Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402325/Gau-29923.inp" -scrdir="/scratch/webmo-13362/402325/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29924. 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; ------------ SCl4F2 (cis) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 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 2.17545 B2 2.16107 B3 2.17545 B4 1.62746 B5 1.62746 B6 2.16107 A1 91.69842 A2 92.4733 A3 88.24815 A4 89.27857 A5 91.69842 D1 -91.77416 D2 -178.24815 D3 88.22584 D4 176.45167 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 2.175453 3 17 0 2.160121 0.000000 -0.064051 4 17 0 -0.067289 2.172384 -0.093879 5 9 0 0.001540 -0.049729 -1.626699 6 9 0 0.050382 -1.626550 0.020491 7 17 0 -2.155979 -0.133691 -0.064051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.175453 0.000000 3 Cl 2.161070 3.111510 0.000000 4 Cl 2.175453 3.142236 3.111510 0.000000 5 F 1.627459 3.802477 2.665297 2.700382 0.000000 6 F 1.627459 2.700382 2.665297 3.802477 2.280786 7 Cl 2.161070 3.111510 4.318170 3.111510 2.665297 6 7 6 F 0.000000 7 Cl 2.665297 0.000000 Stoichiometry Cl4F2S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(Cl2)] 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 0.265808 2 17 0 0.000000 -1.571118 -1.238912 3 17 0 -2.159085 0.000000 0.358410 4 17 0 0.000000 1.571118 -1.238912 5 9 0 0.000000 1.140393 1.426897 6 9 0 0.000000 -1.140393 1.426897 7 17 0 2.159085 0.000000 0.358410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090493 0.9682105 0.9220987 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 0.2518010000D+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 0.7001713090D+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 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 316 primitive gaussians, 125 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 882.7200535199 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 3.26D-03 NBF= 49 15 27 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 49 15 27 34 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) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (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) = -2438.47506718 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58905-101.58905-101.58628-101.58628 -89.24429 Alpha occ. eigenvalues -- -24.76507 -24.76506 -9.50705 -9.50703 -9.50454 Alpha occ. eigenvalues -- -9.50453 -8.26391 -7.27259 -7.27258 -7.27008 Alpha occ. eigenvalues -- -7.27006 -7.26002 -7.26001 -7.26001 -7.26001 Alpha occ. eigenvalues -- -7.25750 -7.25749 -7.25745 -7.25745 -6.22882 Alpha occ. eigenvalues -- -6.22856 -6.22686 -1.30457 -1.24412 -0.96691 Alpha occ. eigenvalues -- -0.87763 -0.85775 -0.84743 -0.76432 -0.61269 Alpha occ. eigenvalues -- -0.60407 -0.58393 -0.50245 -0.48720 -0.46360 Alpha occ. eigenvalues -- -0.45803 -0.41633 -0.40589 -0.38173 -0.37478 Alpha occ. eigenvalues -- -0.37211 -0.35592 -0.35521 -0.33923 -0.33238 Alpha occ. eigenvalues -- -0.33037 Alpha virt. eigenvalues -- -0.22658 -0.11295 -0.05816 -0.02744 0.25557 Alpha virt. eigenvalues -- 0.30723 0.30767 0.32042 0.34641 0.36537 Alpha virt. eigenvalues -- 0.36859 0.37060 0.39441 0.40084 0.40308 Alpha virt. eigenvalues -- 0.42141 0.44227 0.48521 0.49642 0.50826 Alpha virt. eigenvalues -- 0.52336 0.53131 0.53506 0.54188 0.57463 Alpha virt. eigenvalues -- 0.60529 0.66415 0.66611 0.67774 0.80683 Alpha virt. eigenvalues -- 0.81000 0.82512 0.83083 0.83202 0.83237 Alpha virt. eigenvalues -- 0.83590 0.84594 0.85652 0.85973 0.86544 Alpha virt. eigenvalues -- 0.86612 0.86882 0.92787 0.95077 0.95584 Alpha virt. eigenvalues -- 1.12115 1.12528 1.16459 1.18010 1.21684 Alpha virt. eigenvalues -- 1.22348 1.24872 1.31367 1.38831 1.42240 Alpha virt. eigenvalues -- 1.75901 1.78756 1.79875 1.81567 1.84690 Alpha virt. eigenvalues -- 1.90987 1.93971 2.00857 2.00927 2.12694 Alpha virt. eigenvalues -- 2.57232 2.65007 3.84686 4.11986 4.21599 Alpha virt. eigenvalues -- 4.22269 4.24290 4.49878 5.17888 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -101.58905-101.58905-101.58628-101.58628 -89.24429 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.99612 2 2S -0.00003 0.00000 -0.00003 0.00000 0.01480 3 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-0.00016 -0.00001 -0.00088 119 4PZ 0.00000 -0.00252 0.00039 -0.00102 0.00006 120 5XX 0.00000 -0.00009 -0.00010 -0.00006 -0.00005 121 5YY 0.00000 0.00001 0.00001 0.00000 0.00001 122 5ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 123 5XY 0.00000 -0.00002 0.00011 0.00001 0.00001 124 5XZ 0.00000 -0.00001 0.00012 0.00002 0.00001 125 5YZ 0.00000 0.00000 0.00003 0.00000 0.00000 101 102 103 104 105 101 4XX 0.00105 102 4YY 0.00017 0.00259 103 4ZZ 0.00019 -0.00002 0.00293 104 4XY 0.00000 0.00000 0.00000 0.00096 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00103 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00009 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00004 0.00000 0.00000 0.00000 0.00001 115 3PZ 0.00004 0.00000 0.00000 0.00001 0.00000 116 4S 0.00003 0.00000 0.00002 0.00000 -0.00001 117 4PX 0.00045 0.00007 0.00013 0.00001 0.00000 118 4PY 0.00023 0.00002 -0.00006 0.00000 0.00005 119 4PZ 0.00026 0.00000 0.00004 0.00006 0.00000 120 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4YZ 0.00154 107 7 Cl 1S 0.00000 2.16108 108 2S 0.00000 -0.16550 2.39539 109 2PX 0.00000 0.00000 0.00000 2.06492 110 2PY 0.00000 0.00000 0.00000 0.00000 2.13144 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00059 -0.15608 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.06577 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.12160 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00239 -0.07566 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.00830 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01703 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5XX 0.00000 0.00006 -0.00563 0.00000 0.00000 121 5YY 0.00000 0.00006 -0.00359 0.00000 0.00000 122 5ZZ 0.00000 0.00006 -0.00360 0.00000 0.00000 123 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.13095 112 3S 0.00000 1.26490 113 3PX 0.00000 0.00000 0.67363 114 3PY 0.00000 0.00000 0.00000 1.10939 115 3PZ -0.12116 0.00000 0.00000 0.00000 1.10558 116 4S 0.00000 0.43773 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.16007 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.35699 0.00000 119 4PZ -0.01700 0.00000 0.00000 0.00000 0.35610 120 5XX 0.00000 0.00356 0.00000 0.00000 0.00000 121 5YY 0.00000 -0.01644 0.00000 0.00000 0.00000 122 5ZZ 0.00000 -0.01632 0.00000 0.00000 0.00000 123 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.26872 117 4PX 0.00000 0.11432 118 4PY 0.00000 0.00000 0.29856 119 4PZ 0.00000 0.00000 0.00000 0.29780 120 5XX -0.00403 0.00000 0.00000 0.00000 0.00782 121 5YY -0.00354 0.00000 0.00000 0.00000 -0.00041 122 5ZZ -0.00365 0.00000 0.00000 0.00000 -0.00041 123 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 5YY 0.00145 122 5ZZ 0.00046 0.00145 123 5XY 0.00000 0.00000 0.00119 124 5XZ 0.00000 0.00000 0.00000 0.00124 125 5YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 S 1S 1.99861 2 2S 1.99062 3 2PX 1.98878 4 2PY 1.98796 5 2PZ 1.98782 6 3S 1.37514 7 3PX 0.91739 8 3PY 0.80748 9 3PZ 0.80574 10 4S 0.38915 11 4PX 0.29972 12 4PY 0.17596 13 4PZ 0.16813 14 5XX 0.08495 15 5YY 0.03046 16 5ZZ 0.03031 17 5XY 0.03921 18 5XZ 0.03913 19 5YZ 0.15556 20 2 Cl 1S 1.99866 21 2S 1.98833 22 2PX 1.99257 23 2PY 1.99000 24 2PZ 1.99027 25 3S 1.49273 26 3PX 1.34533 27 3PY 1.09311 28 3PZ 1.12294 29 4S 0.52391 30 4PX 0.62621 31 4PY 0.44434 32 4PZ 0.45311 33 5XX -0.02336 34 5YY -0.00598 35 5ZZ -0.00852 36 5XY 0.00125 37 5XZ 0.00111 38 5YZ 0.00895 39 3 Cl 1S 1.99866 40 2S 1.98835 41 2PX 1.98764 42 2PY 1.99261 43 2PZ 1.99259 44 3S 1.49258 45 3PX 0.87780 46 3PY 1.34751 47 3PZ 1.34391 48 4S 0.52301 49 4PX 0.25387 50 4PY 0.62741 51 4PZ 0.62790 52 5XX 0.01670 53 5YY -0.02330 54 5ZZ -0.02317 55 5XY 0.00231 56 5XZ 0.00239 57 5YZ 0.00044 58 4 Cl 1S 1.99866 59 2S 1.98833 60 2PX 1.99257 61 2PY 1.99000 62 2PZ 1.99027 63 3S 1.49273 64 3PX 1.34533 65 3PY 1.09311 66 3PZ 1.12294 67 4S 0.52391 68 4PX 0.62621 69 4PY 0.44434 70 4PZ 0.45311 71 5XX -0.02336 72 5YY -0.00598 73 5ZZ -0.00852 74 5XY 0.00125 75 5XZ 0.00111 76 5YZ 0.00895 77 5 F 1S 1.99310 78 2S 0.95429 79 2PX 1.19386 80 2PY 1.04857 81 2PZ 1.03648 82 3S 0.98276 83 3PX 0.74702 84 3PY 0.64591 85 3PZ 0.64073 86 4XX 0.00542 87 4YY 0.01927 88 4ZZ 0.02148 89 4XY 0.00191 90 4XZ 0.00199 91 4YZ 