Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402327/Gau-7420.inp" -scrdir="/scratch/webmo-13362/402327/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7421. 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; ------------------- SCl3F3 (meridional) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 2.13729 B2 1.62123 B3 1.62621 B4 2.13729 B5 1.62621 B6 2.15519 A1 88.17334 A2 89.98407 A3 88.17334 A4 89.98407 A5 91.82666 D1 -89.50051 D2 180. D3 89.50051 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 17 0 0.000000 0.000000 2.137292 3 9 0 1.620407 0.000000 0.051678 4 9 0 0.014177 1.626152 0.000452 5 17 0 0.136187 0.000000 -2.132949 6 9 0 0.014177 -1.626152 0.000452 7 17 0 -2.154100 0.000000 -0.068699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.137292 0.000000 3 F 1.621231 2.641118 0.000000 4 F 1.626214 2.685267 2.286257 0.000000 5 Cl 2.137292 4.272412 2.641118 2.685267 0.000000 6 F 1.626214 2.685267 2.286257 3.252304 2.685267 7 Cl 2.155195 3.083268 3.776426 2.711194 3.083268 6 7 6 F 0.000000 7 Cl 2.711194 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 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 16 0 0.000000 0.000000 -0.207187 2 17 0 0.000000 2.136206 -0.275315 3 9 0 0.000000 0.000000 -1.828418 4 9 0 -1.626152 0.000000 -0.221371 5 17 0 0.000000 -2.136206 -0.275315 6 9 0 1.626152 0.000000 -0.221371 7 17 0 0.000000 0.000000 1.948008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6557841 1.2043452 0.9646575 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.7001713090D+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 **** 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 53 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 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 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 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.9478343767 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 3.58D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 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 (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. 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) = -2078.12988688 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (B1) (B2) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58795-101.58504-101.58504 -89.26518 -24.76417 Alpha occ. eigenvalues -- -24.76417 -24.76399 -9.50627 -9.50371 -9.50370 Alpha occ. eigenvalues -- -8.27886 -7.27173 -7.26914 -7.26912 -7.25924 Alpha occ. eigenvalues -- -7.25923 -7.25666 -7.25666 -7.25663 -7.25663 Alpha occ. eigenvalues -- -6.24540 -6.24371 -6.24187 -1.31985 -1.26338 Alpha occ. eigenvalues -- -1.23654 -0.93830 -0.88165 -0.85161 -0.77032 Alpha occ. eigenvalues -- -0.63762 -0.61655 -0.59363 -0.52328 -0.50257 Alpha occ. eigenvalues -- -0.49048 -0.48236 -0.45049 -0.44206 -0.42923 Alpha occ. eigenvalues -- -0.40343 -0.37768 -0.36533 -0.35551 -0.35029 Alpha occ. eigenvalues -- -0.34739 -0.33000 Alpha virt. eigenvalues -- -0.19823 -0.09812 -0.02430 0.03924 0.28451 Alpha virt. eigenvalues -- 0.31287 0.32019 0.32120 0.35680 0.36924 Alpha virt. eigenvalues -- 0.39828 0.41054 0.42100 0.42706 0.44954 Alpha virt. eigenvalues -- 0.45393 0.49760 0.51447 0.51494 0.52721 Alpha virt. eigenvalues -- 0.52730 0.60064 0.63066 0.66459 0.76544 Alpha virt. eigenvalues -- 0.81756 0.82289 0.83129 0.83219 0.83386 Alpha virt. eigenvalues -- 0.84098 0.84950 0.85753 0.86851 0.90406 Alpha virt. eigenvalues -- 0.90866 0.91353 1.07967 1.10462 1.13428 Alpha virt. eigenvalues -- 1.13980 1.18641 1.21513 1.24299 1.24828 Alpha virt. eigenvalues -- 1.27165 1.37951 1.40198 1.49579 1.70601 Alpha virt. eigenvalues -- 1.74532 1.76879 1.77777 1.79057 1.79759 Alpha virt. eigenvalues -- 1.80366 1.86559 1.93868 1.96459 1.98396 Alpha virt. eigenvalues -- 1.99323 2.05258 2.07979 2.16226 2.44310 Alpha virt. eigenvalues -- 2.61215 2.84379 3.92942 4.03728 4.16519 Alpha virt. eigenvalues -- 4.22368 4.24981 5.09592 5.27474 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -101.58795-101.58504-101.58504 -89.26518 -24.76417 1 1 S 1S 0.00000 0.00000 0.00000 0.99613 0.00000 2 2S -0.00003 -0.00003 0.00000 0.01483 -0.00001 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 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5XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.67481 112 4S 0.00000 0.25162 113 4PX 0.00000 0.00000 0.28784 114 4PY 0.00000 0.00000 0.00000 0.30267 115 4PZ 0.16857 0.00000 0.00000 0.00000 0.12121 116 5XX 0.00000 -0.00342 0.00000 0.00000 0.00000 117 5YY 0.00000 -0.00406 0.00000 0.00000 0.00000 118 5ZZ 0.00000 -0.00262 0.00000 0.00000 0.00000 119 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5XX 0.00154 117 5YY 0.00045 0.00163 118 5ZZ -0.00044 -0.00045 0.00799 119 5XY 0.00000 0.00000 0.00000 0.00003 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00125 121 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 121 5YZ 0.00114 Gross orbital populations: 1 1 1 S 1S 1.99861 2 2S 1.99009 3 2PX 1.98748 4 2PY 1.98909 5 2PZ 1.98815 6 3S 1.36591 7 3PX 0.71390 8 3PY 0.92783 9 3PZ 0.81494 10 4S 0.27714 11 4PX 0.08520 12 4PY 0.24100 13 4PZ 0.15444 14 5XX 0.09609 15 5YY 0.10255 16 5ZZ 0.09536 17 5XY 0.05345 18 5XZ 0.06202 19 5YZ 0.04157 20 2 Cl 1S 1.99866 21 2S 1.98831 22 2PX 1.99263 23 2PY 1.98763 24 2PZ 1.99260 25 3S 1.49164 26 3PX 1.34713 27 3PY 0.88730 28 3PZ 1.34754 29 4S 0.52330 30 4PX 0.62666 31 4PY 0.25587 32 4PZ 0.62585 33 5XX -0.02280 34 5YY 0.01816 35 5ZZ -0.02232 36 5XY 0.00239 37 5XZ 0.00008 38 5YZ 0.00255 39 3 F 1S 1.99307 40 2S 0.95829 41 2PX 1.19130 42 2PY 1.19494 43 2PZ 0.89620 44 3S 0.97137 45 3PX 0.73998 46 3PY 0.74732 47 3PZ 0.54438 48 4XX 0.00638 49 4YY 0.00726 50 4ZZ 0.03996 51 4XY 0.00023 52 4XZ 0.00394 53 4YZ 0.00388 54 4 F 1S 1.99314 55 2S 0.95454 56 2PX 0.90166 57 2PY 1.19064 58 2PZ 1.18899 59 3S 0.98037 60 3PX 0.54637 61 3PY 0.74296 62 3PZ 0.74077 63 4XX 0.03912 64 4YY 0.00569 65 4ZZ 0.00523 66 4XY 0.00375 67 4XZ 0.00383 68 4YZ 0.00019 69 5 Cl 1S 1.99866 70 2S 1.98831 71 2PX 1.99263 72 2PY 1.98763 73 2PZ 1.99260 74 3S 1.49164 75 3PX 1.34713 76 3PY 0.88730 77 3PZ 1.34754 78 4S 0.52330 79 4PX 0.62666 80 4PY 0.25587 81 4PZ 0.62585 82 5XX -0.02280 83 5YY 0.01816 84 5ZZ -0.02232 85 5XY 0.00239 86 5XZ 0.00008 87 5YZ 0.00255 88 6 F 1S 1.99314 89 2S 0.95454 90 2PX 0.90166 91 2PY 1.19064 92 2PZ 1.18899 93 3S 0.98037 94 3PX 0.54637 95 3PY 0.74296 96 3PZ 0.74077 97 4XX 0.03912 98 4YY 0.00569 99 4ZZ 0.00523 100 4XY 0.00375 101 4XZ 0.00383 102 4YZ 0.00019 103 7 Cl 1S 1.99866 104 2S 1.98828 105 2PX 1.99262 106 2PY 1.99257 107 2PZ 1.98766 108 3S 1.49231 109 3PX 1.34540 110 3PY 1.34680 111 3PZ 0.87932 112 4S 0.52119 113 4PX 0.62638 114 4PY 0.62398 115 4PZ 0.26472 116 5XX -0.02346 117 5YY -0.02253 118 5ZZ 0.01709 119 5XY 0.00008 120 5XZ 0.00225 121 5YZ 0.00243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.036445 0.211299 0.138949 0.100366 0.211299 0.100366 2 Cl 0.211299 16.999254 -0.032775 -0.028280 0.004395 -0.028280 3 F 0.138949 -0.032775 9.265358 -0.021150 -0.032775 -0.021150 4 F 0.100366 -0.028280 -0.021150 9.294868 -0.028280 0.000997 5 Cl 0.211299 0.004395 -0.032775 -0.028280 16.999254 -0.028280 6 F 0.100366 -0.028280 -0.021150 0.000997 -0.028280 9.294868 7 Cl 0.186105 -0.082431 0.002056 -0.021249 -0.082431 -0.021249 7 1 S 0.186105 2 Cl -0.082431 3 F 0.002056 4 F -0.021249 5 Cl -0.082431 6 F -0.021249 7 Cl 17.054939 Mulliken charges: 1 1 S 1.015171 2 Cl -0.043184 3 F -0.298514 4 F -0.297274 5 Cl -0.043184 6 F -0.297274 7 Cl -0.035742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.015171 2 Cl -0.043184 3 F -0.298514 4 F -0.297274 5 Cl -0.043184 6 F -0.297274 7 Cl -0.035742 Electronic spatial extent (au): = 1221.9882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2825 Tot= 0.2825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6172 YY= -63.5899 ZZ= -65.2523 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4641 YY= 1.5633 ZZ= -0.0992 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.4977 XYY= 0.0000 XXY= 0.0000 