Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402324/Gau-7272.inp" -scrdir="/scratch/webmo-13362/402324/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7273. 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=7 Will use up to 7 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; --------------- SCl64F2 (trans) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 Cl 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 1.63468 B2 2.16461 B3 2.16461 B4 1.63468 B5 2.16461 B6 2.16461 A1 90. A2 90. A3 90. A4 90. A5 90. D1 -90. D2 180. D3 90. D4 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.634677 3 17 0 2.164611 0.000000 0.000000 4 17 0 0.000000 2.164611 0.000000 5 9 0 0.000000 0.000000 -1.634677 6 17 0 0.000000 -2.164611 0.000000 7 17 0 -2.164611 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.634677 0.000000 3 Cl 2.164611 2.712510 0.000000 4 Cl 2.164611 2.712510 3.061222 0.000000 5 F 1.634677 3.269354 2.712510 2.712510 0.000000 6 Cl 2.164611 2.712510 3.061222 4.329222 2.712510 7 Cl 2.164611 2.712510 4.329222 3.061222 2.712510 6 7 6 Cl 0.000000 7 Cl 3.061222 0.000000 Stoichiometry Cl4F2S Framework group D4H[O(S),C4(F.F),2C2'(Cl.Cl)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.634677 3 17 0 0.000000 2.164611 0.000000 4 17 0 -2.164611 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.634677 6 17 0 2.164611 0.000000 0.000000 7 17 0 0.000000 -2.164611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1774088 1.1774088 0.7711096 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 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 7 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 35 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 20 symmetry adapted cartesian basis functions of B3U symmetry. There are 35 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 20 symmetry adapted basis functions of B2U symmetry. There are 20 symmetry adapted basis functions of B3U symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 881.5926614157 Hartrees. NAtoms= 7 NActive= 7 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. NBasis= 125 RedAO= T EigKep= 5.68D-03 NBF= 35 10 9 9 3 19 20 20 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 9 9 3 19 20 20 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (B1G) (EU) (EU) (A1G) (A1G) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A2G) (B2U) (EU) (EU) (EG) (EG) (A2U) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (B2G) (A2U) (B1G) (EG) (EG) (B2U) (EU) (EU) (A2G) Virtual (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A2U) (B2G) (A1G) (EU) (EU) (A2U) (EG) (EG) (B2U) (EU) (EU) (A2G) (B1G) (EG) (EG) (A1G) (B1G) (EU) (EU) (B2G) (A1G) (B2U) (B1U) (A1U) (EG) (EG) (EU) (EU) (B1G) (EG) (EG) (A1G) (A2G) (B2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (B1G) (EU) (EU) (B1U) (B2G) (B2U) (B1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. 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) = -2438.47297780 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (EU) (EU) (A1G) (A1G) (A1G) (A2U) (B1G) (EU) (EU) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (B2U) (EG) (EG) (A2U) (A2G) (EU) (EU) (B2G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A2U) (EU) (EU) (B2U) (EG) (EG) (A2G) Virtual (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (A1G) (EU) (EU) (EG) (EG) (A2U) (B2U) (B1G) (EU) (EU) (EG) (EG) (A2G) (B2G) (A1G) (B1G) (EU) (EU) (A1G) (B2U) (B1U) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (B1G) (A1G) (B2G) (A2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (B1U) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.58705-101.58705-101.58705-101.58705 -89.24066 Alpha occ. eigenvalues -- -24.76439 -24.76439 -9.50519 -9.50518 -9.50518 Alpha occ. eigenvalues -- -9.50516 -8.26060 -7.27083 -7.27079 -7.27079 Alpha occ. eigenvalues -- -7.27079 -7.25813 -7.25813 -7.25813 -7.25812 Alpha occ. eigenvalues -- -7.25805 -7.25805 -7.25805 -7.25804 -6.22710 Alpha occ. eigenvalues -- -6.22365 -6.22365 -1.28578 -1.26062 -0.95468 Alpha occ. eigenvalues -- -0.87709 -0.87709 -0.83718 -0.76059 -0.62887 Alpha occ. eigenvalues -- -0.58015 -0.58015 -0.50034 -0.50034 -0.46925 Alpha occ. eigenvalues -- -0.43212 -0.43212 -0.40960 -0.38490 -0.37265 Alpha occ. eigenvalues -- -0.35290 -0.35290 -0.34952 -0.34874 -0.34874 Alpha occ. eigenvalues -- -0.32008 Alpha virt. eigenvalues -- -0.21692 -0.11121 -0.11121 0.02196 0.28192 Alpha virt. eigenvalues -- 0.31679 0.31679 0.32463 0.34543 0.34926 Alpha virt. eigenvalues -- 0.35535 0.38348 0.38348 0.40714 0.40714 Alpha virt. eigenvalues -- 0.41157 0.49036 0.49162 0.49782 0.49782 Alpha virt. eigenvalues -- 0.52425 0.52425 0.52907 0.55292 0.57614 Alpha virt. eigenvalues -- 0.60907 0.62991 0.62991 0.74089 0.80728 Alpha virt. eigenvalues -- 0.83071 0.83215 0.83539 0.83539 0.83566 Alpha virt. eigenvalues -- 0.83566 0.84368 0.84368 0.86136 0.87072 Alpha virt. eigenvalues -- 0.87799 0.88520 0.92513 0.92513 0.95261 Alpha virt. eigenvalues -- 1.10055 1.13847 1.13847 1.19724 1.23267 Alpha virt. eigenvalues -- 1.23600 1.26719 1.26719 1.43652 1.43652 Alpha virt. eigenvalues -- 1.76913 1.78821 1.80628 1.85350 1.85350 Alpha virt. eigenvalues -- 1.87669 1.87690 1.97616 1.97616 2.05675 Alpha virt. eigenvalues -- 2.42087 2.80487 3.85479 4.04388 4.22154 Alpha virt. eigenvalues -- 4.22154 4.25488 4.27397 5.12074 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (EU)--O (EU)--O (A1G)--O (A1G)--O Eigenvalues -- -101.58705-101.58705-101.58705-101.58705 -89.24066 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.99612 2 2S 0.00000 0.00000 0.00000 -0.00005 0.01478 3 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18 5XZ 0.05047 19 5YZ 0.05047 20 2 F 1S 1.99316 21 2S 0.95194 22 2PX 1.18943 23 2PY 1.18943 24 2PZ 0.89826 25 3S 0.98835 26 3PX 0.74366 27 3PY 0.74366 28 3PZ 0.54733 29 4XX 0.00426 30 4YY 0.00426 31 4ZZ 0.03829 32 4XY 0.00015 33 4XZ 0.00357 34 4YZ 0.00357 35 3 Cl 1S 1.99866 36 2S 1.98836 37 2PX 1.99259 38 2PY 1.98759 39 2PZ 1.99263 40 3S 1.49358 41 3PX 1.34983 42 3PY 0.87093 43 3PZ 1.34558 44 4S 0.51991 45 4PX 0.62968 46 4PY 0.25031 47 4PZ 0.62834 48 5XX -0.02279 49 5YY 0.01668 50 5ZZ -0.02363 51 5XY 0.00234 52 5XZ 0.00008 53 5YZ 0.00219 54 4 Cl 1S 1.99866 55 2S 1.98836 56 2PX 1.98759 57 2PY 1.99259 58 2PZ 1.99263 59 3S 1.49358 60 3PX 0.87093 61 3PY 1.34983 62 3PZ 1.34558 63 4S 0.51991 64 4PX 0.25031 65 4PY 0.62968 66 4PZ 0.62834 67 5XX 0.01668 68 5YY -0.02279 69 5ZZ -0.02363 70 5XY 0.00234 71 5XZ 0.00219 72 5YZ 0.00008 73 5 F 1S 1.99316 74 2S 0.95194 75 2PX 1.18943 76 2PY 1.18943 77 2PZ 0.89826 78 3S 0.98835 79 3PX 0.74366 80 3PY 0.74366 81 3PZ 0.54733 82 4XX 0.00426 83 4YY 0.00426 84 4ZZ 0.03829 85 4XY 0.00015 86 4XZ 0.00357 87 4YZ 0.00357 88 6 Cl 1S 1.99866 89 2S 1.98836 90 2PX 1.98759 91 2PY 1.99259 92 2PZ 1.99263 93 3S 1.49358 94 3PX 0.87093 95 3PY 1.34983 96 3PZ 1.34558 97 4S 0.51991 98 4PX 0.25031 99 4PY 0.62968 100 4PZ 0.62834 101 5XX 0.01668 102 5YY -0.02279 103 5ZZ -0.02363 104 5XY 0.00234 105 5XZ 0.00219 106 5YZ 0.00008 107 7 Cl 1S 1.99866 108 2S 1.98836 109 2PX 1.99259 110 2PY 1.98759 111 2PZ 1.99263 112 3S 1.49358 113 3PX 1.34983 114 3PY 0.87093 115 3PZ 1.34558 116 4S 0.51991 117 4PX 0.62968 118 4PY 0.25031 119 4PZ 0.62834 120 5XX -0.02279 121 5YY 0.01668 122 5ZZ -0.02363 123 5XY 0.00234 124 5XZ 0.00008 125 5YZ 0.00219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.552134 0.048241 0.165321 0.165321 0.048241 0.165321 2 F 0.048241 9.337305 -0.021862 -0.021862 0.001234 -0.021862 3 Cl 0.165321 -0.021862 17.058518 -0.082011 -0.021862 -0.082011 4 Cl 0.165321 -0.021862 -0.082011 17.058518 -0.021862 0.006765 5 F 0.048241 0.001234 -0.021862 -0.021862 9.337305 -0.021862 6 Cl 0.165321 -0.021862 -0.082011 0.006765 -0.021862 17.058518 7 Cl 0.165321 -0.021862 0.006765 -0.082011 -0.021862 -0.082011 7 1 S 0.165321 2 F -0.021862 3 Cl 0.006765 4 Cl -0.082011 5 F -0.021862 6 Cl -0.082011 7 Cl 17.058518 Mulliken charges: 1 1 S 0.690100 2 F -0.299333 3 Cl -0.022858 4 Cl -0.022858 5 F -0.299333 6 Cl -0.022858 7 Cl -0.022858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.690100 