pz Cor( 2p) 2.00000 -7.26986 32 Cl 2 pz Val( 3p) 1.97005 -0.36722 33 Cl 2 pz Ryd( 4p) 0.00106 0.48940 34 Cl 2 dxy Ryd( 3d) 0.00208 0.85013 35 Cl 2 dxz Ryd( 3d) 0.00005 0.81710 36 Cl 2 dyz Ryd( 3d) 0.00176 0.84974 37 Cl 2 dx2y2 Ryd( 3d) 0.00453 0.92265 38 Cl 2 dz2 Ryd( 3d) 0.00199 0.86307 39 Cl 3 s Cor( 1s) 2.00000 -101.48907 40 Cl 3 s Cor( 2s) 1.99999 -9.54093 41 Cl 3 s Val( 3s) 1.91723 -0.76901 42 Cl 3 s Ryd( 4s) 0.00189 0.58848 43 Cl 3 s Ryd( 5s) 0.00001 4.23898 44 Cl 3 px Cor( 2p) 2.00000 -7.22859 45 Cl 3 px Val( 3p) 1.96547 -0.33612 46 Cl 3 px Ryd( 4p) 0.00053 0.49518 47 Cl 3 py Cor( 2p) 2.00000 -7.22859 48 Cl 3 py Val( 3p) 1.96547 -0.33612 49 Cl 3 py Ryd( 4p) 0.00053 0.49518 50 Cl 3 pz Cor( 2p) 1.99999 -7.23819 51 Cl 3 pz Val( 3p) 1.41957 -0.32961 52 Cl 3 pz Ryd( 4p) 0.00120 0.55200 53 Cl 3 dxy Ryd( 3d) 0.00010 0.86318 54 Cl 3 dxz Ryd( 3d) 0.00125 0.86648 55 Cl 3 dyz Ryd( 3d) 0.00125 0.86648 56 Cl 3 dx2y2 Ryd( 3d) 0.00010 0.86318 57 Cl 3 dz2 Ryd( 3d) 0.00533 0.96233 58 Cl 4 s Cor( 1s) 2.00000 -101.48907 59 Cl 4 s Cor( 2s) 1.99999 -9.54093 60 Cl 4 s Val( 3s) 1.91723 -0.76901 61 Cl 4 s Ryd( 4s) 0.00189 0.58848 62 Cl 4 s Ryd( 5s) 0.00001 4.23898 63 Cl 4 px Cor( 2p) 2.00000 -7.22859 64 Cl 4 px Val( 3p) 1.96547 -0.33612 65 Cl 4 px Ryd( 4p) 0.00053 0.49518 66 Cl 4 py Cor( 2p) 2.00000 -7.22859 67 Cl 4 py Val( 3p) 1.96547 -0.33612 68 Cl 4 py Ryd( 4p) 0.00053 0.49518 69 Cl 4 pz Cor( 2p) 1.99999 -7.23819 70 Cl 4 pz Val( 3p) 1.41957 -0.32961 71 Cl 4 pz Ryd( 4p) 0.00120 0.55200 72 Cl 4 dxy Ryd( 3d) 0.00010 0.86318 73 Cl 4 dxz Ryd( 3d) 0.00125 0.86648 74 Cl 4 dyz Ryd( 3d) 0.00125 0.86648 75 Cl 4 dx2y2 Ryd( 3d) 0.00010 0.86318 76 Cl 4 dz2 Ryd( 3d) 0.00533 0.96233 77 Cl 5 s Cor( 1s) 2.00000 -101.52958 78 Cl 5 s Cor( 2s) 1.99999 -9.58513 79 Cl 5 s Val( 3s) 1.89599 -0.79802 80 Cl 5 s Ryd( 4s) 0.00270 0.66236 81 Cl 5 s Ryd( 5s) 0.00001 4.19707 82 Cl 5 px Cor( 2p) 1.99999 -7.27871 83 Cl 5 px Val( 3p) 1.51286 -0.36801 84 Cl 5 px Ryd( 4p) 0.00123 0.51060 85 Cl 5 py Cor( 2p) 2.00000 -7.27403 86 Cl 5 py Val( 3p) 1.76750 -0.36804 87 Cl 5 py Ryd( 4p) 0.00055 0.49226 88 Cl 5 pz Cor( 2p) 2.00000 -7.26986 89 Cl 5 pz Val( 3p) 1.97005 -0.36722 90 Cl 5 pz Ryd( 4p) 0.00106 0.48940 91 Cl 5 dxy Ryd( 3d) 0.00392 0.90452 92 Cl 5 dxz Ryd( 3d) 0.00133 0.84158 93 Cl 5 dyz Ryd( 3d) 0.00047 0.82526 94 Cl 5 dx2y2 Ryd( 3d) 0.00269 0.86826 95 Cl 5 dz2 Ryd( 3d) 0.00199 0.86307 96 Cl 6 s Cor( 1s) 2.00000 -101.52958 97 Cl 6 s Cor( 2s) 1.99999 -9.58513 98 Cl 6 s Val( 3s) 1.89599 -0.79802 99 Cl 6 s Ryd( 4s) 0.00270 0.66236 100 Cl 6 s Ryd( 5s) 0.00001 4.19707 101 Cl 6 px Cor( 2p) 1.99999 -7.27871 102 Cl 6 px Val( 3p) 1.51286 -0.36801 103 Cl 6 px Ryd( 4p) 0.00123 0.51060 104 Cl 6 py Cor( 2p) 2.00000 -7.27403 105 Cl 6 py Val( 3p) 1.76750 -0.36804 106 Cl 6 py Ryd( 4p) 0.00055 0.49226 107 Cl 6 pz Cor( 2p) 2.00000 -7.26986 108 Cl 6 pz Val( 3p) 1.97005 -0.36722 109 Cl 6 pz Ryd( 4p) 0.00106 0.48940 110 Cl 6 dxy Ryd( 3d) 0.00392 0.90452 111 Cl 6 dxz Ryd( 3d) 0.00133 0.84158 112 Cl 6 dyz Ryd( 3d) 0.00047 0.82526 113 Cl 6 dx2y2 Ryd( 3d) 0.00269 0.86826 114 Cl 6 dz2 Ryd( 3d) 0.00199 0.86307 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 1.04675 9.99996 3.78173 0.17156 13.95325 Cl 2 -0.16233 9.99998 7.14640 0.01595 17.16233 Cl 3 -0.27989 9.99998 7.26773 0.01218 17.27989 Cl 4 -0.27989 9.99998 7.26773 0.01218 17.27989 Cl 5 -0.16233 9.99998 7.14640 0.01595 17.16233 Cl 6 -0.16233 9.99998 7.14640 0.01595 17.16233 ==================================================================== * Total * 0.00000 59.99986 39.75639 0.24375 100.00000 Natural Population --------------------------------------------------------- Core 59.99986 ( 99.9998% of 60) Valence 39.75639 ( 99.3910% of 40) Natural Minimal Basis 99.75625 ( 99.7562% of 100) Natural Rydberg Basis 0.24375 ( 0.2438% of 100) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.29)3p( 2.50)3d( 0.12)4p( 0.05) Cl 2 [core]3s( 1.90)3p( 5.25)3d( 0.01) Cl 3 [core]3s( 1.92)3p( 5.35)3d( 0.01) Cl 4 [core]3s( 1.92)3p( 5.35)3d( 0.01) Cl 5 [core]3s( 1.90)3p( 5.25)3d( 0.01) Cl 6 [core]3s( 1.90)3p( 5.25)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 92.88838 7.11162 30 0 0 17 8 8 2 2 1.89 97.82317 2.17683 30 3 0 17 2 5 3 2 1.83 98.78054 1.21946 30 5 0 15 0 5 4 2 1.57 98.78054 1.21946 30 5 0 15 0 5 5 2 1.52 98.78054 1.21946 30 5 0 15 0 5 6 2 1.83 98.78054 1.21946 30 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 59.99986 (100.000% of 60) Valence Lewis 38.78068 ( 96.952% of 40) ================== ============================= Total Lewis 98.78054 ( 98.781% of 100) ----------------------------------------------------- Valence non-Lewis 1.05599 ( 1.056% of 100) Rydberg non-Lewis 0.16347 ( 0.163% of 100) ================== ============================= Total non-Lewis 1.21946 ( 1.219% of 100) ------------------------------------------------------- (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. