Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402326/Gau-30068.inp" -scrdir="/scratch/webmo-13362/402326/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30069. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=7 Will use up to 7 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------- SCl3F3 (facial) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 F 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 2.15352 B2 1.61898 B3 2.15352 B4 1.61898 B5 1.61898 B6 2.15352 A1 89.19457 A2 92.76109 A3 88.77856 A4 89.19457 A5 92.76109 D1 -89.1547 D2 -178.01554 D3 88.78965 D4 177.94435 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 2.153522 3 9 0 1.618825 0.000000 0.022758 4 17 0 0.031733 2.150788 -0.103738 5 9 0 0.057247 -0.056050 -1.617001 6 9 0 0.034195 -1.618463 0.022758 7 17 0 -2.149638 -0.077158 -0.103738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.153522 0.000000 3 F 1.618985 2.675957 0.000000 4 Cl 2.153522 3.118031 2.675957 0.000000 5 F 1.618985 3.771374 2.265055 2.675957 0.000000 6 F 1.618985 2.675957 2.265055 3.771374 2.265055 7 Cl 2.153522 3.118031 3.771374 3.118031 2.675957 6 7 6 F 0.000000 7 Cl 2.675957 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.367111 2 17 0 0.000000 1.800196 -0.814816 3 9 0 1.132528 0.653865 1.321549 4 17 0 1.559016 -0.900098 -0.814816 5 9 0 0.000000 -1.307730 1.321549 6 9 0 -1.132528 0.653865 1.321549 7 17 0 -1.559016 -0.900098 -0.814816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885456 1.2885456 1.1553045 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+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 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.5704520427 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 2.20D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 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) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2078.13133190 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58677-101.58677-101.58677 -89.26888 -24.76511 Alpha occ. eigenvalues -- -24.76511 -24.76511 -9.50525 -9.50525 -9.50522 Alpha occ. eigenvalues -- -8.28213 -7.27066 -7.27063 -7.27063 -7.25824 Alpha occ. eigenvalues -- -7.25824 -7.25823 -7.25822 -7.25820 -7.25820 Alpha occ. eigenvalues -- -6.24703 -6.24703 -6.24664 -1.33216 -1.24595 Alpha occ. eigenvalues -- -1.24595 -0.95173 -0.85913 -0.85913 -0.77662 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.61255 -0.51127 -0.51127 Alpha occ. eigenvalues -- -0.49540 -0.46682 -0.46682 -0.44646 -0.41062 Alpha occ. eigenvalues -- -0.41062 -0.37820 -0.37062 -0.37062 -0.33995 Alpha occ. eigenvalues -- -0.33995 -0.33587 Alpha virt. eigenvalues -- -0.21032 -0.04489 -0.04489 0.00963 0.25678 Alpha virt. eigenvalues -- 0.29830 0.31618 0.31618 0.35407 0.38784 Alpha virt. eigenvalues -- 0.38784 0.41382 0.41382 0.42847 0.45100 Alpha virt. eigenvalues -- 0.45100 0.49560 0.50286 0.52532 0.52532 Alpha virt. eigenvalues -- 0.57118 0.57118 0.67323 0.67323 0.68371 Alpha virt. eigenvalues -- 0.80777 0.82974 0.82974 0.83147 0.83571 Alpha virt. eigenvalues -- 0.83571 0.85105 0.85770 0.85770 0.89172 Alpha virt. eigenvalues -- 0.92089 0.92089 1.11254 1.11254 1.12211 Alpha virt. eigenvalues -- 1.15127 1.15127 1.20933 1.22315 1.22315 Alpha virt. eigenvalues -- 1.30230 1.37369 1.43100 1.43100 1.73384 Alpha virt. eigenvalues -- 1.74796 1.74796 1.76443 1.80014 1.80014 Alpha virt. eigenvalues -- 1.89520 1.89520 1.94363 1.94363 1.96049 Alpha virt. eigenvalues -- 1.97881 2.09096 2.09096 2.18639 2.52273 Alpha virt. eigenvalues -- 2.68135 2.68135 3.90572 4.14291 4.22899 Alpha virt. eigenvalues -- 4.22899 4.57616 4.57616 5.41032 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -101.58677-101.58677-101.58677 -89.26888 -24.76511 1 1 S 1S 0.00000 0.00000 0.00000 0.99613 0.00000 2 2S 0.00000 0.00000 -0.00004 0.01483 0.00000 3 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 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0.00000 106 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 108 3S -0.00048 0.00000 0.00000 0.00000 0.00000 109 3PX -0.00024 0.00000 0.00000 0.00000 0.00000 110 3PY -0.00192 0.00001 0.00001 0.00003 0.00000 111 3PZ -0.00225 0.00001 0.00004 0.00006 0.00001 112 4S 0.00131 0.00003 -0.00003 -0.00003 0.00000 113 4PX -0.00053 0.00001 -0.00003 -0.00004 0.00001 114 4PY -0.00379 0.00009 0.00008 0.00019 0.00000 115 4PZ -0.00300 0.00014 0.00027 0.00036 0.00003 116 5XX -0.00004 0.00000 0.00000 0.00000 0.00000 117 5YY 0.00001 0.00000 0.00000 0.00000 0.00000 118 5ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 119 5XY -0.00002 0.00000 0.00000 0.00000 0.00000 120 5XZ -0.00002 0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00007 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00140 102 4YZ 0.00000 0.00099 103 7 Cl 1S 0.00000 0.00000 2.16107 104 2S 0.00000 0.00000 -0.16548 2.39489 105 2PX 0.00000 0.00000 0.00000 0.00000 2.09619 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00001 0.00059 -0.15589 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.09185 110 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 112 4S -0.00001 0.00000 0.00237 -0.07488 0.00000 113 4PX 0.00003 -0.00001 0.00000 0.00000 -0.01289 114 4PY 0.00003 0.00003 0.00000 0.00000 0.00000 115 4PZ 0.00002 0.00006 0.00000 0.00000 0.00000 116 5XX 0.00000 0.00000 0.00006 -0.00472 0.00000 117 5YY 0.00000 0.00000 0.00006 -0.00399 0.00000 118 5ZZ 0.00000 0.00000 0.00006 -0.00423 0.00000 119 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 2.11954 107 2PZ 0.00000 2.11212 108 3S 0.00000 0.00000 1.26372 109 3PX 0.00000 0.00000 0.00000 0.87588 110 3PY -0.11156 0.00000 0.00000 0.00000 1.03055 111 3PZ 0.00000 -0.10560 0.00000 0.00000 0.00000 112 4S 0.00000 0.00000 0.43629 0.00000 0.00000 113 4PX 0.00000 0.00000 0.00000 0.26277 0.00000 114 4PY -0.01559 0.00000 0.00000 0.00000 0.32435 115 4PZ 0.00000 -0.01412 0.00000 0.00000 0.00000 116 5XX 0.00000 0.00000 -0.00551 0.00000 0.00000 117 5YY 0.00000 0.00000 -0.01263 0.00000 0.00000 118 5ZZ 0.00000 0.00000 -0.01060 0.00000 0.00000 119 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.98607 112 4S 0.00000 0.25169 113 4PX 0.00000 0.00000 0.21302 114 4PY 0.00000 0.00000 0.00000 0.26778 115 4PZ 0.29213 0.00000 0.00000 0.00000 0.23098 116 5XX 0.00000 -0.00362 0.00000 0.00000 0.00000 117 5YY 0.00000 -0.00371 0.00000 0.00000 0.00000 118 5ZZ 0.00000 -0.00265 0.00000 0.00000 0.00000 119 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5XX 0.00286 117 5YY 0.00008 0.00143 118 5ZZ 0.00016 0.00019 0.00160 119 5XY 0.00000 0.00000 0.00000 0.00196 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00282 121 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 121 5YZ 0.00126 Gross orbital populations: 1 1 1 S 1S 1.99861 2 2S 1.99010 3 2PX 1.98832 4 2PY 1.98832 5 2PZ 1.98792 6 3S 1.35908 7 3PX 0.81978 8 3PY 0.81978 9 3PZ 0.81383 10 4S 0.30531 11 4PX 0.14923 12 4PY 0.14923 13 4PZ 0.16743 14 5XX 0.03961 15 5YY 0.03961 16 5ZZ 0.02075 17 5XY 0.08958 18 5XZ 0.12680 19 5YZ 0.12680 20 2 Cl 1S 1.99866 21 2S 1.98829 22 2PX 1.99260 23 2PY 1.98911 24 2PZ 1.99117 25 3S 1.49146 26 3PX 1.34609 27 3PY 1.01534 28 3PZ 1.21277 29 4S 0.52379 30 4PX 0.62430 31 4PY 0.37816 32 4PZ 0.51844 33 5XX -0.02311 34 5YY 0.00254 35 5ZZ -0.01452 36 5XY 0.00186 37 5XZ 0.00093 38 5YZ 0.00848 39 3 F 1S 1.99307 40 2S 0.95774 41 2PX 1.05225 42 2PY 1.14593 43 2PZ 1.08560 44 3S 0.96972 45 3PX 0.64551 46 3PY 0.70955 47 3PZ 0.67217 48 4XX 0.02085 49 4YY 0.01103 50 4ZZ 