XXZ= -4.4282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1714 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.9339 YYYY= -680.3924 ZZZZ= -431.5531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -161.8644 XXZZ= -112.3481 YYZZ= -204.1542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.909478343767D+02 E-N=-6.519181459744D+03 KE= 2.070746052524D+03 Symmetry A1 KE= 1.282307369785D+03 Symmetry A2 KE= 5.215508404347D+01 Symmetry B1 KE= 2.274445100133D+02 Symmetry B2 KE= 5.088390886828D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.587946 136.906822 2 (A1)--O -101.585035 136.906778 3 (B2)--O -101.585035 136.906787 4 (A1)--O -89.265182 120.982899 5 (A1)--O -24.764169 37.083128 6 (B1)--O -24.764168 37.076388 7 (A1)--O -24.763993 37.079020 8 (A1)--O -9.506268 21.545650 9 (B2)--O -9.503707 21.545400 10 (A1)--O -9.503701 21.545262 11 (A1)--O -8.278860 18.537774 12 (A1)--O -7.271735 20.533273 13 (A1)--O -7.269136 20.530734 14 (B2)--O -7.269121 20.533152 15 (B1)--O -7.259241 20.553582 16 (B2)--O -7.259227 20.552093 17 (B1)--O -7.256657 20.553227 18 (A2)--O -7.256656 20.553357 19 (B2)--O -7.256632 20.552601 20 (A1)--O -7.256632 20.552732 21 (B1)--O -6.245399 17.520710 22 (A1)--O -6.243711 17.525663 23 (B2)--O -6.241869 17.533055 24 (A1)--O -1.319847 3.309988 25 (B1)--O -1.263384 3.716658 26 (A1)--O -1.236535 3.912496 27 (A1)--O -0.938296 3.076432 28 (B2)--O -0.881649 2.889361 29 (A1)--O -0.851611 3.221711 30 (A1)--O -0.770322 3.543674 31 (B1)--O -0.637618 3.078224 32 (A1)--O -0.616550 2.922843 33 (B2)--O -0.593626 2.628694 34 (B1)--O -0.523279 2.833666 35 (A2)--O -0.502565 2.855956 36 (A1)--O -0.490477 3.122155 37 (B2)--O -0.482362 2.979395 38 (A1)--O -0.450490 3.187876 39 (B1)--O -0.442055 3.403697 40 (B2)--O -0.429235 3.092448 41 (A1)--O -0.403434 2.686662 42 (B2)--O -0.377684 2.531222 43 (B1)--O -0.365333 2.450037 44 (A1)--O -0.355509 2.440114 45 (B1)--O -0.350287 2.536065 46 (A2)--O -0.347392 2.668230 47 (B2)--O -0.330003 2.675337 48 (A1)--V -0.198227 3.735448 49 (B2)--V -0.098116 3.352161 50 (A1)--V -0.024298 4.017583 51 (B1)--V 0.039238 4.149929 52 (A1)--V 0.284507 2.166795 53 (B2)--V 0.312870 2.463132 54 (B1)--V 0.320187 2.508585 55 (A1)--V 0.321196 2.422807 56 (A1)--V 0.356798 2.120909 57 (B2)--V 0.369241 2.832245 58 (A1)--V 0.398278 2.346258 59 (A2)--V 0.410539 3.050396 60 (B1)--V 0.421003 2.589081 61 (B2)--V 0.427057 2.549750 62 (A1)--V 0.449543 2.397861 63 (B1)--V 0.453931 2.898340 64 (B2)--V 0.497601 2.443806 65 (B1)--V 0.514472 2.586334 66 (A2)--V 0.514943 2.327611 67 (A1)--V 0.527215 2.563120 68 (B2)--V 0.527304 2.531569 69 (A1)--V 0.600637 2.857258 70 (A1)--V 0.630657 3.174603 71 (B2)--V 0.664589 2.805917 72 (A1)--V 0.765442 2.972047 73 (B1)--V 0.817557 2.666204 74 (B2)--V 0.822891 2.708929 75 (A2)--V 0.831294 2.626502 76 (A2)--V 0.832190 2.627733 77 (B1)--V 0.833861 2.629488 78 (A1)--V 0.840984 2.769727 79 (A2)--V 0.849497 2.671065 80 (A1)--V 0.857534 2.812217 81 (B2)--V 0.868513 2.718219 82 (A1)--V 0.904055 2.924177 83 (B2)--V 0.908663 3.003654 84 (B1)--V 0.913528 2.889363 85 (A1)--V 1.079668 3.735274 86 (B1)--V 1.104620 4.128067 87 (A1)--V 1.134282 4.223834 88 (B2)--V 1.139799 3.140198 89 (A1)--V 1.186412 3.129018 90 (A1)--V 1.215127 3.402674 91 (B2)--V 1.242993 4.476691 92 (B1)--V 1.248281 4.149830 93 (A2)--V 1.271648 4.412238 94 (B1)--V 1.379507 4.218692 95 (A1)--V 1.401984 4.201097 96 (B2)--V 1.495791 4.120440 97 (A1)--V 1.706006 3.289396 98 (A2)--V 1.745321 2.776581 99 (B1)--V 1.768795 2.872087 100 (B2)--V 1.777774 2.916864 101 (A1)--V 1.790572 3.276665 102 (B2)--V 1.797587 2.931546 103 (A2)--V 1.803664 2.841452 104 (A1)--V 1.865587 3.128272 105 (A1)--V 1.938676 3.363779 106 (B1)--V 1.964591 3.531073 107 (A2)--V 1.983956 3.330702 108 (B1)--V 1.993229 3.336185 109 (B2)--V 2.052580 3.812120 110 (B1)--V 2.079795 3.772065 111 (A1)--V 2.162265 4.124415 112 (B1)--V 2.443099 5.993229 113 (A1)--V 2.612150 6.321478 114 (A1)--V 2.843785 6.151222 115 (A1)--V 3.929420 11.760171 116 (A1)--V 4.037276 12.027696 117 (A1)--V 4.165195 14.593497 118 (B2)--V 4.223680 14.889653 119 (A1)--V 4.249808 14.788564 120 (B1)--V 5.095925 14.355472 121 (A1)--V 5.274737 14.741668 Total kinetic energy from orbitals= 2.070746052524D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402327/Gau-7421.EIn" output file "/scratch/webmo-13362/402327/Gau-7421.EOu" message file "/scratch/webmo-13362/402327/Gau-7421.EMs" fchk file "/scratch/webmo-13362/402327/Gau-7421.EFC" mat. el file "/scratch/webmo-13362/402327/Gau-7421.EUF" Writing Wrt12E file "/scratch/webmo-13362/402327/Gau-7421.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 7381 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: SCl3F3 (meridional) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.74822 2 S 1 s Cor( 2s) 1.99998 -8.79545 3 S 1 s Val( 3s) 1.37325 -0.71842 4 S 1 s Ryd( 4s) 0.00439 0.83197 5 S 1 s Ryd( 5s) 0.00006 3.85359 6 S 1 px Cor( 2p) 1.99999 -6.24530 7 S 1 px Val( 3p) 0.66195 -0.25180 8 S 1 px Ryd( 4p) 0.02044 0.41309 9 S 1 py Cor( 2p) 1.99999 -6.24177 10 S 1 py Val( 3p) 1.10139 -0.40422 11 S 1 py Ryd( 4p) 0.00957 0.51233 12 S 1 pz Cor( 2p) 1.99998 -6.24364 13 S 1 pz Val( 3p) 0.87263 -0.32641 14 S 1 pz Ryd( 4p) 0.01534 0.45259 15 S 1 dxy Ryd( 3d) 0.01875 0.62085 16 S 1 dxz Ryd( 3d) 0.02098 0.65372 17 S 1 dyz Ryd( 3d) 0.01561 0.59246 18 S 1 dx2y2 Ryd( 3d) 0.04723 0.87202 19 S 1 dz2 Ryd( 3d) 0.04433 0.85649 20 Cl 2 s Cor( 1s) 2.00000 -101.49999 21 Cl 2 s Cor( 2s) 1.99999 -9.58848 22 Cl 2 s Val( 3s) 1.93417 -0.80180 23 Cl 2 s Ryd( 4s) 0.00202 0.61195 24 Cl 2 s Ryd( 5s) 0.00002 4.21079 25 Cl 2 px Cor( 2p) 2.00000 -7.25663 26 Cl 2 px Val( 3p) 1.97126 -0.35626 27 Cl 2 px Ryd( 4p) 0.00073 0.48470 28 Cl 2 py Cor( 2p) 1.99999 -7.26909 29 Cl 2 py Val( 3p) 1.23437 -0.34293 30 Cl 2 py Ryd( 4p) 0.00182 0.52207 31 Cl 2 pz Cor( 2p) 2.00000 -7.25663 32 Cl 2 pz Val( 3p) 1.97505 -0.35715 33 Cl 2 pz Ryd( 4p) 0.00087 0.48804 34 Cl 2 dxy Ryd( 3d) 0.00139 0.91157 35 Cl 2 dxz Ryd( 3d) 0.00004 0.83226 36 Cl 2 dyz Ryd( 3d) 0.00137 0.89841 37 Cl 2 dx2y2 Ryd( 3d) 0.00465 0.99055 38 Cl 2 dz2 Ryd( 3d) 0.00168 0.89457 39 F 3 s Cor( 1s) 2.00000 -24.76396 40 F 3 s Val( 2s) 1.91415 -1.13825 41 F 3 s Ryd( 3s) 0.00343 1.97188 42 F 3 s Ryd( 4s) 0.00021 3.73341 43 F 3 px Val( 2p) 1.95603 -0.46417 44 F 3 px Ryd( 3p) 0.00059 1.34088 45 F 3 py Val( 2p) 1.96638 -0.46670 46 F 3 py Ryd( 3p) 0.00045 1.31235 47 F 3 pz Val( 2p) 1.61406 -0.48815 48 F 3 pz Ryd( 3p) 0.00047 2.08038 49 F 3 dxy Ryd( 3d) 0.00005 1.77720 50 F 3 dxz Ryd( 3d) 0.00245 1.84960 51 F 3 dyz Ryd( 3d) 0.00250 1.85199 52 F 3 dx2y2 Ryd( 3d) 0.00009 1.82045 53 F 3 dz2 Ryd( 3d) 0.00378 2.24124 54 F 4 s Cor( 1s) 2.00000 -24.76414 55 F 4 s Val( 2s) 1.91469 -1.13931 56 F 4 s Ryd( 3s) 0.00296 1.93426 57 F 4 s Ryd( 4s) 0.00015 3.86851 58 F 4 px Val( 2p) 1.62026 -0.48877 59 F 4 px Ryd( 3p) 0.00047 1.94595 60 F 4 py Val( 2p) 1.96230 -0.46684 61 F 4 py Ryd( 3p) 0.00039 1.31165 62 F 4 pz Val( 2p) 1.95726 -0.46560 63 F 4 pz Ryd( 3p) 0.00046 1.32693 64 F 4 dxy Ryd( 3d) 0.00238 1.84765 65 F 4 dxz Ryd( 3d) 0.00237 1.84570 66 F 4 dyz Ryd( 3d) 0.00004 1.77596 67 F 4 dx2y2 Ryd( 3d) 0.00263 2.14129 68 F 4 dz2 Ryd( 3d) 0.00096 1.92156 69 Cl 5 s Cor( 1s) 2.00000 -101.49999 70 Cl 5 s Cor( 2s) 1.99999 -9.58848 71 Cl 5 s Val( 3s) 1.93417 -0.80180 72 Cl 5 s Ryd( 4s) 0.00202 0.61195 73 Cl 5 s Ryd( 5s) 0.00002 4.21079 74 Cl 5 px Cor( 2p) 2.00000 -7.25663 75 Cl 5 px Val( 3p) 1.97126 -0.35626 76 Cl 5 px Ryd( 4p) 0.00073 0.48470 77 Cl 5 py Cor( 2p) 1.99999 -7.26909 78 Cl 5 py Val( 3p) 1.23437 -0.34293 79 Cl 5 py Ryd( 4p) 0.00182 0.52207 80 Cl 5 pz Cor( 2p) 2.00000 -7.25663 81 Cl 5 pz Val( 3p) 1.97505 -0.35715 82 Cl 5 pz Ryd( 4p) 0.00087 0.48804 83 Cl 5 dxy Ryd( 3d) 0.00139 0.91157 84 Cl 5 dxz Ryd( 3d) 0.00004 0.83226 85 Cl 5 dyz Ryd( 3d) 0.00137 0.89841 86 Cl 5 dx2y2 Ryd( 3d) 0.00465 0.99055 87 Cl 5 dz2 Ryd( 3d) 0.00168 0.89457 88 F 6 s Cor( 1s) 2.00000 -24.76414 89 F 6 s Val( 2s) 1.91469 -1.13931 90 F 6 s Ryd( 3s) 0.00296 1.93426 91 F 6 s Ryd( 4s) 0.00015 3.86851 92 F 6 px Val( 2p) 