2 F -0.299333 3 Cl -0.022858 4 Cl -0.022858 5 F -0.299333 6 Cl -0.022858 7 Cl -0.022858 Electronic spatial extent (au): = 1472.3250 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= -72.0092 YY= -72.0092 ZZ= -74.8980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9629 YY= 0.9629 ZZ= -1.9259 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.5430 YYYY= -711.5430 ZZZZ= -224.3604 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -264.8892 XXZZ= -169.3738 YYZZ= -169.3738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.815926614157D+02 E-N=-7.556218855144D+03 KE= 2.430459896390D+03 Symmetry AG KE= 1.106912246516D+03 Symmetry B1G KE= 9.168827115303D+01 Symmetry B2G KE= 5.214468247202D+01 Symmetry B3G KE= 5.214468247202D+01 Symmetry AU KE= 2.896611247809D-34 Symmetry B1U KE= 2.146324311455D+02 Symmetry B2U KE= 4.564687913155D+02 Symmetry B3U KE= 4.564687913155D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.587047 136.906711 2 (EU)--O -101.587046 136.906855 3 (EU)--O -101.587046 136.906855 4 (A1G)--O -101.587046 136.906983 5 (A1G)--O -89.240664 120.982360 6 (A1G)--O -24.764387 37.083746 7 (A2U)--O -24.764386 37.076138 8 (B1G)--O -9.505193 21.545636 9 (EU)--O -9.505183 21.545914 10 (EU)--O -9.505183 21.545914 11 (A1G)--O -9.505161 21.545881 12 (A1G)--O -8.260600 18.531808 13 (A1G)--O -7.270830 20.529432 14 (EU)--O -7.270789 20.534804 15 (EU)--O -7.270789 20.534804 16 (B1G)--O -7.270786 20.534383 17 (B2U)--O -7.258135 20.552198 18 (EG)--O -7.258126 20.553817 19 (EG)--O -7.258126 20.553817 20 (A2U)--O -7.258120 20.554924 21 (A2G)--O -7.258052 20.549808 22 (EU)--O -7.258047 20.551977 23 (EU)--O -7.258047 20.551977 24 (B2G)--O -7.258037 20.554413 25 (A2U)--O -6.227102 17.516362 26 (EU)--O -6.223654 17.527972 27 (EU)--O -6.223654 17.527972 28 (A1G)--O -1.285779 3.466064 29 (A2U)--O -1.260617 3.726907 30 (A1G)--O -0.954680 3.025366 31 (EU)--O -0.877092 2.918647 32 (EU)--O -0.877092 2.918647 33 (B1G)--O -0.837182 3.321489 34 (A1G)--O -0.760585 3.518823 35 (A2U)--O -0.628870 3.090222 36 (EU)--O -0.580154 2.559958 37 (EU)--O -0.580154 2.559958 38 (EG)--O -0.500339 2.871788 39 (EG)--O -0.500339 2.871788 40 (A1G)--O -0.469253 3.025214 41 (EU)--O -0.432124 3.228449 42 (EU)--O -0.432124 3.228449 43 (B2G)--O -0.409599 2.024448 44 (B1G)--O -0.384904 2.532228 45 (A2U)--O -0.372650 2.329823 46 (EU)--O -0.352904 2.459821 47 (EU)--O -0.352904 2.459821 48 (B2U)--O -0.349520 2.469641 49 (EG)--O -0.348740 2.646736 50 (EG)--O -0.348740 2.646736 51 (A2G)--O -0.320082 2.715466 52 (A1G)--V -0.216923 3.595371 53 (EU)--V -0.111207 3.304558 54 (EU)--V -0.111207 3.304558 55 (A2U)--V 0.021959 3.961286 56 (A1G)--V 0.281922 2.234415 57 (EU)--V 0.316788 2.486617 58 (EU)--V 0.316788 2.486617 59 (A2U)--V 0.324628 2.637040 60 (B1G)--V 0.345425 2.202619 61 (B2G)--V 0.349265 2.920593 62 (A1G)--V 0.355353 2.058433 63 (EU)--V 0.383479 2.444854 64 (EU)--V 0.383479 2.444854 65 (EG)--V 0.407137 3.029502 66 (EG)--V 0.407137 3.029502 67 (A2U)--V 0.411572 2.485135 68 (B2U)--V 0.490364 2.725298 69 (B1G)--V 0.491618 2.501596 70 (EU)--V 0.497820 2.619771 71 (EU)--V 0.497820 2.619771 72 (EG)--V 0.524245 2.346389 73 (EG)--V 0.524245 2.346389 74 (A2G)--V 0.529073 2.576067 75 (B2G)--V 0.552919 2.286733 76 (A1G)--V 0.576139 3.061126 77 (B1G)--V 0.609067 2.951771 78 (EU)--V 0.629914 2.705108 79 (EU)--V 0.629914 2.705108 80 (A1G)--V 0.740892 2.842590 81 (B2U)--V 0.807283 2.646396 82 (B1U)--V 0.830706 2.624137 83 (A1U)--V 0.832153 2.625771 84 (EU)--V 0.835390 2.737756 85 (EU)--V 0.835390 2.737756 86 (EG)--V 0.835660 2.634416 87 (EG)--V 0.835660 2.634416 88 (EG)--V 0.843676 2.664216 89 (EG)--V 0.843676 2.664216 90 (B1G)--V 0.861362 2.757234 91 (A1G)--V 0.870725 2.836094 92 (B2G)--V 0.877989 2.729237 93 (A2G)--V 0.885205 2.813180 94 (EU)--V 0.925130 3.124095 95 (EU)--V 0.925130 3.124095 96 (A2U)--V 0.952609 2.917759 97 (A1G)--V 1.100548 3.804430 98 (EU)--V 1.138465 3.202129 99 (EU)--V 1.138465 3.202129 100 (B1G)--V 1.197242 3.057459 101 (A1G)--V 1.232675 3.472851 102 (A2U)--V 1.235998 3.929612 103 (EG)--V 1.267188 4.415671 104 (EG)--V 1.267188 4.415671 105 (EU)--V 1.436519 4.198403 106 (EU)--V 1.436519 4.198403 107 (B1U)--V 1.769132 2.800110 108 (B2G)--V 1.788214 2.831298 109 (B2U)--V 1.806284 2.857164 110 (EU)--V 1.853502 3.297289 111 (EU)--V 1.853502 3.297289 112 (A1G)--V 1.876693 3.881347 113 (B1G)--V 1.876898 3.097095 114 (EG)--V 1.976156 3.314560 115 (EG)--V 1.976156 3.314560 116 (A2U)--V 2.056752 3.785086 117 (A2U)--V 2.420872 5.979249 118 (A1G)--V 2.804866 6.488140 119 (A1G)--V 3.854790 11.787538 120 (A1G)--V 4.043878 13.385314 121 (EU)--V 4.221544 14.893294 122 (EU)--V 4.221544 14.893294 123 (B1G)--V 4.254882 14.841870 124 (A1G)--V 4.273972 13.567758 125 (A2U)--V 5.120735 14.389899 Total kinetic energy from orbitals= 2.430459896390D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402324/Gau-7273.EIn" output file "/scratch/webmo-13362/402324/Gau-7273.EOu" message file "/scratch/webmo-13362/402324/Gau-7273.EMs" fchk file "/scratch/webmo-13362/402324/Gau-7273.EFC" mat. el file "/scratch/webmo-13362/402324/Gau-7273.EUF" Writing Wrt12E file "/scratch/webmo-13362/402324/Gau-7273.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 7875 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: SCl64F2 (trans) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.72230 2 S 1 s Cor( 2s) 1.99998 -8.77862 3 S 1 s Val( 3s) 1.46685 -0.74946 4 S 1 s Ryd( 4s) 0.00318 0.80116 5 S 1 s Ryd( 5s) 0.00009 3.64625 6 S 1 px Cor( 2p) 1.99998 -6.22356 7 S 1 px Val( 3p) 1.12949 -0.41181 8 S 1 px Ryd( 4p) 0.00941 0.51039 9 S 1 py Cor( 2p) 1.99998 -6.22356 10 S 1 py Val( 3p) 1.12949 -0.41181 11 S 1 py Ryd( 4p) 0.00941 0.51039 12 S 1 pz Cor( 2p) 1.99998 -6.22700 13 S 1 pz Val( 3p) 0.67198 -0.26242 14 S 1 pz Ryd( 4p) 0.02109 0.41397 15 S 1 dxy Ryd( 3d) 0.01061 0.55775 16 S 1 dxz Ryd( 3d) 0.01761 0.62676 17 S 1 dyz Ryd( 3d) 0.01761 0.62676 18 S 1 dx2y2 Ryd( 3d) 0.04904 0.64755 19 S 1 dz2 Ryd( 3d) 0.04241 0.95745 20 F 2 s Cor( 1s) 2.00000 -24.76436 21 F 2 s Val( 2s) 1.91489 -1.13760 22 F 2 s Ryd( 3s) 0.00402 1.80640 23 F 2 s Ryd( 4s) 0.00011 3.93060 24 F 2 px Val( 2p) 1.96053 -0.46612 25 F 2 px Ryd( 3p) 0.00047 1.28976 26 F 2 py Val( 2p) 1.96053 -0.46612 27 F 2 py Ryd( 3p) 0.00047 1.28976 28 F 2 pz Val( 2p) 1.61549 -0.48757 29 F 2 pz Ryd( 3p) 0.00061 1.87880 30 F 2 dxy Ryd( 3d) 0.00002 1.77569 31 F 2 dxz Ryd( 3d) 0.00229 1.84008 32 F 2 dyz Ryd( 3d) 0.00229 1.84008 33 F 2 dx2y2 Ryd( 3d) 0.00007 1.81428 34 F 2 dz2 Ryd( 3d) 0.00331 2.23236 35 Cl 3 s Cor( 1s) 2.00000 -101.48827 36 Cl 3 s Cor( 2s) 1.99999 -9.60367 37 Cl 3 s Val( 3s) 1.93908 -0.80288 38 Cl 3 s Ryd( 4s) 0.00275 0.57297 39 Cl 3 s Ryd( 5s) 0.00002 4.20927 40 Cl 3 px Cor( 2p) 2.00000 -7.25801 41 Cl 3 px Val( 3p) 1.98269 -0.35821 42 Cl 3 px Ryd( 4p) 0.00098 0.48944 43 Cl 3 py Cor( 2p) 1.99999 -7.27078 44 Cl 3 py Val( 3p) 1.21564 -0.34237 45 Cl 3 py Ryd( 4p) 0.00218 0.51606 46 Cl 3 pz Cor( 2p) 2.00000 -7.25810 47 Cl 3 pz Val( 3p) 1.97060 -0.35648 48 Cl 3 pz Ryd( 4p) 0.00077 0.47943 49 Cl 3 dxy Ryd( 3d) 0.00114 0.87674 50 Cl 3 dxz Ryd( 3d) 0.00004 0.83225 51 Cl 3 dyz Ryd( 3d) 0.00126 0.90731 52 Cl 3 dx2y2 Ryd( 3d) 0.00429 0.97017 53 Cl 3 dz2 Ryd( 3d) 0.00149 0.88038 54 Cl 4 s Cor( 1s) 2.00000 -101.48827 55 Cl 4 s Cor( 2s) 1.99999 -9.60367 56 Cl 4 s Val( 3s) 1.93908 -0.80288 57 Cl 4 s Ryd( 4s) 0.00275 0.57297 58 Cl 4 s Ryd( 5s) 0.00002 4.20927 59 Cl 4 px Cor( 2p) 1.99999 -7.27078 60 Cl 4 px Val( 3p) 1.21564 -0.34237 61 Cl 4 px Ryd( 4p) 0.00218 0.51606 62 Cl 4 py Cor( 2p) 2.00000 -7.25801 63 Cl 4 py Val( 3p) 1.98269 -0.35821 64 Cl 4 py Ryd( 4p) 0.00098 0.48944 65 Cl 4 pz Cor( 2p) 2.00000 -7.25810 66 Cl 4 pz Val( 3p) 1.97060 -0.35648 67 Cl 4 pz Ryd( 4p) 0.00077 0.47943 68 Cl 4 dxy Ryd( 3d) 0.00114 0.87674 69 Cl 4 dxz Ryd( 3d) 0.00126 0.90731 70 Cl 4 dyz Ryd( 3d) 0.00004 0.83225 71 Cl 4 dx2y2 Ryd( 3d) 0.00429 0.97017 72 Cl 4 dz2 Ryd( 3d) 0.00149 0.88038 73 F 5 s Cor( 1s) 2.00000 -24.76436 74 F 5 s Val( 2s) 1.91489 -1.13760 75 F 5 s Ryd( 3s) 0.00402 1.80640 76 F 5 s Ryd( 4s) 