0.01801 51 4XY 0.00351 52 4XZ 0.00553 53 4YZ 0.00315 54 4 Cl 1S 1.99866 55 2S 1.98829 56 2PX 1.98998 57 2PY 1.99173 58 2PZ 1.99117 59 3S 1.49146 60 3PX 1.09802 61 3PY 1.26340 62 3PZ 1.21277 63 4S 0.52379 64 4PX 0.43969 65 4PY 0.56276 66 4PZ 0.51844 67 5XX -0.00515 68 5YY -0.01798 69 5ZZ -0.01452 70 5XY 0.00442 71 5XZ 0.00659 72 5YZ 0.00282 73 5 F 1S 1.99307 74 2S 0.95774 75 2PX 1.19277 76 2PY 1.00542 77 2PZ 1.08560 78 3S 0.96972 79 3PX 0.74157 80 3PY 0.61348 81 3PZ 0.67217 82 4XX 0.00647 83 4YY 0.02611 84 4ZZ 0.01801 85 4XY 0.00281 86 4XZ 0.00196 87 4YZ 0.00672 88 6 F 1S 1.99307 89 2S 0.95774 90 2PX 1.05225 91 2PY 1.14593 92 2PZ 1.08560 93 3S 0.96972 94 3PX 0.64551 95 3PY 0.70955 96 3PZ 0.67217 97 4XX 0.02085 98 4YY 0.01103 99 4ZZ 0.01801 100 4XY 0.00351 101 4XZ 0.00553 102 4YZ 0.00315 103 7 Cl 1S 1.99866 104 2S 1.98829 105 2PX 1.98998 106 2PY 1.99173 107 2PZ 1.99117 108 3S 1.49146 109 3PX 1.09802 110 3PY 1.26340 111 3PZ 1.21277 112 4S 0.52379 113 4PX 0.43969 114 4PY 0.56276 115 4PZ 0.51844 116 5XX -0.00515 117 5YY -0.01798 118 5ZZ -0.01452 119 5XY 0.00442 120 5XZ 0.00659 121 5YZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.026538 0.177351 0.140502 0.177351 0.140502 0.140502 2 Cl 0.177351 17.054622 -0.027726 -0.066076 0.001973 -0.027726 3 F 0.140502 -0.027726 9.260009 -0.027726 -0.026704 -0.026704 4 Cl 0.177351 -0.066076 -0.027726 17.054622 -0.027726 0.001973 5 F 0.140502 0.001973 -0.026704 -0.027726 9.260009 -0.026704 6 F 0.140502 -0.027726 -0.026704 0.001973 -0.026704 9.260009 7 Cl 0.177351 -0.066076 0.001973 -0.066076 -0.027726 -0.027726 7 1 S 0.177351 2 Cl -0.066076 3 F 0.001973 4 Cl -0.066076 5 F -0.027726 6 F -0.027726 7 Cl 17.054622 Mulliken charges: 1 1 S 1.019901 2 Cl -0.046343 3 F -0.293624 4 Cl -0.046343 5 F -0.293624 6 F -0.293624 7 Cl -0.046343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.019901 2 Cl -0.046343 3 F -0.293624 4 Cl -0.046343 5 F -0.293624 6 F -0.293624 7 Cl -0.046343 Electronic spatial extent (au): = 1197.8502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3929 Tot= 0.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3959 YY= -65.3959 ZZ= -65.2275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0561 YY= -0.0561 ZZ= 0.1123 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.4294 ZZZ= 20.1282 XYY= 0.0000 XXY= -3.4294 XXZ= 3.3037 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3037 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -487.0802 YYYY= -487.0802 ZZZZ= -364.9670 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -8.0414 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -162.3601 XXZZ= -137.1261 YYZZ= -137.1261 XXYZ= 8.0414 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.915704520427D+02 E-N=-6.520287289150D+03 KE= 2.070706791011D+03 Symmetry A' KE= 1.420142741239D+03 Symmetry A" KE= 6.505640497724D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -101.586768 136.906784 2 (E)--O -101.586768 136.906784 3 (A1)--O -101.586768 136.906835 4 (A1)--O -89.268876 120.982783 5 (A1)--O -24.765115 37.076731 6 (E)--O -24.765111 37.080023 7 (E)--O -24.765111 37.080023 8 (E)--O -9.505248 21.545397 9 (E)--O -9.505248 21.545397 10 (A1)--O -9.505220 21.545665 11 (A1)--O -8.282135 18.537187 12 (A1)--O -7.270657 20.531293 13 (E)--O -7.270629 20.534179 14 (E)--O -7.270629 20.534179 15 (E)--O -7.258238 20.552125 16 (E)--O -7.258238 20.552125 17 (A1)--O -7.258228 20.554618 18 (A2)--O -7.258215 20.551088 19 (E)--O -7.258205 20.553789 20 (E)--O -7.258205 20.553789 21 (E)--O -6.247029 17.528016 22 (E)--O -6.247029 17.528016 23 (A1)--O -6.246641 17.521595 24 (A1)--O -1.332164 3.275291 25 (E)--O -1.245950 3.855759 26 (E)--O -1.245950 3.855759 27 (A1)--O -0.951725 2.860095 28 (E)--O -0.859129 3.134856 