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 2)Cl 5 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 23. (1.99999) CR ( 3)Cl 5 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 24. (2.00000) CR ( 4)Cl 5 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 25. (2.00000) CR ( 5)Cl 5 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 26. (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 27. (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 28. (1.99999) 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 29. (2.00000) 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 30. (2.00000) 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 31. (1.98230) LP ( 1)Cl 2 s( 87.31%)p 0.15( 12.69%)d 0.00( 0.00%) 0.0000 0.0000 0.9344 -0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.3561 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0022 32. (1.97111) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 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 0.0096 0.0000 0.0000 -0.0212 0.0000 0.0000 33. (1.89655) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0000 0.0000 0.0000 0.0000 34. (1.98443) LP ( 1)Cl 3 s( 89.33%)p 0.12( 10.67%)d 0.00( 0.00%) 0.0000 0.0000 0.9452 -0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3265 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0039 35. (1.96634) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0200 0.0000 0.0000 0.0000 36. (1.96634) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0010 0.0000 37. (1.98443) LP ( 1)Cl 4 s( 89.33%)p 0.12( 10.67%)d 0.00( 0.00%) 0.0000 0.0000 0.9452 -0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3265 0.0074 0.0000 0.0000 0.0000 0.0000 -0.0039 38. (1.96634) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0200 0.0000 0.0000 0.0000 39. (1.96634) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.0010 0.0000 40. (1.98230) LP ( 1)Cl 5 s( 87.31%)p 0.15( 12.69%)d 0.00( 0.00%) 0.0000 0.0000 0.9344 -0.0009 0.0007 0.0000 0.3084 -0.0068 0.0000 -0.1781 0.0039 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0027 0.0022 41. (1.97111) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 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 0.0096 0.0000 -0.0183 0.0106 0.0000 0.0000 42. (1.89655) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4998 0.0018 0.0000 0.8656 0.0032 0.0000 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0259 0.0000 43. (1.98230) LP ( 1)Cl 6 s( 87.31%)p 0.15( 12.69%)d 0.00( 0.00%) 0.0000 0.0000 0.9344 -0.0009 0.0007 0.0000 -0.3084 0.0068 0.0000 -0.1781 0.0039 0.0000 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0027 0.0022 44. (1.97111) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 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 0.0096 0.0000 0.0183 0.0106 0.0000 0.0000 45. (1.89655) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0018 0.0000 0.8656 0.0032 0.0000 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0259 0.0000 46. (1.90799) BD ( 1) P 1-Cl 2 ( 35.48%) 0.5956* P 1 s( 21.10%)p 3.11( 65.63%)d 0.63( 13.27%) 0.0000 0.0000 0.4592 -0.0104 0.0062 0.0000 0.0000 0.0000 0.0000 0.8087 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1016 -0.3498 ( 64.52%) 0.8032*Cl 2 s( 12.66%)p 6.86( 86.82%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0112 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.9314 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 -0.0381 47. (1.83630) BD ( 1) P 1-Cl 3 ( 29.50%) 0.5431* P 1 s( 18.43%)p 2.71( 50.00%)d 1.71( 31.57%) 0.0000 0.0000 0.4287 0.0200 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0066 0.0000 0.0000 0.0000 0.0000 0.5619 ( 70.50%) 0.8397*Cl 3 s( 10.64%)p 8.36( 88.94%)d 0.04( 0.42%) 0.0000 0.0000 0.3261 -0.0074 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9428 0.0237 0.0000 0.0000 0.0000 0.0000 0.0647 48. (1.83630) BD ( 1) P 1-Cl 4 ( 29.50%) 0.5431* P 1 s( 18.43%)p 2.71( 50.00%)d 1.71( 31.57%) 0.0000 0.0000 0.4287 0.0200 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 -0.0066 0.0000 0.0000 0.0000 0.0000 0.5619 ( 70.50%) 0.8397*Cl 4 s( 10.64%)p 8.36( 88.94%)d 0.04( 0.42%) 0.0000 0.0000 0.3261 -0.0074 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9428 -0.0237 0.0000 0.0000 0.0000 0.0000 0.0647 49. (1.90799) BD ( 1) P 1-Cl 5 ( 35.48%) 0.5956* P 1 s( 21.10%)p 3.11( 65.63%)d 0.63( 13.27%) 0.0000 0.0000 0.4592 -0.0104 0.0062 0.0000 0.7003 0.0420 0.0000 -0.4043 -0.0243 0.0000 0.0000 0.0000 -0.0880 0.0000 0.0000 0.0508 -0.3498 ( 64.52%) 0.8032*Cl 5 s( 12.66%)p 6.86( 86.82%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0112 -0.0029 0.0000 -0.8066 0.0226 0.0000 0.4657 -0.0130 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0304 -0.0381 50. (1.90799) BD ( 1) P 1-Cl 6 ( 35.48%) 