0.00697 92 6 F 1S 1.99310 93 2S 0.95429 94 2PX 1.19386 95 2PY 1.04857 96 2PZ 1.03648 97 3S 0.98276 98 3PX 0.74702 99 3PY 0.64591 100 3PZ 0.64073 101 4XX 0.00542 102 4YY 0.01927 103 4ZZ 0.02148 104 4XY 0.00191 105 4XZ 0.00199 106 4YZ 0.00697 107 7 Cl 1S 1.99866 108 2S 1.98835 109 2PX 1.98764 110 2PY 1.99261 111 2PZ 1.99259 112 3S 1.49258 113 3PX 0.87780 114 3PY 1.34751 115 3PZ 1.34391 116 4S 0.52301 117 4PX 0.25387 118 4PY 0.62741 119 4PZ 0.62790 120 5XX 0.01670 121 5YY -0.02330 122 5ZZ -0.02317 123 5XY 0.00231 124 5XZ 0.00239 125 5YZ 0.00044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.498195 0.149838 0.159200 0.149838 0.077925 0.077925 2 Cl 0.149838 17.096369 -0.068778 -0.054236 0.002908 -0.022365 3 Cl 0.159200 -0.068778 17.054722 -0.068778 -0.026697 -0.026697 4 Cl 0.149838 -0.054236 -0.068778 17.096369 -0.022365 0.002908 5 F 0.077925 0.002908 -0.026697 -0.022365 9.316701 -0.021997 6 F 0.077925 -0.022365 -0.026697 0.002908 -0.021997 9.316701 7 Cl 0.159200 -0.068778 0.006230 -0.068778 -0.026697 -0.026697 7 1 S 0.159200 2 Cl -0.068778 3 Cl 0.006230 4 Cl -0.068778 5 F -0.026697 6 F -0.026697 7 Cl 17.054722 Mulliken charges: 1 1 S 0.727879 2 Cl -0.034959 3 Cl -0.029202 4 Cl -0.034959 5 F -0.299778 6 F -0.299778 7 Cl -0.029202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.727879 2 Cl -0.034959 3 Cl -0.029202 4 Cl -0.034959 5 F -0.299778 6 F -0.299778 7 Cl -0.029202 Electronic spatial extent (au): = 1449.2834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3689 Tot= 0.3689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1063 YY= -73.6924 ZZ= -73.5942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0246 YY= -0.5615 ZZ= -0.4632 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.9323 XYY= 0.0000 XXY= 0.0000 XXZ= 6.4447 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.9106 YYYY= -506.2765 ZZZZ= -435.2246 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -219.4985 XXZZ= -206.1611 YYZZ= -145.9399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.827200535199D+02 E-N=-7.558350052029D+03 KE= 2.430436479367D+03 Symmetry A1 KE= 1.238533156402D+03 Symmetry A2 KE= 9.823953444302D+01 Symmetry B1 KE= 5.020730801933D+02 Symmetry B2 KE= 5.915907083287D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.589050 136.906866 2 (B2)--O -101.589050 136.906858 3 (A1)--O -101.586282 136.906822 4 (B1)--O -101.586281 136.906844 5 (A1)--O -89.244290 120.982254 6 (A1)--O -24.765067 37.077996 7 (B2)--O -24.765065 37.080183 8 (B2)--O -9.507051 21.545922 9 (A1)--O -9.507034 21.546001 10 (B1)--O -9.504538 21.545814 11 (A1)--O -9.504533 21.545634 12 (A1)--O -8.263914 18.531271 13 (A1)--O -7.272593 20.533724 14 (B2)--O -7.272578 20.535044 15 (A1)--O -7.270076 20.531899 16 (B1)--O -7.270058 20.534637 17 (B2)--O -7.260022 20.551974 18 (A1)--O -7.260012 20.554657 19 (B1)--O -7.260011 20.552494 20 (A2)--O -7.260010 20.552471 21 (B1)--O -7.257495 20.553003 22 (A1)--O -7.257494 20.553172 23 (B2)--O -7.257452 20.552906 24 (A2)--O -7.257451 20.552969 25 (B2)--O -6.228821 17.522954 26 (A1)--O -6.228564 17.520328 27 (B1)--O -6.226864 17.528192 28 (A1)--O -1.304566 3.399358 29 (B2)--O -1.244118 3.860195 30 (A1)--O -0.966910 2.801065 31 (B1)--O -0.877626 2.911460 32 (B2)--O -0.857751 3.145441 33 (A1)--O -0.847426 3.246586 34 (A1)--O -0.764321 3.519487 35 (B2)--O -0.612692 2.980429 36 (A1)--O -0.604071 2.810080 37 (B1)--O -0.583930 2.583197 38 (A1)--O -0.502448 2.909049 39 (A2)--O -0.487198 2.972166 40 (B2)--O -0.463604 3.100615 41 (B1)--O -0.458030 2.716397 42 (B2)--O -0.416334 2.963116 43 (A1)--O -0.405895 2.523549 44 (A2)--O -0.381725 2.373298 45 (B1)--O -0.374779 2.550358 46 (A1)--O -0.372107 2.435390 47 (A1)--O -0.355916 2.431391 48 (B2)--O -0.355212 2.443109 49 (B2)--O -0.339229 2.606606 50 (B1)--O -0.332379 2.654144 51 (A2)--O -0.330371 2.668862 52 (A1)--V -0.226582 3.370761 53 (B1)--V -0.112952 3.265255 54 (B2)--V -0.058164 3.624491 55 (A1)--V -0.027442 3.997823 56 (A1)--V 0.255574 2.087127 57 (A1)--V 0.307235 2.439666 58 (B1)--V 0.307670 2.544597 59 (B2)--V 0.320419 2.515841 60 (A1)--V 0.346415 2.184929 61 (B1)--V 0.365370 2.662872 62 (A2)--V 0.368595 2.958982 63 (A1)--V 0.370601 2.393137 64 (B2)--V 0.394409 2.157015 65 (B1)--V 0.400836 2.484201 66 (A1)--V 0.403076 2.565368 67 (B2)--V 0.421411 2.582504 68 (A1)--V 0.442269 2.642693 69 (B1)--V 0.485212 2.544701 70 (B2)--V 0.496417 2.690513 71 (A2)--V 0.508256 2.658861 72 (A1)--V 0.523363 2.499047 73 (A1)--V 0.531313 2.610710 74 (A2)--V 0.535061 2.327700 75 (B1)--V 0.541882 2.552086 76 (B2)--V 0.574631 2.449527 77 (A1)--V 0.605290 3.113151 78 (B1)--V 0.664148 2.786437 79 (B2)--V 0.666106 3.338782 80 (A1)--V 0.677740 3.219000 81 (B2)--V 0.806826 2.667270 82 (A2)--V 0.809997 2.691841 83 (A1)--V 0.825115 2.676884 84 (B1)--V 0.830827 2.626771 85 (B1)--V 0.832025 2.626732 86 (A2)--V 0.832366 2.632463 87 (A1)--V 0.835896 2.637725 88 (B2)--V 0.845936 2.674143 89 (A2)--V 0.856519 2.692124 90 (B1)--V 0.859729 2.704848 91 (A1)--V 0.865436 2.773736 92 (B2)--V 0.866117 2.797052 93 (A2)--V 0.868819 2.732935 94 (A1)--V 0.927867 3.025256 95 (B1)--V 0.950775 3.124986 96 (B2)--V 0.955842 2.952203 97 (B2)--V 1.121152 3.548970 98 (A1)--V 1.125276 4.189618 99 (B1)--V 1.164591 3.112638 100 (A1)--V 1.180096 3.127737 101 (B2)--V 1.216844 3.723886 102 (A1)--V 1.223482 3.074192 103 (A2)--V 1.248722 4.502846 104 (A1)--V 1.313666 4.008436 105 (B2)--V 1.388315 4.261773 106 (B1)--V 1.422399 4.196266 107 (B1)--V 1.759009 2.798076 108 (B2)--V 1.787563 2.981491 109 (A2)--V 1.798746 2.842574 110 (A1)--V 1.815665 3.005217 111 (A2)--V 1.846902 3.083890 112 (B2)--V 1.909872 3.572613 113 (A1)--V 1.939708 3.297061 114 (B1)--V 2.008566 3.559042 115 (B2)--V 2.009269 3.591322 116 (A1)--V 2.126944 4.012272 117 (A1)--V 2.572323 6.365101 118 (B2)--V 2.650070 5.673089 119 (A1)--V 3.846861 12.387694 120 (A1)--V 4.119856 14.914251 121 (B2)--V 4.215991 14.779710 122 (B1)--V 4.222690 14.890449 123 (A1)--V 4.242900 14.856683 124 (B2)--V 4.498780 12.870239 125 (A1)--V 5.178884 14.575853 Total kinetic energy from orbitals= 2.430436479367D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402325/Gau-29924.EIn" output file "/scratch/webmo-13362/402325/Gau-29924.EOu" message file "/scratch/webmo-13362/402325/Gau-29924.EMs" fchk file "/scratch/webmo-13362/402325/Gau-29924.EFC" mat. el file "/scratch/webmo-13362/402325/Gau-29924.EUF" Writing Wrt12E file "/scratch/webmo-13362/402325/Gau-29924.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: SCl4F2 (cis) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.69892 2 S 1 s Cor( 2s) 1.99998 -8.80884 3 S 1 s Val( 3s) 1.46455 -0.74629 4 S 1 s Ryd( 4s) 0.00437 0.85876 5 S 1 s Ryd( 5s) 0.00007 3.68949 6 S 1 px Cor( 2p) 1.99998 -6.22677 7 S 1 px Val( 3p) 1.13487 -0.41404 8 S 1 px Ryd( 4p) 0.01016 0.50398 9 S 1 py Cor( 2p) 1.99998 -6.22873 10 S 1 py Val( 3p) 0.89856 -0.34114 11 S 1 py Ryd( 4p) 0.01568 0.45517 12 S 1 pz Cor( 2p) 1.99998 -6.22851 13 S 1 pz Val( 3p) 0.88301 -0.33305 14 S 1 pz Ryd( 4p) 0.01721 0.44003 15 S 1 dxy Ryd( 3d) 0.01448 0.58921 16 S 1 dxz Ryd( 3d) 0.01470 0.60264 17 S 1 dyz Ryd( 3d) 0.04221 0.87350 18 S 1 dx2y2 Ryd( 3d) 0.04044 0.69923 19 S 1 dz2 Ryd( 3d) 0.02505 0.66633 20 Cl 2 s Cor( 1s) 2.00000 -101.46018 21 Cl 2 s Cor( 2s) 1.99999 -9.63564 22 Cl 2 s Val( 3s) 1.93799 -0.80439 23 Cl 2 s Ryd( 4s) 0.00206 0.62684 24 Cl 2 s Ryd( 5s) 0.00002 4.20018 25 Cl 2 px Cor( 2p) 2.00000 -7.25998 26 Cl 2 px Val( 3p) 1.97923 -0.35963 27 Cl 2 px Ryd( 4p) 0.00078 0.48518 28 Cl 2 py Cor( 2p) 1.99999 -7.26664 29 Cl 2 py Val( 3p) 1.58559 -0.35178 30 Cl 2 py Ryd( 4p) 0.00119 0.50298 31 Cl 2 pz Cor( 2p) 1.99999 -7.26592 32 Cl 2 pz Val( 3p) 1.61323 -0.35111 33 Cl 2 pz Ryd( 4p) 0.00128 0.50724 34 Cl 2 dxy Ryd( 3d) 0.00062 0.85372 35 Cl 2 dxz Ryd( 3d) 0.00053 0.85203 36 Cl 2 dyz Ryd( 3d) 0.00407 0.94489 37 Cl 2 dx2y2 Ryd( 3d) 0.00151 0.86879 38 Cl 2 dz2 Ryd( 3d) 0.00115 0.90001 39 Cl 3 s Cor( 1s) 2.00000 -101.48543 40 Cl 3 s Cor( 2s) 1.99999 -9.60512 41 Cl 3 s Val( 3s) 1.93706 -0.80191 42 Cl 3 s Ryd( 4s) 0.00270 0.57695 43 Cl 3 s Ryd( 5s) 0.00002 4.21161 44 Cl 3 px Cor( 2p) 1.99999 -7.27001 45 Cl 3 px Val( 3p) 1.22410 -0.34232 46 Cl 3 px Ryd( 4p) 0.00219 0.51509 47 Cl 3 py Cor( 2p) 2.00000 -7.25743 48 Cl 3 py Val( 3p) 1.97515 -0.35691 49 Cl 3 py Ryd( 4p) 0.00091 0.48285 50 Cl 3 pz Cor( 2p) 2.00000 -7.25751 51 Cl 3 pz Val( 3p) 1.97298 -0.35696 52 Cl 3 pz Ryd( 4p) 0.00091 0.48422 53 Cl 3 dxy Ryd( 3d) 0.00122 0.89268 54 Cl 3 dxz Ryd( 3d) 0.00129 