29 (E)--O -0.859129 3.134856 30 (A1)--O -0.776624 3.546609 31 (E)--O -0.622199 2.973087 32 (E)--O -0.622199 2.973087 33 (A1)--O -0.612547 2.786354 34 (E)--O -0.511265 2.909319 35 (E)--O -0.511265 2.909319 36 (A1)--O -0.495400 2.880316 37 (E)--O -0.466823 3.093512 38 (E)--O -0.466823 3.093512 39 (A2)--O -0.446456 3.425605 40 (E)--O -0.410620 2.961828 41 (E)--O -0.410620 2.961828 42 (A1)--O -0.378202 2.390237 43 (E)--O -0.370624 2.439440 44 (E)--O -0.370624 2.439440 45 (E)--O -0.339949 2.607646 46 (E)--O -0.339949 2.607646 47 (A2)--O -0.335870 2.629572 48 (A1)--V -0.210318 3.491132 49 (E)--V -0.044889 3.722383 50 (E)--V -0.044889 3.722383 51 (A1)--V 0.009635 4.423133 52 (A1)--V 0.256784 1.981406 53 (A1)--V 0.298305 2.404953 54 (E)--V 0.316182 2.445298 55 (E)--V 0.316182 2.445298 56 (A1)--V 0.354072 2.333452 57 (E)--V 0.387842 2.862408 58 (E)--V 0.387842 2.862408 59 (E)--V 0.413819 2.041780 60 (E)--V 0.413819 2.041780 61 (A1)--V 0.428466 2.602945 62 (E)--V 0.450995 2.804218 63 (E)--V 0.450995 2.804218 64 (A1)--V 0.495602 2.598264 65 (A2)--V 0.502862 2.672171 66 (E)--V 0.525317 2.532495 67 (E)--V 0.525317 2.532495 68 (E)--V 0.571182 2.407063 69 (E)--V 0.571182 2.407063 70 (E)--V 0.673226 3.371886 71 (E)--V 0.673226 3.371886 72 (A1)--V 0.683710 3.223054 73 (A2)--V 0.807770 2.682335 74 (E)--V 0.829744 2.660212 75 (E)--V 0.829744 2.660212 76 (A1)--V 0.831469 2.626929 77 (E)--V 0.835711 2.670501 78 (E)--V 0.835711 2.670501 79 (A2)--V 0.851048 2.694435 80 (E)--V 0.857703 2.750481 81 (E)--V 0.857703 2.750481 82 (A1)--V 0.891722 2.890304 83 (E)--V 0.920887 2.899963 84 (E)--V 0.920887 2.899963 85 (E)--V 1.112537 3.971684 86 (E)--V 1.112537 3.971684 87 (A1)--V 1.122108 4.160307 88 (E)--V 1.151274 3.634066 89 (E)--V 1.151274 3.634066 90 (A1)--V 1.209327 3.030373 91 (E)--V 1.223154 3.972256 92 (E)--V 1.223154 3.972256 93 (A2)--V 1.302300 4.502788 94 (A1)--V 1.373695 4.109708 95 (E)--V 1.431005 4.170522 96 (E)--V 1.431005 4.170522 97 (A1)--V 1.733837 2.772480 98 (E)--V 1.747960 2.922849 99 (E)--V 1.747960 2.922849 100 (A2)--V 1.764432 2.874353 101 (E)--V 1.800138 2.848639 102 (E)--V 1.800138 2.848639 103 (E)--V 1.895205 3.469855 104 (E)--V 1.895205 3.469855 105 (E)--V 1.943627 3.409461 106 (E)--V 1.943627 3.409461 107 (A2)--V 1.960491 3.241596 108 (A1)--V 1.978812 3.476717 109 (E)--V 2.090958 3.862308 110 (E)--V 2.090958 3.862308 111 (A1)--V 2.186393 4.116059 112 (A1)--V 2.522727 6.501257 113 (E)--V 2.681347 5.775045 114 (E)--V 2.681347 5.775045 115 (A1)--V 3.905719 12.324529 116 (A1)--V 4.142909 14.867577 117 (E)--V 4.228989 14.823360 118 (E)--V 4.228989 14.823360 119 (E)--V 4.576162 12.938820 120 (E)--V 4.576162 12.938820 121 (A1)--V 5.410323 15.336431 Total kinetic energy from orbitals= 2.070706791011D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402326/Gau-30069.EIn" output file "/scratch/webmo-13362/402326/Gau-30069.EOu" message file "/scratch/webmo-13362/402326/Gau-30069.EMs" fchk file "/scratch/webmo-13362/402326/Gau-30069.EFC" mat. el file "/scratch/webmo-13362/402326/Gau-30069.EUF" Writing Wrt12E file "/scratch/webmo-13362/402326/Gau-30069.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7381 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: SCl3F3 (facial) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.68799 2 S 1 s Cor( 2s) 1.99998 -8.86255 3 S 1 s Val( 3s) 1.37497 -0.71620 4 S 1 s Ryd( 4s) 0.00600 0.85663 5 S 1 s Ryd( 5s) 0.00004 3.84246 6 S 1 px Cor( 2p) 1.99999 -6.24693 7 S 1 px Val( 3p) 0.87994 -0.33211 8 S 1 px Ryd( 4p) 0.01518 0.45509 9 S 1 py Cor( 2p) 1.99999 -6.24693 10 S 1 py Val( 3p) 0.87994 -0.33211 11 S 1 py Ryd( 4p) 0.01518 0.45509 12 S 1 pz Cor( 2p) 1.99998 -6.24660 13 S 1 pz Val( 3p) 0.85802 -0.31899 14 S 1 pz Ryd( 4p) 