1.62026 -0.48877 93 F 6 px Ryd( 3p) 0.00047 1.94595 94 F 6 py Val( 2p) 1.96230 -0.46684 95 F 6 py Ryd( 3p) 0.00039 1.31165 96 F 6 pz Val( 2p) 1.95726 -0.46560 97 F 6 pz Ryd( 3p) 0.00046 1.32693 98 F 6 dxy Ryd( 3d) 0.00238 1.84765 99 F 6 dxz Ryd( 3d) 0.00237 1.84570 100 F 6 dyz Ryd( 3d) 0.00004 1.77596 101 F 6 dx2y2 Ryd( 3d) 0.00263 2.14129 102 F 6 dz2 Ryd( 3d) 0.00096 1.92156 103 Cl 7 s Cor( 1s) 2.00000 -101.47139 104 Cl 7 s Cor( 2s) 1.99999 -9.62253 105 Cl 7 s Val( 3s) 1.93750 -0.80474 106 Cl 7 s Ryd( 4s) 0.00187 0.63658 107 Cl 7 s Ryd( 5s) 0.00002 4.19996 108 Cl 7 px Cor( 2p) 2.00000 -7.25922 109 Cl 7 px Val( 3p) 1.97094 -0.35803 110 Cl 7 px Ryd( 4p) 0.00059 0.48190 111 Cl 7 py Cor( 2p) 2.00000 -7.25920 112 Cl 7 py Val( 3p) 1.98021 -0.35986 113 Cl 7 py Ryd( 4p) 0.00071 0.48767 114 Cl 7 pz Cor( 2p) 1.99999 -7.27172 115 Cl 7 pz Val( 3p) 1.23394 -0.34484 116 Cl 7 pz Ryd( 4p) 0.00179 0.52724 117 Cl 7 dxy Ryd( 3d) 0.00003 0.83056 118 Cl 7 dxz Ryd( 3d) 0.00130 0.91016 119 Cl 7 dyz Ryd( 3d) 0.00122 0.89100 120 Cl 7 dx2y2 Ryd( 3d) 0.00015 0.83978 121 Cl 7 dz2 Ryd( 3d) 0.00580 1.00228 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 1.79413 9.99994 4.00922 0.19671 14.20587 Cl 2 -0.12941 9.99998 7.11485 0.01458 17.12941 F 3 -0.46464 2.00000 7.45063 0.01401 9.46464 F 4 -0.46731 2.00000 7.45451 0.01280 9.46731 Cl 5 -0.12941 9.99998 7.11485 0.01458 17.12941 F 6 -0.46731 2.00000 7.45451 0.01280 9.46731 Cl 7 -0.13605 9.99998 7.12259 0.01348 17.13605 ==================================================================== * Total * 0.00000 45.99987 47.72116 0.27897 94.00000 Natural Population --------------------------------------------------------- Core 45.99987 ( 99.9997% of 46) Valence 47.72116 ( 99.4191% of 48) Natural Minimal Basis 93.72103 ( 99.7032% of 94) Natural Rydberg Basis 0.27897 ( 0.2968% of 94) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.37)3p( 2.64)3d( 0.15)4p( 0.05) Cl 2 [core]3s( 1.93)3p( 5.18)3d( 0.01) F 3 [core]2s( 1.91)2p( 5.54)3d( 0.01) F 4 [core]2s( 1.91)2p( 5.54)3d( 0.01) Cl 5 [core]3s( 1.93)3p( 5.18)3d( 0.01) F 6 [core]2s( 1.91)2p( 5.54)3d( 0.01) Cl 7 [core]3s( 1.94)3p( 5.19)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 90.17720 3.82280 23 1 0 23 5 6 2 2 1.89 90.84775 3.15225 23 3 0 21 3 6 3 2 1.82 92.13201 1.86799 23 5 0 19 1 6 4 2 1.70 92.13201 1.86799 23 5 0 19 1 6 5 2 1.64 92.13201 1.86799 23 5 0 19 1 6 6 2 1.55 92.04377 1.95623 23 4 0 20 0 5 7 2 1.54 92.00176 1.99824 23 3 0 21 0 5 8 2 1.46 92.00176 1.99824 23 3 0 21 0 5 9 2 1.41 90.91592 3.08408 23 3 0 21 0 5 10 2 1.82 92.13201 1.86799 23 5 0 19 1 6 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 45.99987 (100.000% of 46) Valence Lewis 46.13214 ( 96.109% of 48) ================== ============================= Total Lewis 92.13201 ( 98.013% of 94) ----------------------------------------------------- Valence non-Lewis 1.62445 ( 1.728% of 94) Rydberg non-Lewis 0.24354 ( 0.259% of 94) ================== ============================= Total non-Lewis 1.86799 ( 1.987% of 94) ------------------------------------------------------- (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. (1.99999) 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. (1.99999) 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)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) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (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 14. (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 15. (2.00000) 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 16. (1.99999) 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 17. (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 18. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (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 20. (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 21. (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 22. (2.00000) 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 23. (1.99999) 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 24. (1.98983) LP ( 1)Cl 2 s( 92.69%)p 0.08( 7.31%)d 0.00( 0.00%) 0.0000 0.0000 0.9628 0.0021 0.0005 0.0000 0.0000 0.0000 0.0000 0.2634 -0.0042 0.0000 0.0606 0.0004 0.0000 0.0000 -0.0012 -0.0001 0.0002 25. (1.97679) LP ( 2)Cl 2 s( 0.45%)p99.99( 99.51%)d 0.08( 0.04%) 0.0000 0.0000 0.0672 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0162 0.0001 0.0000 -0.9974 -0.0097 0.0000 0.0000 0.0188 -0.0012 -0.0022 26. (1.97207) LP ( 3)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 0.9998 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0191 0.0012 0.0000 0.0000 0.0000 27. (1.98420) LP ( 1) F 3 s( 84.03%)p 0.19( 15.97%)d 0.00( 0.00%) 0.0000 0.9167 -0.0029 0.0005 0.0000 0.0000 0.0000 0.0000 -0.3996 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0056 28. (1.96878) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0029 0.0000 0.0000 0.0000 0.0000 0.0348 0.0000 0.0000 29. (1.95832) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0341 0.0000 0.0000 0.0000 30. (1.97933) LP ( 1) F 4 s( 84.42%)p 0.18( 15.58%)d 0.00( 0.00%) 0.0000 0.9188 -0.0039 0.0000 -0.3909 0.0055 0.0000 0.0000 0.0545 0.0000 0.0000 0.0018 0.0000 -0.0043 0.0025 31. (1.96458) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0016 0.0000 0.0000 0.0340 0.0000 0.0007 0.0000 0.0000 32. (1.95947) LP ( 3) F 4 s( 0.29%)p99.99( 99.60%)d 0.40( 0.11%) 0.0000 0.0536 0.0009 0.0003 -0.0134 0.0004 0.0000 0.0000 -0.9979 0.0005 0.0000 -0.0337 0.0000 0.0003 -0.0010 33. (1.98983) LP ( 1)Cl 5 s( 92.69%)p 0.08( 7.31%)d 0.00( 0.00%) 0.0000 0.0000 0.9628 0.0021 0.0005 0.0000 0.0000 0.0000 0.0000 -0.2634 0.0042 0.0000 0.0606 0.0004 0.0000 0.0000 0.0012 -0.0001 0.0002 34. (1.97679) LP ( 2)Cl 5 s( 0.45%)p99.99( 99.51%)d 0.08( 0.04%) 0.0000 0.0000 0.0672 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0001 0.0000 -0.9974 -0.0097 0.0000 0.0000 -0.0188 -0.0012 -0.0022 35. (1.97207) LP ( 3)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 0.9998 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.0012 0.0000 0.0000 0.0000 36. (1.97933) LP ( 1) F 6 s( 84.42%)p 0.18( 15.58%)d 0.00( 0.00%) 0.0000 0.9188 -0.0039 0.0000 0.3909 -0.0055 0.0000 0.0000 0.0545 0.0000 0.0000 -0.0018 0.0000 -0.0043 0.0025 37. (1.96458) LP ( 2) F 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0016 0.0000 0.0000 -0.0340 0.0000 0.0007 0.0000 0.0000 38. (1.95947) LP ( 3) F 6 s( 0.29%)p99.99( 99.60%)d 0.40( 0.11%) 0.0000 0.0536 0.0009 0.0003 0.0134 -0.0004 0.0000 0.0000 -0.9979 0.0005 0.0000 0.0337 0.0000 0.0003 -0.0010 39. (1.98561) LP ( 1)Cl 7 s( 93.99%)p 0.06( 6.01%)d 0.00( 0.00%) 0.0000 0.0000 0.9695 0.0012 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2452 -0.0044 0.0000 0.0000 0.0000 -0.0003 0.0017 40. (1.98107) 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 0.0000 0.0000 0.0000 0.9998 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0000 0.0000 41. (1.97167) LP ( 3)Cl 7 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 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 42. (1.19210) LP ( 4)Cl 7 s( 5.99%)p15.63( 93.55%)d 0.08( 0.46%) 0.0000 0.0000 0.2445 -0.0082 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9669 0.0226 0.0000 0.0000 0.0000 0.0001 0.0681 43. (1.82661) BD ( 1) S 1-Cl 2 ( 42.41%) 0.6512* S 1 s( 24.27%)p 2.16( 52.36%)d 0.96( 23.37%) 0.0000 0.0000 0.4863 0.0783 -0.0103 0.0000 0.0000 0.0000 0.0000 0.7071 0.0043 0.0000 0.1536 -0.0007 0.0000 0.0000 0.0006 -0.4816 -0.0423 ( 57.59%) 0.7589*Cl 2 s( 6.88%)p13.44( 92.54%)d 0.08( 0.58%) 0.0000 0.0000 0.2609 -0.0274 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.9607 0.0370 0.0000 0.0332 0.0022 0.0000 0.0000 -0.0066 -0.0659 -0.0377 44. (1.96450) BD ( 1) S 1- F 3 ( 26.37%) 0.5135* S 1 s( 9.30%)p 9.42( 87.63%)d 0.33( 3.07%) 0.0000 0.0000 0.3027 -0.0373 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9346 -0.0536 0.0000 0.0000 0.0000 -0.0138 0.1745 ( 73.63%) 0.8581* F 3 s( 15.95%)p 5.25( 83.81%)d 0.02( 0.24%) 0.0000 0.3994 -0.0046 -0.0008 0.0000 0.0000 0.0000 0.0000 