0.00011 3.93060 77 F 5 px Val( 2p) 1.96053 -0.46612 78 F 5 px Ryd( 3p) 0.00047 1.28976 79 F 5 py Val( 2p) 1.96053 -0.46612 80 F 5 py Ryd( 3p) 0.00047 1.28976 81 F 5 pz Val( 2p) 1.61549 -0.48757 82 F 5 pz Ryd( 3p) 0.00061 1.87880 83 F 5 dxy Ryd( 3d) 0.00002 1.77569 84 F 5 dxz Ryd( 3d) 0.00229 1.84008 85 F 5 dyz Ryd( 3d) 0.00229 1.84008 86 F 5 dx2y2 Ryd( 3d) 0.00007 1.81428 87 F 5 dz2 Ryd( 3d) 0.00331 2.23236 88 Cl 6 s Cor( 1s) 2.00000 -101.48827 89 Cl 6 s Cor( 2s) 1.99999 -9.60367 90 Cl 6 s Val( 3s) 1.93908 -0.80288 91 Cl 6 s Ryd( 4s) 0.00275 0.57297 92 Cl 6 s Ryd( 5s) 0.00002 4.20927 93 Cl 6 px Cor( 2p) 1.99999 -7.27078 94 Cl 6 px Val( 3p) 1.21564 -0.34237 95 Cl 6 px Ryd( 4p) 0.00218 0.51606 96 Cl 6 py Cor( 2p) 2.00000 -7.25801 97 Cl 6 py Val( 3p) 1.98269 -0.35821 98 Cl 6 py Ryd( 4p) 0.00098 0.48944 99 Cl 6 pz Cor( 2p) 2.00000 -7.25810 100 Cl 6 pz Val( 3p) 1.97060 -0.35648 101 Cl 6 pz Ryd( 4p) 0.00077 0.47943 102 Cl 6 dxy Ryd( 3d) 0.00114 0.87674 103 Cl 6 dxz Ryd( 3d) 0.00126 0.90731 104 Cl 6 dyz Ryd( 3d) 0.00004 0.83225 105 Cl 6 dx2y2 Ryd( 3d) 0.00429 0.97017 106 Cl 6 dz2 Ryd( 3d) 0.00149 0.88038 107 Cl 7 s Cor( 1s) 2.00000 -101.48827 108 Cl 7 s Cor( 2s) 1.99999 -9.60367 109 Cl 7 s Val( 3s) 1.93908 -0.80288 110 Cl 7 s Ryd( 4s) 0.00275 0.57297 111 Cl 7 s Ryd( 5s) 0.00002 4.20927 112 Cl 7 px Cor( 2p) 2.00000 -7.25801 113 Cl 7 px Val( 3p) 1.98269 -0.35821 114 Cl 7 px Ryd( 4p) 0.00098 0.48944 115 Cl 7 py Cor( 2p) 1.99999 -7.27078 116 Cl 7 py Val( 3p) 1.21564 -0.34237 117 Cl 7 py Ryd( 4p) 0.00218 0.51606 118 Cl 7 pz Cor( 2p) 2.00000 -7.25810 119 Cl 7 pz Val( 3p) 1.97060 -0.35648 120 Cl 7 pz Ryd( 4p) 0.00077 0.47943 121 Cl 7 dxy Ryd( 3d) 0.00114 0.87674 122 Cl 7 dxz Ryd( 3d) 0.00004 0.83225 123 Cl 7 dyz Ryd( 3d) 0.00126 0.90731 124 Cl 7 dx2y2 Ryd( 3d) 0.00429 0.97017 125 Cl 7 dz2 Ryd( 3d) 0.00149 0.88038 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 1.42180 9.99993 4.39780 0.18047 14.57820 F 2 -0.46511 2.00000 7.45144 0.01367 9.46511 Cl 3 -0.12289 9.99998 7.10800 0.01491 17.12289 Cl 4 -0.12289 9.99998 7.10800 0.01491 17.12289 F 5 -0.46511 2.00000 7.45144 0.01367 9.46511 Cl 6 -0.12289 9.99998 7.10800 0.01491 17.12289 Cl 7 -0.12289 9.99998 7.10800 0.01491 17.12289 ==================================================================== * Total * 0.00000 53.99985 47.73268 0.26747 102.00000 Natural Population --------------------------------------------------------- Core 53.99985 ( 99.9997% of 54) Valence 47.73268 ( 99.4431% of 48) Natural Minimal Basis 101.73253 ( 99.7378% of 102) Natural Rydberg Basis 0.26747 ( 0.2622% of 102) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.47)3p( 2.93)3d( 0.14)4p( 0.04) F 2 [core]2s( 1.91)2p( 5.54)3d( 0.01) Cl 3 [core]3s( 1.94)3p( 5.17)3d( 0.01) Cl 4 [core]3s( 1.94)3p( 5.17)3d( 0.01) F 5 [core]2s( 1.91)2p( 5.54)3d( 0.01) Cl 6 [core]3s( 1.94)3p( 5.17)3d( 0.01) Cl 7 [core]3s( 1.94)3p( 5.17)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 98.14050 3.85950 27 1 0 23 5 5 2 2 1.89 98.81421 3.18579 27 3 0 21 3 5 3 2 1.81 100.09580 1.90420 27 5 0 19 1 5 4 2 1.64 100.09580 1.90420 27 5 0 19 1 5 5 2 1.55 99.94241 2.05759 27 4 0 20 0 5 6 2 1.46 98.99612 3.00388 27 2 0 22 1 4 7 2 1.45 99.27403 2.72597 27 3 0 21 0 4 8 2 1.81 100.09580 1.90420 27 5 0 19 1 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 53.99985 (100.000% of 54) Valence Lewis 46.09595 ( 96.033% of 48) ================== ============================= Total Lewis 100.09580 ( 98.133% of 102) ----------------------------------------------------- Valence non-Lewis 1.68057 ( 1.648% of 102) Rydberg non-Lewis 0.22363 ( 0.219% of 102) ================== ============================= Total non-Lewis 1.90420 ( 1.867% of 102) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) S 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. (1.99998) CR ( 2) S 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) S 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) S 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) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (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 21. (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 22. (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 23. (2.00000) CR ( 1)Cl 7 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 24. (1.99999) CR ( 2)Cl 7 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 25. (2.00000) CR ( 3)Cl 7 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 26. (1.99999) CR ( 4)Cl 7 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 27. (2.00000) CR ( 5)Cl 7 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 28. (1.97699) LP ( 1) F 2 s( 85.30%)p 0.17( 14.70%)d 0.00( 0.00%) 0.0000 0.9236 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 0.3834 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0045 29. (1.96272) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 0.0000 30. (1.96272) LP ( 3) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 31. (1.98850) LP ( 1)Cl 3 s( 93.99%)p 0.06( 6.01%)d 0.00( 0.00%) 0.0000 0.0000 0.9695 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.2451 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0010 32. (1.98353) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0000 0.0000 33. (1.97129) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0039 0.0000 0.0000 -0.0183 0.0000 0.0000 34. (1.98850) LP ( 1)Cl 4 s( 93.99%)p 0.06( 6.01%)d 0.00( 0.00%) 0.0000 0.0000 0.9695 0.0014 0.0005 0.0000 -0.2451 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0010 35. (1.98353) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0107 0.0000 0.0000 0.0000 0.0177 0.0000 0.0000 0.0000 0.0000 36. (1.97129) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0039 0.0000 0.0183 0.0000 0.0000 0.0000 37. (1.97699) LP ( 1) F 5 s( 85.30%)p 0.17( 14.70%)d 0.00( 0.00%) 0.0000 0.9236 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 -0.3834 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0045 38. (1.96272) LP ( 2) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0334 0.0000 0.0000 0.0000 39. (1.96272) LP ( 3) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0334 0.0000 0.0000 40. (1.98850) LP ( 1)Cl 6 s( 93.99%)p 0.06( 6.01%)d 0.00( 0.00%) 0.0000 0.0000 0.9695 0.0014 0.0005 0.0000 0.2451 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0010 41. (1.98353) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0107 0.0000 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0000 0.0000 42. (1.97129) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0039 0.0000 -0.0183 0.0000 0.0000 0.0000 43. (1.98850) LP ( 1)Cl 7 s( 93.99%)p 0.06( 6.01%)d 0.00( 0.00%) 0.0000 0.0000 0.9695 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 -0.2451 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0010 44. (1.98353) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 0.0000 0.0000 0.0000 0.0000 45. (1.97129) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0039 0.0000 0.0000 0.0183 0.0000 0.0000 46. (1.17234) LP ( 4)Cl 7 s( 5.99%)p15.63( 93.56%)d 0.08( 0.45%) 0.0000 0.0000 0.2445 -0.0093 -0.0034 0.0000 0.0000 0.0000 0.0000 0.9670 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0584 -0.0334 47. (1.89317) BD ( 1) S 1- F 2 ( 21.42%) 0.4628* S 1 s( 22.56%)p 2.30( 51.97%)d 1.13( 25.47%) 0.0000 0.0000 0.4627 -0.1064 0.0148 0.0000 0.0000 0.0000 0.0000 -0.1403 -0.0010 0.0000 0.7054 0.0487 0.0000 0.0000 0.0000 -0.1773 0.4725 ( 78.58%) 0.8865* F 2 s( 14.68%)p 5.79( 85.09%)d 0.02( 0.22%) 0.0000 0.3831 -0.0070 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.9224 0.0052 0.0000 0.0000 0.0000 0.0000 0.0473 48. (1.93455) BD ( 1) S 1-Cl 3 ( 49.05%) 0.7004* S 1 s( 10.32%)p 8.47( 87.37%)d 0.22( 2.31%) 0.0000 0.0000 0.3208 0.0157 -0.0019 0.0000 0.0000 0.0000 0.0000 0.9347 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1284 -0.0811 ( 50.95%) 0.7138*Cl 3 s( 6.06%)p15.42( 93.40%)d 0.09( 0.54%) 0.0000 0.0000 0.2442 -0.0304 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.9656 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0636 -0.0372 49. (1.81227) BD ( 