0.5956* P 1 s( 21.10%)p 3.11( 65.63%)d 0.63( 13.27%) 0.0000 0.0000 0.4592 -0.0104 0.0062 0.0000 -0.7003 -0.0420 0.0000 -0.4043 -0.0243 0.0000 0.0000 0.0000 0.0880 0.0000 0.0000 0.0508 -0.3498 ( 64.52%) 0.8032*Cl 6 s( 12.66%)p 6.86( 86.82%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0112 -0.0029 0.0000 0.8066 -0.0226 0.0000 0.4657 -0.0130 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 0.0304 -0.0381 ---------------- non-Lewis ---------------------------------------------------- 51. (0.20966) BD*( 1) P 1-Cl 2 ( 64.52%) 0.8032* P 1 s( 21.10%)p 3.11( 65.63%)d 0.63( 13.27%) 0.0000 0.0000 0.4592 -0.0104 0.0062 0.0000 0.0000 0.0000 0.0000 0.8087 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1016 -0.3498 ( 35.48%) -0.5956*Cl 2 s( 12.66%)p 6.86( 86.82%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0112 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.9314 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 -0.0381 52. (0.21350) BD*( 1) P 1-Cl 3 ( 70.50%) 0.8397* P 1 s( 18.43%)p 2.71( 50.00%)d 1.71( 31.57%) 0.0000 0.0000 0.4287 0.0200 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0066 0.0000 0.0000 0.0000 0.0000 0.5619 ( 29.50%) -0.5431*Cl 3 s( 10.64%)p 8.36( 88.94%)d 0.04( 0.42%) 0.0000 0.0000 0.3261 -0.0074 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9428 0.0237 0.0000 0.0000 0.0000 0.0000 0.0647 53. (0.21350) BD*( 1) P 1-Cl 4 ( 70.50%) 0.8397* P 1 s( 18.43%)p 2.71( 50.00%)d 1.71( 31.57%) 0.0000 0.0000 0.4287 0.0200 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 -0.0066 0.0000 0.0000 0.0000 0.0000 0.5619 ( 29.50%) -0.5431*Cl 4 s( 10.64%)p 8.36( 88.94%)d 0.04( 0.42%) 0.0000 0.0000 0.3261 -0.0074 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9428 -0.0237 0.0000 0.0000 0.0000 0.0000 0.0647 54. (0.20966) BD*( 1) P 1-Cl 5 ( 64.52%) 0.8032* P 1 s( 21.10%)p 3.11( 65.63%)d 0.63( 13.27%) 0.0000 0.0000 0.4592 -0.0104 0.0062 0.0000 0.7003 0.0420 0.0000 -0.4043 -0.0243 0.0000 0.0000 0.0000 -0.0880 0.0000 0.0000 0.0508 -0.3498 ( 35.48%) -0.5956*Cl 5 s( 12.66%)p 6.86( 86.82%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0112 -0.0029 0.0000 -0.8066 0.0226 0.0000 0.4657 -0.0130 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0304 -0.0381 55. (0.20966) BD*( 1) P 1-Cl 6 ( 64.52%) 0.8032* P 1 s( 21.10%)p 3.11( 65.63%)d 0.63( 13.27%) 0.0000 0.0000 0.4592 -0.0104 0.0062 0.0000 -0.7003 -0.0420 0.0000 -0.4043 -0.0243 0.0000 0.0000 0.0000 0.0880 0.0000 0.0000 0.0508 -0.3498 ( 35.48%) -0.5956*Cl 6 s( 12.66%)p 6.86( 86.82%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0112 -0.0029 0.0000 0.8066 -0.0226 0.0000 0.4657 -0.0130 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 0.0304 -0.0381 56. (0.03998) RY ( 1) P 1 s( 0.00%)p 1.00( 44.55%)d 1.24( 55.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1328 -0.6541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7446 0.0000 0.0000 0.0000 0.0000 57. (0.03998) RY ( 2) P 1 s( 0.00%)p 1.00( 44.55%)d 1.24( 55.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1328 -0.6541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7446 0.0000 58. (0.01260) RY ( 3) 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 -0.0094 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (0.01234) 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 0.0000 1.0000 0.0000 0.0000 60. (0.01234) RY ( 5) 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 61. (0.00684) RY ( 6) P 1 s( 0.00%)p 1.00( 57.00%)d 0.75( 43.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0371 0.7541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.0000 62. (0.00684) RY ( 7) P 1 s( 0.00%)p 1.00( 57.00%)d 0.75( 43.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0371 0.7541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.0000 0.0000 0.0000 0.0000 63. (0.00135) RY ( 8) P 1 s( 99.89%)p 0.00( 0.00%)d 0.00( 0.11%) 0.0000 0.0000 -0.0029 0.9992 0.0209 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 -0.0330 64. (0.00000) RY ( 9) P 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 65. (0.00427) RY ( 1)Cl 2 s( 68.87%)p 0.40( 27.68%)d 0.05( 3.45%) 0.0000 0.0000 0.0088 0.8298 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0355 -0.5249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1687 0.0778 66. (0.00142) RY ( 2)Cl 2 s( 0.00%)p 1.00( 50.05%)d 1.00( 49.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.7074 0.0000 0.0000 0.7068 0.0000 0.0000 67. (0.00054) RY ( 3)Cl 2 s( 0.00%)p 1.00( 31.80%)d 2.14( 68.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.5634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8258 0.0000 0.0000 0.0000 0.0000 68. (0.00033) RY ( 4)Cl 2 s( 0.00%)p 1.00( 50.00%)d 1.00( 50.