0.9155 -0.0028 0.0000 0.0000 0.0000 -0.0009 0.0490 45. (1.89427) BD ( 1) S 1- F 4 ( 21.14%) 0.4598* S 1 s( 22.19%)p 2.33( 51.72%)d 1.18( 26.10%) 0.0000 0.0000 0.4643 -0.0784 0.0116 0.0000 -0.7057 -0.0444 0.0000 0.0000 0.0000 0.0000 0.1310 0.0044 0.0000 -0.0014 0.0000 0.5046 -0.0797 ( 78.86%) 0.8880* F 4 s( 15.27%)p 5.53( 84.50%)d 0.02( 0.23%) 0.0000 0.3908 -0.0034 -0.0002 0.9192 -0.0040 0.0000 0.0000 0.0087 0.0008 0.0000 0.0014 0.0000 0.0412 -0.0243 46. (1.82661) BD ( 1) S 1-Cl 5 ( 42.41%) 0.6512* S 1 s( 24.27%)p 2.16( 52.36%)d 0.96( 23.37%) 0.0000 0.0000 0.4863 0.0783 -0.0103 0.0000 0.0000 0.0000 0.0000 -0.7071 -0.0043 0.0000 0.1536 -0.0007 0.0000 0.0000 -0.0006 -0.4816 -0.0423 ( 57.59%) 0.7589*Cl 5 s( 6.88%)p13.44( 92.54%)d 0.08( 0.58%) 0.0000 0.0000 0.2609 -0.0274 -0.0029 0.0000 0.0000 0.0000 0.0000 0.9607 -0.0370 0.0000 0.0332 0.0022 0.0000 0.0000 0.0066 -0.0659 -0.0377 47. (1.89427) BD ( 1) S 1- F 6 ( 21.14%) 0.4598* S 1 s( 22.19%)p 2.33( 51.72%)d 1.18( 26.10%) 0.0000 0.0000 0.4643 -0.0784 0.0116 0.0000 0.7057 0.0444 0.0000 0.0000 0.0000 0.0000 0.1310 0.0044 0.0000 0.0014 0.0000 0.5046 -0.0797 ( 78.86%) 0.8880* F 6 s( 15.27%)p 5.53( 84.50%)d 0.02( 0.23%) 0.0000 0.3908 -0.0034 -0.0002 -0.9192 0.0040 0.0000 0.0000 0.0087 0.0008 0.0000 -0.0014 0.0000 0.0412 -0.0243 ---------------- non-Lewis ---------------------------------------------------- 48. (0.31241) BD*( 1) S 1-Cl 2 ( 57.59%) 0.7589* S 1 s( 24.27%)p 2.16( 52.36%)d 0.96( 23.37%) 0.0000 0.0000 0.4863 0.0783 -0.0103 0.0000 0.0000 0.0000 0.0000 0.7071 0.0043 0.0000 0.1536 -0.0007 0.0000 0.0000 0.0006 -0.4816 -0.0423 ( 42.41%) -0.6512*Cl 2 s( 6.88%)p13.44( 92.54%)d 0.08( 0.58%) 0.0000 0.0000 0.2609 -0.0274 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.9607 0.0370 0.0000 0.0332 0.0022 0.0000 0.0000 -0.0066 -0.0659 -0.0377 49. (0.38345) BD*( 1) S 1- F 3 ( 73.63%) 0.8581* S 1 s( 9.30%)p 9.42( 87.63%)d 0.33( 3.07%) 0.0000 0.0000 0.3027 -0.0373 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9346 -0.0536 0.0000 0.0000 0.0000 -0.0138 0.1745 ( 26.37%) -0.5135* F 3 s( 15.95%)p 5.25( 83.81%)d 0.02( 0.24%) 0.0000 0.3994 -0.0046 -0.0008 0.0000 0.0000 0.0000 0.0000 0.9155 -0.0028 0.0000 0.0000 0.0000 -0.0009 0.0490 50. (0.30809) BD*( 1) S 1- F 4 ( 78.86%) 0.8880* S 1 s( 22.19%)p 2.33( 51.72%)d 1.18( 26.10%) 0.0000 0.0000 0.4643 -0.0784 0.0116 0.0000 -0.7057 -0.0444 0.0000 0.0000 0.0000 0.0000 0.1310 0.0044 0.0000 -0.0014 0.0000 0.5046 -0.0797 ( 21.14%) -0.4598* F 4 s( 15.27%)p 5.53( 84.50%)d 0.02( 0.23%) 0.0000 0.3908 -0.0034 -0.0002 0.9192 -0.0040 0.0000 0.0000 0.0087 0.0008 0.0000 0.0014 0.0000 0.0412 -0.0243 51. (0.31241) BD*( 1) S 1-Cl 5 ( 57.59%) 0.7589* S 1 s( 24.27%)p 2.16( 52.36%)d 0.96( 23.37%) 0.0000 0.0000 0.4863 0.0783 -0.0103 0.0000 0.0000 0.0000 0.0000 -0.7071 -0.0043 0.0000 0.1536 -0.0007 0.0000 0.0000 -0.0006 -0.4816 -0.0423 ( 42.41%) -0.6512*Cl 5 s( 6.88%)p13.44( 92.54%)d 0.08( 0.58%) 0.0000 0.0000 0.2609 -0.0274 -0.0029 0.0000 0.0000 0.0000 0.0000 0.9607 -0.0370 0.0000 0.0332 0.0022 0.0000 0.0000 0.0066 -0.0659 -0.0377 52. (0.30809) BD*( 1) S 1- F 6 ( 78.86%) 0.8880* S 1 s( 22.19%)p 2.33( 51.72%)d 1.18( 26.10%) 0.0000 0.0000 0.4643 -0.0784 0.0116 0.0000 0.7057 0.0444 0.0000 0.0000 0.0000 0.0000 0.1310 0.0044 0.0000 0.0014 0.0000 0.5046 -0.0797 ( 21.14%) -0.4598* F 6 s( 15.27%)p 5.53( 84.50%)d 0.02( 0.23%) 0.0000 0.3908 -0.0034 -0.0002 -0.9192 0.0040 0.0000 0.0000 0.0087 0.0008 0.0000 -0.0014 0.0000 0.0412 -0.0243 53. (0.10519) RY ( 1) S 1 s( 0.38%)p16.60( 6.33%)d99.99( 93.29%) 0.0000 0.0000 0.0611 -0.0082 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2079 -0.1418 0.0000 0.0000 0.0000 0.0421 0.9649 54. (0.02209) RY ( 2) S 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0628 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 0.0000 55. (0.02099) RY ( 3) S 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0000 0.0000 0.0000 56. (0.01875) 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 1.0000 0.0000 0.0000 0.0000 0.0000 57. (0.01593) RY ( 5) S 1 s( 5.12%)p18.07( 92.60%)d 0.45( 2.28%) 0.0000 0.0000 0.0231 0.2252 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0298 0.9618 0.0000 0.0000 0.0000 0.0362 0.1466 58. (0.01570) RY ( 6) S 1 s( 0.00%)p 1.00( 1.39%)d71.13( 98.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.1177 0.0000 0.0000 0.0000 0.0000 0.0000 0.9930 0.0000 0.0000 59. (0.00962) RY ( 7) S 1 s( 0.00%)p 1.00( 98.61%)d 0.01( 1.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.1177 0.0000 0.0000 60. (0.00148) RY ( 8) S 1 s( 92.53%)p 0.06( 5.21%)d 0.02( 2.26%) 0.0000 0.0000 0.0032 0.9538 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0308 -0.2262 0.0000 0.0000 0.0000 0.1483 -0.0255 61. (0.00002) RY ( 9) S 1 s( 99.76%)p 0.00( 0.08%)d 0.00( 0.16%) 62. (0.00342) RY ( 1)Cl 2 s( 58.32%)p 0.56( 32.39%)d 0.16( 9.29%) 0.0000 0.0000 0.0121 0.7631 -0.0252 0.0000 0.0000 0.0000 0.0000 -0.0591 -0.5478 0.0000 0.0036 0.1426 0.0000 0.0000 0.1851 0.2298 0.0769 63. (0.00100) RY ( 2)Cl 2 s( 0.00%)p 1.00( 48.46%)d 1.06( 51.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 -0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7179 0.0004 0.0000 0.0000 0.0000 64. (0.00071) RY ( 3)Cl 2 s( 0.55%)p94.38( 52.18%)d85.49( 47.27%) 0.0000 0.0000 -0.0025 0.0726 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0088 0.0272 0.0000 0.0190 -0.7215 0.0000 0.0000 0.6371 -0.2551 0.0409 65. (0.00052) RY ( 4)Cl 2 s( 1.90%)p21.34( 40.57%)d30.26( 57.53%) 0.0000 0.0000 0.0072 0.1348 0.0280 0.0000 0.0000 0.0000 0.0000 -0.0290 -0.0578 0.0000 -0.0061 -0.6336 0.0000 0.0000 -0.6563 0.2305 0.3024 66. (0.00032) RY ( 5)Cl 2 s( 0.00%)p 1.00( 51.19%)d 0.95( 48.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.7154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6933 -0.0861 0.0000 0.0000 0.0000 67. (0.00015) RY ( 6)Cl 2 s( 6.33%)p 0.87( 5.51%)d13.93( 88.16%) 0.0000 0.0000 -0.0079 0.2512 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0293 0.1254 0.0000 -0.0004 -0.1963 0.0000 0.0000 -0.1796 0.0458 -0.9205 68. (0.00009) RY ( 7)Cl 2 s( 33.51%)p 1.60( 53.53%)d 0.39( 12.97%) 69. (0.00003) RY ( 8)Cl 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 70. (0.00002) RY ( 9)Cl 2 s( 2.86%)p 5.07( 14.53%)d28.85( 82.61%) 71. (0.00000) RY (10)Cl 2 s( 96.50%)p 0.02( 1.94%)d 0.02( 1.56%) 72. (0.00402) RY ( 1) F 3 s( 88.68%)p 0.12( 10.43%)d 0.01( 0.89%) 0.0000 0.0041 0.9417 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0070 0.3228 0.0000 0.0000 0.0000 0.0767 -0.0549 73. (0.00071) RY ( 2) F 3 s( 0.00%)p 1.00( 80.39%)d 0.24( 19.61%) 0.0000 0.0000 0.0000 0.0000 -0.0130 0.8965 0.0000 0.0000 0.0000 0.0000 0.0000 0.4429 0.0000 0.0000 0.0000 74. (0.00043) RY ( 3) F 3 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 -0.0039 0.9996 0.0000 0.0000 0.0000 0.0000 0.0284 0.0000 0.0000 75. (0.00027) RY ( 4) F 3 s( 75.51%)p 0.15( 11.67%)d 0.17( 12.82%) 0.0000 0.0064 0.0914 0.8641 0.0000 0.0000 0.0000 0.0000 0.0158 -0.3412 0.0000 0.0000 0.0000 0.1029 -0.3430 76. (0.00012) RY ( 5) F 3 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 -0.0285 0.0000 0.0000 0.0000 0.0000 0.9990 0.0000 0.0000 77. (0.00007) RY ( 6) F 3 s( 7.21%)p 0.19( 1.37%)d12.68( 91.42%) 78. (0.00005) RY ( 7) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 79. (0.00004) RY ( 8) F 3 s( 0.00%)p 1.00( 19.73%)d 4.07( 80.27%) 80. (0.00002) RY ( 9) F 3 s( 6.18%)p 0.60( 3.72%)d14.58( 90.10%) 81. (0.00001) RY (10) F 3 s( 22.44%)p 3.25( 73.03%)d 0.20( 4.53%) 82. (0.00355) RY ( 1) F 4 s( 86.21%)p 0.15( 12.76%)d 0.01( 1.04%) 0.0000 0.0045 0.9285 -0.0024 0.0077 0.3480 0.0000 0.0000 0.0022 0.0801 0.0000 -0.0320 0.0000 -0.0591 0.0764 83. (0.00051) RY ( 2) F 4 s( 1.81%)p45.52( 82.57%)d 8.61( 15.62%) 0.0000 0.0024 0.0672 0.1167 0.0056 -0.0475 0.0000 0.0000 0.0101 -0.9074 0.0000 -0.3175 0.0000 0.0179 0.2346 84. (0.00039) RY ( 3) F 4 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9942 0.0000 0.0000 -0.0005 0.0000 -0.1077 0.0000 0.0000 85. (0.00019) RY ( 4) F 4 s( 73.76%)p 0.14( 10.22%)d 0.22( 16.02%) 0.0000 0.0068 0.0499 0.8573 0.0170 -0.2691 0.0000 0.0000 0.0003 0.1719 0.0000 -0.0067 0.0000 -0.3536 0.1872 86. (0.00011) RY ( 5) F 4 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0339 -0.0063 0.0000 0.0000 0.9974 0.0000 -0.0629 0.0000 0.0000 87. (0.00010) RY ( 6) F 4 s( 0.75%)p 4.34( 3.27%)d99.99( 95.97%) 88. (0.00004) RY ( 7) F 4 s( 2.40%)p 5.37( 12.90%)d35.25( 84.69%) 89. (0.00003) RY ( 8) F 4 s( 0.00%)p 1.00( 1.16%)d85.43( 98.84%) 90. (0.00002) RY ( 9) F 4 s( 10.53%)p 4.14( 43.55%)d 4.36( 45.93%) 91. (0.00001) RY (10) F 4 s( 24.56%)p 1.43( 35.05%)d 1.64( 40.39%) 92. (0.00342) RY ( 1)Cl 5 s( 58.32%)p 0.56( 32.39%)d 0.16( 9.29%) 0.0000 0.0000 0.0121 0.7631 -0.0252 0.0000 0.0000 0.0000 0.0000 0.0591 0.5478 0.0000 0.0036 0.1426 0.0000 0.0000 -0.1851 0.2298 0.0769 93. (0.00100) RY ( 2)Cl 5 s( 0.00%)p 1.00( 48.46%)d 1.06( 51.