1) S 1-Cl 4 ( 43.24%) 0.6576* S 1 s( 24.01%)p 2.20( 52.74%)d 0.97( 23.25%) 0.0000 0.0000 0.4825 0.0850 -0.0111 0.0000 -0.7071 -0.0053 0.0000 -0.1655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2656 -0.4024 ( 56.76%) 0.7534*Cl 4 s( 6.06%)p15.42( 93.40%)d 0.09( 0.54%) 0.0000 0.0000 0.2442 -0.0304 -0.0031 0.0000 0.9656 -0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0636 -0.0372 50. (1.89317) BD ( 1) S 1- F 5 ( 21.42%) 0.4628* S 1 s( 22.56%)p 2.30( 51.97%)d 1.13( 25.47%) 0.0000 0.0000 0.4627 -0.1064 0.0148 0.0000 0.0000 0.0000 0.0000 -0.1403 -0.0010 0.0000 -0.7054 -0.0487 0.0000 0.0000 0.0000 -0.1773 0.4725 ( 78.58%) 0.8865* F 5 s( 14.68%)p 5.79( 85.09%)d 0.02( 0.22%) 0.0000 0.3831 -0.0070 -0.0006 0.0000 0.0000 0.0000 0.0000 0.9224 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0473 51. (1.81227) BD ( 1) S 1-Cl 6 ( 43.24%) 0.6576* S 1 s( 24.01%)p 2.20( 52.74%)d 0.97( 23.25%) 0.0000 0.0000 0.4825 0.0850 -0.0111 0.0000 0.7071 0.0053 0.0000 -0.1655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2656 -0.4024 ( 56.76%) 0.7534*Cl 6 s( 6.06%)p15.42( 93.40%)d 0.09( 0.54%) 0.0000 0.0000 0.2442 -0.0304 -0.0031 0.0000 -0.9656 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0636 -0.0372 ---------------- non-Lewis ---------------------------------------------------- 52. (0.32039) BD*( 1) S 1- F 2 ( 78.58%) 0.8865* S 1 s( 22.56%)p 2.30( 51.97%)d 1.13( 25.47%) 0.0000 0.0000 0.4627 -0.1064 0.0148 0.0000 0.0000 0.0000 0.0000 -0.1403 -0.0010 0.0000 0.7054 0.0487 0.0000 0.0000 0.0000 -0.1773 0.4725 ( 21.42%) -0.4628* F 2 s( 14.68%)p 5.79( 85.09%)d 0.02( 0.22%) 0.0000 0.3831 -0.0070 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.9224 0.0052 0.0000 0.0000 0.0000 0.0000 0.0473 53. (0.37888) BD*( 1) S 1-Cl 3 ( 50.95%) 0.7138* S 1 s( 10.32%)p 8.47( 87.37%)d 0.22( 2.31%) 0.0000 0.0000 0.3208 0.0157 -0.0019 0.0000 0.0000 0.0000 0.0000 0.9347 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1284 -0.0811 ( 49.05%) -0.7004*Cl 3 s( 6.06%)p15.42( 93.40%)d 0.09( 0.54%) 0.0000 0.0000 0.2442 -0.0304 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.9656 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0636 -0.0372 54. (0.33046) BD*( 1) S 1-Cl 4 ( 56.76%) 0.7534* S 1 s( 24.01%)p 2.20( 52.74%)d 0.97( 23.25%) 0.0000 0.0000 0.4825 0.0850 -0.0111 0.0000 -0.7071 -0.0053 0.0000 -0.1655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2656 -0.4024 ( 43.24%) -0.6576*Cl 4 s( 6.06%)p15.42( 93.40%)d 0.09( 0.54%) 0.0000 0.0000 0.2442 -0.0304 -0.0031 0.0000 0.9656 -0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0636 -0.0372 55. (0.32039) BD*( 1) S 1- F 5 ( 78.58%) 0.8865* S 1 s( 22.56%)p 2.30( 51.97%)d 1.13( 25.47%) 0.0000 0.0000 0.4627 -0.1064 0.0148 0.0000 0.0000 0.0000 0.0000 -0.1403 -0.0010 0.0000 -0.7054 -0.0487 0.0000 0.0000 0.0000 -0.1773 0.4725 ( 21.42%) -0.4628* F 5 s( 14.68%)p 5.79( 85.09%)d 0.02( 0.22%) 0.0000 0.3831 -0.0070 -0.0006 0.0000 0.0000 0.0000 0.0000 0.9224 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0473 56. (0.33046) BD*( 1) S 1-Cl 6 ( 56.76%) 0.7534* S 1 s( 24.01%)p 2.20( 52.74%)d 0.97( 23.25%) 0.0000 0.0000 0.4825 0.0850 -0.0111 0.0000 0.7071 0.0053 0.0000 -0.1655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2656 -0.4024 ( 43.24%) -0.6576*Cl 6 s( 6.06%)p15.42( 93.40%)d 0.09( 0.54%) 0.0000 0.0000 0.2442 -0.0304 -0.0031 0.0000 -0.9656 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0636 -0.0372 57. (0.09058) RY ( 1) S 1 s( 1.16%)p 2.86( 3.31%)d82.65( 95.54%) 0.0000 0.0000 0.0578 0.0898 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.1793 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8825 -0.4202 58. (0.02260) RY ( 2) S 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 -0.0689 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 59. (0.01761) RY ( 3) S 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. (0.01761) RY ( 4) S 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. (0.01061) RY ( 5) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 62. (0.00956) RY ( 6) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (0.00948) RY ( 7) S 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0018 0.0023 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0019 -0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 -0.0132 64. (0.00127) RY ( 8) S 1 s( 95.91%)p 0.00( 0.00%)d 0.04( 4.09%) 0.0000 0.0000 0.0059 0.9562 0.2115 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.2022 65. (0.00000) RY ( 9) S 1 s( 99.47%)p 0.00( 0.00%)d 0.01( 0.53%) 66. (0.00496) RY ( 1) F 2 s( 87.30%)p 0.14( 11.84%)d 0.01( 0.86%) 0.0000 0.0060 0.9343 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.3439 0.0000 0.0000 0.0000 0.0000 -0.0929 67. (0.00047) RY ( 2) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0275 0.0000 0.0000 0.0000 68. (0.00047) RY ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.9996 0.0000 0.0000 0.0000 0.0000 0.0275 0.0000 0.0000 69. (0.00015) RY ( 4) F 2 s( 73.10%)p 0.08( 5.94%)d 0.29( 20.96%) 0.0000 0.0077 0.0414 0.8540 0.0000 0.0000 0.0000 0.0000 -0.0198 0.2429 0.0000 0.0000 0.0000 0.0000 -0.4578 70. (0.00010) RY ( 5) F 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 71. (0.00010) RY ( 6) F 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 72. (0.00007) RY ( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 73. (0.00002) RY ( 8) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 74. (0.00001) RY ( 9) F 2 s( 13.65%)p 5.67( 77.36%)d 0.66( 8.98%) 75. (0.00001) RY (10) F 2 s( 25.96%)p 0.20( 5.07%)d 2.66( 68.97%) 76. (0.00515) RY ( 1)Cl 3 s( 60.92%)p 0.56( 33.82%)d 0.09( 5.26%) 0.0000 0.0000 0.0119 0.7803 -0.0124 0.0000 0.0000 0.0000 0.0000 -0.0619 -0.5783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1597 0.1645 77. (0.00100) RY ( 2)Cl 3 s( 0.00%)p 1.00( 65.94%)d 0.52( 34.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5836 0.0000 0.0000 0.0000 0.0000 78. (0.00100) RY ( 3)Cl 3 s( 0.00%)p 1.00( 61.13%)d 0.64( 38.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.7817 0.0000 0.0000 -0.6235 0.0000 0.0000 79. (0.00034) RY ( 4)Cl 3 s( 0.00%)p 1.00( 38.90%)d 1.57( 61.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.6236 0.0000 0.0000 0.7816 0.0000 0.0000 80. (0.00027) RY ( 5)Cl 3 s( 0.00%)p 1.00( 34.09%)d 1.93( 65.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 -0.5835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8118 0.0000 0.0000 0.0000 0.0000 81. (0.00022) RY ( 6)Cl 3 s( 1.33%)p 0.14( 0.19%)d73.83( 98.48%) 0.0000 0.0000 -0.0114 0.1081 -0.0389 0.0000 0.0000 0.0000 0.0000 0.0409 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9290 0.3488 82. (0.00007) RY ( 7)Cl 3 s( 38.71%)p 1.36( 52.56%)d 0.23( 8.73%) 83. (0.00004) RY ( 8)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 84. (0.00003) RY ( 9)Cl 3 s( 1.80%)p 6.78( 12.22%)d47.72( 85.98%) 85. (0.00000) RY (10)Cl 3 s( 97.19%)p 0.02( 1.79%)d 0.01( 1.02%) 86. (0.00515) RY ( 1)Cl 4 s( 60.92%)p 0.56( 33.82%)d 0.09( 5.26%) 0.0000 0.0000 0.0119 0.7803 -0.0124 0.0000 0.0619 0.5783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1597 0.1645 87. (0.00100) RY ( 2)Cl 4 s( 0.00%)p 1.00( 65.94%)d 0.52( 34.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.8120 0.0000 0.0000 0.0000 -0.5836 0.0000 0.0000 0.0000 0.0000 88. (0.00100) RY ( 3)Cl 4 s( 0.00%)p 1.00( 61.13%)d 0.64( 38.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.7817 0.0000 0.6235 0.0000 0.0000 0.0000 89. (0.00034) RY ( 4)Cl 4 s( 0.00%)p 1.00( 38.90%)d 1.57( 61.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.6236 0.0000 0.7816 0.0000 0.0000 0.0000 90. (0.00027) RY ( 5)Cl 4 s( 0.00%)p 1.00( 34.09%)d 1.93( 65.