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.7067 0.0000 0.0000 0.7071 0.0000 0.0000 69. (0.00017) RY ( 5)Cl 2 s( 2.54%)p 0.09( 0.24%)d38.21( 97.22%) 0.0000 0.0000 -0.0140 0.1246 -0.0986 0.0000 0.0000 0.0000 0.0000 0.0459 -0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2047 -0.9645 70. (0.00012) RY ( 6)Cl 2 s( 8.69%)p 0.51( 4.41%)d 9.99( 86.90%) 0.0000 0.0000 -0.0114 0.2935 -0.0258 0.0000 0.0000 0.0000 0.0000 0.0475 0.2045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9031 0.2313 71. (0.00005) RY ( 7)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 72. (0.00003) RY ( 8)Cl 2 s( 0.00%)p 1.00( 68.29%)d 0.46( 31.71%) 73. (0.00001) RY ( 9)Cl 2 s( 28.00%)p 2.24( 62.65%)d 0.33( 9.36%) 74. (0.00000) RY (10)Cl 2 s( 91.92%)p 0.06( 5.52%)d 0.03( 2.56%) 75. (0.00306) RY ( 1)Cl 3 s( 67.32%)p 0.41( 27.39%)d 0.08( 5.29%) 0.0000 0.0000 0.0075 0.8204 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.5223 0.0000 0.0000 0.0000 0.0000 -0.2300 76. (0.00073) RY ( 2)Cl 3 s( 0.00%)p 1.00( 48.44%)d 1.06( 51.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 0.7174 0.0000 0.0000 0.0000 77. (0.00073) RY ( 3)Cl 3 s( 0.00%)p 1.00( 48.44%)d 1.06( 51.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.7174 0.0309 0.0000 78. (0.00026) RY ( 4)Cl 3 s( 0.00%)p 1.00( 36.33%)d 1.75( 63.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5686 -0.5598 0.0000 0.0000 0.0000 79. (0.00026) RY ( 5)Cl 3 s( 0.00%)p 1.00( 36.33%)d 1.75( 63.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5598 -0.5686 0.0000 80. (0.00006) RY ( 6)Cl 3 s( 4.58%)p 5.37( 24.62%)d15.45( 70.80%) 81. (0.00005) RY ( 7)Cl 3 s( 32.37%)p 1.42( 45.90%)d 0.67( 21.73%) 82. (0.00002) RY ( 8)Cl 3 s( 0.00%)p 1.00( 15.27%)d 5.55( 84.73%) 83. (0.00002) RY ( 9)Cl 3 s( 0.00%)p 1.00( 15.27%)d 5.55( 84.73%) 84. (0.00000) RY (10)Cl 3 s( 95.76%)p 0.03( 2.49%)d 0.02( 1.76%) 85. (0.00306) RY ( 1)Cl 4 s( 67.32%)p 0.41( 27.39%)d 0.08( 5.29%) 0.0000 0.0000 0.0075 0.8204 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.5223 0.0000 0.0000 0.0000 0.0000 -0.2300 86. (0.00073) RY ( 2)Cl 4 s( 0.00%)p 1.00( 48.44%)d 1.06( 51.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0309 0.7174 0.0000 0.0000 0.0000 87. (0.00073) RY ( 3)Cl 4 s( 0.00%)p 1.00( 48.44%)d 1.06( 51.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.7174 -0.0309 0.0000 88. (0.00026) RY ( 4)Cl 4 s( 0.00%)p 1.00( 36.33%)d 1.75( 63.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5686 0.5598 0.0000 0.0000 0.0000 89. (0.00026) RY ( 5)Cl 4 s( 0.00%)p 1.00( 36.33%)d 1.75( 63.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6026 0.0000 0.0000 0.0000 0.0000 0.0000 0.5598 -0.5686 0.0000 90. (0.00006) RY ( 6)Cl 4 s( 4.58%)p 5.37( 24.62%)d15.45( 70.80%) 91. (0.00005) RY ( 7)Cl 4 s( 32.37%)p 1.42( 45.90%)d 0.67( 21.73%) 92. (0.00002) RY ( 8)Cl 4 s( 0.00%)p 1.00( 15.27%)d 5.55( 84.73%) 93. (0.00002) RY ( 9)Cl 4 s( 0.00%)p 1.00( 15.27%)d 5.55( 84.73%) 94. (0.00000) RY (10)Cl 4 s( 95.76%)p 0.03( 2.49%)d 0.02( 1.76%) 95. (0.00427) RY ( 1)Cl 5 s( 68.87%)p 0.40( 27.68%)d 0.05( 3.45%) 0.0000 0.0000 0.0088 0.8298 0.0052 0.0000 -0.0307 -0.4546 0.0000 0.0177 0.2624 0.0000 0.0000 0.0000 0.1461 0.0000 0.0000 -0.0843 0.0778 96. (0.00142) RY ( 2)Cl 5 s( 0.00%)p 1.00( 50.05%)d 1.00( 49.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.7074 0.0000 0.6121 -0.3534 0.0000 0.0000 97. (0.00054) RY ( 3)Cl 5 s( 0.00%)p 1.00( 31.80%)d 2.14( 68.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 0.2817 0.0000 0.0196 0.4880 0.0000 0.0000 0.0000 0.4129 0.0000 0.0000 0.7152 0.0000 98. (0.00033) RY ( 4)Cl 5 s( 0.00%)p 1.00( 50.00%)d 1.00( 50.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.7067 0.0000 -0.6124 0.3536 0.0000 0.0000 99. (0.00017) RY ( 5)Cl 5 s( 2.54%)p 0.09( 0.24%)d38.21( 97.22%) 0.0000 0.0000 -0.0140 0.1246 -0.0986 0.0000 0.0397 -0.0140 0.0000 -0.0229 0.0081 0.0000 0.0000 0.0000 -0.1773 0.0000 0.0000 0.1024 -0.9645 100. (0.00012) RY ( 6)Cl 5 s( 8.69%)p 0.51( 4.41%)d 9.99( 86.90%) 0.0000 0.0000 -0.0114 0.2935 -0.0258 0.0000 0.0411 0.1771 0.0000 -0.0238 -0.1022 0.0000 0.0000 0.0000 -0.7821 0.0000 0.0000 0.4515 0.2313 101. (0.00005) RY ( 7)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 102. (0.00003) RY ( 8)Cl 5 s( 0.00%)p 1.00( 68.29%)d 0.46( 31.71%) 103. (0.00001) RY ( 9)Cl 5 s( 28.00%)p 2.24( 62.65%)d 0.33( 9.36%) 104. (0.00000) RY (10)Cl 5 s( 91.92%)p 0.06( 5.52%)d 0.03( 2.56%) 105. (0.00427) RY ( 1)Cl 6 s( 68.87%)p 0.40( 27.68%)d 0.05( 3.45%) 0.0000 0.0000 0.0088 0.8298 0.0052 0.0000 0.0307 0.4546 0.0000 0.0177 0.2624 0.0000 0.0000 0.0000 -0.1461 0.0000 0.0000 -0.0843 0.0778 106. (0.00142) RY ( 2)Cl 6 s( 0.00%)p 1.00( 50.05%)d 1.00( 49.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.7074 0.0000 -0.6121 -0.3534 0.0000 0.0000 107. (0.00054) RY ( 3)Cl 6 s( 0.00%)p 1.00( 31.80%)d 2.14( 68.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.2817 0.0000 0.0196 0.4880 0.0000 0.0000 0.0000 -0.4129 0.0000 0.0000 0.7152 0.0000 108. (0.00033) RY ( 4)Cl 6 s( 0.00%)p 1.00( 50.00%)d 1.00( 50.