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7179 -0.0004 0.0000 0.0000 0.0000 94. (0.00071) RY ( 3)Cl 5 s( 0.55%)p94.38( 52.18%)d85.49( 47.27%) 0.0000 0.0000 -0.0025 0.0726 -0.0157 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0272 0.0000 0.0190 -0.7215 0.0000 0.0000 -0.6371 -0.2551 0.0409 95. (0.00052) RY ( 4)Cl 5 s( 1.90%)p21.34( 40.57%)d30.26( 57.53%) 0.0000 0.0000 0.0072 0.1348 0.0280 0.0000 0.0000 0.0000 0.0000 0.0290 0.0578 0.0000 -0.0061 -0.6336 0.0000 0.0000 0.6563 0.2305 0.3024 96. (0.00032) RY ( 5)Cl 5 s( 0.00%)p 1.00( 51.19%)d 0.95( 48.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.7154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6933 -0.0861 0.0000 0.0000 0.0000 97. (0.00015) RY ( 6)Cl 5 s( 6.33%)p 0.87( 5.51%)d13.93( 88.16%) 0.0000 0.0000 -0.0079 0.2512 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0293 -0.1254 0.0000 -0.0004 -0.1963 0.0000 0.0000 0.1796 0.0458 -0.9205 98. (0.00009) RY ( 7)Cl 5 s( 33.51%)p 1.60( 53.53%)d 0.39( 12.97%) 99. (0.00003) RY ( 8)Cl 5 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 100. (0.00002) RY ( 9)Cl 5 s( 2.86%)p 5.07( 14.53%)d28.85( 82.61%) 101. (0.00000) RY (10)Cl 5 s( 96.50%)p 0.02( 1.94%)d 0.02( 1.56%) 102. (0.00355) RY ( 1) F 6 s( 86.21%)p 0.15( 12.76%)d 0.01( 1.04%) 0.0000 0.0045 0.9285 -0.0024 -0.0077 -0.3480 0.0000 0.0000 0.0022 0.0801 0.0000 0.0320 0.0000 -0.0591 0.0764 103. (0.00051) RY ( 2) F 6 s( 1.81%)p45.52( 82.57%)d 8.61( 15.62%) 0.0000 0.0024 0.0672 0.1167 -0.0056 0.0475 0.0000 0.0000 0.0101 -0.9074 0.0000 0.3175 0.0000 0.0179 0.2346 104. (0.00039) RY ( 3) F 6 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9942 0.0000 0.0000 0.0005 0.0000 -0.1077 0.0000 0.0000 105. (0.00019) RY ( 4) F 6 s( 73.76%)p 0.14( 10.22%)d 0.22( 16.02%) 0.0000 0.0068 0.0499 0.8573 -0.0170 0.2691 0.0000 0.0000 0.0003 0.1719 0.0000 0.0067 0.0000 -0.3536 0.1872 106. (0.00011) RY ( 5) F 6 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0339 0.0063 0.0000 0.0000 0.9974 0.0000 0.0629 0.0000 0.0000 107. (0.00010) RY ( 6) F 6 s( 0.75%)p 4.34( 3.27%)d99.99( 95.97%) 108. (0.00004) RY ( 7) F 6 s( 2.40%)p 5.37( 12.90%)d35.25( 84.69%) 109. (0.00003) RY ( 8) F 6 s( 0.00%)p 1.00( 1.16%)d85.43( 98.84%) 110. (0.00002) RY ( 9) F 6 s( 10.53%)p 4.14( 43.55%)d 4.36( 45.93%) 111. (0.00001) RY (10) F 6 s( 24.56%)p 1.43( 35.05%)d 1.64( 40.39%) 112. (0.00304) RY ( 1)Cl 7 s( 57.79%)p 0.63( 36.48%)d 0.10( 5.74%) 0.0000 0.0000 0.0056 0.7600 -0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0349 -0.6030 0.0000 0.0000 0.0000 0.0797 -0.2258 113. (0.00087) RY ( 2)Cl 7 s( 0.00%)p 1.00( 45.86%)d 1.18( 54.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 -0.6770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7358 0.0000 0.0000 0.0000 114. (0.00085) RY ( 3)Cl 7 s( 0.00%)p 1.00( 48.03%)d 1.08( 51.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.6930 0.0000 0.0000 0.0000 0.0000 0.0000 0.7209 0.0000 0.0000 115. (0.00029) RY ( 4)Cl 7 s( 0.00%)p 1.00( 54.18%)d 0.85( 45.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6769 0.0000 0.0000 0.0000 116. (0.00021) RY ( 5)Cl 7 s( 0.00%)p 1.00( 52.00%)d 0.92( 48.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 0.7209 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0000 0.0000 117. (0.00021) RY ( 6)Cl 7 s( 3.58%)p 0.22( 0.78%)d26.69( 95.63%) 0.0000 0.0000 -0.0121 0.1858 -0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 0.0766 0.0000 0.0000 0.0000 0.7139 0.6684 118. (0.00006) RY ( 7)Cl 7 s( 40.86%)p 1.17( 47.96%)d 0.27( 11.18%) 119. (0.00004) RY ( 8)Cl 7 s( 1.01%)p12.39( 12.56%)d85.21( 86.42%) 120. (0.00003) RY ( 9)Cl 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00000) RY (10)Cl 7 s( 96.78%)p 0.03( 2.65%)d 0.01( 0.57%) 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 =============================================================================== 25. LP ( 2)Cl 2 -- -- 176.2 270.0 -- -- -- -- 26. LP ( 3)Cl 2 -- -- 89.8 182.7 -- -- -- -- 28. LP ( 2) F 3 -- -- 89.7 270.0 -- -- -- -- 29. LP ( 3) F 3 -- -- 89.7 0.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 89.7 -- -- -- -- 32. LP ( 3) F 4 -- -- 179.7 180.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 176.2 90.0 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 89.8 2.7 -- -- -- -- 37. LP ( 2) F 6 -- -- 90.0 269.7 -- -- -- -- 38. LP ( 3) F 6 -- -- 179.7 0.0 -- -- -- -- 40. LP ( 2)Cl 7 -- -- 92.6 270.0 -- -- -- -- 41. LP ( 3)Cl 7 -- -- 92.7 180.0 -- -- -- -- 43. BD ( 1) S 1-Cl 2 91.8 90.0 85.1 90.0 6.8 -- -- -- 45. BD ( 1) S 1- F 4 90.5 180.0 85.5 180.0 5.0 -- -- -- 46. BD ( 1) S 1-Cl 5 91.8 270.0 85.1 270.0 6.8 -- -- -- 47. BD ( 1) S 1- F 6 90.5 0.0 85.5 0.0 5.0 -- -- -- 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. F 3:- S 1-:Cl 7 54.9/45.1 3.5400 44 42 45 46 42 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 24. LP ( 1)Cl 2 51. BD*( 1) S 1-Cl 5 4.20 0.75 0.050 24. LP ( 1)Cl 2 59. RY ( 7) S 1 2.69 1.30 0.053 25. LP ( 2)Cl 2 49. BD*( 1) S 1- F 3 5.90 0.32 0.039 25. LP ( 2)Cl 2 57. RY ( 5) S 1 0.60 0.82 0.020 25. LP ( 2)Cl 2 58. RY ( 6) S 1 1.54 0.94 0.034 26. LP ( 3)Cl 2 50. BD*( 1) S 1- F 4 2.82 0.50 0.033 26. LP ( 3)Cl 2 52. BD*( 1) S 1- F 6 2.82 0.50 0.033 26. LP ( 3)Cl 2 54. RY ( 2) S 1 0.65 0.77 0.020 26. LP ( 3)Cl 2 56. RY ( 4) S 1 1.41 0.98 0.033 27. LP ( 1) F 3 57. RY ( 5) S 1 7.35 1.48 0.093 28. LP ( 2) F 3 48. BD*( 1) S 1-Cl 2 3.39 0.44 0.035 28. LP ( 2) F 3 51. BD*( 1) S 1-Cl 5 3.39 0.44 0.035 28. LP ( 2) F 3 58. RY ( 6) S 1 4.76 1.05 0.063 28. LP ( 2) F 3 59. RY ( 7) S 1 0.82 0.99 0.026 29. LP ( 3) F 3 50. BD*( 1) S 1- F 4 5.49 0.61 0.052 29. LP ( 3) F 3 52. BD*( 1) S 1- F 6 5.49 0.61 0.052 29. LP ( 3) F 3 54. RY ( 2) S 1 0.82 0.88 0.024 29. LP ( 3) F 3 55. RY ( 3) S 1 4.24 1.12 0.062 30. LP ( 1) F 4 52. BD*( 1) S 1- F 6 8.61 1.16 0.089 30. LP ( 1) F 4 54. RY ( 2) S 1 6.55 1.43 0.086 31. LP ( 2) F 4 48. BD*( 1) S 1-Cl 2 3.81 0.44 0.037 31. LP ( 2) F 4 51. BD*( 1) S 1-Cl 5 3.81 0.44 0.037 31. LP ( 2) F 4 56. RY ( 4) S 1 4.83 1.09 0.065 31. LP ( 2) F 4 59. RY ( 7) S 1 0.52 0.99 0.020 32. LP ( 3) F 4 49. BD*( 1) S 1- F 3 11.90 0.43 0.064 32. LP ( 3) F 4 55. RY ( 3) S 1 4.41 1.12 0.063 32. LP ( 3) F 4 57. RY ( 5) S 1 0.63 0.93 0.022 33. LP ( 1)Cl 5 48. BD*( 1) S 1-Cl 2 4.20 0.75 0.050 33. LP ( 1)Cl 5 59. RY ( 7) S 1 2.69 1.30 0.053 34. LP ( 2)Cl 5 49. BD*( 1) S 1- F 3 5.90 0.32 0.039 34. LP ( 2)Cl 5 57. RY ( 5) S 1 0.60 0.82 0.020 34. LP ( 2)Cl 5 58. RY ( 6) S 1 1.54 0.94 0.034 35. LP ( 3)Cl 5 50. BD*( 1) S 1- F 4 2.82 0.50 0.033 35. LP ( 3)Cl 5 52. BD*( 1) S 1- F 6 2.82 0.50 0.033 35. LP ( 3)Cl 5 54. RY ( 2) S 1 0.65 0.77 0.020 35. LP ( 3)Cl 5 56. RY ( 4) S 1 1.41 0.98 0.033 36. LP ( 1) F 6 50. BD*( 1) S 1- F 4 8.61 1.16 0.089 36. LP ( 1) F 6 54. RY ( 2) S 1 6.55 1.43 0.086 37. LP ( 2) F 6 48. BD*( 1) S 1-Cl 2 3.81 0.44 0.037 37. LP ( 2) F 6 51. BD*( 1) S 1-Cl 5 3.81 0.44 0.037 37. LP ( 2) F 6 56. RY ( 4) S 1 4.83 1.09 0.065 37. LP ( 2) F 6 59. RY ( 7) S 1 0.52 0.99 0.020 38. LP ( 3) F 6 49. BD*( 1) S 1- F 3 11.90 0.43 0.064 38. LP ( 3) F 6 55. RY ( 3) S 1 4.41 1.12 0.063 38. LP ( 3) F 6 57. RY ( 5) S 1 0.63 0.93 0.022 43. BD ( 1) S 1-Cl 2 48. BD*( 1) S 1-Cl 2 3.17 0.52 0.036 43. BD ( 1) S 1-Cl 2 49. BD*( 1) S 1- F 3 3.42 0.50 