0.01769 0.43067 15 S 1 dxy Ryd( 3d) 0.02722 0.68997 16 S 1 dxz Ryd( 3d) 0.03606 0.79625 17 S 1 dyz Ryd( 3d) 0.03606 0.79625 18 S 1 dx2y2 Ryd( 3d) 0.02722 0.68997 19 S 1 dz2 Ryd( 3d) 0.01827 0.63492 20 Cl 2 s Cor( 1s) 2.00000 -101.46988 21 Cl 2 s Cor( 2s) 1.99999 -9.62185 22 Cl 2 s Val( 3s) 1.93590 -0.80375 23 Cl 2 s Ryd( 4s) 0.00164 0.67443 24 Cl 2 s Ryd( 5s) 0.00002 4.20185 25 Cl 2 px Cor( 2p) 2.00000 -7.25818 26 Cl 2 px Val( 3p) 1.97455 -0.35823 27 Cl 2 px Ryd( 4p) 0.00066 0.48585 28 Cl 2 py Cor( 2p) 1.99999 -7.26702 29 Cl 2 py Val( 3p) 1.46260 -0.34964 30 Cl 2 py Ryd( 4p) 0.00140 0.50841 31 Cl 2 pz Cor( 2p) 2.00000 -7.26181 32 Cl 2 pz Val( 3p) 1.75172 -0.35327 33 Cl 2 pz Ryd( 4p) 0.00098 0.50662 34 Cl 2 dxy Ryd( 3d) 0.00094 0.88211 35 Cl 2 dxz Ryd( 3d) 0.00049 0.86171 36 Cl 2 dyz Ryd( 3d) 0.00387 0.97583 37 Cl 2 dx2y2 Ryd( 3d) 0.00248 0.88818 38 Cl 2 dz2 Ryd( 3d) 0.00081 0.86883 39 F 3 s Cor( 1s) 2.00000 -24.76508 40 F 3 s Val( 2s) 1.91267 -1.13931 41 F 3 s Ryd( 3s) 0.00326 1.93571 42 F 3 s Ryd( 4s) 0.00020 3.76958 43 F 3 px Val( 2p) 1.79446 -0.47771 44 F 3 px Ryd( 3p) 0.00040 1.70051 45 F 3 py Val( 2p) 1.90462 -0.47032 46 F 3 py Ryd( 3p) 0.00050 1.45553 47 F 3 pz Val( 2p) 1.83897 -0.47546 48 F 3 pz Ryd( 3p) 0.00065 1.54600 49 F 3 dxy Ryd( 3d) 0.00173 1.91689 50 F 3 dxz Ryd( 3d) 0.00240 2.03390 51 F 3 dyz Ryd( 3d) 0.00144 1.89667 52 F 3 dx2y2 Ryd( 3d) 0.00166 1.86860 53 F 3 dz2 Ryd( 3d) 0.00175 1.82466 54 Cl 4 s Cor( 1s) 2.00000 -101.46988 55 Cl 4 s Cor( 2s) 1.99999 -9.62185 56 Cl 4 s Val( 3s) 1.93590 -0.80375 57 Cl 4 s Ryd( 4s) 0.00164 0.67443 58 Cl 4 s Ryd( 5s) 0.00002 4.20185 59 Cl 4 px Cor( 2p) 1.99999 -7.26481 60 Cl 4 px Val( 3p) 1.59058 -0.35179 61 Cl 4 px Ryd( 4p) 0.00122 0.50277 62 Cl 4 py Cor( 2p) 2.00000 -7.26039 63 Cl 4 py Val( 3p) 1.84656 -0.35608 64 Cl 4 py Ryd( 4p) 0.00085 0.49149 65 Cl 4 pz Cor( 2p) 2.00000 -7.26181 66 Cl 4 pz Val( 3p) 1.75172 -0.35327 67 Cl 4 pz Ryd( 4p) 0.00098 0.50662 68 Cl 4 dxy Ryd( 3d) 0.00210 0.88666 69 Cl 4 dxz Ryd( 3d) 0.00303 0.94730 70 Cl 4 dyz Ryd( 3d) 0.00134 0.89024 71 Cl 4 dx2y2 Ryd( 3d) 0.00133 0.88363 72 Cl 4 dz2 Ryd( 3d) 0.00081 0.86883 73 F 5 s Cor( 1s) 2.00000 -24.76508 74 F 5 s Val( 2s) 1.91267 -1.13931 75 F 5 s Ryd( 3s) 0.00326 1.93571 76 F 5 s Ryd( 4s) 0.00020 3.76958 77 F 5 px Val( 2p) 1.95970 -0.46662 78 F 5 px Ryd( 3p) 0.00055 1.33304 79 F 5 py Val( 2p) 1.73937 -0.48141 80 F 5 py Ryd( 3p) 0.00036 1.82301 81 F 5 pz Val( 2p) 1.83897 -0.47546 82 F 5 pz Ryd( 3p) 0.00065 1.54600 83 F 5 dxy Ryd( 3d) 0.00162 1.84445 84 F 5 dxz Ryd( 3d) 0.00096 1.82805 85 F 5 dyz Ryd( 3d) 0.00288 2.10252 86 F 5 dx2y2 Ryd( 3d) 0.00176 1.94103 87 F 5 dz2 Ryd( 3d) 0.00175 1.82466 88 F 6 s Cor( 1s) 2.00000 -24.76508 89 F 6 s Val( 2s) 1.91267 -1.13931 90 F 6 s Ryd( 3s) 0.00326 1.93571 91 F 6 s Ryd( 4s) 0.00020 3.76958 92 F 6 px Val( 2p) 1.79446 -0.47771 93 F 6 px Ryd( 3p) 0.00040 1.70051 94 F 6 py Val( 2p) 1.90462 -0.47032 95 F 6 py Ryd( 3p) 0.00050 1.45553 96 F 6 pz Val( 2p) 1.83897 -0.47546 97 F 6 pz Ryd( 3p) 0.00065 1.54600 98 F 6 dxy Ryd( 3d) 0.00173 1.91689 99 F 6 dxz Ryd( 3d) 0.00240 2.03390 100 F 6 dyz Ryd( 3d) 0.00144 1.89667 101 F 6 dx2y2 Ryd( 3d) 0.00166 1.86860 102 F 6 dz2 Ryd( 3d) 0.00175 1.82466 103 Cl 7 s Cor( 1s) 2.00000 -101.46988 104 Cl 7 s Cor( 2s) 1.99999 -9.62185 105 Cl 7 s Val( 3s) 1.93590 -0.80375 106 Cl 7 s Ryd( 4s) 0.00164 0.67443 107 Cl 7 s Ryd( 5s) 0.00002 4.20185 108 Cl 7 px Cor( 2p) 1.99999 -7.26481 109 Cl 7 px Val( 3p) 1.59058 -0.35179 110 Cl 7 px Ryd( 4p) 0.00122 0.50277 111 Cl 7 py Cor( 2p) 2.00000 -7.26039 112 Cl 7 py Val( 3p) 1.84656 -0.35608 113 Cl 7 py Ryd( 4p) 0.00085 0.49149 114 Cl 7 pz Cor( 2p) 2.00000 -7.26181 115 Cl 7 pz Val( 3p) 1.75172 -0.35327 116 Cl 7 pz Ryd( 4p) 0.00098 0.50662 