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 0.5835 0.0000 0.0000 0.0000 0.8118 0.0000 0.0000 0.0000 0.0000 91. (0.00022) RY ( 6)Cl 4 s( 1.33%)p 0.14( 0.19%)d73.83( 98.48%) 0.0000 0.0000 -0.0114 0.1081 -0.0389 0.0000 -0.0409 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9290 0.3488 92. (0.00007) RY ( 7)Cl 4 s( 38.71%)p 1.36( 52.56%)d 0.23( 8.73%) 93. (0.00004) RY ( 8)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00003) RY ( 9)Cl 4 s( 1.80%)p 6.78( 12.22%)d47.72( 85.98%) 95. (0.00000) RY (10)Cl 4 s( 97.19%)p 0.02( 1.79%)d 0.01( 1.02%) 96. (0.00496) RY ( 1) F 5 s( 87.30%)p 0.14( 11.84%)d 0.01( 0.86%) 0.0000 0.0060 0.9343 0.0024 0.0000 0.0000 0.0000 0.0000 0.0113 0.3439 0.0000 0.0000 0.0000 0.0000 -0.0929 97. (0.00047) RY ( 2) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 0.0000 98. (0.00047) RY ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 99. (0.00015) RY ( 4) F 5 s( 73.10%)p 0.08( 5.94%)d 0.29( 20.96%) 0.0000 0.0077 0.0414 0.8540 0.0000 0.0000 0.0000 0.0000 0.0198 -0.2429 0.0000 0.0000 0.0000 0.0000 -0.4578 100. (0.00010) RY ( 5) F 5 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 101. (0.00010) RY ( 6) F 5 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 102. (0.00007) RY ( 7) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00002) RY ( 8) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00001) RY ( 9) F 5 s( 13.65%)p 5.67( 77.36%)d 0.66( 8.98%) 105. (0.00001) RY (10) F 5 s( 25.96%)p 0.20( 5.07%)d 2.66( 68.97%) 106. (0.00515) RY ( 1)Cl 6 s( 60.92%)p 0.56( 33.82%)d 0.09( 5.26%) 0.0000 0.0000 0.0119 0.7803 -0.0124 0.0000 -0.0619 -0.5783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1597 0.1645 107. (0.00100) RY ( 2)Cl 6 s( 0.00%)p 1.00( 65.94%)d 0.52( 34.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.8120 0.0000 0.0000 0.0000 0.5836 0.0000 0.0000 0.0000 0.0000 108. (0.00100) RY ( 3)Cl 6 s( 0.00%)p 1.00( 61.13%)d 0.64( 38.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.7817 0.0000 -0.6235 0.0000 0.0000 0.0000 109. (0.00034) RY ( 4)Cl 6 s( 0.00%)p 1.00( 38.90%)d 1.57( 61.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.6236 0.0000 0.7816 0.0000 0.0000 0.0000 110. (0.00027) RY ( 5)Cl 6 s( 0.00%)p 1.00( 34.09%)d 1.93( 65.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 -0.5835 0.0000 0.0000 0.0000 0.8118 0.0000 0.0000 0.0000 0.0000 111. (0.00022) RY ( 6)Cl 6 s( 1.33%)p 0.14( 0.19%)d73.83( 98.48%) 0.0000 0.0000 -0.0114 0.1081 -0.0389 0.0000 0.0409 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9290 0.3488 112. (0.00007) RY ( 7)Cl 6 s( 38.71%)p 1.36( 52.56%)d 0.23( 8.73%) 113. (0.00004) RY ( 8)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 114. (0.00003) RY ( 9)Cl 6 s( 1.80%)p 6.78( 12.22%)d47.72( 85.98%) 115. (0.00000) RY (10)Cl 6 s( 97.19%)p 0.02( 1.79%)d 0.01( 1.02%) 116. (0.00429) RY ( 1)Cl 7 s( 60.99%)p 0.55( 33.68%)d 0.09( 5.33%) 0.0000 0.0000 0.0052 0.7809 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0355 0.5792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1550 0.1710 117. (0.00100) RY ( 2)Cl 7 s( 0.00%)p 1.00( 65.94%)d 0.52( 34.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5836 0.0000 0.0000 0.0000 0.0000 118. (0.00100) RY ( 3)Cl 7 s( 0.00%)p 1.00( 61.13%)d 0.64( 38.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.7817 0.0000 0.0000 0.6235 0.0000 0.0000 119. (0.00034) RY ( 4)Cl 7 s( 0.00%)p 1.00( 38.90%)d 1.57( 61.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.6236 0.0000 0.0000 0.7816 0.0000 0.0000 120. (0.00027) RY ( 5)Cl 7 s( 0.00%)p 1.00( 34.09%)d 1.93( 65.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 0.5835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8118 0.0000 0.0000 0.0000 0.0000 121. (0.00022) RY ( 6)Cl 7 s( 1.23%)p 0.14( 0.17%)d80.42( 98.60%) 0.0000 0.0000 -0.0112 0.1031 -0.0389 0.0000 0.0000 0.0000 0.0000 -0.0404 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9313 0.3445 122. (0.00007) RY ( 7)Cl 7 s( 38.83%)p 1.35( 52.57%)d 0.22( 8.61%) 123. (0.00004) RY ( 8)Cl 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 124. (0.00003) RY ( 9)Cl 7 s( 1.80%)p 6.78( 12.21%)d47.76( 85.99%) 125. (0.00000) RY (10)Cl 7 s( 97.18%)p 0.02( 1.80%)d 0.01( 1.02%) 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 =============================================================================== 29. LP ( 2) F 2 -- -- 90.3 180.0 -- -- -- -- 30. LP ( 3) F 2 -- -- 90.3 90.0 -- -- -- -- 32. LP ( 2)Cl 3 -- -- 90.0 357.5 -- -- -- -- 33. LP ( 3)Cl 3 -- -- 177.4 270.0 -- -- -- -- 35. LP ( 2)Cl 4 -- -- 90.0 87.5 -- -- -- -- 36. LP ( 3)Cl 4 -- -- 177.4 0.0 -- -- -- -- 38. LP ( 2) F 5 -- -- 89.7 180.0 -- -- -- -- 39. LP ( 3) F 5 -- -- 89.7 90.0 -- -- -- -- 41. LP ( 2)Cl 6 -- -- 90.0 267.5 -- -- -- -- 42. LP ( 3)Cl 6 -- -- 177.4 180.0 -- -- -- -- 44. LP ( 2)Cl 7 -- -- 90.0 2.5 -- -- -- -- 45. LP ( 3)Cl 7 -- -- 177.4 90.0 -- -- -- -- 47. BD ( 1) S 1- F 2 0.0 0.0 3.8 270.0 3.8 -- -- -- 49. BD ( 1) S 1-Cl 4 90.0 180.0 90.0 184.8 4.8 -- -- -- 50. BD ( 1) S 1- F 5 180.0 0.0 176.2 270.0 3.8 -- -- -- 51. BD ( 1) S 1-Cl 6 90.0 0.0 90.0 355.2 4.8 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. Cl 3:- S 1-:Cl 7 64.2/35.8 3.4858 48 46 49 50 46 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 28. LP ( 1) F 2 55. BD*( 1) S 1- F 5 9.30 1.15 0.092 28. LP ( 1) F 2 58. RY ( 2) S 1 6.82 1.44 0.088 29. LP ( 2) F 2 54. BD*( 1) S 1-Cl 4 3.98 0.43 0.037 29. LP ( 2) F 2 56. BD*( 1) S 1-Cl 6 3.98 0.43 0.037 29. LP ( 2) F 2 60. RY ( 4) S 1 4.65 1.09 0.064 29. LP ( 2) F 2 62. RY ( 6) S 1 0.52 0.98 0.020 30. LP ( 3) F 2 53. BD*( 1) S 1-Cl 3 8.53 0.31 0.046 30. LP ( 3) F 2 59. RY ( 3) S 1 4.65 1.09 0.064 31. LP ( 1)Cl 3 63. RY ( 7) S 1 2.81 1.29 0.054 32. LP ( 2)Cl 3 54. BD*( 1) S 1-Cl 4 1.31 0.32 0.018 32. LP ( 2)Cl 3 56. BD*( 1) S 1-Cl 6 1.31 0.32 0.018 32. LP ( 2)Cl 3 61. RY ( 5) S 1 1.55 0.92 0.034 32. LP ( 2)Cl 3 62. RY ( 6) S 1 0.56 0.87 0.020 33. LP ( 3)Cl 3 52. BD*( 1) S 1- F 2 2.78 0.48 0.033 33. LP ( 3)Cl 3 55. BD*( 1) S 1- F 5 2.78 0.48 0.033 33. LP ( 3)Cl 3 58. RY ( 2) S 1 0.68 0.77 0.020 33. LP ( 3)Cl 3 59. RY ( 3) S 1 1.24 0.98 0.031 34. LP ( 1)Cl 4 56. BD*( 1) S 1-Cl 6 4.43 0.74 0.051 34. LP ( 1)Cl 4 62. RY ( 6) S 1 2.81 1.29 0.054 35. LP ( 2)Cl 4 53. BD*( 1) S 1-Cl 3 3.26 0.20 0.023 35. LP ( 2)Cl 4 61. RY ( 5) S 1 1.55 0.92 0.034 35. LP ( 2)Cl 4 63. RY ( 7) S 1 0.55 0.87 0.020 36. LP ( 3)Cl 4 52. BD*( 1) S 1- F 2 2.78 0.48 0.033 36. LP ( 3)Cl 4 55. BD*( 1) S 1- F 5 2.78 0.48 0.033 36. LP ( 3)Cl 4 58. RY ( 2) S 1 0.68 0.77 0.020 36. LP ( 3)Cl 4 60. RY ( 4) S 1 1.24 0.98 0.031 37. LP ( 1) F 5 52. BD*( 1) S 1- F 2 9.30 1.15 0.092 37. LP ( 1) F 5 58. RY ( 2) S 1 6.82 1.44 0.088 38. LP ( 2) F 5 54. BD*( 1) S 1-Cl 4 3.98 0.43 0.037 38. LP ( 2) F 5 56. BD*( 1) S 1-Cl 6 3.98 0.43 0.037 38. LP ( 2) F 5 60. RY ( 4) S 1 4.65 1.09 0.064 38. LP ( 2) F 5 62. RY ( 6) S 1 0.52 0.98 0.020 39. LP ( 3) F 5 53. BD*( 1) S 1-Cl 3 8.53 0.31 0.046 39. LP ( 3) F 5 59. RY ( 3) S 1 4.65 1.09 0.064 40. LP ( 1)Cl 6 54. BD*( 1) S 1-Cl 4 4.43 0.74 0.051 40. LP ( 1)Cl 6 62. RY ( 6) S 1 2.81 1.29 0.054 41. LP ( 2)Cl 6 53. BD*( 1) S 1-Cl 3 3.26 0.20 0.023 41. LP ( 2)Cl 6 61. RY ( 5) S 1 1.55 0.92 0.034 41. LP ( 2)Cl 6 63. RY ( 7) S 1 0.55 0.87 0.020 42. LP ( 3)Cl 6 52. BD*( 1) S 1- F 2 2.78 0.48 0.033 42. LP ( 3)Cl 6 55. BD*( 1) S 1- F 5 2.78 0.48 0.033 42. LP ( 3)Cl 6 58. RY ( 2) S 1 0.68 0.77 0.020 42. LP ( 3)Cl 6 60. RY ( 4) S 1 1.24 0.98 0.031 47. BD ( 1) S 1- F 2 53. BD*( 1) S 1-Cl 3 4.79 0.63 0.049 47. BD ( 1) S 1- F 2 54. BD*( 1) S 1-Cl 4 39.69 0.74 0.153 47. BD ( 1) S 1- F 2 55. BD*( 1) S 1- F 5 23.37 0.91 0.130 47. BD ( 1) S 1- F 2 56. BD*( 1) S 1-Cl 6 39.69 0.74 0.153 47. BD ( 1) S 1- F 2 64. RY ( 8) S 1 0.77 1.79 0.033 47. BD ( 1) S 1- F 2 66. RY ( 1) F 2 1.94 2.97 0.068 47. BD ( 1) S 1- F 2 75. RY (10) F 2 0.51 3.88 0.040 47. BD ( 1) S 1- F 2 96. RY ( 1) F 5 0.54 2.97 0.036 48. BD ( 1) S 1-Cl 3 52. BD*( 1) S 1- F 2 3.64 0.75 0.047 48. BD ( 1) S 1-Cl 3 53. BD*( 1) S 1-Cl 3 3.81 0.47 0.038 48. BD ( 1) S 1-Cl 3 54. BD*( 1) S 1-Cl 4 1.22 0.58 0.024 48. BD ( 1) S 1-Cl 3 55. BD*( 1) S 1- F 5 3.64 0.75 0.047 48. BD ( 1) S 1-Cl 3 56. BD*( 1) S 1-Cl 6 1.22 0.58 0.024 48. BD ( 1) S 1-Cl 3 57. RY ( 1) S 1 3.79 1.27 0.062 48. BD ( 1) S 1-Cl 3 66. RY ( 1) F 2 0.86 2.81 0.044 48. BD ( 1) S 1-Cl 3 96. RY ( 1) F 5 0.86 2.81 0.044 49. BD ( 1) S 1-Cl 4 52. BD*( 1) S 1- F 2 97.61 0.65 0.226 49. BD ( 1) S 1-Cl 4 53. BD*( 1) S 1-Cl 3 2.74 0.37 0.029 49. BD ( 1) S 1-Cl 4 54. BD*( 1) S 1-Cl 4 3.83 0.49 0.039 49. BD ( 1) S 1-Cl 4 55. BD*( 1) S 1- F 5 97.61 