0.037 43. BD ( 1) S 1-Cl 2 50. BD*( 1) S 1- F 4 90.70 0.68 0.222 43. BD ( 1) S 1-Cl 2 51. BD*( 1) S 1-Cl 5 34.99 0.52 0.120 43. BD ( 1) S 1-Cl 2 52. BD*( 1) S 1- F 6 90.70 0.68 0.222 43. BD ( 1) S 1-Cl 2 60. RY ( 8) S 1 2.48 1.44 0.053 43. BD ( 1) S 1-Cl 2 72. RY ( 1) F 3 1.32 3.00 0.056 43. BD ( 1) S 1-Cl 2 82. RY ( 1) F 4 4.50 2.88 0.102 43. BD ( 1) S 1-Cl 2 91. RY (10) F 4 1.63 3.53 0.068 43. BD ( 1) S 1-Cl 2 102. RY ( 1) F 6 4.50 2.88 0.102 43. BD ( 1) S 1-Cl 2 111. RY (10) F 6 1.63 3.53 0.068 44. BD ( 1) S 1- F 3 48. BD*( 1) S 1-Cl 2 1.66 0.83 0.033 44. BD ( 1) S 1- F 3 49. BD*( 1) S 1- F 3 1.59 0.81 0.032 44. BD ( 1) S 1- F 3 50. BD*( 1) S 1- F 4 4.77 0.99 0.062 44. BD ( 1) S 1- F 3 51. BD*( 1) S 1-Cl 5 1.66 0.83 0.033 44. BD ( 1) S 1- F 3 52. BD*( 1) S 1- F 6 4.77 0.99 0.062 44. BD ( 1) S 1- F 3 53. RY ( 1) S 1 2.42 1.62 0.056 45. BD ( 1) S 1- F 4 48. BD*( 1) S 1-Cl 2 39.23 0.77 0.155 45. BD ( 1) S 1- F 4 49. BD*( 1) S 1- F 3 7.05 0.75 0.065 45. BD ( 1) S 1- F 4 51. BD*( 1) S 1-Cl 5 39.23 0.77 0.155 45. BD ( 1) S 1- F 4 52. BD*( 1) S 1- F 6 23.06 0.93 0.131 45. BD ( 1) S 1- F 4 60. RY ( 8) S 1 0.53 1.69 0.027 45. BD ( 1) S 1- F 4 82. RY ( 1) F 4 1.57 3.13 0.062 45. BD ( 1) S 1- F 4 102. RY ( 1) F 6 0.59 3.13 0.038 46. BD ( 1) S 1-Cl 5 48. BD*( 1) S 1-Cl 2 34.99 0.52 0.120 46. BD ( 1) S 1-Cl 5 49. BD*( 1) S 1- F 3 3.42 0.50 0.037 46. BD ( 1) S 1-Cl 5 50. BD*( 1) S 1- F 4 90.70 0.68 0.222 46. BD ( 1) S 1-Cl 5 51. BD*( 1) S 1-Cl 5 3.17 0.52 0.036 46. BD ( 1) S 1-Cl 5 52. BD*( 1) S 1- F 6 90.70 0.68 0.222 46. BD ( 1) S 1-Cl 5 60. RY ( 8) S 1 2.48 1.44 0.053 46. BD ( 1) S 1-Cl 5 72. RY ( 1) F 3 1.32 3.00 0.056 46. BD ( 1) S 1-Cl 5 82. RY ( 1) F 4 4.50 2.88 0.102 46. BD ( 1) S 1-Cl 5 91. RY (10) F 4 1.63 3.53 0.068 46. BD ( 1) S 1-Cl 5 102. RY ( 1) F 6 4.50 2.88 0.102 46. BD ( 1) S 1-Cl 5 111. RY (10) F 6 1.63 3.53 0.068 47. BD ( 1) S 1- F 6 48. BD*( 1) S 1-Cl 2 39.23 0.77 0.155 47. BD ( 1) S 1- F 6 49. BD*( 1) S 1- F 3 7.05 0.75 0.065 47. BD ( 1) S 1- F 6 50. BD*( 1) S 1- F 4 23.06 0.93 0.131 47. BD ( 1) S 1- F 6 51. BD*( 1) S 1-Cl 5 39.23 0.77 0.155 47. BD ( 1) S 1- F 6 60. RY ( 8) S 1 0.53 1.69 0.027 47. BD ( 1) S 1- F 6 82. RY ( 1) F 4 0.59 3.13 0.038 47. BD ( 1) S 1- F 6 102. RY ( 1) F 6 1.57 3.13 0.062 from unit 1 to unit 2 25. LP ( 2)Cl 2 117. RY ( 6)Cl 7 0.08 1.29 0.009 32. LP ( 3) F 4 112. RY ( 1)Cl 7 0.14 1.12 0.011 32. LP ( 3) F 4 113. RY ( 2)Cl 7 0.17 1.27 0.013 34. LP ( 2)Cl 5 117. RY ( 6)Cl 7 0.08 1.29 0.009 38. LP ( 3) F 6 112. RY ( 1)Cl 7 0.14 1.12 0.011 38. LP ( 3) F 6 113. RY ( 2)Cl 7 0.17 1.27 0.013 43. BD ( 1) S 1-Cl 2 112. RY ( 1)Cl 7 1.95 1.20 0.043 43. BD ( 1) S 1-Cl 2 114. RY ( 3)Cl 7 0.18 1.17 0.013 43. BD ( 1) S 1-Cl 2 117. RY ( 6)Cl 7 0.10 1.48 0.011 43. BD ( 1) S 1-Cl 2 119. RY ( 8)Cl 7 0.27 1.53 0.018 45. BD ( 1) S 1- F 4 119. RY ( 8)Cl 7 0.06 1.78 0.009 46. BD ( 1) S 1-Cl 5 112. RY ( 1)Cl 7 1.95 1.20 0.043 46. BD ( 1) S 1-Cl 5 114. RY ( 3)Cl 7 0.18 1.17 0.013 46. BD ( 1) S 1-Cl 5 117. RY ( 6)Cl 7 0.10 1.48 0.011 46. BD ( 1) S 1-Cl 5 119. RY ( 8)Cl 7 0.27 1.53 0.018 47. BD ( 1) S 1- F 6 119. RY ( 8)Cl 7 0.06 1.78 0.009 from unit 2 to unit 1 39. LP ( 1)Cl 7 48. BD*( 1) S 1-Cl 2 0.58 0.76 0.019 39. LP ( 1)Cl 7 49. BD*( 1) S 1- F 3 12.97 0.74 0.088 39. LP ( 1)Cl 7 50. BD*( 1) S 1- F 4 0.87 0.92 0.025 39. LP ( 1)Cl 7 51. BD*( 1) S 1-Cl 5 0.58 0.76 0.019 39. LP ( 1)Cl 7 52. BD*( 1) S 1- F 6 0.87 0.92 0.025 39. LP ( 1)Cl 7 53. RY ( 1) S 1 1.56 1.55 0.044 39. LP ( 1)Cl 7 57. RY ( 5) S 1 1.98 1.24 0.044 39. LP ( 1)Cl 7 60. RY ( 8) S 1 0.33 1.68 0.021 39. LP ( 1)Cl 7 72. RY ( 1) F 3 0.05 3.23 0.012 39. LP ( 1)Cl 7 75. RY ( 4) F 3 0.10 3.71 0.017 40. LP ( 2)Cl 7 48. BD*( 1) S 1-Cl 2 1.46 0.33 0.020 40. LP ( 2)Cl 7 51. BD*( 1) S 1-Cl 5 1.46 0.33 0.020 40. LP ( 2)Cl 7 58. RY ( 6) S 1 1.71 0.94 0.036 40. LP ( 2)Cl 7 59. RY ( 7) S 1 0.42 0.88 0.017 40. LP ( 2)Cl 7 65. RY ( 4)Cl 2 0.05 1.01 0.006 40. LP ( 2)Cl 7 67. RY ( 6)Cl 2 0.07 1.21 0.008 40. LP ( 2)Cl 7 95. RY ( 4)Cl 5 0.05 1.01 0.006 40. LP ( 2)Cl 7 97. RY ( 6)Cl 5 0.07 1.21 0.008 41. LP ( 3)Cl 7 50. BD*( 1) S 1- F 4 2.79 0.50 0.033 41. LP ( 3)Cl 7 52. BD*( 1) S 1- F 6 2.79 0.50 0.033 41. LP ( 3)Cl 7 54. RY ( 2) S 1 0.67 0.77 0.020 41. LP ( 3)Cl 7 55. RY ( 3) S 1 1.22 1.01 0.031 42. LP ( 4)Cl 7 48. BD*( 1) S 1-Cl 2 14.59 0.34 0.063 42. LP ( 4)Cl 7 49. BD*( 1) S 1- F 3 70.97 0.32 0.135 42. LP ( 4)Cl 7 50. BD*( 1) S 1- F 4 12.49 0.50 0.071 42. LP ( 4)Cl 7 51. BD*( 1) S 1-Cl 5 14.59 0.34 0.063 42. LP ( 4)Cl 7 52. BD*( 1) S 1- F 6 12.49 0.50 0.071 42. LP ( 4)Cl 7 53. RY ( 1) S 1 21.75 1.13 0.140 42. LP ( 4)Cl 7 61. RY ( 9) S 1 0.10 4.19 0.018 42. LP ( 4)Cl 7 62. RY ( 1)Cl 2 0.10 0.97 0.009 42. LP ( 4)Cl 7 70. RY ( 9)Cl 2 0.07 1.48 0.009 42. LP ( 4)Cl 7 72. RY ( 1) F 3 0.42 2.81 0.031 42. LP ( 4)Cl 7 75. RY ( 4) F 3 0.08 3.29 0.014 42. LP ( 4)Cl 7 82. RY ( 1) F 4 0.10 2.70 0.014 42. LP ( 4)Cl 7 92. RY ( 1)Cl 5 0.10 0.97 0.009 42. LP ( 4)Cl 7 100. RY ( 9)Cl 5 0.07 1.48 0.009 42. LP ( 4)Cl 7 102. RY ( 1) F 6 0.10 2.70 0.014 within unit 2 42. LP ( 4)Cl 7 112. RY ( 1)Cl 7 3.22 1.01 0.051 42. LP ( 4)Cl 7 117. RY ( 6)Cl 7 1.97 1.29 0.045 42. LP ( 4)Cl 7 119. RY ( 8)Cl 7 1.11 1.35 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F3SCl2) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.74822 2. CR ( 2) S 1 1.99998 -8.79545 3. CR ( 3) S 1 1.99999 -6.24530 4. CR ( 4) S 1 1.99999 -6.24177 5. CR ( 5) S 1 1.99998 -6.24364 6. CR ( 1)Cl 2 2.00000 -101.49999 7. CR ( 2)Cl 2 1.99999 -9.58848 8. CR ( 3)Cl 2 2.00000 -7.25663 9. CR ( 4)Cl 2 1.99999 -7.26909 10. CR ( 5)Cl 2 2.00000 -7.25663 11. CR ( 1) F 3 2.00000 -24.76396 12. CR ( 1) F 4 2.00000 -24.76414 13. CR ( 1)Cl 5 2.00000 -101.49999 14. CR ( 2)Cl 5 1.99999 -9.58848 15. CR ( 3)Cl 5 2.00000 -7.25663 16. CR ( 4)Cl 5 1.99999 -7.26909 17. CR ( 5)Cl 5 2.00000 -7.25663 18. CR ( 1) F 6 2.00000 -24.76414 24. LP ( 1)Cl 2 1.98983 -0.77493 51(v),59(v) 25. LP ( 2)Cl 2 1.97679 -0.35929 49(v),58(v),57(v),117(r) 26. LP ( 3)Cl 2 1.97207 -0.35649 50(v),52(v),56(v),54(v) 27. LP ( 1) F 3 1.98420 -1.01668 57(v) 28. LP ( 2) F 3 1.96878 -0.46836 58(v),48(v),51(v),59(v) 29. LP ( 3) F 3 1.95832 -0.46575 50(v),52(v),55(v),54(v) 30. LP ( 1) F 4 1.97933 -1.02057 52(v),54(v) 31. LP ( 2) F 4 1.96458 -0.46844 56(v),48(v),51(v),59(v) 32. LP ( 3) F 4 1.95947 -0.46899 49(v),55(v),57(v),113(r) 112(r) 33. LP ( 1)Cl 5 1.98983 -0.77493 48(v),59(v) 34. LP ( 2)Cl 5 1.97679 -0.35929 49(v),58(v),57(v),117(r) 35. LP ( 3)Cl 5 1.97207 -0.35649 50(v),52(v),56(v),54(v) 36. LP ( 1) F 6 1.97933 -1.02057 50(v),54(v) 37. LP ( 2) F 6 1.96458 -0.46844 56(v),48(v),51(v),59(v) 38. LP ( 3) F 6 1.95947 -0.46899 49(v),55(v),57(v),113(r) 112(r) 43. BD ( 1) S 1-Cl 2 1.82661 -0.54378 50(g),52(g),51(g),82(v) 102(v),49(g),48(g),60(g) 112(r),91(v),111(v),72(v) 119(r),114(r),117(r) 44. BD ( 1) S 1- F 3 1.96450 -0.85395 50(g),52(g),53(g),48(g) 51(g),49(g) 45. BD ( 1) S 1- F 4 1.89427 -0.79161 48(g),51(g),52(g),49(g) 82(g),102(v),60(g),119(r) 46. BD ( 1) S 1-Cl 5 1.82661 -0.54378 50(g),52(g),48(g),82(v) 102(v),49(g),51(g),60(g) 112(r),91(v),111(v),72(v) 119(r),114(r),117(r) 47. BD ( 1) S 1- F 6 1.89427 -0.79161 48(g),51(g),50(g),49(g) 102(g),82(v),60(g),119(r) ------ non-Lewis ---------------------------------- 48. BD*( 1) S 1-Cl 2 0.31241 -0.02551 49. BD*( 1) S 1- F 3 0.38345 -0.04059 50. BD*( 1) S 1- F 4 0.30809 0.14101 51. BD*( 1) S 1-Cl 5 0.31241 -0.02551 52. BD*( 1) S 1- F 6 0.30809 0.14101 53. RY ( 1) S 1 0.10519 0.76645 54. RY ( 2) S 1 0.02209 0.41179 55. RY ( 3) S 1 0.02099 0.65323 56. RY ( 4) S 1 0.01875 0.62085 57. RY ( 5) S 1 0.01593 0.46211 58. RY ( 6) S 1 0.01570 0.58148 59. RY ( 7) S 1 0.00962 0.52332 60. RY ( 8) S 1 0.00148 0.89896 61. RY ( 9) S 1 0.00002 3.82940 62. RY ( 1)Cl 2 0.00342 0.61150 63. RY ( 2)Cl 2 0.00100 0.79326 64. RY ( 3)Cl 2 0.00071 0.77442 65. RY ( 4)Cl 2 0.00052 0.65085 66. RY ( 5)Cl 2 0.00032 0.60478 67. RY ( 6)Cl 2 0.00015 0.85373 68. RY ( 7)Cl 2 0.00009 0.48362 69. RY ( 8)Cl 2 0.00003 0.83073 70. RY ( 9)Cl 2 0.00002 1.12235 71. RY (10)Cl 2 0.00000 4.11199 72. RY ( 