0.88938 55 Cl 3 dyz Ryd( 3d) 0.00016 0.84227 56 Cl 3 dx2y2 Ryd( 3d) 0.00423 0.97069 57 Cl 3 dz2 Ryd( 3d) 0.00143 0.87877 58 Cl 4 s Cor( 1s) 2.00000 -101.46018 59 Cl 4 s Cor( 2s) 1.99999 -9.63564 60 Cl 4 s Val( 3s) 1.93799 -0.80439 61 Cl 4 s Ryd( 4s) 0.00206 0.62684 62 Cl 4 s Ryd( 5s) 0.00002 4.20018 63 Cl 4 px Cor( 2p) 2.00000 -7.25998 64 Cl 4 px Val( 3p) 1.97923 -0.35963 65 Cl 4 px Ryd( 4p) 0.00078 0.48518 66 Cl 4 py Cor( 2p) 1.99999 -7.26664 67 Cl 4 py Val( 3p) 1.58559 -0.35178 68 Cl 4 py Ryd( 4p) 0.00119 0.50298 69 Cl 4 pz Cor( 2p) 1.99999 -7.26592 70 Cl 4 pz Val( 3p) 1.61323 -0.35111 71 Cl 4 pz Ryd( 4p) 0.00128 0.50724 72 Cl 4 dxy Ryd( 3d) 0.00062 0.85372 73 Cl 4 dxz Ryd( 3d) 0.00053 0.85203 74 Cl 4 dyz Ryd( 3d) 0.00407 0.94489 75 Cl 4 dx2y2 Ryd( 3d) 0.00151 0.86879 76 Cl 4 dz2 Ryd( 3d) 0.00115 0.90001 77 F 5 s Cor( 1s) 2.00000 -24.76503 78 F 5 s Val( 2s) 1.91401 -1.13738 79 F 5 s Ryd( 3s) 0.00454 1.83366 80 F 5 s Ryd( 4s) 0.00016 3.86209 81 F 5 px Val( 2p) 1.96476 -0.46709 82 F 5 px Ryd( 3p) 0.00056 1.29058 83 F 5 py Val( 2p) 1.78963 -0.47668 84 F 5 py Ryd( 3p) 0.00054 1.68096 85 F 5 pz Val( 2p) 1.78023 -0.47801 86 F 5 pz Ryd( 3p) 0.00073 1.63341 87 F 5 dxy Ryd( 3d) 0.00120 1.80900 88 F 5 dxz Ryd( 3d) 0.00128 1.81001 89 F 5 dyz Ryd( 3d) 0.00276 2.12570 90 F 5 dx2y2 Ryd( 3d) 0.00126 1.90174 91 F 5 dz2 Ryd( 3d) 0.00211 1.86506 92 F 6 s Cor( 1s) 2.00000 -24.76503 93 F 6 s Val( 2s) 1.91401 -1.13738 94 F 6 s Ryd( 3s) 0.00454 1.83366 95 F 6 s Ryd( 4s) 0.00016 3.86209 96 F 6 px Val( 2p) 1.96476 -0.46709 97 F 6 px Ryd( 3p) 0.00056 1.29058 98 F 6 py Val( 2p) 1.78963 -0.47668 99 F 6 py Ryd( 3p) 0.00054 1.68096 100 F 6 pz Val( 2p) 1.78023 -0.47801 101 F 6 pz Ryd( 3p) 0.00073 1.63341 102 F 6 dxy Ryd( 3d) 0.00120 1.80900 103 F 6 dxz Ryd( 3d) 0.00128 1.81001 104 F 6 dyz Ryd( 3d) 0.00276 2.12570 105 F 6 dx2y2 Ryd( 3d) 0.00126 1.90174 106 F 6 dz2 Ryd( 3d) 0.00211 1.86506 107 Cl 7 s Cor( 1s) 2.00000 -101.48543 108 Cl 7 s Cor( 2s) 1.99999 -9.60512 109 Cl 7 s Val( 3s) 1.93706 -0.80191 110 Cl 7 s Ryd( 4s) 0.00270 0.57695 111 Cl 7 s Ryd( 5s) 0.00002 4.21161 112 Cl 7 px Cor( 2p) 1.99999 -7.27001 113 Cl 7 px Val( 3p) 1.22410 -0.34232 114 Cl 7 px Ryd( 4p) 0.00219 0.51509 115 Cl 7 py Cor( 2p) 2.00000 -7.25743 116 Cl 7 py Val( 3p) 1.97515 -0.35691 117 Cl 7 py Ryd( 4p) 0.00091 0.48285 118 Cl 7 pz Cor( 2p) 2.00000 -7.25751 119 Cl 7 pz Val( 3p) 1.97298 -0.35696 120 Cl 7 pz Ryd( 4p) 0.00091 0.48422 121 Cl 7 dxy Ryd( 3d) 0.00122 0.89268 122 Cl 7 dxz Ryd( 3d) 0.00129 0.88938 123 Cl 7 dyz Ryd( 3d) 0.00016 0.84227 124 Cl 7 dx2y2 Ryd( 3d) 0.00423 0.97069 125 Cl 7 dz2 Ryd( 3d) 0.00143 0.87877 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 1.43470 9.99993 4.38098 0.18438 14.56530 Cl 2 -0.12923 9.99998 7.11604 0.01320 17.12923 Cl 3 -0.12434 9.99998 7.10930 0.01507 17.12434 Cl 4 -0.12923 9.99998 7.11604 0.01320 17.12923 F 5 -0.46378 2.00000 7.44863 0.01515 9.46378 F 6 -0.46378 2.00000 7.44863 0.01515 9.46378 Cl 7 -0.12434 9.99998 7.10930 0.01507 17.12434 ==================================================================== * Total * 0.00000 53.99985 47.72893 0.27122 102.00000 Natural Population --------------------------------------------------------- Core 53.99985 ( 99.9997% of 54) Valence 47.72893 ( 99.4353% of 48) Natural Minimal Basis 101.72878 ( 99.7341% of 102) Natural Rydberg Basis 0.27122 ( 0.2659% of 102) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.46)3p( 2.92)3d( 0.14)4p( 0.04) Cl 2 [core]3s( 1.94)3p( 5.18)3d( 0.01) Cl 3 [core]3s( 1.94)3p( 5.17)3d( 0.01) Cl 4 [core]3s( 1.94)3p( 5.18)3d( 0.01) F 5 [core]2s( 1.91)2p( 5.53)3d( 0.01) F 6 [core]2s( 1.91)2p( 5.53)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 97.81113 4.18887 27 1 0 23 5 5 2 2 1.88 98.15188 3.84812 27 2 0 22 4 5 3 2 1.80 99.41149 2.58851 27 4 0 20 2 5 4 2 1.79 100.02505 1.97495 27 5 0 19 1 5 5 2 1.70 100.02505 1.97495 27 5 0 19 1 5 6 2 1.63 100.02505 1.97495 27 5 0 19 1 5 7 2 1.61 100.02505 1.97495 27 5 0 19 1 5 8 2 1.54 99.64143 2.35857 27 3 0 21 1 4 9 2 1.52 99.08339 2.91661 27 4 0 20 0 5 10 2 1.45 99.08339 2.91661 27 4 0 20 0 5 11 2 1.41 99.08339 2.91661 27 4 0 20 0 5 12 2 1.79 100.02505 1.97495 27 5 0 19 1 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 53.99985 (100.000% of 54) Valence Lewis 46.02520 ( 95.886% of 48) ================== ============================= Total Lewis 100.02505 ( 98.064% of 102) ----------------------------------------------------- Valence non-Lewis 1.74081 ( 1.707% of 102) Rydberg non-Lewis 0.23413 ( 0.230% of 102) ================== ============================= Total non-Lewis 1.97495 ( 1.936% 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)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (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 16. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) 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 22. (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 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. (1.99999) 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. (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 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. (1.98235) LP ( 1)Cl 2 s( 94.26%)p 0.06( 5.74%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 -0.1355 0.0034 0.0000 -0.1975 0.0035 0.0000 0.0000 0.0023 -0.0016 -0.0002 29. (1.97999) LP ( 2)Cl 2 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 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0119 0.0000 0.0000 0.0000 30. (1.97454) LP ( 3)Cl 2 s( 0.22%)p99.99( 99.75%)d 0.15( 0.03%) 0.0000 0.0000 0.0468 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7012 -0.0045 0.0000 0.7112 0.0027 0.0000 0.0000 0.0017 0.0090 0.0156 31. (1.18640) LP ( 4)Cl 2 s( 5.49%)p17.13( 94.08%)d 0.08( 0.43%) 0.0000 0.0000 0.2343 -0.0051 -0.0033 0.0000 0.0000 0.0000 0.0000 0.6982 -0.0096 0.0000 0.6729 -0.0194 0.0000 0.0000 0.0568 -0.0303 0.0132 32. (1.98756) LP ( 1)Cl 3 s( 93.72%)p 0.07( 6.28%)d 0.00( 0.00%) 0.0000 0.0000 0.9681 0.0015 0.0005 0.0000 -0.2498 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0193 0.0002 0.0000 -0.0005 0.0000 0.0011 -0.0006 33. (1.97591) 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 0.0000 0.0000 0.0000 0.9998 0.0074 0.0000 0.0000 0.0000 0.0181 0.0000 -0.0015 0.0000 0.0000 34. (1.97526) LP ( 3)Cl 3 s( 0.09%)p99.99( 99.88%)d 0.39( 0.03%) 0.0000 0.0000 0.0295 0.0000 -0.0002 0.0000 0.0370 -0.0006 0.0000 0.0000 0.0000 0.0000 0.9987 0.0077 0.0000 0.0181 0.0000 0.0015 -0.0028 35. (1.98235) LP ( 1)Cl 4 s( 94.26%)p 0.06( 5.74%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.1355 -0.0034 0.0000 -0.1975 0.0035 0.0000 0.0000 -0.0023 -0.0016 -0.0002 36. (1.97999) 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 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0119 0.0000 0.0000 0.0000 37. (1.97454) LP ( 3)Cl 4 s( 0.22%)p99.99( 99.75%)d 0.15( 0.03%) 0.0000 0.0000 0.0468 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.7012 0.0045 0.0000 0.7112 0.0027 0.0000 0.0000 -0.0017 0.0090 0.0156 38. (1.98197) LP ( 1) F 5 s( 84.28%)p 0.19( 15.71%)d 0.00( 0.00%) 0.0000 0.9181 -0.0035 0.0003 0.0000 0.0000 0.3050 -0.0042 0.2531 -0.0040 0.0000 0.0000 -0.0046 0.0028 -0.0003 39. (1.96709) LP ( 2) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.0248 0.0000 0.0000 0.0000 40. (1.95995) LP ( 3) F 5 s( 0.15%)p99.99( 99.74%)d 0.79( 0.12%) 0.0000 0.0383 0.0009 -0.0001 0.0000 0.0000 -0.7035 0.0004 0.7089 -0.0010 0.0000 0.0000 0.0013 -0.0169 -0.0296 41. (1.98197) LP ( 1) F 6 s( 84.28%)p 0.19( 15.71%)d 0.00( 0.00%) 0.0000 0.9181 -0.0035 0.0003 0.0000 0.0000 -0.3050 0.0042 0.2531 -0.0040 0.0000 0.0000 0.0046 0.0028 -0.0003 42. (1.96709) 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 0.9994 0.0018 0.0000 0.0000 0.0000 0.0000 0.0239 -0.0248 0.0000 0.0000 0.0000 43. (1.95995) LP ( 3) F 6 s( 0.15%)p99.99( 99.74%)d 0.79( 0.12%) 0.0000 0.0383 0.0009 -0.0001 0.0000 0.0000 0.7035 -0.0004 0.7089 -0.0010 0.0000 0.0000 -0.0013 -0.0169 -0.0296 44. (1.98756) LP ( 1)Cl 7 s( 93.72%)p 0.07( 6.28%)d 0.00( 0.00%) 0.0000 0.0000 0.9681 0.0015 0.0005 0.0000 0.2498 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0193 0.0002 0.0000 0.0005 0.0000 0.0011 -0.0006 45. (1.97591) 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 0.0074 0.0000 0.0000 0.0000 -0.0181 0.0000 -0.0015 0.0000 0.0000 46. (1.97526) LP ( 3)Cl 7 s( 0.09%)p99.99( 99.88%)d 0.39( 0.03%) 0.0000 0.0000 0.0295 0.0000 -0.0002 0.0000 -0.0370 0.0006 0.0000 0.0000 0.0000 