117 Cl 7 dxy Ryd( 3d) 0.00210 0.88666 118 Cl 7 dxz Ryd( 3d) 0.00303 0.94730 119 Cl 7 dyz Ryd( 3d) 0.00134 0.89024 120 Cl 7 dx2y2 Ryd( 3d) 0.00133 0.88363 121 Cl 7 dz2 Ryd( 3d) 0.00081 0.86883 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 1.80827 9.99993 3.99288 0.19892 14.19173 Cl 2 -0.13803 9.99998 7.12476 0.01329 17.13803 F 3 -0.46472 2.00000 7.45072 0.01400 9.46472 Cl 4 -0.13803 9.99998 7.12476 0.01329 17.13803 F 5 -0.46472 2.00000 7.45072 0.01400 9.46472 F 6 -0.46472 2.00000 7.45072 0.01400 9.46472 Cl 7 -0.13803 9.99998 7.12476 0.01329 17.13803 ==================================================================== * Total * 0.00000 45.99987 47.71933 0.28080 94.00000 Natural Population --------------------------------------------------------- Core 45.99987 ( 99.9997% of 46) Valence 47.71933 ( 99.4153% of 48) Natural Minimal Basis 93.71920 ( 99.7013% of 94) Natural Rydberg Basis 0.28080 ( 0.2987% of 94) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.37)3p( 2.62)4s( 0.01)3d( 0.14)4p( 0.05) Cl 2 [core]3s( 1.94)3p( 5.19)3d( 0.01) F 3 [core]2s( 1.91)2p( 5.54)3d( 0.01) Cl 4 [core]3s( 1.94)3p( 5.19)3d( 0.01) F 5 [core]2s( 1.91)2p( 5.54)3d( 0.01) F 6 [core]2s( 1.91)2p( 5.54)3d( 0.01) Cl 7 [core]3s( 1.94)3p( 5.19)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 90.18906 3.81094 23 1 0 23 5 6 2 2 1.89 90.87118 3.12882 23 3 0 21 3 6 3 2 1.82 92.12035 1.87965 23 5 0 19 1 6 4 2 1.70 92.12035 1.87965 23 5 0 19 1 6 5 2 1.64 92.12035 1.87965 23 5 0 19 1 6 6 2 1.55 91.97257 2.02743 23 3 0 21 0 4 7 2 1.46 91.13863 2.86137 23 3 0 21 0 4 8 2 1.82 92.12035 1.87965 23 5 0 19 1 6 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 45.99987 (100.000% of 46) Valence Lewis 46.12048 ( 96.084% of 48) ================== ============================= Total Lewis 92.12035 ( 98.000% of 94) ----------------------------------------------------- Valence non-Lewis 1.63253 ( 1.737% of 94) Rydberg non-Lewis 0.24712 ( 0.263% of 94) ================== ============================= Total non-Lewis 1.87965 ( 2.000% of 94) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99998) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (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 22. (2.00000) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 24. (1.98452) LP ( 1)Cl 2 s( 92.82%)p 0.08( 7.18%)d 0.00( 0.00%) 0.0000 0.0000 0.9634 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.1462 -0.0040 0.0000 -0.2246 0.0022 0.0000 0.0000 -0.0003 -0.0019 -0.0016 25. (1.97551) LP ( 2)Cl 2 s( 1.07%)p92.27( 98.89%)d 0.03( 0.04%) 0.0000 0.0000 0.1035 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.5698 0.0056 0.0000 0.8150 0.0053 0.0000 0.0000 -0.0088 0.0083 0.0143 26. (1.97534) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.0097 0.0000 0.0000 0.0000 27. (1.98359) LP ( 1) F 3 s( 83.19%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 0.9121 -0.0032 0.0004 0.3198 -0.0034 0.1846 -0.0020 0.1779 -0.0028 -0.0039 -0.0036 -0.0021 -0.0022 0.0019 28. (1.96207) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0001 0.8655 0.0003 0.0000 0.0000 -0.0138 0.0105 -0.0182 0.0239 0.0000 29. (1.96168) LP ( 3) F 3 s( 0.48%)p99.99( 99.40%)d 0.25( 0.12%) 0.0000 0.0694 0.0010 -0.0002 -0.4906 -0.0004 -0.2833 -0.0002 0.8204 0.0001 0.0142 -0.0086 -0.0050 0.0082 -0.0289 30. (1.98452) LP ( 1)Cl 4 s( 92.82%)p 0.08( 7.18%)d 0.00( 0.00%) 0.0000 0.0000 0.9634 0.0014 0.0005 0.0000 0.1266 -0.0034 0.0000 -0.0731 0.0020 0.0000 -0.2246 0.0022 -0.0016 -0.0003 0.0002 0.0009 -0.0016 31. (1.97551) LP ( 2)Cl 4 s( 1.07%)p92.27( 98.89%)d 0.03( 0.04%) 0.0000 0.0000 0.1035 -0.0007 0.0000 0.0000 0.4935 0.0049 0.0000 -0.2849 -0.0028 0.0000 0.8150 0.0053 0.0072 -0.0077 0.0044 -0.0042 0.0143 