1) F 3 0.00402 2.45127 73. RY ( 2) F 3 0.00071 1.51719 74. RY ( 3) F 3 0.00043 1.31857 75. RY ( 4) F 3 0.00027 2.92675 76. RY ( 5) F 3 0.00012 1.84743 77. RY ( 6) F 3 0.00007 2.10724 78. RY ( 7) F 3 0.00005 1.77720 79. RY ( 8) F 3 0.00004 1.67487 80. RY ( 9) F 3 0.00002 2.11894 81. RY (10) F 3 0.00001 2.24463 82. RY ( 1) F 4 0.00355 2.33496 83. RY ( 2) F 4 0.00051 1.50432 84. RY ( 3) F 4 0.00039 1.31683 85. RY ( 4) F 4 0.00019 3.03915 86. RY ( 5) F 4 0.00011 1.84766 87. RY ( 6) F 4 0.00010 1.81907 88. RY ( 7) F 4 0.00004 1.87751 89. RY ( 8) F 4 0.00003 1.77237 90. RY ( 9) F 4 0.00002 1.42563 91. RY (10) F 4 0.00001 2.98661 92. RY ( 1)Cl 5 0.00342 0.61150 93. RY ( 2)Cl 5 0.00100 0.79326 94. RY ( 3)Cl 5 0.00071 0.77442 95. RY ( 4)Cl 5 0.00052 0.65085 96. RY ( 5)Cl 5 0.00032 0.60478 97. RY ( 6)Cl 5 0.00015 0.85373 98. RY ( 7)Cl 5 0.00009 0.48362 99. RY ( 8)Cl 5 0.00003 0.83073 100. RY ( 9)Cl 5 0.00002 1.12235 101. RY (10)Cl 5 0.00000 4.11199 102. RY ( 1) F 6 0.00355 2.33496 103. RY ( 2) F 6 0.00051 1.50432 104. RY ( 3) F 6 0.00039 1.31683 105. RY ( 4) F 6 0.00019 3.03915 106. RY ( 5) F 6 0.00011 1.84766 107. RY ( 6) F 6 0.00010 1.81907 108. RY ( 7) F 6 0.00004 1.87750 109. RY ( 8) F 6 0.00003 1.77237 110. RY ( 9) F 6 0.00002 1.42563 111. RY (10) F 6 0.00001 2.98661 ------------------------------- Total Lewis 75.00157 ( 97.5770%) Valence non-Lewis 1.62445 ( 2.1134%) Rydberg non-Lewis 0.23793 ( 0.3095%) ------------------------------- Total unit 1 76.86395 (100.0000%) Charge unit 1 0.13605 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 19. CR ( 1)Cl 7 2.00000 -101.47139 20. CR ( 2)Cl 7 1.99999 -9.62253 21. CR ( 3)Cl 7 2.00000 -7.25922 22. CR ( 4)Cl 7 2.00000 -7.25920 23. CR ( 5)Cl 7 1.99999 -7.27172 39. LP ( 1)Cl 7 1.98561 -0.78283 49(r),57(r),53(r),50(r) 52(r),48(r),51(r),60(r) 75(r),72(r) 40. LP ( 2)Cl 7 1.98107 -0.36005 58(r),48(r),51(r),59(r) 67(r),97(r),65(r),95(r) 41. LP ( 3)Cl 7 1.97167 -0.35824 50(r),52(r),55(r),54(r) 42. LP ( 4)Cl 7 1.19210 -0.36183 49(r),53(r),48(r),51(r) 50(r),52(r),112(g),117(g) 119(g),72(r),61(r),62(r) 92(r),82(r),102(r),75(r) 70(r),100(r) ------ non-Lewis ---------------------------------- 112. RY ( 1)Cl 7 0.00304 0.65295 113. RY ( 2)Cl 7 0.00087 0.79979 114. RY ( 3)Cl 7 0.00085 0.62285 115. RY ( 4)Cl 7 0.00029 0.59248 116. RY ( 5)Cl 7 0.00021 0.75601 117. RY ( 6)Cl 7 0.00021 0.93182 118. RY ( 7)Cl 7 0.00006 0.55592 119. RY ( 8)Cl 7 0.00004 0.98748 120. RY ( 9)Cl 7 0.00003 0.83056 121. RY (10)Cl 7 0.00000 4.07276 ------------------------------- Total Lewis 17.13044 ( 99.9672%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00561 ( 0.0328%) ------------------------------- Total unit 2 17.13605 (100.0000%) Charge unit 2 -0.13605 $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 : 1567250 words of 99943867 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); 16 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 11.76 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 12.73 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 3.23 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 Delocalization list threshold set to 1.00 kcal/mol for reference 16 Reference 1: rho*=1.96730, f(w)=0.84904 converged after 38 iterations Reference 2: rho*=1.94916, f(w)=0.85631 converged after 36 iterations Reference 3: rho*=2.54430, f(w)=0.06176 converged after 9 iterations Reference 4: rho*=1.94916, f(w)=0.85631 converged after 36 iterations Reference 5: rho*=2.25438, f(w)=0.85977 converged after 27 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 6: rho*=1.67968, f(w)=0.83088 converged after 44 iterations Reference 7: rho*=1.96730, f(w)=0.84904 converged after 38 iterations Reference 8: rho*=1.67968, f(w)=0.83088 converged after 44 iterations Reference 9: rho*=2.24101, f(w)=0.16638 converged after 13 iterations Reference 10: rho*=1.94916, f(w)=0.85631 converged after 36 iterations Reference 11: rho*=1.95623, f(w)=0.38622 converged after 24 iterations Reference 12: rho*=1.94088, f(w)=0.85339 converged after 33 iterations Reference 13: rho*=1.94916, f(w)=0.85631 converged after 36 iterations Reference 14: rho*=2.25438, f(w)=0.85977 converged after 27 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 15: rho*=1.94088, f(w)=0.85339 converged after 33 iterations Reference 16: rho*=1.86799, f(w)=0.89186 converged after 36 iterations Multi-ref(16): D(W)=0.01656, F(W)=0.09734 converged after 222 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.07345 1.96730 0.11469 0.84904 0.94471 0.94471 2 0.06665 1.94916 0.11366 0.85631 0.94506 0.94506 3 0.00000 2.54430 0.15746 0.06176 0.10650 0.10650 4 0.06665 1.94916 0.11366 0.85631 0.94506 0.94506 5 0.02633 2.25438 0.13711 0.85977 0.94905 0.94905 6 0.12260 1.67968 0.08727 0.83088 0.93373 0.93373 7 0.07345 1.96730 0.11469 0.84904 0.94471 0.94471 8 0.12260 1.67968 0.08727 0.83088 0.93373 0.93373 9 0.00000 2.24101 0.13000 0.16638 0.27981 0.27981 10 0.06665 1.94916 0.11366 0.85631 0.94506 0.94506 11 0.06490 1.95623 0.10163 0.38622 0.81179 0.81179 12 0.06671 1.94088 0.11270 0.85339 0.94406 0.94406 13 0.06665 1.94916 0.11366 0.85631 0.94506 0.94506 14 0.02633 2.25438 0.13711 0.85977 0.94905 0.94905 15 0.06671 1.94088 0.11270 0.85339 0.94406 0.94406 16 0.09033 1.86799 0.10347 0.89186 0.95927 0.95927 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 0 0 1 1 1 2. Cl 1 3 0 0 0 0 0 3. F 0 0 4 0 0 0 0 4. F 0 0 0 4 0 0 0 5. Cl 1 0 0 0 3 0 0 6. F 1 0 0 0 0 3 0 7. Cl 1 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 8.44 2* 8.44 S 1- F 4, ( S 1- F 6), ( F 4), F 6 3*(2) 6.42 S 1- F 3, ( S 1- F 6), ( F 3), F 6 4* 5.63 ( S 1-Cl 2), S 1- F 4, Cl 2, ( F 4) 5* 5.63 S 1- F 4, ( S 1-Cl 5), ( F 4), Cl 5 6* 5.23 ( S 1-Cl 2), S 1- F 3, Cl 2, ( F 3) 7* 5.23 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1- F 6), Cl 2, ( F 3), ( F 4), F 6 8* 5.23 S 1- F 3, ( S 1-Cl 5), ( F 3), Cl 5 9* 5.23 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( F 3), ( F 4), Cl 5, F 6 10* 5.22 S 1- F 3, ( S 1-Cl 7), ( F 3), Cl 7 11* 5.22 S 1- F 3, S 1- F 4, ( S 1- F 6), ( S 1-Cl 7), ( F 3), ( F 4), F 6, Cl 7 12* 2.81 S 1- F 4, ( S 1-Cl 7), ( F 4), Cl 7 13* 2.48 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1-Cl 7), Cl 2, ( F 3), ( F 4), Cl 7 14* 2.48 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1-Cl 7), ( F 3), ( F 4), Cl 5, Cl 7 15* 1.61 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1-Cl 5), Cl 2, ( F 3), ( F 4), Cl 5 16* 1.42 S 1- F 3, S 1- F 4, ( S 1-Cl 7), ( F 3), ( F 4), Cl 7 17 0.86 ( S 1-Cl 2), S 1- F 3, S 1- F 4, Cl 2, ( F 3), ( F 4) 18 0.86 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( F 3), ( F 4), Cl 5 19 0.82 S 1- F 4, ( F 4) 20 0.69 S 1- F 3, ( F 3) 21 0.69 S 1- F 3, S 1- F 4, ( S 1- F 6), ( F 3), ( F 4), F 6 22 0.61 ( S 1-Cl 2), ( S 1- F 6), S 1, F 6 23 0.61 ( S 1-Cl 5), ( S 1- F 6), S 1, F 6 24 0.39 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 2 25 0.39 ( S 1-Cl 2), S 1- F 4, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 4), F 6 26 0.39 ( S 1-Cl 5), ( S 1-Cl 7), S 1, Cl 5 27 0.39 S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 4), Cl 5, F 6 28 0.33 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 7 29 0.33 ( S 1-Cl 5), ( S 1-Cl 7), S 1, Cl 7 30 0.33 ( S 1-Cl 2), S 1- F 4, ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 4), F 6, Cl 7 31 0.33 S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 4), F 6, Cl 7 32 0.32 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), F 6, Cl 7 33 0.32 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), F 6, Cl 7 34 0.31 ( S 1- F 6), ( S 1-Cl 7), S 1, F 6 35 0.27 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 3), F 6 36 0.27 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), Cl 5, F 6 37 0.27 S 1- F 6, ( S 1-Cl 7), ( F 6), Cl 7 38 0.27 S 1- F 4, S 1- F 4, ( S 1- F 6), ( S 1-Cl 7), ( F 4), ( F 4), F 6, Cl 7 39 0.23 ( S 1- F 6), S 1-Cl 7, F 6, (Cl 7) 40 0.23 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 7), S 1, ( F 3), Cl 7 41 0.23 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), ( F 