0.0000 0.9987 0.0077 0.0000 -0.0181 0.0000 0.0015 -0.0028 47. (1.80736) BD ( 1) S 1-Cl 3 ( 42.77%) 0.6540* S 1 s( 23.30%)p 2.25( 52.36%)d 1.04( 24.33%) 0.0000 0.0000 0.4801 0.0502 -0.0071 0.0000 -0.7071 -0.0045 0.0000 -0.1264 0.0220 0.0000 -0.0809 -0.0253 0.0000 0.0016 0.2019 0.3897 -0.2252 ( 57.23%) 0.7565*Cl 3 s( 6.24%)p14.93( 93.21%)d 0.09( 0.54%) 0.0000 0.0000 0.2479 -0.0309 -0.0032 0.0000 0.9637 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0430 -0.0036 0.0000 -0.0089 0.0000 0.0636 -0.0363 48. (1.79893) BD ( 1) S 1-Cl 4 ( 42.09%) 0.6487* S 1 s( 24.82%)p 2.06( 51.01%)d 0.97( 24.17%) 0.0000 0.0000 0.4980 -0.0132 0.0053 0.0000 0.0000 0.0000 0.0000 0.3903 -0.0250 0.0000 -0.5973 0.0173 0.0000 0.0000 -0.2965 -0.3388 0.1975 ( 57.91%) 0.7610*Cl 4 s( 5.56%)p16.90( 93.92%)d 0.09( 0.52%) 0.0000 0.0000 0.2341 -0.0278 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.6973 0.0248 0.0000 0.6720 -0.0286 0.0000 0.0000 -0.0623 -0.0333 0.0138 49. (1.96761) BD ( 1) S 1- F 5 ( 26.92%) 0.5188* S 1 s( 9.46%)p 9.29( 87.85%)d 0.28( 2.69%) 0.0000 0.0000 0.3036 -0.0492 0.0037 0.0000 0.0000 0.0000 0.0000 0.6589 0.0425 0.0000 0.6641 0.0401 0.0000 0.0000 0.1440 -0.0689 0.0371 ( 73.08%) 0.8549* F 5 s( 15.55%)p 5.42( 84.21%)d 0.02( 0.24%) 0.0000 0.3943 -0.0071 -0.0007 0.0000 0.0000 -0.6406 0.0038 -0.6570 0.0023 0.0000 0.0000 0.0423 -0.0199 0.0134 50. (1.88830) BD ( 1) S 1- F 6 ( 21.77%) 0.4665* S 1 s( 20.01%)p 2.66( 53.27%)d 1.34( 26.72%) 0.0000 0.0000 0.4414 -0.0723 0.0086 0.0000 0.0000 0.0000 0.0000 -0.5992 -0.0628 0.0000 0.4078 0.0579 0.0000 0.0000 -0.3147 -0.3559 0.2037 ( 78.23%) 0.8845* F 6 s( 15.55%)p 5.42( 84.21%)d 0.02( 0.24%) 0.0000 0.3943 -0.0071 -0.0007 0.0000 0.0000 0.6406 -0.0038 -0.6570 0.0023 0.0000 0.0000 -0.0423 -0.0199 0.0134 51. (1.80736) BD ( 1) S 1-Cl 7 ( 42.77%) 0.6540* S 1 s( 23.30%)p 2.25( 52.36%)d 1.04( 24.33%) 0.0000 0.0000 0.4801 0.0502 -0.0071 0.0000 0.7071 0.0045 0.0000 -0.1264 0.0220 0.0000 -0.0809 -0.0253 0.0000 -0.0016 0.2019 0.3897 -0.2252 ( 57.23%) 0.7565*Cl 7 s( 6.24%)p14.93( 93.21%)d 0.09( 0.54%) 0.0000 0.0000 0.2479 -0.0309 -0.0032 0.0000 -0.9637 0.0400 0.0000 0.0000 0.0000 0.0000 -0.0430 -0.0036 0.0000 0.0089 0.0000 0.0636 -0.0363 ---------------- non-Lewis ---------------------------------------------------- 52. (0.33490) BD*( 1) S 1-Cl 3 ( 57.23%) 0.7565* S 1 s( 23.30%)p 2.25( 52.36%)d 1.04( 24.33%) 0.0000 0.0000 0.4801 0.0502 -0.0071 0.0000 -0.7071 -0.0045 0.0000 -0.1264 0.0220 0.0000 -0.0809 -0.0253 0.0000 0.0016 0.2019 0.3897 -0.2252 ( 42.77%) -0.6540*Cl 3 s( 6.24%)p14.93( 93.21%)d 0.09( 0.54%) 0.0000 0.0000 0.2479 -0.0309 -0.0032 0.0000 0.9637 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0430 -0.0036 0.0000 -0.0089 0.0000 0.0636 -0.0363 53. (0.34102) BD*( 1) S 1-Cl 4 ( 57.91%) 0.7610* S 1 s( 24.82%)p 2.06( 51.01%)d 0.97( 24.17%) 0.0000 0.0000 0.4980 -0.0132 0.0053 0.0000 0.0000 0.0000 0.0000 0.3903 -0.0250 0.0000 -0.5973 0.0173 0.0000 0.0000 -0.2965 -0.3388 0.1975 ( 42.09%) -0.6487*Cl 4 s( 5.56%)p16.90( 93.92%)d 0.09( 0.52%) 0.0000 0.0000 0.2341 -0.0278 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.6973 0.0248 0.0000 0.6720 -0.0286 0.0000 0.0000 -0.0623 -0.0333 0.0138 54. (0.40722) BD*( 1) S 1- F 5 ( 73.08%) 0.8549* S 1 s( 9.46%)p 9.29( 87.85%)d 0.28( 2.69%) 0.0000 0.0000 0.3036 -0.0492 0.0037 0.0000 0.0000 0.0000 0.0000 0.6589 0.0425 0.0000 0.6641 0.0401 0.0000 0.0000 0.1440 -0.0689 0.0371 ( 26.92%) -0.5188* F 5 s( 15.55%)p 5.42( 84.21%)d 0.02( 0.24%) 0.0000 0.3943 -0.0071 -0.0007 0.0000 0.0000 -0.6406 0.0038 -0.6570 0.0023 0.0000 0.0000 0.0423 -0.0199 0.0134 55. (0.32278) BD*( 1) S 1- F 6 ( 78.23%) 0.8845* S 1 s( 20.01%)p 2.66( 53.27%)d 1.34( 26.72%) 0.0000 0.0000 0.4414 -0.0723 0.0086 0.0000 0.0000 0.0000 0.0000 -0.5992 -0.0628 0.0000 0.4078 0.0579 0.0000 0.0000 -0.3147 -0.3559 0.2037 ( 21.77%) -0.4665* F 6 s( 15.55%)p 5.42( 84.21%)d 0.02( 0.24%) 0.0000 0.3943 -0.0071 -0.0007 0.0000 0.0000 0.6406 -0.0038 -0.6570 0.0023 0.0000 0.0000 -0.0423 -0.0199 0.0134 56. (0.33490) BD*( 1) S 1-Cl 7 ( 57.23%) 0.7565* S 1 s( 23.30%)p 2.25( 52.36%)d 1.04( 24.33%) 0.0000 0.0000 0.4801 0.0502 -0.0071 0.0000 0.7071 0.0045 0.0000 -0.1264 0.0220 0.0000 -0.0809 -0.0253 0.0000 -0.0016 0.2019 0.3897 -0.2252 ( 42.77%) -0.6540*Cl 7 s( 6.24%)p14.93( 93.21%)d 0.09( 0.54%) 0.0000 0.0000 0.2479 -0.0309 -0.0032 0.0000 -0.9637 0.0400 0.0000 0.0000 0.0000 0.0000 -0.0430 -0.0036 0.0000 0.0089 0.0000 0.0636 -0.0363 57. (0.09908) RY ( 1) S 1 s( 0.71%)p10.29( 7.26%)d99.99( 92.04%) 0.0000 0.0000 -0.0574 0.0606 -0.0091 0.0000 0.0000 0.0000 0.0000 0.1473 -0.1614 0.0000 0.1364 -0.0788 0.0000 0.0000 -0.8230 0.4314 -0.2386 58. (0.01834) RY ( 2) S 1 s( 6.33%)p14.51( 91.93%)d 0.27( 1.74%) 0.0000 0.0000 0.0278 0.2501 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0805 0.0000 0.0472 -0.9542 0.0000 0.0000 0.0256 -0.1277 0.0200 59. (0.01745) RY ( 3) S 1 s( 0.19%)p 1.00( 0.19%)d99.99( 99.62%) 0.0000 0.0000 0.0025 0.0420 -0.0124 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0280 0.0000 0.0056 -0.0332 0.0000 0.0000 0.0049 0.4884 0.8704 60. (0.01534) RY ( 4) S 1 s( 0.03%)p99.99( 96.49%)d99.99( 3.47%) 0.0000 0.0000 0.0056 0.0167 0.0007 0.0000 0.0000 0.0000 0.0000 0.0263 -0.9795 0.0000 -0.0042 -0.0699 0.0000 0.0000 0.1809 -0.0216 0.0393 61. (0.01485) RY ( 5) S 1 s( 0.00%)p 1.00( 2.81%)d34.61( 97.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.1676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 0.0000 0.0000 0.0000 62. (0.01448) RY ( 6) 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 63. (0.01017) RY ( 7) S 1 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1676 0.0000 0.0000 0.0000 64. (0.00082) RY ( 8) S 1 s( 92.15%)p 0.08( 7.08%)d 0.01( 0.77%) 0.0000 0.0000 0.0015 0.9466 0.1594 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0430 0.2626 0.0000 0.0000 0.0003 -0.0863 0.0148 65. (0.00004) RY ( 9) S 1 s( 99.69%)p 0.00( 0.19%)d 0.00( 0.12%) 66. (0.00335) RY ( 1)Cl 2 s( 59.76%)p 0.59( 35.03%)d 0.09( 5.21%) 0.0000 0.0000 0.0041 0.7730 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0206 0.4619 0.0000 0.0201 0.3690 0.0000 0.0000 -0.1889 0.1128 0.0606 67. (0.00091) RY ( 2)Cl 2 s( 0.00%)p 1.00( 61.74%)d 0.62( 38.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.7857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4674 -0.4051 0.0000 0.0000 0.0000 68. (0.00064) RY ( 3)Cl 2 s( 0.48%)p99.99( 88.70%)d22.51( 10.82%) 0.0000 0.0000 -0.0005 0.0692 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0059 -0.6650 0.0000 -0.0054 0.6669 0.0000 0.0000 -0.0287 -0.1401 0.2962 69. (0.00052) RY ( 4)Cl 2 s( 0.07%)p86.86( 5.68%)d99.99( 94.25%) 0.0000 0.0000 -0.0041 0.0202 -0.0152 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0507 0.0000 -0.0239 -0.2317 0.0000 0.0000 0.2620 0.4000 0.8449 70. (0.00024) RY ( 5)Cl 2 s( 0.00%)p 1.00( 37.38%)d 1.68( 62.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.6111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4851 0.6252 0.0000 0.0000 0.0000 71. (0.00014) RY ( 6)Cl 2 s( 2.19%)p 2.61( 5.72%)d42.05( 92.09%) 0.0000 0.0000 -0.0115 0.1455 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0323 0.1511 0.0000 -0.0252 -0.1807 0.0000 0.0000 0.1715 -0.8931 0.3063 72. (0.00008) RY ( 7)Cl 2 s( 7.79%)p 0.22( 1.74%)d11.61( 90.47%) 73. (0.00005) RY ( 8)Cl 2 s( 32.54%)p 1.88( 61.16%)d 0.19( 6.30%) 74. (0.00003) RY ( 9)Cl 2 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 75. (0.00000) RY (10)Cl 2 s( 97.21%)p 0.02( 2.39%)d 0.00( 0.40%) 76. (0.00514) RY ( 1)Cl 3 s( 59.71%)p 0.57( 33.88%)d 0.11( 6.40%) 0.0000 0.0000 0.0119 0.7725 -0.0135 0.0000 0.0612 0.5696 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.1030 0.0000 0.1581 0.0000 -0.1742 0.0933 77. (0.00085) RY ( 2)Cl 3 s( 0.00%)p 1.00( 93.08%)d 0.07( 6.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 0.9647 0.0000 0.0000 0.0000 0.0545 0.0000 0.2574 0.0000 0.0000 78. (0.00075) RY ( 3)Cl 3 s( 0.60%)p99.99( 72.98%)d43.99( 26.42%) 0.0000 0.0000 -0.0026 0.0769 -0.0090 0.0000 -0.0076 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0151 0.8541 0.0000 0.4572 0.0000 0.2194 -0.0839 79. (0.00058) RY ( 4)Cl 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0580 0.0000 0.0000 0.0000 0.9981 0.0000 0.0058 0.0000 0.0000 80. (0.00050) RY ( 5)Cl 3 s( 0.29%)p90.63( 26.53%)d99.99( 73.18%) 0.0000 0.0000 0.0073 0.0433 0.0316 0.0000 0.0298 0.0987 0.0000 0.0000 0.0000 0.0000 0.0097 0.5045 0.0000 -0.7502 0.0000 -0.3129 0.2668 81. (0.00011) RY ( 6)Cl 3 s( 0.00%)p 1.00( 6.59%)d14.18( 93.