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.7067 0.0000 0.6124 0.3536 0.0000 0.0000 109. (0.00017) RY ( 5)Cl 6 s( 2.54%)p 0.09( 0.24%)d38.21( 97.22%) 0.0000 0.0000 -0.0140 0.1246 -0.0986 0.0000 -0.0397 0.0140 0.0000 -0.0229 0.0081 0.0000 0.0000 0.0000 0.1773 0.0000 0.0000 0.1024 -0.9645 110. (0.00012) RY ( 6)Cl 6 s( 8.69%)p 0.51( 4.41%)d 9.99( 86.90%) 0.0000 0.0000 -0.0114 0.2935 -0.0258 0.0000 -0.0411 -0.1771 0.0000 -0.0238 -0.1022 0.0000 0.0000 0.0000 0.7821 0.0000 0.0000 0.4515 0.2313 111. (0.00005) RY ( 7)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00003) RY ( 8)Cl 6 s( 0.00%)p 1.00( 68.29%)d 0.46( 31.71%) 113. (0.00001) RY ( 9)Cl 6 s( 28.00%)p 2.24( 62.65%)d 0.33( 9.36%) 114. (0.00000) RY (10)Cl 6 s( 91.92%)p 0.06( 5.52%)d 0.03( 2.56%) 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 =============================================================================== 32. LP ( 2)Cl 2 -- -- 2.8 270.0 -- -- -- -- 33. LP ( 3)Cl 2 -- -- 90.0 355.9 -- -- -- -- 35. LP ( 2)Cl 3 -- -- 92.8 0.2 -- -- -- -- 36. LP ( 3)Cl 3 -- -- 92.8 270.0 -- -- -- -- 38. LP ( 2)Cl 4 -- -- 87.2 179.8 -- -- -- -- 39. LP ( 3)Cl 4 -- -- 87.2 270.0 -- -- -- -- 41. LP ( 2)Cl 5 -- -- 2.8 150.0 -- -- -- -- 42. LP ( 3)Cl 5 -- -- 90.0 235.9 -- -- -- -- 44. LP ( 2)Cl 6 -- -- 177.2 30.0 -- -- -- -- 45. LP ( 3)Cl 6 -- -- 90.0 304.1 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 31. LP ( 1)Cl 2 54. BD*( 1) P 1-Cl 5 1.27 0.76 0.028 31. LP ( 1)Cl 2 55. BD*( 1) P 1-Cl 6 1.27 0.76 0.028 31. LP ( 1)Cl 2 57. RY ( 2) P 1 1.48 1.15 0.037 31. LP ( 1)Cl 2 61. RY ( 6) P 1 2.49 1.29 0.050 32. LP ( 2)Cl 2 52. BD*( 1) P 1-Cl 3 2.70 0.48 0.032 32. LP ( 2)Cl 2 53. BD*( 1) P 1-Cl 4 2.70 0.48 0.032 32. LP ( 2)Cl 2 59. RY ( 4) P 1 2.39 0.90 0.041 33. LP ( 3)Cl 2 54. BD*( 1) P 1-Cl 5 6.88 0.38 0.045 33. LP ( 3)Cl 2 55. BD*( 1) P 1-Cl 6 6.88 0.38 0.045 33. LP ( 3)Cl 2 56. RY ( 1) P 1 4.15 0.76 0.050 34. LP ( 1)Cl 3 53. BD*( 1) P 1-Cl 4 5.35 0.84 0.060 34. LP ( 1)Cl 3 58. RY ( 3) P 1 3.82 1.12 0.059 35. LP ( 2)Cl 3 54. BD*( 1) P 1-Cl 5 2.40 0.35 0.026 35. LP ( 2)Cl 3 55. BD*( 1) P 1-Cl 6 2.40 0.35 0.026 35. LP ( 2)Cl 3 60. RY ( 5) P 1 1.72 0.87 0.035 36. LP ( 3)Cl 3 51. BD*( 1) P 1-Cl 2 3.20 0.35 0.030 36. LP ( 3)Cl 3 54. BD*( 1) P 1-Cl 5 0.80 0.35 0.015 36. LP ( 3)Cl 3 55. BD*( 1) P 1-Cl 6 0.80 0.35 0.015 36. LP ( 3)Cl 3 59. RY ( 4) P 1 1.72 0.87 0.035 37. LP ( 1)Cl 4 52. BD*( 1) P 1-Cl 3 5.35 0.84 0.060 37. LP ( 1)Cl 4 58. RY ( 3) P 1 3.82 1.12 0.059 38. LP ( 2)Cl 4 54. BD*( 1) P 1-Cl 5 2.40 0.35 0.026 38. LP ( 2)Cl 4 55. BD*( 1) P 1-Cl 6 2.40 0.35 0.026 38. LP ( 2)Cl 4 60. RY ( 5) P 1 1.72 0.87 0.035 39. LP ( 3)Cl 4 51. BD*( 1) P 1-Cl 2 3.20 0.35 0.030 39. LP ( 3)Cl 4 54. BD*( 1) P 1-Cl 5 0.80 0.35 0.015 39. LP ( 3)Cl 4 55. BD*( 1) P 1-Cl 6 0.80 0.35 0.015 39. LP ( 3)Cl 4 59. RY ( 4) P 1 1.72 0.87 0.035 40. LP ( 1)Cl 5 51. BD*( 1) P 1-Cl 2 1.27 0.76 0.028 40. LP ( 1)Cl 5 55. BD*( 1) P 1-Cl 6 1.27 0.76 0.028 40. LP ( 1)Cl 5 56. RY ( 1) P 1 1.11 1.15 0.032 40. LP ( 1)Cl 5 61. RY ( 6) P 1 0.62 1.29 0.025 40. LP ( 1)Cl 5 62. RY ( 7) P 1 1.87 1.29 0.044 41. LP ( 2)Cl 5 52. BD*( 1) P 1-Cl 3 2.70 0.48 0.032 41. LP ( 2)Cl 5 53. BD*( 1) P 1-Cl 4 2.70 0.48 0.032 41. LP ( 2)Cl 5 59. RY ( 4) P 1 0.60 0.90 0.021 41. LP ( 2)Cl 5 60. RY ( 5) P 1 1.79 0.90 0.036 42. LP ( 3)Cl 5 51. BD*( 1) P 1-Cl 2 6.88 0.38 0.045 42. LP ( 3)Cl 5 55. BD*( 1) P 1-Cl 6 6.88 0.38 0.045 42. LP ( 3)Cl 5 56. RY ( 1) P 1 1.04 0.76 0.025 42. LP ( 3)Cl 5 57. RY ( 2) P 1 3.11 0.76 0.043 43. LP ( 1)Cl 6 51. BD*( 1) P 1-Cl 2 1.27 0.76 0.028 43. LP ( 1)Cl 6 54. BD*( 1) P 1-Cl 5 1.27 0.76 0.028 43. LP ( 1)Cl 6 56. RY ( 1) P 1 1.11 1.15 0.032 43. LP ( 1)Cl 6 61. RY ( 6) P 1 0.62 1.29 0.025 43. LP ( 1)Cl 6 62. RY ( 7) P 1 1.87 1.29 0.044 44. LP ( 2)Cl 6 52. BD*( 1) P 1-Cl 3 2.70 0.48 0.032 44. LP ( 2)Cl 6 53. BD*( 1) P 1-Cl 4 2.70 0.48 0.032 44. LP ( 2)Cl 6 59. RY ( 4) P 1 0.60 0.90 0.021 44. LP ( 2)Cl 6 60. RY ( 5) P 1 1.79 0.90 0.036 45. LP ( 3)Cl 6 51. BD*( 1) P 1-Cl 2 6.88 0.38 0.045 45. LP ( 3)Cl 6 54. BD*( 1) P 1-Cl 5 6.88 0.38 0.045 45. LP ( 3)Cl 6 56. RY ( 1) P 1 1.04 0.76 0.025 45. LP ( 3)Cl 6 57. RY ( 2) P 1 3.11 0.76 0.043 46. BD ( 1) P 1-Cl 2 52. BD*( 1) P 1-Cl 3 32.81 0.72 0.137 46. BD ( 1) P 1-Cl 2 53. BD*( 1) P 1-Cl 4 32.81 0.72 0.137 46. BD ( 1) P 1-Cl 2 54. BD*( 1) P 1-Cl 5 1.35 0.62 0.026 46. BD ( 1) P 1-Cl 2 55. BD*( 1) P 1-Cl 6 1.35 0.62 0.026 46. BD ( 1) P 1-Cl 2 80. RY ( 6)Cl 3 0.75 1.67 0.032 46. BD ( 1) P 1-Cl 2 81. RY ( 7)Cl 3 0.61 1.12 0.023 46. BD ( 1) P 1-Cl 2 90. RY ( 6)Cl 4 0.75 1.67 0.032 46. BD ( 1) P 1-Cl 2 91. RY ( 7)Cl 4 0.61 1.12 0.023 47. BD ( 1) P 1-Cl 3 51. BD*( 1) P 1-Cl 2 30.63 0.51 0.112 47. BD ( 1) P 1-Cl 3 52. BD*( 1) P 1-Cl 3 4.32 0.61 0.046 47. BD ( 1) P 1-Cl 3 53. BD*( 1) P 1-Cl 4 39.92 0.61 