0.65 0.226 49. BD ( 1) S 1-Cl 4 56. BD*( 1) S 1-Cl 6 38.08 0.49 0.122 49. BD ( 1) S 1-Cl 4 64. RY ( 8) S 1 3.17 1.54 0.062 49. BD ( 1) S 1-Cl 4 66. RY ( 1) F 2 4.51 2.71 0.099 49. BD ( 1) S 1-Cl 4 75. RY (10) F 2 1.84 3.62 0.073 49. BD ( 1) S 1-Cl 4 76. RY ( 1)Cl 3 1.09 1.12 0.031 49. BD ( 1) S 1-Cl 4 96. RY ( 1) F 5 4.51 2.71 0.099 49. BD ( 1) S 1-Cl 4 105. RY (10) F 5 1.84 3.62 0.073 50. BD ( 1) S 1- F 5 52. BD*( 1) S 1- F 2 23.37 0.91 0.130 50. BD ( 1) S 1- F 5 53. BD*( 1) S 1-Cl 3 4.79 0.63 0.049 50. BD ( 1) S 1- F 5 54. BD*( 1) S 1-Cl 4 39.69 0.74 0.153 50. BD ( 1) S 1- F 5 56. BD*( 1) S 1-Cl 6 39.69 0.74 0.153 50. BD ( 1) S 1- F 5 64. RY ( 8) S 1 0.77 1.79 0.033 50. BD ( 1) S 1- F 5 66. RY ( 1) F 2 0.54 2.97 0.036 50. BD ( 1) S 1- F 5 96. RY ( 1) F 5 1.94 2.97 0.068 50. BD ( 1) S 1- F 5 105. RY (10) F 5 0.51 3.88 0.040 51. BD ( 1) S 1-Cl 6 52. BD*( 1) S 1- F 2 97.61 0.65 0.226 51. BD ( 1) S 1-Cl 6 53. BD*( 1) S 1-Cl 3 2.74 0.37 0.029 51. BD ( 1) S 1-Cl 6 54. BD*( 1) S 1-Cl 4 38.08 0.49 0.122 51. BD ( 1) S 1-Cl 6 55. BD*( 1) S 1- F 5 97.61 0.65 0.226 51. BD ( 1) S 1-Cl 6 56. BD*( 1) S 1-Cl 6 3.83 0.49 0.039 51. BD ( 1) S 1-Cl 6 64. RY ( 8) S 1 3.17 1.54 0.062 51. BD ( 1) S 1-Cl 6 66. RY ( 1) F 2 4.51 2.71 0.099 51. BD ( 1) S 1-Cl 6 75. RY (10) F 2 1.84 3.62 0.073 51. BD ( 1) S 1-Cl 6 76. RY ( 1)Cl 3 1.09 1.12 0.031 51. BD ( 1) S 1-Cl 6 96. RY ( 1) F 5 4.51 2.71 0.099 51. BD ( 1) S 1-Cl 6 105. RY (10) F 5 1.84 3.62 0.073 from unit 1 to unit 2 30. LP ( 3) F 2 116. RY ( 1)Cl 7 0.10 1.07 0.009 30. LP ( 3) F 2 118. RY ( 3)Cl 7 0.19 1.19 0.014 35. LP ( 2)Cl 4 121. RY ( 6)Cl 7 0.09 1.30 0.010 39. LP ( 3) F 5 116. RY ( 1)Cl 7 0.10 1.07 0.009 39. LP ( 3) F 5 118. RY ( 3)Cl 7 0.19 1.19 0.014 41. LP ( 2)Cl 6 121. RY ( 6)Cl 7 0.09 1.30 0.010 47. BD ( 1) S 1- F 2 119. RY ( 4)Cl 7 0.07 1.45 0.009 48. BD ( 1) S 1-Cl 3 116. RY ( 1)Cl 7 0.72 1.22 0.027 49. BD ( 1) S 1-Cl 4 116. RY ( 1)Cl 7 2.35 1.13 0.046 49. BD ( 1) S 1-Cl 4 117. RY ( 2)Cl 7 0.25 1.09 0.015 49. BD ( 1) S 1-Cl 4 121. RY ( 6)Cl 7 0.05 1.47 0.008 49. BD ( 1) S 1-Cl 4 124. RY ( 9)Cl 7 0.28 1.55 0.019 50. BD ( 1) S 1- F 5 119. RY ( 4)Cl 7 0.07 1.45 0.009 51. BD ( 1) S 1-Cl 6 116. RY ( 1)Cl 7 2.35 1.13 0.046 51. BD ( 1) S 1-Cl 6 117. RY ( 2)Cl 7 0.25 1.09 0.015 51. BD ( 1) S 1-Cl 6 121. RY ( 6)Cl 7 0.05 1.47 0.008 51. BD ( 1) S 1-Cl 6 124. RY ( 9)Cl 7 0.28 1.55 0.019 from unit 2 to unit 1 43. LP ( 1)Cl 7 52. BD*( 1) S 1- F 2 1.02 0.91 0.027 43. LP ( 1)Cl 7 53. BD*( 1) S 1-Cl 3 10.71 0.63 0.073 43. LP ( 1)Cl 7 54. BD*( 1) S 1-Cl 4 0.72 0.74 0.021 43. LP ( 1)Cl 7 55. BD*( 1) S 1- F 5 1.02 0.91 0.027 43. LP ( 1)Cl 7 56. BD*( 1) S 1-Cl 6 0.72 0.74 0.021 43. LP ( 1)Cl 7 57. RY ( 1) S 1 1.39 1.43 0.040 43. LP ( 1)Cl 7 63. RY ( 7) S 1 2.68 1.29 0.053 43. LP ( 1)Cl 7 64. RY ( 8) S 1 0.14 1.79 0.014 44. LP ( 2)Cl 7 54. BD*( 1) S 1-Cl 4 1.31 0.32 0.018 44. LP ( 2)Cl 7 56. BD*( 1) S 1-Cl 6 1.31 0.32 0.018 44. LP ( 2)Cl 7 61. RY ( 5) S 1 1.55 0.92 0.034 44. LP ( 2)Cl 7 62. RY ( 6) S 1 0.56 0.87 0.020 44. LP ( 2)Cl 7 91. RY ( 6)Cl 4 0.09 1.30 0.010 44. LP ( 2)Cl 7 111. RY ( 6)Cl 6 0.09 1.30 0.010 45. LP ( 3)Cl 7 52. BD*( 1) S 1- F 2 2.78 0.48 0.033 45. LP ( 3)Cl 7 55. BD*( 1) S 1- F 5 2.78 0.48 0.033 45. LP ( 3)Cl 7 58. RY ( 2) S 1 0.68 0.77 0.020 45. LP ( 3)Cl 7 59. RY ( 3) S 1 1.24 0.98 0.031 46. LP ( 4)Cl 7 52. BD*( 1) S 1- F 2 13.66 0.48 0.073 46. LP ( 4)Cl 7 53. BD*( 1) S 1-Cl 3 78.85 0.20 0.113 46. LP ( 4)Cl 7 54. BD*( 1) S 1-Cl 4 16.36 0.32 0.065 46. LP ( 4)Cl 7 55. BD*( 1) S 1- F 5 13.66 0.48 0.073 46. LP ( 4)Cl 7 56. BD*( 1) S 1-Cl 6 16.36 0.32 0.065 46. LP ( 4)Cl 7 57. RY ( 1) S 1 22.13 1.01 0.133 46. LP ( 4)Cl 7 63. RY ( 7) S 1 0.19 0.87 0.012 46. LP ( 4)Cl 7 66. RY ( 1) F 2 0.08 2.54 0.013 46. LP ( 4)Cl 7 71. RY ( 6) F 2 0.06 2.21 0.010 46. LP ( 4)Cl 7 86. RY ( 1)Cl 4 0.09 0.95 0.008 46. LP ( 4)Cl 7 90. RY ( 5)Cl 4 0.06 1.17 0.007 46. LP ( 4)Cl 7 96. RY ( 1) F 5 0.08 2.54 0.013 46. LP ( 4)Cl 7 101. RY ( 6) F 5 0.06 2.21 0.010 46. LP ( 4)Cl 7 106. RY ( 1)Cl 6 0.09 0.95 0.008 46. LP ( 4)Cl 7 110. RY ( 5)Cl 6 0.06 1.17 0.007 within unit 2 46. LP ( 4)Cl 7 116. RY ( 1)Cl 7 2.99 0.96 0.048 46. LP ( 4)Cl 7 121. RY ( 6)Cl 7 1.60 1.30 0.041 46. LP ( 4)Cl 7 122. RY ( 7)Cl 7 1.03 0.83 0.026 46. LP ( 4)Cl 7 124. RY ( 9)Cl 7 1.09 1.38 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2SCl3) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.72230 2. CR ( 2) S 1 1.99998 -8.77862 3. CR ( 3) S 1 1.99998 -6.22356 4. CR ( 4) S 1 1.99998 -6.22356 5. CR ( 5) S 1 1.99998 -6.22700 6. CR ( 1) F 2 2.00000 -24.76436 7. CR ( 1)Cl 3 2.00000 -101.48827 8. CR ( 2)Cl 3 1.99999 -9.60367 9. CR ( 3)Cl 3 2.00000 -7.25801 10. CR ( 4)Cl 3 1.99999 -7.27078 11. CR ( 5)Cl 3 2.00000 -7.25810 12. CR ( 1)Cl 4 2.00000 -101.48827 13. CR ( 2)Cl 4 1.99999 -9.60367 14. CR ( 3)Cl 4 1.99999 -7.27078 15. CR ( 4)Cl 4 2.00000 -7.25801 16. CR ( 5)Cl 4 2.00000 -7.25810 17. CR ( 1) F 5 2.00000 -24.76436 18. CR ( 1)Cl 6 2.00000 -101.48827 19. CR ( 2)Cl 6 1.99999 -9.60367 20. CR ( 3)Cl 6 1.99999 -7.27078 21. CR ( 4)Cl 6 2.00000 -7.25801 22. CR ( 5)Cl 6 2.00000 -7.25810 28. LP ( 1) F 2 1.97699 -1.02597 55(v),58(v) 29. LP ( 2) F 2 1.96272 -0.46767 60(v),54(v),56(v),62(v) 30. LP ( 3) F 2 1.96272 -0.46767 53(v),59(v),118(r),116(r) 31. LP ( 1)Cl 3 1.98850 -0.78128 63(v) 32. LP ( 2)Cl 3 1.98353 -0.35841 61(v),54(v),56(v),62(v) 33. LP ( 3)Cl 3 1.97129 -0.35668 52(v),55(v),59(v),58(v) 34. LP ( 1)Cl 4 1.98850 -0.78128 56(v),62(v) 35. LP ( 2)Cl 4 1.98353 -0.35841 53(v),61(v),63(v),121(r) 36. LP ( 3)Cl 4 1.97129 -0.35668 52(v),55(v),60(v),58(v) 37. LP ( 1) F 5 1.97699 -1.02597 52(v),58(v) 38. LP ( 2) F 5 1.96272 -0.46767 60(v),54(v),56(v),62(v) 39. LP ( 3) F 5 1.96272 -0.46767 53(v),59(v),118(r),116(r) 40. LP ( 1)Cl 6 1.98850 -0.78128 54(v),62(v) 41. LP ( 2)Cl 6 1.98353 -0.35841 53(v),61(v),63(v),121(r) 42. LP ( 3)Cl 6 1.97129 -0.35668 52(v),55(v),60(v),58(v) 47. BD ( 1) S 1- F 2 1.89317 -0.78331 54(g),56(g),55(g),53(g) 66(g),64(g),96(v),75(g) 119(r) 48. BD ( 1) S 1-Cl 3 1.93455 -0.62265 53(g),57(g),52(g),55(g) 54(g),56(g),66(v),96(v) 116(r) 49. BD ( 1) S 1-Cl 4 1.81227 -0.52920 52(g),55(g),56(g),66(v) 96(v),54(g),64(g),53(g) 116(r),75(v),105(v),76(v) 124(r),117(r),121(r) 50. BD ( 1) S 1- F 5 1.89317 -0.78331 54(g),56(g),52(g),53(g) 96(g),64(g),66(v),105(g) 119(r) 51. BD ( 1) S 1-Cl 6 1.81227 -0.52920 52(g),55(g),54(g),66(v) 96(v),56(g),64(g),53(g) 116(r),75(v),105(v),76(v) 124(r),117(r),121(r) ------ non-Lewis ---------------------------------- 52. BD*( 1) S 1- F 2 0.32039 0.12575 53. BD*( 1) S 1-Cl 3 0.37888 -0.15549 54. BD*( 1) S 1-Cl 4 0.33046 -0.03972 55. BD*( 1) S 1- F 5 0.32039 0.12575 56. BD*( 1) S 1-Cl 6 0.33046 -0.03972 57. RY ( 1) S 1 0.09058 0.64851 58. RY ( 2) S 1 0.02260 0.41223 59. RY ( 3) S 1 0.01761 0.62676 60. RY ( 4) S 1 0.01761 0.62676 61. RY ( 5) S 1 0.01061 0.55775 62. RY ( 6) S 1 0.00956 0.51045 63. RY ( 7) S 1 0.00948 0.51058 64. RY ( 8) S 1 0.00127 1.00817 65. RY ( 9) S 1 0.00000 3.52544 66. RY ( 1) F 2 0.00496 2.18445 67. RY ( 2) F 2 0.00047 1.28556 68. RY ( 3) F 2 0.00047 1.28556 69. RY ( 4) F 2 0.00015 3.14773 70. RY ( 5) F 2 0.00010 1.84582 71. RY ( 6) F 2 0.00010 1.84582 72. RY ( 7) F 2 0.00007 1.81428 73. RY ( 8) F 2 0.00002 1.77569 74. RY ( 9) F 2 0.00001 1.42475 75. RY (10) F 2 0.00001 3.09199 76. RY ( 1)Cl 3 0.00515 0.59319 77. RY ( 2)Cl 3 0.00100 0.55765 78. RY ( 3)Cl 3 0.00100 0.72446 79. RY ( 4)Cl 3 0.00034 0.66248 80. RY ( 5)Cl 3 0.00027 0.80872 81. RY ( 6)Cl 3 0.00022 0.93907 82. RY ( 7)Cl 3 0.00007 0.46786 83. RY ( 8)Cl 3 0.00004 0.83225 84. RY ( 9)Cl 3 0.00003 1.02439 85. RY (10)Cl 3 0.00000 4.11623 86. RY ( 1)Cl 4 0.00515 0.59319 87. RY ( 2)Cl 4 0.00100 0.55765 88. RY ( 3)Cl 4 0.00100 0.72446 89. RY ( 4)Cl 4 0.00034 0.66248 90. RY ( 5)Cl 4 0.00027 0.80872 91. RY ( 6)Cl 4 0.00022 0.93907 92. RY ( 7)Cl 4 0.00007 0.46786 93. RY ( 8)Cl 4 0.00004 0.83225 94. RY ( 9)Cl 4 0.00003 1.02439 95. RY (10)Cl 4 0.00000 4.11623 96. RY ( 1) F 5 0.00496 2.18445 97. RY ( 2) F 5 0.00047 1.28556 98. RY ( 3) F 5 0.00047 1.28556 99. RY ( 4) F 5 0.00015 3.14773 100. RY ( 5) F 5 0.00010 1.84582 