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.2567 0.0000 0.0000 0.0000 -0.0205 0.0000 0.9663 0.0000 0.0000 82. (0.00008) RY ( 7)Cl 3 s( 39.90%)p 1.32( 52.58%)d 0.19( 7.53%) 83. (0.00005) RY ( 8)Cl 3 s( 1.13%)p11.21( 12.62%)d76.63( 86.25%) 84. (0.00003) RY ( 9)Cl 3 s( 0.11%)p 8.27( 0.87%)d99.99( 99.02%) 85. (0.00000) RY (10)Cl 3 s( 98.21%)p 0.01( 1.17%)d 0.01( 0.61%) 86. (0.00438) RY ( 1)Cl 4 s( 59.63%)p 0.60( 35.53%)d 0.08( 4.84%) 0.0000 0.0000 0.0110 0.7721 -0.0091 0.0000 0.0000 0.0000 0.0000 -0.0409 -0.4767 0.0000 0.0403 0.3531 0.0000 0.0000 0.1873 0.1089 0.0387 87. (0.00091) RY ( 2)Cl 4 s( 0.00%)p 1.00( 61.74%)d 0.62( 38.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.7857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4674 -0.4051 0.0000 0.0000 0.0000 88. (0.00065) RY ( 3)Cl 4 s( 0.81%)p99.99( 86.94%)d15.20( 12.25%) 0.0000 0.0000 -0.0010 0.0896 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0051 0.6495 0.0000 -0.0070 0.6689 0.0000 0.0000 0.0268 -0.1231 0.3266 89. (0.00052) RY ( 4)Cl 4 s( 0.11%)p64.54( 6.88%)d99.99( 93.01%) 0.0000 0.0000 -0.0043 0.0285 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0808 0.0000 -0.0241 -0.2484 0.0000 0.0000 -0.2586 0.4064 0.8355 90. (0.00024) RY ( 5)Cl 4 s( 0.00%)p 1.00( 37.38%)d 1.68( 62.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.6111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4851 0.6252 0.0000 0.0000 0.0000 91. (0.00014) RY ( 6)Cl 4 s( 2.18%)p 2.61( 5.70%)d42.23( 92.12%) 0.0000 0.0000 -0.0114 0.1452 -0.0246 0.0000 0.0000 0.0000 0.0000 0.0323 -0.1503 0.0000 -0.0252 -0.1809 0.0000 0.0000 -0.1722 -0.8931 0.3065 92. (0.00008) RY ( 7)Cl 4 s( 7.73%)p 0.24( 1.84%)d11.70( 90.43%) 93. (0.00005) RY ( 8)Cl 4 s( 32.30%)p 1.90( 61.30%)d 0.20( 6.39%) 94. (0.00003) RY ( 9)Cl 4 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 95. (0.00000) RY (10)Cl 4 s( 97.21%)p 0.02( 2.39%)d 0.00( 0.40%) 96. (0.00548) RY ( 1) F 5 s( 87.78%)p 0.13( 11.76%)d 0.01( 0.46%) 0.0000 0.0051 0.9369 -0.0008 0.0000 0.0000 -0.0051 -0.2060 -0.0081 -0.2739 0.0000 0.0000 -0.0615 -0.0165 -0.0243 97. (0.00066) RY ( 2) F 5 s( 1.10%)p79.13( 87.37%)d10.43( 11.52%) 0.0000 0.0018 0.0444 0.0952 0.0000 0.0000 0.0029 -0.6306 -0.0091 0.6899 0.0000 0.0000 -0.1461 -0.2490 -0.1785 98. (0.00056) RY ( 3) F 5 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 -0.0022 0.9965 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0486 0.0000 0.0000 0.0000 99. (0.00019) RY ( 4) F 5 s( 77.63%)p 0.12( 9.63%)d 0.16( 12.74%) 0.0000 0.0065 0.0752 0.8778 0.0000 0.0000 -0.0107 0.2921 -0.0117 0.1036 0.0000 0.0000 -0.2974 0.1569 -0.1195 100. (0.00011) RY ( 5) F 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0342 0.0187 0.0000 0.0000 0.0000 0.0000 0.7505 0.6598 0.0000 0.0000 0.0000 101. (0.00010) RY ( 6) F 5 s( 1.02%)p 2.87( 2.92%)d94.63( 96.07%) 0.0000 -0.0014 0.0209 0.0986 0.0000 0.0000 -0.0180 -0.1270 0.0245 0.1101 0.0000 0.0000 -0.1475 0.0602 0.9671 102. (0.00005) RY ( 7) F 5 s( 3.45%)p 2.48( 8.56%)d25.48( 87.98%) 103. (0.00004) RY ( 8) F 5 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 104. (0.00002) RY ( 9) F 5 s( 13.36%)p 0.19( 2.48%)d 6.30( 84.16%) 105. (0.00001) RY (10) F 5 s( 15.67%)p 4.95( 77.62%)d 0.43( 6.71%) 106. (0.00548) RY ( 1) F 6 s( 87.78%)p 0.13( 11.76%)d 0.01( 0.46%) 0.0000 0.0051 0.9369 -0.0008 0.0000 0.0000 0.0051 0.2060 -0.0081 -0.2739 0.0000 0.0000 0.0615 -0.0165 -0.0243 107. (0.00066) RY ( 2) F 6 s( 1.10%)p79.13( 87.37%)d10.43( 11.52%) 0.0000 0.0018 0.0444 0.0952 0.0000 0.0000 -0.0029 0.6306 -0.0091 0.6899 0.0000 0.0000 0.1461 -0.2490 -0.1785 108. (0.00056) RY ( 3) F 6 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 -0.0022 0.9965 0.0000 0.0000 0.0000 0.0000 0.0674 0.0486 0.0000 0.0000 0.0000 109. (0.00019) RY ( 4) F 6 s( 77.63%)p 0.12( 9.63%)d 0.16( 12.74%) 0.0000 0.0065 0.0752 0.8778 0.0000 0.0000 0.0107 -0.2921 -0.0117 0.1036 0.0000 0.0000 0.2974 0.1569 -0.1195 110. (0.00011) RY ( 5) F 6 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.0187 0.0000 0.0000 0.0000 0.0000 0.7505 -0.6598 0.0000 0.0000 0.0000 111. (0.00010) RY ( 6) F 6 s( 1.02%)p 2.87( 2.92%)d94.63( 96.07%) 0.0000 -0.0014 0.0209 0.0986 0.0000 0.0000 0.0180 0.1270 0.0245 0.1101 0.0000 0.0000 0.1475 0.0602 0.9671 112. (0.00005) RY ( 7) F 6 s( 3.45%)p 2.48( 8.56%)d25.48( 87.98%) 113. (0.00004) RY ( 8) F 6 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 114. (0.00002) RY ( 9) F 6 s( 13.36%)p 0.19( 2.48%)d 6.30( 84.16%) 115. (0.00001) RY (10) F 6 s( 15.67%)p 4.95( 77.62%)d 0.43( 6.71%) 116. (0.00514) RY ( 1)Cl 7 s( 59.71%)p 0.57( 33.88%)d 0.11( 6.40%) 0.0000 0.0000 0.0119 0.7725 -0.0135 0.0000 -0.0612 -0.5696 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.1030 0.0000 -0.1581 0.0000 -0.1742 0.0933 117. (0.00085) RY ( 2)Cl 7 s( 0.00%)p 1.00( 93.08%)d 0.07( 6.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 0.9647 0.0000 0.0000 0.0000 -0.0545 0.0000 0.2574 0.0000 0.0000 118. (0.00075) RY ( 3)Cl 7 s( 0.60%)p99.99( 72.98%)d43.99( 26.42%) 0.0000 0.0000 -0.0026 0.0769 -0.0090 0.0000 0.0076 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0151 0.8541 0.0000 -0.4572 0.0000 0.2194 -0.0839 119. (0.00058) RY ( 4)Cl 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0176 0.0580 0.0000 0.0000 0.0000 0.9981 0.0000 -0.0058 0.0000 0.0000 120. (0.00050) RY ( 5)Cl 7 s( 0.29%)p90.63( 26.53%)d99.99( 73.18%) 0.0000 0.0000 0.0073 0.0433 0.0316 0.0000 -0.0298 -0.0987 0.0000 0.0000 0.0000 0.0000 0.0097 0.5045 0.0000 0.7502 0.0000 -0.3129 0.2668 121. (0.00011) RY ( 6)Cl 7 s( 0.00%)p 1.00( 6.59%)d14.18( 93.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.2567 0.0000 0.0000 0.0000 0.0205 0.0000 0.9663 0.0000 0.0000 122. (0.00008) RY ( 7)Cl 7 s( 39.90%)p 1.32( 52.58%)d 0.19( 7.53%) 123. (0.00005) RY ( 8)Cl 7 s( 1.13%)p11.21( 12.62%)d76.63( 86.25%) 124. (0.00003) RY ( 9)Cl 7 s( 0.11%)p 8.27( 0.87%)d99.99( 99.02%) 125. (0.00000) RY (10)Cl 7 s( 98.21%)p 0.01( 1.17%)d 0.01( 0.61%) 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)Cl 2 -- -- 88.3 1.9 -- -- -- -- 30. LP ( 3)Cl 2 -- -- 41.9 270.0 -- -- -- -- 31. LP ( 4)Cl 2 -- -- 46.0 90.0 -- -- -- -- 33. LP ( 2)Cl 3 -- -- 90.2 87.5 -- -- -- -- 34. LP ( 3)Cl 3 -- -- 4.8 0.0 -- -- -- -- 36. LP ( 2)Cl 4 -- -- 88.3 181.9 -- -- -- -- 37. LP ( 3)Cl 4 -- -- 41.9 90.0 -- -- -- -- 39. LP ( 2) F 5 -- -- 90.2 180.2 -- -- -- -- 40. LP ( 3) F 5 -- -- 45.2 270.0 -- -- -- -- 42. LP ( 2) F 6 -- -- 90.2 179.8 -- -- -- -- 43. LP ( 3) F 6 -- -- 45.2 90.0 -- -- -- -- 45. LP ( 2)Cl 7 -- -- 90.2 92.5 -- -- -- -- 46. LP ( 3)Cl 7 -- -- 4.8 180.0 -- -- -- -- 47. BD ( 1) S 1-Cl 3 87.5 180.0 93.9 182.5 6.9 -- -- -- 48. BD ( 1) S 1-Cl 4 133.8 90.0 139.5 90.0 5.7 -- -- -- 49. BD ( 1) S 1- F 5 44.5 90.0 46.4 90.0 1.9 -- -- -- 50. BD ( 1) S 1- F 6 44.5 270.0 49.7 270.0 5.2 -- -- -- 51. BD ( 1) S 1-Cl 7 87.5 0.0 93.9 357.5 6.9 -- -- -- 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 5:- S 1-:Cl 2 53.3/46.7 3.5612 49 31 51 52 31 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 32. LP ( 1)Cl 3 56. BD*( 1) S 1-Cl 7 4.49 0.74 0.051 32. LP ( 1)Cl 3 63. RY ( 7) S 1 2.92 1.30 0.055 33. LP ( 2)Cl 3 53. BD*( 1) S 1-Cl 4 0.62 0.31 0.012 33. LP ( 2)Cl 3 54. BD*( 1) S 1- F 5 2.65 0.30 0.025 33. LP ( 2)Cl 3 55. BD*( 1) S 1- F 6 1.50 0.49 0.024 33. LP ( 2)Cl 3 60. RY ( 4) S 1 0.67 0.82 0.021 33. LP ( 2)Cl 3 62. RY ( 6) S 1 1.40 0.95 0.032 34. LP ( 3)Cl 3 53. BD*( 1) S 1-Cl 4 1.19 0.31 0.017 34. LP ( 3)Cl 3 54. BD*( 1) S 1- F 5 3.14 0.30 0.027 34. LP ( 3)Cl 3 55. BD*( 1) S 1- F 6 0.99 0.49 0.020 34. LP ( 3)Cl 3 58. RY ( 2) S 1 0.67 0.80 0.021 34. LP ( 3)Cl 3 61. RY ( 5) S 1 1.40 0.94 0.032 35. LP ( 1)Cl 4 55. BD*( 1) S 1- F 6 5.28 0.91 0.062 35. LP ( 1)Cl 4 58. RY ( 2) S 1 1.36 1.23 0.036 35. LP ( 1)Cl 4 60. RY ( 4) S 1 1.21 1.25 0.035 36. LP ( 2)Cl 4 52. BD*( 1) S 1-Cl 3 1.52 0.32 0.020 36. LP ( 2)Cl 4 56. BD*( 1) S 1-Cl 7 1.52 0.32 0.020 36. LP ( 2)Cl 4 61. RY ( 5) S 1 0.83 0.94 0.025 36. LP ( 2)Cl 4 62. RY ( 6) S 1 0.74 0.95 0.024 37. LP ( 3)Cl 4 54. BD*( 1) S 1- F 5 5.88 0.30 0.038 37. LP ( 3)Cl 4 59. RY ( 3) S 1 1.17 0.99 0.030 38. LP ( 1) F 5 58. RY ( 2) S 1 3.78 1.46 0.066 38. LP ( 1) F 5 60. RY ( 4) S 1 3.97 1.48 0.069 39. LP ( 2) F 5 52. BD*( 1) S 1-Cl 3 3.61 0.43 0.035 39. LP ( 2) F 5 56. BD*( 1) S 1-Cl 7 3.61 0.43 0.035 39. LP ( 2) F 5 61. RY ( 5) S 1 2.19 1.05 0.043 39. LP ( 2) F 5 62. RY ( 6) S 1 2.46 1.06 0.046 39. LP ( 2) F 5 63. RY ( 7) S 1 0.83 0.99 0.026 40. LP ( 3) F 5 53. BD*( 1) S 1-Cl 4 4.27 0.42 