4), F 6, Cl 7 42 0.23 S 1- F 3, ( S 1-Cl 5), ( S 1-Cl 7), S 1, ( F 3), Cl 7 43 0.23 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), ( F 4), F 6, Cl 7 44 0.22 S 1- F 3, S 1- F 3, ( S 1- F 6), ( S 1-Cl 7), ( F 3), ( F 3), F 6, Cl 7 45 0.20 S 1-Cl 2, ( S 1- F 6), (Cl 2), F 6 46 0.20 S 1-Cl 5, ( S 1- F 6), (Cl 5), F 6 47 0.19 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1- F 6), Cl 2, ( F 3), ( F 3), F 6 48 0.19 S 1- F 3, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( F 3), ( F 3), Cl 5, F 6 49 0.18 ( S 1-Cl 2), ( S 1- F 6), S 1, Cl 2, ( F 3), F 6 50 0.18 ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 3), Cl 5, F 6 51 0.18 ( S 1-Cl 2), S 1- F 4, ( S 1-Cl 7), S 1, ( F 4), Cl 7 52 0.18 S 1- F 4, ( S 1-Cl 5), ( S 1-Cl 7), S 1, ( F 4), Cl 7 53 0.18 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), S 1, Cl 2, ( F 3), F 6 54 0.18 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 3), Cl 5, F 6 55 0.16 ( S 1-Cl 2), S 1- F 4, S 1- F 4, ( S 1-Cl 5), Cl 2, ( F 4), ( F 4), Cl 5 56 0.16 ( S 1-Cl 2), S 1- F 4, ( S 1-Cl 5), S 1- F 6, Cl 2, ( F 4), Cl 5, ( F 6) 57 0.16 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 5), S 1- F 6, Cl 2, ( F 3), Cl 5, ( F 6) 58 0.16 ( S 1-Cl 2), S 1- F 3, S 1- F 4, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), Cl 2, ( F 3), ( F 4), ( F 4), Cl 5, F 6 59 0.15 ( S 1-Cl 2), S 1- F 4, S 1- F 4, ( S 1- F 6), Cl 2, ( F 4), ( F 4), F 6 60 0.15 ( S 1-Cl 2), S 1- F 6, Cl 2, ( F 6) 61 0.15 ( S 1-Cl 5), S 1- F 6, Cl 5, ( F 6) 62 0.15 S 1- F 4, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( F 4), ( F 4), Cl 5, F 6 63 0.15 S 1- F 4, S 1- F 4, ( S 1-Cl 7), ( F 4), ( F 4), Cl 7 64 0.15 S 1- F 4, S 1- F 6, ( S 1-Cl 7), ( F 4), ( F 6), Cl 7 65 0.14 ( S 1-Cl 2), S 1- F 4, S 1- F 4, ( S 1-Cl 7), Cl 2, ( F 4), ( F 4), Cl 7 66 0.14 ( S 1-Cl 2), S 1- F 4, S 1- F 6, ( S 1-Cl 7), Cl 2, ( F 4), ( F 6), Cl 7 67 0.14 S 1- F 4, S 1- F 4, ( S 1-Cl 5), ( S 1-Cl 7), ( F 4), ( F 4), Cl 5, Cl 7 68 0.14 S 1- F 4, ( S 1-Cl 5), S 1- F 6, ( S 1-Cl 7), ( F 4), Cl 5, ( F 6), Cl 7 69 0.13 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1-Cl 5), Cl 2, ( F 3), ( F 3), Cl 5 70 0.13 ( S 1-Cl 2), S 1- F 3, S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), Cl 2, ( F 3), ( F 3), ( F 4), Cl 5, F 6 71 0.13 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 7), S 1, Cl 2, ( F 3), ( F 4), Cl 7 72 0.13 S 1- F 3, ( S 1-Cl 5), ( S 1-Cl 7), S 1, ( F 3), ( F 4), Cl 5, Cl 7 73 0.13 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 3), ( F 4), Cl 7 74 0.13 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), ( F 4), Cl 5, Cl 7 75 0.11 ( S 1-Cl 2), ( S 1- F 6), S 1, Cl 2 76 0.11 ( S 1-Cl 2), ( S 1- F 6), S 1, Cl 2, ( F 4), F 6 77 0.11 ( S 1-Cl 5), ( S 1- F 6), S 1, Cl 5 78 0.11 ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 4), Cl 5, F 6 79 0.11 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 5), ( S 1-Cl 7), S 1, Cl 2, ( F 3), Cl 5 80 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 3), ( F 4), Cl 5, F 6 81 0.11 ( S 1-Cl 2), S 1- F 3, S 1-Cl 5, ( S 1- F 6), Cl 2, ( F 3), (Cl 5), F 6 82 0.11 S 1-Cl 2, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), (Cl 2), ( F 3), Cl 5, F 6 83 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1-Cl 7), S 1, ( F 3), ( F 4), Cl 5, Cl 7 84 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1-Cl 7), S 1, Cl 2, ( F 3), ( F 4), Cl 7 85 0.10 ( S 1-Cl 7), S 1, ( F 4), Cl 7 86 0.10 S 1- F 4, ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 4), Cl 7 87 0.10 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), S 1-Cl 7, Cl 2, ( F 3), F 6, (Cl 7) 88 0.10 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), S 1-Cl 7, ( F 3), Cl 5, F 6, (Cl 7) 89 0.10 S 1-Cl 2, ( S 1-Cl 7), (Cl 2), Cl 7 90 0.10 S 1-Cl 5, ( S 1-Cl 7), (Cl 5), Cl 7 91 0.10 S 1-Cl 2, S 1- F 4, ( S 1- F 6), ( S 1-Cl 7), (Cl 2), ( F 4), F 6, Cl 7 92 0.10 S 1- F 4, S 1-Cl 5, ( S 1- F 6), ( S 1-Cl 7), ( F 4), (Cl 5), F 6, Cl 7 93 0.10 ( S 1-Cl 2), ( S 1-Cl 5), S 1, Cl 2 94 0.10 ( S 1-Cl 2), S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), S 1, Cl 2, ( F 4), F 6 95 0.10 ( S 1-Cl 2), ( S 1-Cl 5), S 1, Cl 5 96 0.10 ( S 1-Cl 2), S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 4), Cl 5, F 6 97 0.10 ( S 1-Cl 2), ( S 1-Cl 5), S 1, Cl 2, ( F 4), Cl 5 98 0.10 ( S 1-Cl 2), S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), S 1, Cl 2, ( F 4), Cl 5 99-181 4.66 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.1170 0.7050 0.5812 0.5893 0.7050 0.5893 0.6864 c --- 0.5617 0.2514 0.2400 0.5617 0.2400 0.5258 i --- 0.1433 0.3298 0.3493 0.1433 0.3493 0.1606 2. Cl t 0.7050 3.2663 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5617 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1433 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. F t 0.5812 0.0000 3.4103 0.0000 0.0000 0.0000 0.0000 c 0.2514 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.3298 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. F t 0.5893 0.0000 0.0000 3.3986 0.0000 0.0000 0.0000 c 0.2400 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.3493 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. Cl t 0.7050 0.0000 0.0000 0.0000 3.2663 0.0000 0.0000 c 0.5617 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1433 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.5893 0.0000 0.0000 0.0000 0.0000 3.3986 0.0000 c 0.2400 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3493 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. Cl t 0.6864 0.0000 0.0000 0.0000 0.0000 0.0000 3.2865 c 0.5258 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1606 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.8563 2.3807 1.4756 2. Cl 0.7050 0.5617 0.1433 3. F 0.5812 0.2514 0.3298 4. F 0.5893 0.2400 0.3493 5. Cl 0.7050 0.5617 0.1433 6. F 0.5893 0.2400 0.3493 7. Cl 0.6864 0.5258 0.1606 $NRTSTR STR ! Wgt = 8.44% 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 = 8.44% LONE 2 3 3 4 4 3 5 3 6 4 7 3 END BOND S 1 2 S 1 4 S 1 5 S 1 7 END END STR ! Wgt = 6.42% 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 = 5.63% 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 = 5.63% 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 = 5.23% 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 = 5.23% 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 = 5.23% 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 = 5.23% 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 = 5.22% 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 = 5.22% 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 = 2.81% 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 STR ! Wgt = 2.48% 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 = 2.48% 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 = 1.61% 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 = 1.42% 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 $END Maximum scratch memory used by NBO was 2048674 words (15.63 MB) Maximum scratch memory used by G09NBO was 82575 words (0.63 MB) Read Unf file /scratch/webmo-13362/402327/Gau-7421.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SCl3F3 (meridional) NAtoms= 7 NBasis= 121 NBsUse= 121 ICharg= 0 Multip= 1 NE= 94 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= -2078.12988688 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\Cl3F3S1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\SCl3F3 (meridional)\\0,1\S\Cl,1,2.137292095\F,1,1.621231,2,88.17333 896\F,1,1.626213858,2,89.98407038,3,-89.50050808,0\Cl,1,2.137292095,3, 88.17333896,2,180.,0\F,1,1.626213858,2,89.98407038,3,89.50050808,0\Cl, 1,2.155195,2,91.82666104,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1 \HF=-2078.1298869\RMSD=4.717e-09\Dipole=-0.1110821,0.,-0.0035426\Quadr upole=-0.0724645,-1.0885293,1.1609938,0.,-0.0393776,0.\PG=C02V [C2(F1S 1Cl1),SGV(Cl2),SGV'(F2)]\\@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 3 minutes 1.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:07:21 2019.