0.139 47. BD ( 1) P 1-Cl 3 54. BD*( 1) P 1-Cl 5 30.63 0.51 0.112 47. BD ( 1) P 1-Cl 3 55. BD*( 1) P 1-Cl 6 30.63 0.51 0.112 47. BD ( 1) P 1-Cl 3 70. RY ( 6)Cl 2 0.50 1.35 0.023 47. BD ( 1) P 1-Cl 3 80. RY ( 6)Cl 3 0.83 1.56 0.032 47. BD ( 1) P 1-Cl 3 90. RY ( 6)Cl 4 1.15 1.56 0.038 47. BD ( 1) P 1-Cl 3 91. RY ( 7)Cl 4 0.78 1.01 0.025 47. BD ( 1) P 1-Cl 3 100. RY ( 6)Cl 5 0.50 1.35 0.023 47. BD ( 1) P 1-Cl 3 110. RY ( 6)Cl 6 0.50 1.35 0.023 48. BD ( 1) P 1-Cl 4 51. BD*( 1) P 1-Cl 2 30.63 0.51 0.112 48. BD ( 1) P 1-Cl 4 52. BD*( 1) P 1-Cl 3 39.92 0.61 0.139 48. BD ( 1) P 1-Cl 4 53. BD*( 1) P 1-Cl 4 4.32 0.61 0.046 48. BD ( 1) P 1-Cl 4 54. BD*( 1) P 1-Cl 5 30.63 0.51 0.112 48. BD ( 1) P 1-Cl 4 55. BD*( 1) P 1-Cl 6 30.63 0.51 0.112 48. BD ( 1) P 1-Cl 4 70. RY ( 6)Cl 2 0.50 1.35 0.023 48. BD ( 1) P 1-Cl 4 80. RY ( 6)Cl 3 1.15 1.56 0.038 48. BD ( 1) P 1-Cl 4 81. RY ( 7)Cl 3 0.78 1.01 0.025 48. BD ( 1) P 1-Cl 4 90. RY ( 6)Cl 4 0.83 1.56 0.032 48. BD ( 1) P 1-Cl 4 100. RY ( 6)Cl 5 0.50 1.35 0.023 48. BD ( 1) P 1-Cl 4 110. RY ( 6)Cl 6 0.50 1.35 0.023 49. BD ( 1) P 1-Cl 5 51. BD*( 1) P 1-Cl 2 1.35 0.62 0.026 49. BD ( 1) P 1-Cl 5 52. BD*( 1) P 1-Cl 3 32.81 0.72 0.137 49. BD ( 1) P 1-Cl 5 53. BD*( 1) P 1-Cl 4 32.81 0.72 0.137 49. BD ( 1) P 1-Cl 5 55. BD*( 1) P 1-Cl 6 1.35 0.62 0.026 49. BD ( 1) P 1-Cl 5 80. RY ( 6)Cl 3 0.75 1.67 0.032 49. BD ( 1) P 1-Cl 5 81. RY ( 7)Cl 3 0.61 1.12 0.023 49. BD ( 1) P 1-Cl 5 90. RY ( 6)Cl 4 0.75 1.67 0.032 49. BD ( 1) P 1-Cl 5 91. RY ( 7)Cl 4 0.61 1.12 0.023 50. BD ( 1) P 1-Cl 6 51. BD*( 1) P 1-Cl 2 1.35 0.62 0.026 50. BD ( 1) P 1-Cl 6 52. BD*( 1) P 1-Cl 3 32.81 0.72 0.137 50. BD ( 1) P 1-Cl 6 53. BD*( 1) P 1-Cl 4 32.81 0.72 0.137 50. BD ( 1) P 1-Cl 6 54. BD*( 1) P 1-Cl 5 1.35 0.62 0.026 50. BD ( 1) P 1-Cl 6 80. RY ( 6)Cl 3 0.75 1.67 0.032 50. BD ( 1) P 1-Cl 6 81. RY ( 7)Cl 3 0.61 1.12 0.023 50. BD ( 1) P 1-Cl 6 90. RY ( 6)Cl 4 0.75 1.67 0.032 50. BD ( 1) P 1-Cl 6 91. RY ( 7)Cl 4 0.61 1.12 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (PCl5) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -75.96561 2. CR ( 2) P 1 1.99999 -8.14832 3. CR ( 3) P 1 1.99999 -4.94433 4. CR ( 4) P 1 1.99999 -4.94433 5. CR ( 5) P 1 1.99999 -4.94250 6. CR ( 1)Cl 2 2.00000 -101.52958 7. CR ( 2)Cl 2 1.99999 -9.58513 8. CR ( 3)Cl 2 2.00000 -7.27170 9. CR ( 4)Cl 2 1.99999 -7.28105 10. CR ( 5)Cl 2 2.00000 -7.26986 11. CR ( 1)Cl 3 2.00000 -101.48907 12. CR ( 2)Cl 3 1.99999 -9.54093 13. CR ( 3)Cl 3 2.00000 -7.22859 14. CR ( 4)Cl 3 2.00000 -7.22859 15. CR ( 5)Cl 3 1.99999 -7.23819 16. CR ( 1)Cl 4 2.00000 -101.48907 17. CR ( 2)Cl 4 1.99999 -9.54093 18. CR ( 3)Cl 4 2.00000 -7.22859 19. CR ( 4)Cl 4 2.00000 -7.22859 20. CR ( 5)Cl 4 1.99999 -7.23819 21. CR ( 1)Cl 5 2.00000 -101.52958 22. CR ( 2)Cl 5 1.99999 -9.58513 23. CR ( 3)Cl 5 1.99999 -7.27871 24. CR ( 4)Cl 5 2.00000 -7.27403 25. CR ( 5)Cl 5 2.00000 -7.26986 26. CR ( 1)Cl 6 2.00000 -101.52958 27. CR ( 2)Cl 6 1.99999 -9.58513 28. CR ( 3)Cl 6 1.99999 -7.27871 29. CR ( 4)Cl 6 2.00000 -7.27403 30. CR ( 5)Cl 6 2.00000 -7.26986 31. LP ( 1)Cl 2 1.98230 -0.75528 61(v),57(v),54(v),55(v) 32. LP ( 2)Cl 2 1.97111 -0.36742 52(v),53(v),59(v) 33. LP ( 3)Cl 2 1.89655 -0.36810 54(v),55(v),56(v) 34. LP ( 1)Cl 3 1.98443 -0.73082 53(v),58(v) 35. LP ( 2)Cl 3 1.96634 -0.33634 54(v),55(v),60(v) 36. LP ( 3)Cl 3 1.96634 -0.33634 51(v),59(v),54(v),55(v) 37. LP ( 1)Cl 4 1.98443 -0.73082 52(v),58(v) 38. LP ( 2)Cl 4 1.96634 -0.33634 54(v),55(v),60(v) 39. LP ( 3)Cl 4 1.96634 -0.33634 51(v),59(v),54(v),55(v) 40. LP ( 1)Cl 5 1.98230 -0.75528 62(v),51(v),55(v),56(v) 61(v) 41. LP ( 2)Cl 5 1.97111 -0.36742 52(v),53(v),60(v),59(v) 42. LP ( 3)Cl 5 1.89655 -0.36810 51(v),55(v),57(v),56(v) 43. LP ( 1)Cl 6 1.98230 -0.75528 62(v),51(v),54(v),56(v) 61(v) 44. LP ( 2)Cl 6 1.97111 -0.36742 52(v),53(v),60(v),59(v) 45. LP ( 3)Cl 6 1.89655 -0.36810 51(v),54(v),57(v),56(v) 46. BD ( 1) P 1-Cl 2 1.90799 -0.61284 52(g),53(g),54(g),55(g) 80(v),90(v),81(v),91(v) 47. BD ( 1) P 1-Cl 3 1.83630 -0.50083 53(g),51(g),54(g),55(g) 52(g),90(v),80(g),91(v) 70(v),100(v),110(v) 48. BD ( 1) P 1-Cl 4 1.83630 -0.50083 52(g),51(g),54(g),55(g) 53(g),80(v),90(g),81(v) 70(v),100(v),110(v) 49. BD ( 1) P 1-Cl 5 1.90799 -0.61284 52(g),53(g),51(g),55(g) 80(v),90(v),81(v),91(v) 50. BD ( 1) P 1-Cl 6 1.90799 -0.61284 52(g),53(g),51(g),54(g) 80(v),90(v),81(v),91(v) ------ non-Lewis ---------------------------------- 51. BD*( 1) P 1-Cl 2 0.20966 0.00896 52. BD*( 1) P 1-Cl 3 0.21350 0.10808 53. BD*( 1) P 1-Cl 4 0.21350 0.10808 54. BD*( 1) P 1-Cl 5 0.20966 0.00896 55. BD*( 1) P 1-Cl 6 0.20966 0.00896 56. RY ( 1) P 1 0.03998 0.39506 57. RY ( 2) P 1 0.03998 0.39506 58. RY ( 3) P 1 0.01260 0.39408 59. RY ( 4) P 1 0.01234 0.53591 60. RY ( 5) P 1 0.01234 0.53591 61. RY ( 6) P 1 0.00684 0.53009 62. RY ( 7) P 1 0.00684 0.53009 63. RY ( 8) P 1 0.00135 0.68719 