0.038 40. LP ( 3) F 5 55. BD*( 1) S 1- F 6 5.31 0.60 0.050 40. LP ( 3) F 5 59. RY ( 3) S 1 4.67 1.10 0.064 41. LP ( 1) F 6 53. BD*( 1) S 1-Cl 4 7.91 0.97 0.078 41. LP ( 1) F 6 54. BD*( 1) S 1- F 5 0.64 0.96 0.022 41. LP ( 1) F 6 58. RY ( 2) S 1 5.06 1.46 0.077 41. LP ( 1) F 6 60. RY ( 4) S 1 2.90 1.48 0.059 42. LP ( 2) F 6 52. BD*( 1) S 1-Cl 3 3.61 0.43 0.035 42. LP ( 2) F 6 56. BD*( 1) S 1-Cl 7 3.61 0.43 0.035 42. LP ( 2) F 6 61. RY ( 5) S 1 2.19 1.05 0.043 42. LP ( 2) F 6 62. RY ( 6) S 1 2.46 1.06 0.046 42. LP ( 2) F 6 63. RY ( 7) S 1 0.83 0.99 0.026 43. LP ( 3) F 6 54. BD*( 1) S 1- F 5 12.04 0.41 0.063 43. LP ( 3) F 6 59. RY ( 3) S 1 4.53 1.10 0.063 44. LP ( 1)Cl 7 52. BD*( 1) S 1-Cl 3 4.49 0.74 0.051 44. LP ( 1)Cl 7 63. RY ( 7) S 1 2.92 1.30 0.055 45. LP ( 2)Cl 7 53. BD*( 1) S 1-Cl 4 0.62 0.31 0.012 45. LP ( 2)Cl 7 54. BD*( 1) S 1- F 5 2.65 0.30 0.025 45. LP ( 2)Cl 7 55. BD*( 1) S 1- F 6 1.50 0.49 0.024 45. LP ( 2)Cl 7 60. RY ( 4) S 1 0.67 0.82 0.021 45. LP ( 2)Cl 7 62. RY ( 6) S 1 1.40 0.95 0.032 46. LP ( 3)Cl 7 53. BD*( 1) S 1-Cl 4 1.19 0.31 0.017 46. LP ( 3)Cl 7 54. BD*( 1) S 1- F 5 3.14 0.30 0.027 46. LP ( 3)Cl 7 55. BD*( 1) S 1- F 6 0.99 0.49 0.020 46. LP ( 3)Cl 7 58. RY ( 2) S 1 0.67 0.80 0.021 46. LP ( 3)Cl 7 61. RY ( 5) S 1 1.40 0.94 0.032 47. BD ( 1) S 1-Cl 3 52. BD*( 1) S 1-Cl 3 3.00 0.50 0.034 47. BD ( 1) S 1-Cl 3 53. BD*( 1) S 1-Cl 4 88.54 0.49 0.186 47. BD ( 1) S 1-Cl 3 54. BD*( 1) S 1- F 5 4.34 0.48 0.041 47. BD ( 1) S 1-Cl 3 55. BD*( 1) S 1- F 6 85.69 0.66 0.213 47. BD ( 1) S 1-Cl 3 56. BD*( 1) S 1-Cl 7 37.44 0.50 0.122 47. BD ( 1) S 1-Cl 3 64. RY ( 8) S 1 1.00 1.49 0.035 47. BD ( 1) S 1-Cl 3 91. RY ( 6)Cl 4 0.70 1.43 0.028 47. BD ( 1) S 1-Cl 3 92. RY ( 7)Cl 4 1.01 1.46 0.034 47. BD ( 1) S 1-Cl 3 96. RY ( 1) F 5 1.02 2.81 0.048 47. BD ( 1) S 1-Cl 3 106. RY ( 1) F 6 7.16 2.81 0.127 47. BD ( 1) S 1-Cl 3 112. RY ( 7) F 6 0.56 2.51 0.033 47. BD ( 1) S 1-Cl 3 114. RY ( 9) F 6 1.95 3.14 0.070 47. BD ( 1) S 1-Cl 3 115. RY (10) F 6 0.53 2.22 0.031 47. BD ( 1) S 1-Cl 3 123. RY ( 8)Cl 7 0.63 1.60 0.028 48. BD ( 1) S 1-Cl 4 52. BD*( 1) S 1-Cl 3 78.38 0.50 0.176 48. BD ( 1) S 1-Cl 4 53. BD*( 1) S 1-Cl 4 2.03 0.49 0.028 48. BD ( 1) S 1-Cl 4 54. BD*( 1) S 1- F 5 6.36 0.48 0.049 48. BD ( 1) S 1-Cl 4 55. BD*( 1) S 1- F 6 39.10 0.66 0.144 48. BD ( 1) S 1-Cl 4 56. BD*( 1) S 1-Cl 7 78.38 0.50 0.176 48. BD ( 1) S 1-Cl 4 57. RY ( 1) S 1 1.16 1.29 0.035 48. BD ( 1) S 1-Cl 4 83. RY ( 8)Cl 3 1.14 1.60 0.038 48. BD ( 1) S 1-Cl 4 106. RY ( 1) F 6 3.94 2.81 0.094 48. BD ( 1) S 1-Cl 4 114. RY ( 9) F 6 1.57 3.14 0.063 48. BD ( 1) S 1-Cl 4 123. RY ( 8)Cl 7 1.14 1.60 0.038 49. BD ( 1) S 1- F 5 52. BD*( 1) S 1-Cl 3 2.02 0.81 0.036 49. BD ( 1) S 1- F 5 53. BD*( 1) S 1-Cl 4 3.35 0.81 0.046 49. BD ( 1) S 1- F 5 54. BD*( 1) S 1- F 5 1.83 0.79 0.034 49. BD ( 1) S 1- F 5 55. BD*( 1) S 1- F 6 3.33 0.98 0.051 49. BD ( 1) S 1- F 5 56. BD*( 1) S 1-Cl 7 2.02 0.81 0.036 49. BD ( 1) S 1- F 5 57. RY ( 1) S 1 2.03 1.61 0.051 50. BD ( 1) S 1- F 6 52. BD*( 1) S 1-Cl 3 41.75 0.75 0.158 50. BD ( 1) S 1- F 6 53. BD*( 1) S 1-Cl 4 21.43 0.75 0.113 50. BD ( 1) S 1- F 6 54. BD*( 1) S 1- F 5 6.34 0.73 0.061 50. BD ( 1) S 1- F 6 55. BD*( 1) S 1- F 6 0.58 0.92 0.021 50. BD ( 1) S 1- F 6 56. BD*( 1) S 1-Cl 7 41.75 0.75 0.158 50. BD ( 1) S 1- F 6 106. RY ( 1) F 6 2.69 3.07 0.081 50. BD ( 1) S 1- F 6 114. RY ( 9) F 6 0.58 3.39 0.040 51. BD ( 1) S 1-Cl 7 52. BD*( 1) S 1-Cl 3 37.44 0.50 0.122 51. BD ( 1) S 1-Cl 7 53. BD*( 1) S 1-Cl 4 88.54 0.49 0.186 51. BD ( 1) S 1-Cl 7 54. BD*( 1) S 1- F 5 4.34 0.48 0.041 51. BD ( 1) S 1-Cl 7 55. BD*( 1) S 1- F 6 85.69 0.66 0.213 51. BD ( 1) S 1-Cl 7 56. BD*( 1) S 1-Cl 7 3.00 0.50 0.034 51. BD ( 1) S 1-Cl 7 64. RY ( 8) S 1 1.00 1.49 0.035 51. BD ( 1) S 1-Cl 7 83. RY ( 8)Cl 3 0.63 1.60 0.028 51. BD ( 1) S 1-Cl 7 91. RY ( 6)Cl 4 0.70 1.43 0.028 51. BD ( 1) S 1-Cl 7 92. RY ( 7)Cl 4 1.01 1.46 0.034 51. BD ( 1) S 1-Cl 7 96. RY ( 1) F 5 1.02 2.81 0.048 51. BD ( 1) S 1-Cl 7 106. RY ( 1) F 6 7.16 2.81 0.127 51. BD ( 1) S 1-Cl 7 112. RY ( 7) F 6 0.56 2.51 0.033 51. BD ( 1) S 1-Cl 7 114. RY ( 9) F 6 1.95 3.14 0.070 51. BD ( 1) S 1-Cl 7 115. RY (10) F 6 0.53 2.22 0.031 from unit 1 to unit 2 37. LP ( 3)Cl 4 69. RY ( 4)Cl 2 0.05 1.21 0.007 41. LP ( 1) F 6 69. RY ( 4)Cl 2 0.07 1.86 0.010 43. LP ( 3) F 6 66. RY ( 1)Cl 2 0.15 1.14 0.012 43. LP ( 3) F 6 68. RY ( 3)Cl 2 0.15 1.02 0.011 47. BD ( 1) S 1-Cl 3 66. RY ( 1)Cl 2 1.44 1.20 0.037 47. BD ( 1) S 1-Cl 3 67. RY ( 2)Cl 2 0.21 1.10 0.014 47. BD ( 1) S 1-Cl 3 68. RY ( 3)Cl 2 0.11 1.09 0.010 47. BD ( 1) S 1-Cl 3 69. RY ( 4)Cl 2 0.06 1.38 0.008 47. BD ( 1) S 1-Cl 3 72. RY ( 7)Cl 2 0.13 1.46 0.012 48. BD ( 1) S 1-Cl 4 66. RY ( 1)Cl 2 0.18 1.21 0.013 48. BD ( 1) S 1-Cl 4 68. RY ( 3)Cl 2 0.26 1.09 0.015 50. BD ( 1) S 1- F 6 69. RY ( 4)Cl 2 0.23 1.64 0.017 51. BD ( 1) S 1-Cl 7 66. RY ( 1)Cl 2 1.44 1.20 0.037 51. BD ( 1) S 1-Cl 7 67. RY ( 2)Cl 2 0.21 1.10 0.014 51. BD ( 1) S 1-Cl 7 68. RY ( 3)Cl 2 0.11 1.09 0.010 51. BD ( 1) S 1-Cl 7 69. RY ( 4)Cl 2 0.06 1.38 0.008 51. BD ( 1) S 1-Cl 7 72. RY ( 7)Cl 2 0.13 1.46 0.012 from unit 2 to unit 1 28. LP ( 1)Cl 2 52. BD*( 1) S 1-Cl 3 0.52 0.74 0.018 28. LP ( 1)Cl 2 53. BD*( 1) S 1-Cl 4 0.44 0.74 0.016 28. LP ( 1)Cl 2 54. BD*( 1) S 1- F 5 14.01 0.73 0.090 28. LP ( 1)Cl 2 55. BD*( 1) S 1- F 6 0.99 0.91 0.027 28. LP ( 1)Cl 2 56. BD*( 1) S 1-Cl 7 0.52 0.74 0.018 28. LP ( 1)Cl 2 57. RY ( 1) S 1 1.69 1.54 0.046 28. LP ( 1)Cl 2 58. RY ( 2) S 1 0.83 1.23 0.028 28. LP ( 1)Cl 2 60. RY ( 4) S 1 1.43 1.25 0.038 28. LP ( 1)Cl 2 64. RY ( 8) S 1 0.24 1.74 0.018 28. LP ( 1)Cl 2 96. RY ( 1) F 5 0.07 3.06 0.013 28. LP ( 1)Cl 2 99. RY ( 4) F 5 0.10 3.87 0.018 29. LP ( 2)Cl 2 52. BD*( 1) S 1-Cl 3 1.52 0.32 0.020 29. LP ( 2)Cl 2 56. BD*( 1) S 1-Cl 7 1.52 0.32 0.020 29. LP ( 2)Cl 2 61. RY ( 5) S 1 0.83 0.94 0.025 29. LP ( 2)Cl 2 62. RY ( 6) S 1 0.74 0.95 0.024 29. LP ( 2)Cl 2 63. RY ( 7) S 1 0.45 0.88 0.018 30. LP ( 3)Cl 2 53. BD*( 1) S 1-Cl 4 1.85 0.32 0.022 30. LP ( 3)Cl 2 55. BD*( 1) S 1- F 6 2.54 0.49 0.031 30. LP ( 3)Cl 2 58. RY ( 2) S 1 0.52 0.80 0.018 30. LP ( 3)Cl 2 59. RY ( 3) S 1 1.10 0.99 0.030 30. LP ( 3)Cl 2 60. RY ( 4) S 1 0.34 0.82 0.015 31. LP ( 4)Cl 2 52. BD*( 1) S 1-Cl 3 13.02 0.32 0.058 31. LP ( 4)Cl 2 53. BD*( 1) S 1-Cl 4 12.31 0.32 0.056 31. LP ( 4)Cl 2 54. BD*( 1) S 1- F 5 73.42 0.30 0.133 31. LP ( 4)Cl 2 55. BD*( 1) S 1- F 6 13.11 0.49 0.071 31. LP ( 4)Cl 2 56. BD*( 1) S 1-Cl 7 13.02 0.32 0.058 31. LP ( 4)Cl 2 57. RY ( 1) S 1 20.11 1.11 0.134 31. LP ( 4)Cl 2 65. RY ( 9) S 1 0.07 3.97 0.015 31. LP ( 4)Cl 2 76. RY ( 1)Cl 3 0.09 0.97 0.008 31. LP ( 4)Cl 2 83. RY ( 8)Cl 3 0.08 1.43 0.009 31. LP ( 4)Cl 2 96. RY ( 1) F 5 0.44 2.64 0.030 31. LP ( 4)Cl 2 99. RY ( 4) F 5 0.08 3.45 0.015 31. LP ( 4)Cl 2 106. RY ( 1) F 6 0.10 2.64 0.014 31. LP ( 4)Cl 2 116. RY ( 1)Cl 7 0.09 0.97 0.008 31. LP ( 4)Cl 2 123. RY ( 8)Cl 7 0.08 1.43 0.009 within unit 2 31. LP ( 4)Cl 2 66. RY ( 1)Cl 2 2.49 1.03 0.045 31. LP ( 4)Cl 2 71. RY ( 6)Cl 2 1.52 1.26 0.039 31. LP ( 4)Cl 2 72. RY ( 7)Cl 2 1.45 1.29 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2SCl3) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.69892 2. CR ( 2) S 1 1.99998 -8.80884 3. CR ( 3) S 1 1.99998 -6.22677 4. CR ( 4) S 1 1.99998 -6.22873 5. CR ( 5) S 1 1.99998 -6.22851 11. CR ( 1)Cl 3 2.00000 -101.48543 12. CR ( 2)Cl 3 1.99999 -9.60512 13. CR ( 3)Cl 3 1.99999 -7.27001 14. CR ( 4)Cl 3 2.00000 -7.25743 15. CR ( 5)Cl 3 2.00000 -7.25751 16. CR ( 1)Cl 4 2.00000 -101.46018 17. CR ( 2)Cl 4 1.99999 -9.63564 18. CR ( 3)Cl 4 2.00000 -7.25998 19. CR ( 4)Cl 4 1.99999 -7.26664 20. CR ( 5)Cl 4 1.99999 -7.26592 21. CR ( 1) F 5 2.00000 -24.76503 22. CR ( 1) F 6 2.00000 -24.76503 23. CR ( 1)Cl 7 2.00000 -101.48543 24. CR ( 2)Cl 7 1.99999 -9.60512 25. CR ( 3)Cl 7 1.99999 -7.27001 26. CR ( 4)Cl 7 2.00000 -7.25743 27. CR ( 5)Cl 7 2.00000 -7.25751 32. LP ( 1)Cl 3 1.98756 -0.77936 56(v),63(v) 33. LP ( 2)Cl 3 1.97591 -0.35710 54(v),55(v),62(v),60(v) 53(v) 34. LP ( 3)Cl 3 1.97526 -0.35745 54(v),61(v),53(v),55(v) 58(v) 35. LP ( 1)Cl 4 1.98235 -0.78371 55(v),58(v),60(v) 36. LP ( 2)Cl 4 1.97999 -0.35980 52(v),56(v),61(v),62(v) 37. LP ( 3)Cl 4 1.97454 -0.35982 54(v),59(v),69(r) 38. LP ( 1) F 5 1.98197 -1.01859 60(v),58(v) 39. LP ( 2) F 5 1.96709 -0.46872 52(v),56(v),62(v),61(v) 63(v) 40. LP ( 3) F 5 1.95995 -0.46832 55(v),59(v),53(v) 41. LP ( 1) F 6 1.98197 -1.01859 53(v),58(v),60(v),54(v) 69(r) 42. LP ( 2) F 6 1.96709 -0.46872 52(v),56(v),62(v),61(v) 63(v) 43. LP ( 3) F 6 1.95995 -0.46832 