101. RY ( 6) F 5 0.00010 1.84582 102. RY ( 7) F 5 0.00007 1.81428 103. RY ( 8) F 5 0.00002 1.77569 104. RY ( 9) F 5 0.00001 1.42475 105. RY (10) F 5 0.00001 3.09199 106. RY ( 1)Cl 6 0.00515 0.59319 107. RY ( 2)Cl 6 0.00100 0.55765 108. RY ( 3)Cl 6 0.00100 0.72446 109. RY ( 4)Cl 6 0.00034 0.66248 110. RY ( 5)Cl 6 0.00027 0.80872 111. RY ( 6)Cl 6 0.00022 0.93907 112. RY ( 7)Cl 6 0.00007 0.46786 113. RY ( 8)Cl 6 0.00004 0.83225 114. RY ( 9)Cl 6 0.00003 1.02439 115. RY (10)Cl 6 0.00000 4.11623 ------------------------------- Total Lewis 82.98016 ( 97.7651%) Valence non-Lewis 1.68057 ( 1.9800%) Rydberg non-Lewis 0.21638 ( 0.2549%) ------------------------------- Total unit 1 84.87711 (100.0000%) Charge unit 1 0.12289 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 23. CR ( 1)Cl 7 2.00000 -101.48827 24. CR ( 2)Cl 7 1.99999 -9.60367 25. CR ( 3)Cl 7 2.00000 -7.25801 26. CR ( 4)Cl 7 1.99999 -7.27078 27. CR ( 5)Cl 7 2.00000 -7.25810 43. LP ( 1)Cl 7 1.98850 -0.78128 53(r),63(r),57(r),52(r) 55(r),54(r),56(r),64(r) 44. LP ( 2)Cl 7 1.98353 -0.35841 61(r),54(r),56(r),62(r) 91(r),111(r) 45. LP ( 3)Cl 7 1.97129 -0.35668 52(r),55(r),59(r),58(r) 46. LP ( 4)Cl 7 1.17234 -0.35919 53(r),57(r),54(r),56(r) 52(r),55(r),116(g),121(g) 124(g),122(g),63(r),86(r) 106(r),66(r),96(r),71(r) 101(r),90(r),110(r) ------ non-Lewis ---------------------------------- 116. RY ( 1)Cl 7 0.00429 0.59757 117. RY ( 2)Cl 7 0.00100 0.55765 118. RY ( 3)Cl 7 0.00100 0.72446 119. RY ( 4)Cl 7 0.00034 0.66248 120. RY ( 5)Cl 7 0.00027 0.80872 121. RY ( 6)Cl 7 0.00022 0.93800 122. RY ( 7)Cl 7 0.00007 0.46755 123. RY ( 8)Cl 7 0.00004 0.83225 124. RY ( 9)Cl 7 0.00003 1.02496 125. RY (10)Cl 7 0.00000 4.11599 ------------------------------- Total Lewis 17.11564 ( 99.9577%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00725 ( 0.0423%) ------------------------------- Total unit 2 17.12289 (100.0000%) Charge unit 2 -0.12289 $CHOOSE LONE 2 3 3 3 4 3 5 3 6 3 7 4 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 : 1599474 words of 99940911 available 0 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 1; restart with full density matrix 15 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 1 candidate reference structure(s) added by SR HBRES Initial loops searched 17 bonding pattern(s); 15 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 3.28 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 Delocalization list threshold set to 1.00 kcal/mol for reference 7 Delocalization list threshold set to 1.00 kcal/mol for reference 8 Delocalization list threshold set to 8.55 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 8.55 kcal/mol for reference 11 Delocalization list threshold set to 1.00 kcal/mol for reference 12 Delocalization list threshold set to 1.00 kcal/mol for reference 13 Delocalization list threshold set to 1.00 kcal/mol for reference 14 Delocalization list threshold set to 1.00 kcal/mol for reference 15 Reference 1: rho*=1.96041, f(w)=0.87194 converged after 35 iterations Reference 2: rho*=1.96041, f(w)=0.87194 converged after 35 iterations Reference 3: rho*=2.05759, f(w)=0.40406 converged after 16 iterations Reference 4: rho*=1.96041, f(w)=0.87194 converged after 35 iterations Reference 5: rho*=1.96041, f(w)=0.87194 converged after 35 iterations Reference 6: rho*=2.27202, f(w)=0.87088 converged after 194 iterations Warning: reference structure has lower weight than 14 of the secondaries Reference 7: rho*=1.96041, f(w)=0.87194 converged after 35 iterations Reference 8: rho*=2.27202, f(w)=0.87088 converged after 197 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.62708, f(w)=0.07534 converged after 17 iterations Reference 10: rho*=1.96041, f(w)=0.87194 converged after 35 iterations Reference 11: rho*=2.62708, f(w)=0.07534 converged after 17 iterations Reference 12: rho*=2.27202, f(w)=0.87088 converged after 195 iterations Warning: reference structure has lower weight than 30 of the secondaries Reference 13: rho*=1.96041, f(w)=0.87194 converged after 35 iterations Reference 14: rho*=1.96041, f(w)=0.87194 converged after 35 iterations Reference 15: rho*=2.27202, f(w)=0.87088 converged after 195 iterations Warning: reference structure has lower weight than 30 of the secondaries Multi-ref(14): D(W)=0.01605, F(W)=0.00341 converged after 212 iterations 1 reference structure has low weight (<35.0% of 1.7%); discarded Symmetry broken solution encountered; NRT restart 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 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Delocalization list threshold set to 1.00 kcal/mol for reference 7 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 1.00 kcal/mol for reference 13 Delocalization list threshold set to 1.00 kcal/mol for reference 14 Reference 1: rho*=1.96041, f(w)=0.87214 converged after 199 iterations Reference 2: rho*=1.96041, f(w)=0.87214 converged after 198 iterations Reference 4: rho*=1.96041, f(w)=0.87214 converged after 199 iterations Reference 5: rho*=1.96041, f(w)=0.87214 converged after 199 iterations Reference 7: rho*=1.96041, f(w)=0.87214 converged after 199 iterations Reference 10: rho*=1.96041, f(w)=0.87214 converged after 197 iterations Reference 13: rho*=1.96041, f(w)=0.87214 converged after 199 iterations Reference 14: rho*=1.96041, f(w)=0.87214 converged after 200 iterations Multi-ref(14): D(W)=0.01605, F(W)=0.00341 converged after 215 iterations Warning: NRT weights may not reflect the symmetry of the wavefunction fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.11149 1.96041 0.11340 0.87214 0.95003 0.95003 2 0.11149 1.96041 0.11340 0.87214 0.95003 0.95003 3 0.00000 2.05759 0.10453 0.40406 0.81947 0.81947 4 0.11149 1.96041 0.11340 0.87214 0.95003 0.95003 5 0.11149 1.96041 0.11340 0.87214 0.95003 0.95003 6 0.03604 2.27202 0.13755 0.87088 0.95414 0.95414 7 0.11149 1.96041 0.11340 0.87214 0.95003 0.95003 9 0.00000 2.62708 0.15930 0.07534 0.13005 0.13005 10 0.11149 1.96041 0.11340 0.87214 0.95003 0.95003 11 0.00000 2.62708 0.15930 0.07534 0.13005 0.13005 12 0.03604 2.27202 0.13755 0.87088 0.95414 0.95414 13 0.11149 1.96041 0.11340 0.87214 0.95003 0.95003 14 0.11149 1.96041 0.11340 0.87214 0.95003 0.95003 15 0.03604 2.27202 0.13755 0.87088 0.95414 0.95414 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 0 1 1 1 1 0 2. F 0 4 0 0 0 0 0 3. Cl 1 0 3 0 0 0 0 4. Cl 1 0 0 3 0 0 0 5. F 1 0 0 0 3 0 0 6. Cl 1 0 0 0 0 3 0 7. Cl 0 0 0 0 0 0 4 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 7.81 2* 7.16 S 1- F 2, ( S 1-Cl 4), ( S 1- F 5), S 1-Cl 7, ( F 2), Cl 4, F 5, (Cl 7) 3* 7.14 ( S 1- F 5), S 1-Cl 7, F 5, (Cl 7) 4* 6.89 ( S 1-Cl 4), S 1-Cl 7, Cl 4, (Cl 7) 5* 6.72 S 1- F 2, ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, ( F 2), F 5, Cl 6, (Cl 7) 6* 6.71 S 1- F 2, ( S 1- F 5), ( F 2), F 5 7* 6.63 S 1- F 2, ( S 1-Cl 3), ( S 1- F 5), S 1-Cl 7, ( F 2), Cl 3, F 5, (Cl 7) 8* 6.57 ( S 1-Cl 3), S 1-Cl 7, Cl 3, (Cl 7) 9* 6.34 ( S 1-Cl 6), S 1-Cl 7, Cl 6, (Cl 7) 10* 4.36 S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 4), S 1-Cl 7, ( F 2), Cl 3, Cl 4, (Cl 7) 11 4.26 S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 6), S 1-Cl 7, ( F 2), Cl 3, Cl 6, (Cl 7) 12* 4.18 S 1- F 2, ( S 1-Cl 6), ( F 2), Cl 6 13* 4.01 S 1- F 2, ( S 1-Cl 4), ( F 2), Cl 4 14*(2) 2.89 S 1- F 2, ( S 1-Cl 4), ( S 1-Cl 6), S 1-Cl 7, ( F 2), Cl 4, Cl 6, (Cl 7) 15*(2) 2.47 S 1- F 2, ( S 1-Cl 3), ( F 2), Cl 3 16 0.35 ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), S 1-Cl 7, S 1, Cl 4, F 5, (Cl 7) 17 0.35 ( S 1-Cl 4), ( S 1- F 5), S 1, Cl 4, F 5, (Cl 7) 18 0.34 ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1, Cl 4, Cl 6, (Cl 7) 19 0.32 ( S 1-Cl 4), ( S 1-Cl 6), S 1, Cl 6 20 0.31 ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1, Cl 4, F 5, (Cl 7) 21 0.30 ( S 1-Cl 3), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1, F 5, Cl 6, (Cl 7) 22 0.30 ( S 1- F 5), ( S 1-Cl 6), S 1, F 5, Cl 6, (Cl 7) 23 0.30 ( S 1-Cl 4), ( S 1- F 5), S 1, F 5 24 0.30 ( S 1- F 5), ( S 1-Cl 6), S 1, F 5 25 0.30 ( S 1-Cl 3), ( S 1- F 5), S 1, Cl 3 26 0.29 ( S 1-Cl 3), S 1- F 