64. RY ( 9) P 1 0.00000 2.59663 65. RY ( 1)Cl 2 0.00427 0.71203 66. RY ( 2)Cl 2 0.00142 0.58845 67. RY ( 3)Cl 2 0.00054 0.65060 68. RY ( 4)Cl 2 0.00033 0.75090 69. RY ( 5)Cl 2 0.00017 0.94158 70. RY ( 6)Cl 2 0.00012 0.84761 71. RY ( 7)Cl 2 0.00005 0.81710 72. RY ( 8)Cl 2 0.00003 0.68266 73. RY ( 9)Cl 2 0.00001 0.73217 74. RY (10)Cl 2 0.00000 3.92422 75. RY ( 1)Cl 3 0.00306 0.64446 76. RY ( 2)Cl 3 0.00073 0.62513 77. RY ( 3)Cl 3 0.00073 0.62513 78. RY ( 4)Cl 3 0.00026 0.78117 79. RY ( 5)Cl 3 0.00026 0.78117 80. RY ( 6)Cl 3 0.00006 1.05528 81. RY ( 7)Cl 3 0.00005 0.51159 82. RY ( 8)Cl 3 0.00002 0.81875 83. RY ( 9)Cl 3 0.00002 0.81875 84. RY (10)Cl 3 0.00000 4.12565 85. RY ( 1)Cl 4 0.00306 0.64446 86. RY ( 2)Cl 4 0.00073 0.62513 87. RY ( 3)Cl 4 0.00073 0.62513 88. RY ( 4)Cl 4 0.00026 0.78117 89. RY ( 5)Cl 4 0.00026 0.78117 90. RY ( 6)Cl 4 0.00006 1.05528 91. RY ( 7)Cl 4 0.00005 0.51159 92. RY ( 8)Cl 4 0.00002 0.81875 93. RY ( 9)Cl 4 0.00002 0.81875 94. RY (10)Cl 4 0.00000 4.12565 95. RY ( 1)Cl 5 0.00427 0.71203 96. RY ( 2)Cl 5 0.00142 0.58845 97. RY ( 3)Cl 5 0.00054 0.65060 98. RY ( 4)Cl 5 0.00033 0.75090 99. RY ( 5)Cl 5 0.00017 0.94158 100. RY ( 6)Cl 5 0.00012 0.84761 101. RY ( 7)Cl 5 0.00005 0.81710 102. RY ( 8)Cl 5 0.00003 0.68266 103. RY ( 9)Cl 5 0.00001 0.73217 104. RY (10)Cl 5 0.00000 3.92422 105. RY ( 1)Cl 6 0.00427 0.71203 106. RY ( 2)Cl 6 0.00142 0.58845 107. RY ( 3)Cl 6 0.00054 0.65060 108. RY ( 4)Cl 6 0.00033 0.75090 109. RY ( 5)Cl 6 0.00017 0.94158 110. RY ( 6)Cl 6 0.00012 0.84761 111. RY ( 7)Cl 6 0.00005 0.81710 112. RY ( 8)Cl 6 0.00003 0.68266 113. RY ( 9)Cl 6 0.00001 0.73217 114. RY (10)Cl 6 0.00000 3.92422 ------------------------------- Total Lewis 98.78054 ( 98.7805%) Valence non-Lewis 1.05599 ( 1.0560%) Rydberg non-Lewis 0.16347 ( 0.1635%) ------------------------------- Total unit 1 100.00000 (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 : 1437222 words of 99948822 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*=1.60149, f(w)=0.75278 converged after 46 iterations Reference 2: rho*=1.41695, f(w)=0.85973 converged after 30 iterations Reference 3: rho*=1.41695, f(w)=0.85973 converged after 30 iterations Reference 4: rho*=1.60149, f(w)=0.75228 converged after 40 iterations Reference 5: rho*=1.60149, f(w)=0.75228 converged after 40 iterations Reference 6: rho*=1.21946, f(w)=0.87877 converged after 33 iterations Multi-ref( 6): D(W)=0.01672, F(W)=0.06368 converged after 125 iterations 1 reference structure has low weight (<35.0% of 9.3%); discarded Multi-ref( 5): D(W)=0.01672, F(W)=0.06368 converged after 197 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.17490 1.60149 0.09328 0.75278 0.91899 0.91899 2 0.23765 1.41695 0.08422 0.85973 0.93896 0.93896 3 0.23765 1.41695 0.08422 0.85973 0.93896 0.93896 4 0.17490 1.60149 0.09328 0.75228 0.91739 0.91739 5 0.17490 1.60149 0.09328 0.75228 0.91739 0.91739 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. Cl 0 0 4 0 0 0 4. Cl 1 0 0 3 0 0 5. Cl 1 0 0 0 3 0 6. Cl 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 21.39 2* 21.39 P 1-Cl 3, ( P 1-Cl 4), (Cl 3), Cl 4 3*(2) 10.89 ( P 1-Cl 2), P 1-Cl 3, Cl 2, (Cl 3) 4*(2) 10.80 P 1-Cl 3, ( P 1-Cl 5), (Cl 3), Cl 5 5*(2) 10.80 P 1-Cl 3, ( P 1-Cl 6), (Cl 3), Cl 6 6 1.56 P 1-Cl 2, P 1-Cl 3, ( P 1-Cl 5), ( P 1-Cl 6), (Cl 2), (Cl 3), Cl 5, Cl 6 7 1.55 ( P 1-Cl 2), P 1-Cl 3, P 1-Cl 5, ( P 1-Cl 6), Cl 2, (Cl 3), (Cl 5), Cl 6 8 1.55 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 5), P 1-Cl 6, Cl 2, (Cl 3), Cl 5, (Cl 6) 9 0.65 ( P 1-Cl 2), P 1-Cl 5, Cl 2, (Cl 5) 10 0.65 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), P 1-Cl 5, Cl 2, (Cl 3), Cl 4, (Cl 5) 11 0.65 ( P 1-Cl 2), P 1-Cl 6, Cl 2, (Cl 6) 12 0.65 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), P 1-Cl 6, Cl 2, (Cl 3), Cl 4, (Cl 6) 13 0.62 P 1-Cl 2, ( P 1-Cl 5), (Cl 2), Cl 5 14 0.62 P 1-Cl 2, ( P 1-Cl 6), (Cl 2), Cl 6 15 0.62 P 1-Cl 5, ( P 1-Cl 6), (Cl 5), Cl 6 16 0.62 ( P 1-Cl 5), P 1-Cl 6, Cl 5, (Cl 6) 17 0.62 P 1-Cl 2, P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), (Cl 2), (Cl 3), Cl 4, Cl 5 18 0.62 P 1-Cl 2, P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 6), (Cl 2), (Cl 3), Cl 4, Cl 6 19 0.62 P 1-Cl 3, ( P 1-Cl 4), P 1-Cl 5, ( P 1-Cl 6), (Cl 3), Cl 4, (Cl 5), Cl 6 20 0.62 P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), P 1-Cl 6, (Cl 3), Cl 4, Cl 5, (Cl 6) 21 0.53 ( P 1-Cl 5), ( P 1-Cl 6), P 1, (Cl 3), Cl 5, Cl 6 22 0.53 P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), ( P 1-Cl 6), P 1, (Cl 3), Cl 5, Cl 6 23 0.53 ( P 1-Cl 2), ( P 1-Cl 5), P 1, Cl 2, (Cl 3), Cl 5 24 0.53 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 2, (Cl 3), Cl 6 25 0.53 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), P 1, Cl 2, (Cl 3), Cl 5 26 0.53 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 