54(v),59(v),68(r),66(r) 44. LP ( 1)Cl 7 1.98756 -0.77936 52(v),63(v) 45. LP ( 2)Cl 7 1.97591 -0.35710 54(v),55(v),62(v),60(v) 53(v) 46. LP ( 3)Cl 7 1.97526 -0.35745 54(v),61(v),53(v),55(v) 58(v) 47. BD ( 1) S 1-Cl 3 1.80736 -0.53407 53(g),55(g),56(g),106(v) 54(g),52(g),114(v),66(r) 96(v),92(v),64(g),91(v) 123(v),112(v),115(v),67(r) 72(r),68(r),69(r) 48. BD ( 1) S 1-Cl 4 1.79893 -0.53503 52(g),56(g),55(g),54(g) 106(v),53(g),114(v),57(g) 83(v),123(v),68(r),66(r) 49. BD ( 1) S 1- F 5 1.96761 -0.85121 53(g),55(g),57(g),52(g) 56(g),54(g) 50. BD ( 1) S 1- F 6 1.88830 -0.79106 52(g),56(g),53(g),54(g) 106(g),114(g),55(g),69(r) 51. BD ( 1) S 1-Cl 7 1.80736 -0.53407 53(g),55(g),52(g),106(v) 54(g),56(g),114(v),66(r) 96(v),92(v),64(g),91(v) 83(v),112(v),115(v),67(r) 72(r),68(r),69(r) ------ non-Lewis ---------------------------------- 52. BD*( 1) S 1-Cl 3 0.33490 -0.03903 53. BD*( 1) S 1-Cl 4 0.34102 -0.04391 54. BD*( 1) S 1- F 5 0.40722 -0.05859 55. BD*( 1) S 1- F 6 0.32278 0.12968 56. BD*( 1) S 1-Cl 7 0.33490 -0.03903 57. RY ( 1) S 1 0.09908 0.75496 58. RY ( 2) S 1 0.01834 0.44314 59. RY ( 3) S 1 0.01745 0.63500 60. RY ( 4) S 1 0.01534 0.46399 61. RY ( 5) S 1 0.01485 0.58199 62. RY ( 6) S 1 0.01448 0.58921 63. RY ( 7) S 1 0.01017 0.52470 64. RY ( 8) S 1 0.00082 0.95756 65. RY ( 9) S 1 0.00004 3.60533 76. RY ( 1)Cl 3 0.00514 0.60553 77. RY ( 2)Cl 3 0.00085 0.51122 78. RY ( 3)Cl 3 0.00075 0.67718 79. RY ( 4)Cl 3 0.00058 0.88295 80. RY ( 5)Cl 3 0.00050 0.73387 81. RY ( 6)Cl 3 0.00011 0.82382 82. RY ( 7)Cl 3 0.00008 0.45205 83. RY ( 8)Cl 3 0.00005 1.06545 84. RY ( 9)Cl 3 0.00003 0.83132 85. RY (10)Cl 3 0.00000 4.15329 86. RY ( 1)Cl 4 0.00438 0.66241 87. RY ( 2)Cl 4 0.00091 0.56943 88. RY ( 3)Cl 4 0.00065 0.56882 89. RY ( 4)Cl 4 0.00052 0.83738 90. RY ( 5)Cl 4 0.00024 0.79321 91. RY ( 6)Cl 4 0.00014 0.89837 92. RY ( 7)Cl 4 0.00008 0.92558 93. RY ( 8)Cl 4 0.00005 0.56789 94. RY ( 9)Cl 4 0.00003 0.82846 95. RY (10)Cl 4 0.00000 4.08290 96. RY ( 1) F 5 0.00548 2.27859 97. RY ( 2) F 5 0.00066 1.44659 98. RY ( 3) F 5 0.00056 1.29633 99. RY ( 4) F 5 0.00019 3.08862 100. RY ( 5) F 5 0.00011 1.84079 101. RY ( 6) F 5 0.00010 1.82845 102. RY ( 7) F 5 0.00005 1.97163 103. RY ( 8) F 5 0.00004 1.77409 104. RY ( 9) F 5 0.00002 2.60219 105. RY (10) F 5 0.00001 1.68908 106. RY ( 1) F 6 0.00548 2.27859 107. RY ( 2) F 6 0.00066 1.44659 108. RY ( 3) F 6 0.00056 1.29633 109. RY ( 4) F 6 0.00019 3.08862 110. RY ( 5) F 6 0.00011 1.84079 111. RY ( 6) F 6 0.00010 1.82845 112. RY ( 7) F 6 0.00005 1.97163 113. RY ( 8) F 6 0.00004 1.77409 114. RY ( 9) F 6 0.00002 2.60219 115. RY (10) F 6 0.00001 1.68908 116. RY ( 1)Cl 7 0.00514 0.60553 117. RY ( 2)Cl 7 0.00085 0.51122 118. RY ( 3)Cl 7 0.00075 0.67718 119. RY ( 4)Cl 7 0.00058 0.88295 120. RY ( 5)Cl 7 0.00050 0.73387 121. RY ( 6)Cl 7 0.00011 0.82382 122. RY ( 7)Cl 7 0.00008 0.45205 123. RY ( 8)Cl 7 0.00005 1.06545 124. RY ( 9)Cl 7 0.00003 0.83132 125. RY (10)Cl 7 0.00000 4.15329 ------------------------------- Total Lewis 82.90179 ( 97.6800%) Valence non-Lewis 1.74081 ( 2.0511%) Rydberg non-Lewis 0.22817 ( 0.2688%) ------------------------------- Total unit 1 84.87077 (100.0000%) Charge unit 1 0.12923 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 6. CR ( 1)Cl 2 2.00000 -101.46018 7. CR ( 2)Cl 2 1.99999 -9.63564 8. CR ( 3)Cl 2 2.00000 -7.25998 9. CR ( 4)Cl 2 1.99999 -7.26664 10. CR ( 5)Cl 2 1.99999 -7.26592 28. LP ( 1)Cl 2 1.98235 -0.78371 54(r),57(r),60(r),55(r) 58(r),52(r),56(r),53(r) 64(r),99(r),96(r) 29. LP ( 2)Cl 2 1.97999 -0.35980 52(r),56(r),61(r),62(r) 63(r) 30. LP ( 3)Cl 2 1.97454 -0.35982 55(r),53(r),59(r),58(r) 60(r) 31. LP ( 4)Cl 2 1.18640 -0.35973 54(r),57(r),55(r),52(r) 56(r),53(r),66(g),71(g) 72(g),96(r),106(r),76(r) 116(r),99(r),83(r),123(r) 65(r) ------ non-Lewis ---------------------------------- 66. RY ( 1)Cl 2 0.00335 0.67015 67. RY ( 2)Cl 2 0.00091 0.56943 68. RY ( 3)Cl 2 0.00064 0.55519 69. RY ( 4)Cl 2 0.00052 0.84578 70. RY ( 5)Cl 2 0.00024 0.79321 71. RY ( 6)Cl 2 0.00014 0.89840 72. RY ( 7)Cl 2 0.00008 0.92747 73. RY ( 8)Cl 2 0.00005 0.56716 74. RY ( 9)Cl 2 0.00003 0.82846 75. RY (10)Cl 2 0.00000 4.08275 ------------------------------- Total Lewis 17.12326 ( 99.9652%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00597 ( 0.0348%) ------------------------------- Total unit 2 17.12923 (100.0000%) Charge unit 2 -0.12923 $CHOOSE LONE 2 4 3 3 4 3 5 3 6 3 7 3 END BOND S 1 3 S 1 4 S 1 5 S 1 6 S 1 7 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); 11 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 19.50 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 8.36 kcal/mol for reference 7 Delocalization list threshold set to 1.00 kcal/mol for reference 8 Delocalization list threshold set to 19.50 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 1.00 kcal/mol for reference 11 Reference 1: rho*=2.25608, f(w)=0.87975 converged after 27 iterations Warning: reference structure has lower weight than 18 of the secondaries Reference 2: rho*=2.23887, f(w)=0.88051 converged after 18 iterations Warning: reference structure has lower weight than 10 of the secondaries Reference 3: rho*=2.34525, f(w)=0.11438 converged after 12 iterations Reference 4: rho*=1.98503, f(w)=0.86833 converged after 38 iterations Reference 5: rho*=2.25608, f(w)=0.87975 converged after 27 iterations Warning: reference structure has lower weight than 18 of the secondaries Reference 6: rho*=2.25608, f(w)=0.87975 converged after 27 iterations Warning: reference structure has lower weight than 18 of the secondaries Reference 7: rho*=2.63637, f(w)=0.29752 converged after 22 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 8: rho*=1.98503, f(w)=0.86833 converged after 38 iterations Reference 9: rho*=2.34525, f(w)=0.11438 converged after 12 iterations Reference 10: rho*=2.25608, f(w)=0.87975 converged after 27 iterations Warning: reference structure has lower weight than 18 of the secondaries Reference 11: rho*=1.97495, f(w)=0.90304 converged after 43 iterations Multi-ref(11): D(W)=0.01711, F(W)=0.03659 converged after 222 iterations NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 23 using the NRTREF keyword of the $NBO keylist. fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.06204 2.25608 0.13591 0.87975 0.95467 0.95467 2 0.00000 2.23887 0.13474 0.88051 0.95434 0.95434 3 0.00000 2.34525 0.13209 0.11438 0.18543 0.18543 4 0.22739 1.98503 0.11362 0.86833 0.94937 0.94937 5 0.06204 2.25608 0.13591 0.87975 0.95467 0.95467 6 0.06204 2.25608 0.13591 0.87975 0.95467 0.95467 7 0.12008 2.63637 0.15920 0.29752 0.62022 0.62022 8 0.22739 1.98503 0.11362 0.86833 0.94937 0.94937 9 0.00000 2.34525 0.13209 0.11438 0.18543 0.18543 10 0.06204 2.25608 0.13591 0.87975 0.95467 0.95467 11 0.17698 1.97495 0.10672 0.90304 0.96231 0.96231 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 0 1 0 1 1 2. Cl 1 3 0 0 0 0 0 3. Cl 0 0 4 0 0 0 0 4. Cl 1 0 0 3 0 0 0 5. F 0 0 0 0 4 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 6.02 2 6.02 S 1- F 5, ( S 1- F 6), ( F 5), F 6 3 6.02 S 1-Cl 3, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), (Cl 3), ( F 5), F 6, Cl 7 4 6.02 S 1-Cl 3, ( S 1-Cl 7), (Cl 3), Cl 7 5* 5.55 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, Cl 2, (Cl 3), Cl 4, ( F 5) 6 4.89 S 1-Cl 3, ( S 1- F 6), (Cl 3), F 6 7* 4.70 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, ( S 1- F 6), Cl 2, (Cl 3), ( F 5), F 6 8* 4.70 S 1-Cl 3, ( S 1-Cl 4), (Cl 3), Cl 4 9*(2) 3.57 ( S 1-Cl 2), S 1-Cl 3, Cl 2, (Cl 3) 10*(2) 3.57 S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), (Cl 3), Cl 4, ( F 5), F 6 11*(2) 3.42 ( S 1-Cl 2), S 1- F 5, Cl 2, ( F 5) 12*(2) 3.42 ( S 1-Cl 4), S 1- F 5, Cl 4, ( F 5) 13*(2) 3.42 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, ( S 1-Cl 7), Cl 2, (Cl 3), ( F 5), Cl 7 14*(2) 3.42 S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), (Cl 3), Cl 4, ( F 5), Cl 7 15* 2.56 S 1- F 5, ( S 1-Cl 7), ( F 5), Cl 7 16* 1.79 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, Cl 2, (Cl 3), ( F 5) 17 1.73 S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, (Cl 3), Cl 4, ( F 5) 18 1.72 S 1-Cl 3, S 1- F 5, ( S 1- F 6), (Cl 3), ( F 5), F 6 19 1.45 S 1- F 5, ( F 5) 20 1.45 S 1-Cl 3, S 1- F 5, ( S 1-Cl 7), (Cl 3), ( F 5), Cl 7 21 1.37 S 1-Cl 3, (Cl 3) 22 1.27 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), S 1, Cl 2, ( F 5), Cl 7 23 1.27 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), S 1, Cl 4, ( F 5), Cl 7 24 0.59 