5, Cl 3, ( F 5) 27 0.29 ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 6), S 1-Cl 7, Cl 4, ( F 5), Cl 6, (Cl 7) 28 0.29 S 1- F 2, S 1- F 2, ( S 1-Cl 3), ( S 1- F 5), ( F 2), ( F 2), Cl 3, F 5 29 0.29 S 1- F 2, S 1- F 2, ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, ( F 2), ( F 2), Cl 4, F 5, Cl 6, (Cl 7) 30 0.28 ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), S 1-Cl 7, S 1, Cl 3, F 5, (Cl 7) 31 0.28 ( S 1-Cl 3), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1, Cl 3, F 5, (Cl 7) 32 0.27 S 1- F 2, ( S 1-Cl 3), ( S 1- F 5), ( S 1-Cl 6), S 1, ( F 2), F 5, Cl 6 33 0.26 S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), S 1, ( F 2), Cl 3, F 5 34 0.26 S 1- F 2, ( S 1-Cl 3), ( S 1- F 5), ( S 1-Cl 6), S 1, ( F 2), Cl 3, F 5 35 0.26 S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), S 1, ( F 2), Cl 4, F 5 36 0.25 ( S 1-Cl 4), ( S 1-Cl 6), S 1, Cl 4 37 0.25 S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1, ( F 2), Cl 4, F 5, Cl 6, (Cl 7) 38 0.25 S 1- F 2, ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1, ( F 2), Cl 4, F 5, Cl 6, (Cl 7) 39 0.21 S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), S 1, ( F 2), Cl 3, Cl 4, F 5, (Cl 7) 40 0.21 ( S 1-Cl 3), ( S 1-Cl 4), S 1, Cl 3 41 0.21 ( S 1-Cl 3), ( S 1-Cl 6), S 1, Cl 3 42 0.21 S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1, ( F 2), Cl 3, F 5, Cl 6, (Cl 7) 43 0.20 ( S 1-Cl 3), S 1-Cl 4, ( S 1- F 5), S 1-Cl 7, Cl 3, (Cl 4), F 5, (Cl 7) 44 0.20 ( S 1-Cl 3), ( S 1- F 5), S 1-Cl 6, S 1-Cl 7, Cl 3, F 5, (Cl 6), (Cl 7) 45 0.20 ( S 1-Cl 3), ( S 1- F 5), S 1-Cl 7, S 1-Cl 7, Cl 3, F 5, (Cl 7), (Cl 7) 46 0.20 S 1-Cl 3, ( S 1-Cl 4), ( S 1- F 5), S 1-Cl 7, (Cl 3), Cl 4, F 5, (Cl 7) 47 0.20 ( S 1-Cl 4), ( S 1- F 5), S 1-Cl 6, S 1-Cl 7, Cl 4, F 5, (Cl 6), (Cl 7) 48 0.20 ( S 1-Cl 4), ( S 1- F 5), S 1-Cl 7, S 1-Cl 7, Cl 4, F 5, (Cl 7), (Cl 7) 49 0.20 S 1-Cl 3, ( S 1- F 5), (Cl 3), F 5 50 0.20 S 1-Cl 4, ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, (Cl 4), F 5, Cl 6, (Cl 7) 51 0.20 S 1-Cl 3, ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, (Cl 3), F 5, Cl 6, (Cl 7) 52 0.20 ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1-Cl 7, F 5, Cl 6, (Cl 7), (Cl 7) 53 0.20 S 1-Cl 4, ( S 1- F 5), (Cl 4), F 5 54 0.20 ( S 1- F 5), S 1-Cl 6, F 5, (Cl 6) 55 0.19 S 1- F 2, ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1, ( F 2), F 5, Cl 6 56 0.18 S 1- F 2, ( S 1-Cl 3), ( S 1- F 5), ( S 1-Cl 6), S 1, ( F 2), Cl 3, F 5, Cl 6, (Cl 7) 57 0.18 ( S 1-Cl 3), ( S 1-Cl 4), S 1, Cl 3, Cl 4, (Cl 7) 58 0.17 ( S 1-Cl 3), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1, ( F 2), Cl 3, F 5, Cl 6, (Cl 7) 59 0.17 ( S 1-Cl 3), ( S 1- F 5), S 1, ( F 2), Cl 3, F 5 60 0.16 ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), S 1-Cl 7, S 1, ( F 2), Cl 3, Cl 4, F 5, (Cl 7) 61 0.16 ( S 1-Cl 3), ( S 1-Cl 4), ( S 1-Cl 6), S 1-Cl 7, S 1, Cl 4, Cl 6, (Cl 7) 62 0.16 ( S 1-Cl 4), ( S 1-Cl 6), S 1, Cl 4, Cl 6, (Cl 7) 63 0.16 ( S 1-Cl 3), ( S 1-Cl 4), S 1- F 5, S 1-Cl 7, Cl 3, Cl 4, ( F 5), (Cl 7) 64 0.16 ( S 1-Cl 4), S 1- F 5, Cl 4, ( F 5) 65 0.16 S 1- F 5, ( S 1-Cl 6), ( F 5), Cl 6 66 0.16 S 1- F 2, S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), S 1-Cl 7, ( F 2), ( F 2), Cl 3, Cl 4, F 5, (Cl 7) 67 0.16 S 1- F 2, S 1- F 2, ( S 1-Cl 4), ( S 1- F 5), ( F 2), ( F 2), Cl 4, F 5 68 0.16 S 1- F 2, S 1- F 2, ( S 1- F 5), ( S 1-Cl 6), ( F 2), ( F 2), F 5, Cl 6 69 0.16 S 1- F 2, ( S 1-Cl 3), ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, S 1, ( F 2), Cl 3, Cl 4, F 5, (Cl 7) 70 0.16 ( S 1-Cl 3), ( S 1-Cl 6), S 1, Cl 3, Cl 6, (Cl 7) 71 0.15 ( S 1-Cl 3), ( S 1-Cl 6), S 1, Cl 6 72 0.15 ( S 1-Cl 3), S 1- F 5, ( S 1-Cl 6), S 1-Cl 7, Cl 3, ( F 5), Cl 6, (Cl 7) 73 0.15 S 1- F 2, S 1- F 2, ( S 1-Cl 3), ( S 1- F 5), ( S 1-Cl 6), S 1-Cl 7, ( F 2), ( F 2), Cl 3, F 5, Cl 6, (Cl 7) 74 0.14 ( S 1-Cl 3), ( S 1-Cl 4), ( S 1-Cl 6), S 1-Cl 7, S 1, Cl 3, Cl 6, (Cl 7) 75 0.14 ( S 1-Cl 3), ( S 1- F 5), S 1, Cl 3, F 5, (Cl 7) 76 0.13 ( S 1-Cl 3), ( S 1-Cl 4), S 1, Cl 4 77 0.13 ( S 1- F 5), ( S 1-Cl 6), S 1, ( F 2), F 5, Cl 6 78 0.12 ( S 1-Cl 3), ( S 1- F 5), S 1, F 5 79 0.12 ( S 1-Cl 3), ( S 1-Cl 4), ( S 1-Cl 6), S 1-Cl 7, S 1, Cl 3, Cl 4, (Cl 7) 80 0.12 ( S 1-Cl 4), ( S 1- F 5), S 1, ( F 2), Cl 4, F 5 81 0.11 S 1- F 2, ( S 1-Cl 4), ( S 1- F 5), ( S 1-Cl 6), S 1, ( F 2), Cl 4, F 5 82-135 1.83 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0965 0.5580 0.6792 0.6664 0.5579 0.6791 0.6666 c --- 0.2248 0.5576 0.5312 0.2246 0.5575 0.5315 i --- 0.3332 0.1216 0.1352 0.3333 0.1216 0.1351 2. F t 0.5580 3.4332 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.2248 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3332 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.6792 0.0000 3.3008 0.0000 0.0000 0.0000 0.0000 c 0.5576 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.1216 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. Cl t 0.6664 0.0000 0.0000 3.3142 0.0000 0.0000 0.0000 c 0.5312 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.1352 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. F t 0.5579 0.0000 0.0000 0.0000 3.4333 0.0000 0.0000 c 0.2246 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.3333 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. Cl t 0.6791 0.0000 0.0000 0.0000 0.0000 3.3008 0.0000 c 0.5575 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1216 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. Cl t 0.6666 0.0000 0.0000 0.0000 0.0000 0.0000 3.3140 c 0.5315 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.8071 2.6271 1.1800 2. F 0.5580 0.2248 0.3332 3. Cl 0.6792 0.5576 0.1216 4. Cl 0.6664 0.5312 0.1352 5. F 0.5579 0.2246 0.3333 6. Cl 0.6791 0.5575 0.1216 7. Cl 0.6666 0.5315 0.1351 $NRTSTR STR ! Wgt = 7.81% LONE 2 4 3 3 4 3 5 3 6 3 7 4 END BOND S 1 3 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 7.16% LONE 2 3 3 3 4 4 5 4 6 3 7 3 END BOND S 1 2 S 1 3 S 1 6 S 1 7 END END STR ! Wgt = 7.14% LONE 2 4 3 3 4 3 5 4 6 3 7 3 END BOND S 1 3 S 1 4 S 1 6 S 1 7 END END STR ! Wgt = 6.89% LONE 2 4 3 3 4 4 5 3 6 3 7 3 END BOND S 1 3 S 1 5 S 1 6 S 1 7 END END STR ! Wgt = 6.72% LONE 2 3 3 3 4 3 5 4 6 4 7 3 END BOND S 1 2 S 1 3 S 1 4 S 1 7 END END STR ! Wgt = 6.71% LONE 2 3 3 3 4 3 5 4 6 3 7 4 END BOND S 1 2 S 1 3 S 1 4 S 1 6 END END STR ! Wgt = 6.63% LONE 2 3 3 4 4 3 5 4 6 3 7 3 END BOND S 1 2 S 1 4 S 1 6 S 1 7 END END STR ! Wgt = 6.57% LONE 2 4 3 4 4 3 5 3 6 3 7 3 END BOND S 1 4 S 1 5 S 1 6 S 1 7 END END STR ! Wgt = 6.34% LONE 2 4 3 3 4 3 5 3 6 4 7 3 END BOND S 1 3 S 1 4 S 1 5 S 1 7 END END STR ! Wgt = 4.36% LONE 2 3 3 4 4 4 5 3 6 3 7 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 END END STR ! Wgt = 4.18% LONE 2 3 3 3 4 3 5 3 6 4 7 4 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END STR ! Wgt = 4.01% LONE 2 3 3 3 4 4 5 3 6 3 7 4 END BOND S 1 2 S 1 3 S 1 5 S 1 6 END END STR ! Wgt = 2.89% LONE 2 3 3 3 4 4 5 3 6 4 7 3 END BOND S 1 2 S 1 3 S 1 5 S 1 7 END END STR ! Wgt = 2.47% LONE 2 3 3 4 4 3 5 3 6 3 7 4 END BOND S 1 2 S 1 4 S 1 5 S 1 6 END END $END Maximum scratch memory used by NBO was 2091344 words (15.96 MB) Maximum scratch memory used by G09NBO was 87850 words (0.67 MB) Read Unf file /scratch/webmo-13362/402324/Gau-7273.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SCl64F2 (trans) NAtoms= 7 NBasis= 125 NBsUse= 125 ICharg= 0 Multip= 1 NE= 102 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= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -2438.47297780 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\Cl4F2S1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\SCl64F2 (trans)\\0,1\S\F,1,1.634677\Cl,1,2.164611,2,90.\Cl,1,2.1646 11,2,90.,3,-90.,0\F,1,1.634677,3,90.,2,180.,0\Cl,1,2.164611,2,90.,3,90 .,0\Cl,1,2.164611,2,90.,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1G \HF=-2438.4729778\RMSD=5.421e-09\Dipole=0.,0.,0.\Quadrupole=0.715926,0 .715926,-1.431852,0.,0.,0.\PG=D04H [O(S1),C4(F1.F1),2C2'(Cl1.Cl1)]\\@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 7 minutes 16.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:05:34 2019.