2, (Cl 3), Cl 6 27 0.42 P 1-Cl 2, ( P 1-Cl 4), (Cl 2), Cl 4 28 0.42 ( P 1-Cl 4), P 1-Cl 5, Cl 4, (Cl 5) 29 0.42 ( P 1-Cl 4), P 1-Cl 6, Cl 4, (Cl 6) 30 0.30 ( P 1-Cl 2), P 1-Cl 3, P 1-Cl 3, ( P 1-Cl 5), Cl 2, (Cl 3), (Cl 3), Cl 5 31 0.30 ( P 1-Cl 2), P 1-Cl 3, P 1-Cl 3, ( P 1-Cl 6), Cl 2, (Cl 3), (Cl 3), Cl 6 32 0.30 ( P 1-Cl 2), P 1-Cl 3, P 1-Cl 4, ( P 1-Cl 5), Cl 2, (Cl 3), (Cl 4), Cl 5 33 0.30 ( P 1-Cl 2), P 1-Cl 3, P 1-Cl 4, ( P 1-Cl 6), Cl 2, (Cl 3), (Cl 4), Cl 6 34 0.29 ( P 1-Cl 2), ( P 1-Cl 5), P 1, Cl 5 35 0.29 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 6 36 0.29 ( P 1-Cl 5), ( P 1-Cl 6), P 1, Cl 6 37 0.29 ( P 1-Cl 5), ( P 1-Cl 6), P 1, Cl 5 38 0.29 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), P 1, (Cl 3), Cl 4, Cl 5 39 0.29 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, (Cl 3), Cl 4, Cl 6 40 0.29 P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), ( P 1-Cl 6), P 1, (Cl 3), Cl 4, Cl 6 41 0.29 P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), ( P 1-Cl 6), P 1, (Cl 3), Cl 4, Cl 5 42 0.28 P 1-Cl 3, P 1-Cl 3, ( P 1-Cl 5), ( P 1-Cl 6), (Cl 3), (Cl 3), Cl 5, Cl 6 43 0.28 P 1-Cl 3, P 1-Cl 4, ( P 1-Cl 5), ( P 1-Cl 6), (Cl 3), (Cl 4), Cl 5, Cl 6 44 0.28 ( P 1-Cl 2), ( P 1-Cl 5), P 1, Cl 2 45 0.28 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), P 1, Cl 2, (Cl 3), Cl 4 46 0.28 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 2 47 0.28 ( P 1-Cl 2), P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 2, (Cl 3), Cl 4 48 0.22 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 4 49 0.22 ( P 1-Cl 4), ( P 1-Cl 5), P 1, Cl 4 50 0.22 ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 4 51 0.22 ( P 1-Cl 2), P 1-Cl 3, P 1-Cl 3, ( P 1-Cl 4), Cl 2, (Cl 3), (Cl 3), Cl 4 52 0.22 ( P 1-Cl 2), P 1-Cl 4, Cl 2, (Cl 4) 53 0.20 P 1-Cl 4, ( P 1-Cl 5), (Cl 4), Cl 5 54 0.20 P 1-Cl 4, ( P 1-Cl 6), (Cl 4), Cl 6 55 0.20 P 1-Cl 3, P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 5), (Cl 3), (Cl 3), Cl 4, Cl 5 56 0.20 P 1-Cl 3, P 1-Cl 3, ( P 1-Cl 4), ( P 1-Cl 6), (Cl 3), (Cl 3), Cl 4, Cl 6 57 0.16 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2 58 0.16 ( P 1-Cl 4), ( P 1-Cl 5), P 1, Cl 5 59 0.16 ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 6 60 0.16 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2, (Cl 3), Cl 4 61 0.16 ( P 1-Cl 4), ( P 1-Cl 5), P 1, (Cl 3), Cl 4, Cl 5 62 0.16 ( P 1-Cl 4), ( P 1-Cl 6), P 1, (Cl 3), Cl 4, Cl 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0826 0.8129 0.6950 0.6950 0.8160 0.8160 c --- 0.5411 0.4379 0.4379 0.5429 0.5429 i --- 0.2719 0.2570 0.2570 0.2731 0.2731 2. Cl t 0.8129 3.1732 0.0000 0.0000 0.0000 0.0000 c 0.5411 --- 0.0000 0.0000 0.0000 0.0000 i 0.2719 --- 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.6950 0.0000 3.2843 0.0000 0.0000 0.0000 c 0.4379 0.0000 --- 0.0000 0.0000 0.0000 i 0.2570 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 0.6950 0.0000 0.0000 3.2843 0.0000 0.0000 c 0.4379 0.0000 0.0000 --- 0.0000 0.0000 i 0.2570 0.0000 0.0000 --- 0.0000 0.0000 5. Cl t 0.8160 0.0000 0.0000 0.0000 3.1704 0.0000 c 0.5429 0.0000 0.0000 0.0000 --- 0.0000 i 0.2731 0.0000 0.0000 0.0000 --- 0.0000 6. Cl t 0.8160 0.0000 0.0000 0.0000 0.0000 3.1704 c 0.5429 0.0000 0.0000 0.0000 0.0000 --- i 0.2731 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8348 2.5027 1.3321 2. Cl 0.8129 0.5411 0.2719 3. Cl 0.6950 0.4379 0.2570 4. Cl 0.6950 0.4379 0.2570 5. Cl 0.8160 0.5429 0.2731 6. Cl 0.8160 0.5429 0.2731 $NRTSTR STR ! Wgt = 21.39% LONE 2 3 3 4 4 3 5 3 6 3 END BOND S 1 2 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 21.39% LONE 2 3 3 3 4 4 5 3 6 3 END BOND S 1 2 S 1 3 S 1 5 S 1 6 END END STR ! Wgt = 10.89% 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 = 10.80% 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 = 10.80% 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 1903006 words (14.52 MB) Maximum scratch memory used by G09NBO was 74288 words (0.57 MB) Read Unf file /scratch/webmo-13362/402305/Gau-25632.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl5 (trig bipyr) NAtoms= 6 NBasis= 114 NBsUse= 114 ICharg= 0 Multip= 1 NE= 100 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= -2642.35683398 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl5P1\ZDANOVSKAIA\29-Aug-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \PCl5 (trig bipyr)\\0,1\P\Cl,1,2.070579\Cl,1,2.177841,2,90.\Cl,1,2.177 841,2,90.,3,180.,0\Cl,1,2.070578737,2,119.9999882,3,-90.,0\Cl,1,2.0705 78737,2,119.9999882,3,90.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=- 2642.356834\RMSD=2.712e-09\Dipole=0.,0.,0.\Quadrupole=-4.0464231,2.023 2115,2.0232115,0.,0.,0.\PG=D03H [O(P1),C3(Cl1.Cl1),3C2(Cl1)]\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 59.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:47:54 2019.