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, S 1, Cl 2, ( F 5) 25 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), S 1, Cl 2, (Cl 3), ( F 5), Cl 7 26 0.55 ( S 1-Cl 2), S 1, Cl 2, (Cl 3) 27 0.55 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 7), S 1, Cl 2, (Cl 3) 28 0.42 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), S 1, Cl 2, ( F 5), F 6 29 0.42 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), ( F 5), F 6, Cl 7 30 0.42 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 4 31 0.42 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 7), S 1, (Cl 3), Cl 4, Cl 7 32 0.41 ( S 1-Cl 2), ( S 1- F 6), S 1, Cl 2, (Cl 3), F 6 33 0.41 ( S 1-Cl 2), S 1-Cl 3, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), F 6 34 0.41 ( S 1-Cl 4), ( S 1- F 6), S 1, (Cl 3), Cl 4, F 6 35 0.41 S 1-Cl 3, ( S 1-Cl 4), ( S 1- F 6), ( S 1-Cl 7), S 1, (Cl 3), Cl 4, F 6 36 0.40 ( S 1-Cl 2), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 5), Cl 7 37 0.40 ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 4, ( F 5), Cl 7 38 0.39 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, S 1, Cl 2, (Cl 3), Cl 4, ( F 5) 39 0.39 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 4, ( F 5) 40 0.38 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 2, ( F 5), Cl 7 41 0.38 ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 4, ( F 5), Cl 7 42 0.36 ( S 1-Cl 2), S 1- F 5, ( S 1-Cl 7), S 1, Cl 2, (Cl 3), ( F 5), Cl 7 43 0.36 ( S 1-Cl 2), S 1- F 5, ( S 1-Cl 7), S 1, Cl 2, ( F 5) 44 0.35 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 2, (Cl 3), Cl 4 45 0.35 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), S 1, Cl 2, (Cl 3), Cl 4, ( F 5), F 6 46 0.35 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 4 47 0.35 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 4, ( F 5), F 6 48 0.32 ( S 1-Cl 2), S 1- F 5, ( S 1- F 6), S 1, Cl 2, (Cl 3), ( F 5), F 6 49 0.32 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), ( F 5), F 6 50 0.31 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1, Cl 2, (Cl 3) 51 (2) 0.30 ( S 1-Cl 2), S 1- F 5, S 1- F 5, ( S 1- F 6), Cl 2, ( F 5), ( F 5), F 6 52 (2) 0.30 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), Cl 2, (Cl 3), ( F 5), ( F 5), F 6, Cl 7 53 (2) 0.30 ( S 1-Cl 4), S 1- F 6, Cl 4, ( F 6) 54 (2) 0.30 S 1-Cl 3, ( S 1-Cl 4), S 1- F 6, ( S 1-Cl 7), (Cl 3), Cl 4, ( F 6), Cl 7 55 0.29 ( S 1-Cl 2), S 1-Cl 3, S 1- F 6, Cl 2, (Cl 3), ( F 6) 56 0.28 ( S 1-Cl 2), S 1- F 5, ( S 1- F 6), S 1, Cl 2, ( F 5) 57 0.28 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), ( F 5), Cl 7 58 0.20 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), S 1, Cl 2, (Cl 3), ( F 5), F 6 59 0.20 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1- F 6), S 1, Cl 2, (Cl 3), F 6 60 0.20 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1- F 6), S 1, (Cl 3), Cl 4, F 6 61 0.20 ( S 1-Cl 2), S 1-Cl 3, ( S 1- F 6), S 1, Cl 2, (Cl 3) 62 0.16 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 3, Cl 2, (Cl 3), (Cl 3) 63 0.16 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 7, Cl 2, (Cl 3), (Cl 7) 64 0.16 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 4, ( S 1- F 6), Cl 2, (Cl 3), (Cl 4), F 6 65 0.16 S 1-Cl 2, S 1-Cl 3, ( S 1-Cl 4), ( S 1- F 6), (Cl 2), (Cl 3), Cl 4, F 6 66 0.16 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, S 1- F 5, Cl 2, (Cl 3), Cl 4, ( F 5), ( F 5) 67 0.15 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), S 1, Cl 2, (Cl 3), Cl 4, ( F 5) 68 0.15 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 4, Cl 2, (Cl 3), (Cl 4) 69 0.14 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, S 1- F 5, ( S 1- F 6), Cl 2, (Cl 3), ( F 5), ( F 5), F 6 70 0.14 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 3, ( S 1- F 6), Cl 2, (Cl 3), (Cl 3), F 6 71 0.14 ( S 1-Cl 2), S 1-Cl 3, ( S 1- F 6), S 1-Cl 7, Cl 2, (Cl 3), F 6, (Cl 7) 72 0.14 S 1-Cl 3, S 1-Cl 3, ( S 1-Cl 4), ( S 1- F 6), (Cl 3), (Cl 3), Cl 4, F 6 73 0.14 S 1-Cl 3, ( S 1-Cl 4), ( S 1- F 6), S 1-Cl 7, (Cl 3), Cl 4, F 6, (Cl 7) 74 0.13 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 3, ( S 1-Cl 4), Cl 2, (Cl 3), (Cl 3), Cl 4 75 0.13 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), Cl 2, (Cl 3), (Cl 3), Cl 4, ( F 5), F 6 76 0.13 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1-Cl 7, Cl 2, (Cl 3), Cl 4, (Cl 7) 77 0.13 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), S 1-Cl 7, Cl 2, (Cl 3), Cl 4, ( F 5), F 6, (Cl 7) 78 0.12 ( S 1-Cl 2), S 1- F 5, S 1- F 5, ( S 1-Cl 7), Cl 2, ( F 5), ( F 5), Cl 7 79 0.12 ( S 1-Cl 2), S 1- F 5, S 1- F 6, ( S 1-Cl 7), Cl 2, ( F 5), ( F 6), Cl 7 80 0.12 ( S 1-Cl 4), S 1- F 5, S 1- F 5, ( S 1-Cl 7), Cl 4, ( F 5), ( F 5), Cl 7 81 0.12 ( S 1-Cl 4), S 1- F 5, S 1- F 6, ( S 1-Cl 7), Cl 4, ( F 5), ( F 6), Cl 7 82 0.11 ( S 1-Cl 2), S 1- F 5, S 1- F 5, Cl 2, ( F 5), ( F 5) 83 0.11 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, S 1- F 5, ( S 1-Cl 7), Cl 2, (Cl 3), ( F 5), ( F 5), Cl 7 84 0.11 ( S 1-Cl 2), S 1- F 5, S 1- F 6, Cl 2, ( F 5), ( F 6) 85 0.11 ( S 1-Cl 2), S 1-Cl 3, S 1- F 5, S 1- F 6, ( S 1-Cl 7), Cl 2, (Cl 3), ( F 5), ( F 6), Cl 7 86 0.10 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 5, S 1- F 5, ( S 1- F 6), Cl 2, (Cl 3), Cl 4, ( F 5), ( F 5), F 6 87 0.10 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1- F 6, Cl 2, (Cl 3), Cl 4, ( F 6) 88-163 3.36 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.1635 0.5843 0.6597 0.6395 0.6526 0.6541 0.6597 c --- 0.3368 0.5432 0.4408 0.3114 0.2975 0.5432 i --- 0.2475 0.1165 0.1987 0.3413 0.3566 0.1165 2. Cl t 0.5843 3.3916 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3368 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2475 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.6597 0.0000 3.3067 0.0000 0.0000 0.0000 0.0000 c 0.5432 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.1165 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. Cl t 0.6395 0.0000 0.0000 3.3195 0.0000 0.0000 0.0000 c 0.4408 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.1987 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. F t 0.6526 0.0000 0.0000 0.0000 3.3352 0.0000 0.0000 c 0.3114 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.3413 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.6541 0.0000 0.0000 0.0000 0.0000 3.3267 0.0000 c 0.2975 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3566 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. Cl t 0.6597 0.0000 0.0000 0.0000 0.0000 0.0000 3.3067 c 0.5432 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1165 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.8500 2.4730 1.3770 2. Cl 0.5843 0.3368 0.2475 3. Cl 0.6597 0.5432 0.1165 4. Cl 0.6395 0.4408 0.1987 5. F 0.6526 0.3114 0.3413 6. F 0.6541 0.2975 0.3566 7. Cl 0.6597 0.5432 0.1165 $NRTSTR STR ! Wgt = 5.55% 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 = 4.70% 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 = 4.70% 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 = 3.57% 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 = 3.57% 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 = 3.42% 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 = 3.42% 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 = 3.42% 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 = 3.42% 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 = 2.56% 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 = 1.79% LONE 2 4 3 3 4 3 5 3 6 3 7 3 END BOND S 1 3 S 1 4 S 1 5 S 1 6 S 1 7 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-13362/402325/Gau-29924.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SCl4F2 (cis) 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= -2438.47506718 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\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\\SCl4F2 (cis)\\0,1\S\Cl,1,2.175452608\Cl,1,2.161069913,2,91.69841514 \Cl,1,2.175452608,2,92.47329957,3,-91.77416334,0\F,1,1.627459327,3,88. 24814878,2,-178.2481547,0\F,1,1.627459327,2,89.27856671,3,88.22583666, 0\Cl,1,2.161069913,2,91.69841514,3,176.4516733,0\\Version=EM64L-G09Rev D.01\State=1-A1\HF=-2438.4750672\RMSD=4.683e-09\Dipole=-0.0032456,0.10 47812,0.1004011\Quadrupole=0.7607039,-0.3782283,-0.3824756,0.0353122,- 0.0011302,0.0364865\PG=C02V [C2(S1),SGV(Cl2F2),SGV'(Cl2)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 1 minutes 37.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:05:20 2019.