32. (1.97534) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4999 0.0035 0.0000 0.8659 0.0061 0.0000 0.0000 0.0000 -0.0080 0.0049 0.0084 -0.0139 0.0000 33. (1.98359) LP ( 1) F 5 s( 83.19%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 0.9121 -0.0032 0.0004 0.0000 0.0000 -0.3693 0.0039 0.1779 -0.0028 0.0000 0.0000 0.0041 0.0045 0.0019 34. (1.96207) 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0276 -0.0211 0.0000 0.0000 0.0000 35. (1.96168) LP ( 3) F 5 s( 0.48%)p99.99( 99.40%)d 0.25( 0.12%) 0.0000 0.0694 0.0010 -0.0002 0.0000 0.0000 0.5665 0.0005 0.8204 0.0001 0.0000 0.0000 0.0099 -0.0164 -0.0289 36. (1.98359) LP ( 1) F 6 s( 83.19%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 0.9121 -0.0032 0.0004 -0.3198 0.0034 0.1846 -0.0020 0.1779 -0.0028 0.0039 0.0036 -0.0021 -0.0022 0.0019 37. (1.96207) 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 0.4997 0.0001 0.8655 0.0003 0.0000 0.0000 0.0138 -0.0105 -0.0182 0.0239 0.0000 38. (1.96168) LP ( 3) F 6 s( 0.48%)p99.99( 99.40%)d 0.25( 0.12%) 0.0000 0.0694 0.0010 -0.0002 0.4906 0.0004 -0.2833 -0.0002 0.8204 0.0001 -0.0142 0.0086 -0.0050 0.0082 -0.0289 39. (1.98452) LP ( 1)Cl 7 s( 92.82%)p 0.08( 7.18%)d 0.00( 0.00%) 0.0000 0.0000 0.9634 0.0014 0.0005 0.0000 -0.1266 0.0034 0.0000 -0.0731 0.0020 0.0000 -0.2246 0.0022 0.0016 0.0003 0.0002 0.0009 -0.0016 40. (1.97551) LP ( 2)Cl 7 s( 1.07%)p92.27( 98.89%)d 0.03( 0.04%) 0.0000 0.0000 0.1035 -0.0007 0.0000 0.0000 -0.4935 -0.0049 0.0000 -0.2849 -0.0028 0.0000 0.8150 0.0053 -0.0072 0.0077 0.0044 -0.0042 0.0143 41. (1.97534) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4999 -0.0035 0.0000 0.8659 0.0061 0.0000 0.0000 0.0000 0.0080 -0.0049 0.0084 -0.0139 0.0000 42. (1.19749) LP ( 4)Cl 7 s( 6.09%)p15.35( 93.45%)d 0.08( 0.47%) 0.0000 0.0000 0.2465 -0.0084 -0.0033 0.0000 0.6984 -0.0120 0.0000 0.4032 -0.0069 0.0000 0.5325 -0.0207 0.0366 0.0463 0.0268 0.0211 -0.0047 43. (1.82147) BD ( 1) S 1-Cl 2 ( 41.58%) 0.6448* S 1 s( 25.18%)p 2.05( 51.54%)d 0.92( 23.28%) 0.0000 0.0000 0.5010 0.0277 -0.0007 0.0000 -0.1264 0.0159 0.0000 0.5263 -0.0296 0.0000 -0.4705 -0.0036 0.1096 0.1555 -0.3627 -0.2551 0.0012 ( 58.42%) 0.7643*Cl 2 s( 6.13%)p15.22( 93.32%)d 0.09( 0.55%) 0.0000 0.0000 0.2463 -0.0248 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.8056 0.0277 0.0000 0.5318 -0.0236 0.0000 0.0000 -0.0577 -0.0462 -0.0058 44. (1.96624) BD ( 1) S 1- F 3 ( 26.21%) 0.5120* S 1 s( 9.31%)p 9.42( 87.67%)d 0.33( 3.03%) 0.0000 0.0000 0.3022 -0.0417 0.0015 0.0000 0.6573 0.0370 0.0000 0.3795 0.0214 0.0000 0.5458 0.0298 0.0879 0.1224 0.0707 0.0508 -0.0027 ( 73.79%) 0.8590* F 3 s( 16.30%)p 5.12( 83.45%)d 0.01( 0.24%) 0.0000 0.4038 -0.0043 -0.0006 -0.6369 0.0031 -0.3677 0.0018 -0.5419 0.0005 0.0236 0.0355 0.0205 0.0136 0.0021 45. (1.82147) BD ( 1) S 1-Cl 4 ( 41.58%) 0.6448* S 1 s( 25.18%)p 2.05( 51.54%)d 0.92( 23.28%) 0.0000 0.0000 0.5010 0.0277 -0.0007 0.0000 0.3926 -0.0177 0.0000 -0.3726 0.0286 0.0000 -0.4705 -0.0036 -0.1661 -0.2364 0.3160 0.2224 0.0012 ( 58.42%) 0.7643*Cl 4 s( 6.13%)p15.22( 93.32%)d 0.09( 0.55%) 0.0000 0.0000 0.2463 -0.0248 -0.0030 0.0000 -0.6977 0.0240 0.0000 0.4028 -0.0138 0.0000 0.5318 -0.0236 -0.0400 -0.0500 0.0288 0.0231 -0.0058 46. (1.89286) BD ( 1) S 1- F 5 ( 21.47%) 0.4634* S 1 s( 20.17%)p 2.62( 52.92%)d 1.33( 26.91%) 0.0000 0.0000 0.4481 -0.0294 0.0012 0.0000 -0.1197 0.0174 0.0000 -0.6231 -0.0702 0.0000 0.3475 0.0264 0.1165 0.1653 -0.3895 -0.2765 -0.0021 ( 78.53%) 0.8862* F 5 s( 16.30%)p 5.12( 83.45%)d 0.01( 0.24%) 0.0000 0.4038 -0.0043 -0.0006 0.0000 0.0000 0.7354 -0.0036 -0.5419 0.0005 0.0000 0.0000 -0.0410 -0.0272 0.0021 47. (1.89286) BD ( 1) S 1- F 6 ( 21.47%) 0.4634* S 1 s( 20.17%)p 2.62( 52.92%)d 1.33( 26.91%) 0.0000 0.0000 0.4481 -0.0294 0.0012 0.0000 -0.5995 -0.0522 0.0000 0.2079 0.0502 0.0000 0.3475 0.0264 -0.1812 -0.2547 0.3379 0.2392 -0.0021 ( 78.53%) 0.8862* F 6 s( 16.30%)p 5.12( 83.45%)d 0.01( 0.24%) 0.0000 0.4038 -0.0043 -0.0006 0.6369 -0.0031 -0.3677 0.0018 -0.5419 0.0005 -0.0236 -0.0355 0.0205 0.0136 0.0021 ---------------- non-Lewis ---------------------------------------------------- 48. (0.31928) BD*( 1) S 1-Cl 2 ( 58.42%) 0.7643* S 1 s( 25.18%)p 2.05( 51.54%)d 0.92( 23.28%) 0.0000 0.0000 0.5010 0.0277 -0.0007 0.0000 -0.1264 0.0159 0.0000 0.5263 -0.0296 0.0000 -0.4705 -0.0036 0.1096 0.1555 -0.3627 -0.2551 0.0012 ( 41.58%) -0.6448*Cl 2 s( 6.13%)p15.22( 93.32%)d 0.09( 0.55%) 0.0000 0.0000 0.2463 -0.0248 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.8056 0.0277 0.0000 0.5318 -0.0236 0.0000 0.0000 -0.0577 -0.0462 -0.0058 49. (0.38517) BD*( 1) S 1- F 3 ( 73.79%) 0.8590* S 1 s( 9.31%)p 9.42( 87.67%)d 0.33( 3.03%) 0.0000 0.0000 0.3022 -0.0417 0.0015 0.0000 0.6573 0.0370 0.0000 0.3795 0.0214 0.0000 0.5458 0.0298 0.0879 0.1224 0.0707 0.0508 -0.0027 ( 26.21%) -0.5120* F 3 s( 16.30%)p 5.12( 83.45%)d 0.01( 0.24%) 0.0000 0.4038 -0.0043 -0.0006 -0.6369 0.0031 -0.3677 0.0018 -0.5419 0.0005 0.0236 0.0355 0.0205 0.0136 0.0021 50. (0.31928) BD*( 1) S 1-Cl 4 ( 58.42%) 0.7643* S 1 s( 25.18%)p 2.05( 51.54%)d 0.92( 23.28%) 0.0000 0.0000 0.5010 0.0277 -0.0007 0.0000 0.3926 -0.0177 0.0000 -0.3726 0.0286 0.0000 -0.4705 -0.0036 -0.1661 -0.2364 0.3160 0.2224 0.0012 ( 41.58%) -0.6448*Cl 4 s( 6.13%)p15.22( 93.32%)d 0.09( 0.55%) 0.0000 0.0000 0.2463 -0.0248 -0.0030 0.0000 -0.6977 0.0240 0.0000 0.4028 -0.0138 0.0000 0.5318 -0.0236 -0.0400 -0.0500 0.0288 0.0231 -0.0058 51. (0.30440) BD*( 1) S 1- F 5 ( 78.53%) 0.8862* S 1 s( 20.17%)p 2.62( 52.92%)d 1.33( 26.91%) 0.0000 0.0000 0.4481 -0.0294 0.0012 0.0000 -0.1197 0.0174 0.0000 -0.6231 -0.0702 0.0000 0.3475 0.0264 0.1165 0.1653 -0.3895 -0.2765 -0.0021 ( 21.47%) -0.4634* F 5 s( 16.30%)p 5.12( 83.45%)d 0.01( 0.24%) 0.0000 0.4038 -0.0043 -0.0006 0.0000 0.0000 0.7354 -0.0036 -0.5419 0.0005 0.0000 0.0000 -0.0410 -0.0272 0.0021 52. (0.30440) BD*( 1) S 1- F 6 ( 78.53%) 0.8862* S 1 s( 20.17%)p 2.62( 52.92%)d 1.33( 26.91%) 0.0000 0.0000 0.4481 -0.0294 0.0012 0.0000 -0.5995 -0.0522 0.0000 0.2079 0.0502 0.0000 0.3475 0.0264 -0.1812 -0.2547 0.3379 0.2392 -0.0021 ( 21.47%) -0.4634* F 6 s( 16.30%)p 5.12( 83.45%)d 0.01( 0.24%) 0.0000 0.4038 -0.0043 -0.0006 0.6369 -0.0031 -0.3677 0.0018 -0.5419 0.0005 -0.0236 -0.0355 0.0205 0.0136 0.0021 53. (0.10670) RY ( 1) S 1 s( 0.39%)p17.47( 6.83%)d99.99( 92.78%) 0.0000 0.0000 0.0624 -0.0045 0.0007 0.0000 -0.1536 0.1351 0.0000 -0.0887 0.0780 0.0000 -0.1090 0.0258 0.4859 0.6780 0.3914 0.2805 -0.0072 54. (0.01997) RY ( 2) S 1 s( 11.06%)p 7.99( 88.38%)d 0.05( 0.56%) 0.0000 0.0000 0.0328 0.3309 -0.0058 0.0000 -0.0053 0.0322 0.0000 -0.0031 0.0186 0.0000 0.0567 -0.9376 0.0141 0.0159 0.0092 0.0081 0.0707 55. (0.01856) RY ( 3) S 1 s( 0.00%)p 1.00( 1.59%)d61.88( 98.41%) 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 0.0018 -0.1092 0.0000 0.0011 -0.0630 0.0000 0.0000 -0.0018 0.7087 -0.4857 -0.2804 0.4091 -0.0022 56. (0.01856) RY ( 4) S 1 s( 0.00%)p 1.00( 1.63%)d60.26( 98.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0639 0.0000 0.0020 -0.1106 0.0000 0.0000 0.0000 -0.4089 0.2806 -0.4861 0.7082 0.0000 57. (0.01838) RY ( 5) S 1 s( 0.13%)p 5.76( 0.78%)d99.99( 99.09%) 0.0000 0.0000 -0.0003 0.0335 -0.0150 0.0000 -0.0010 0.0079 0.0000 -0.0006 0.0045 0.0000 0.0026 0.0876 0.0044 0.0010 0.0006 0.0025 0.9954 58. (0.01536) RY ( 6) S 1 s( 0.00%)p 1.00( 97.28%)d 0.03( 2.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 -0.4929 0.0000 -0.0277 0.8537 0.0000 0.0000 0.0000 -0.0226 0.0793 -0.1374 0.0391 0.0000 59. (0.01502) RY ( 7) S 1 s( 0.01%)p99.99( 95.71%)d99.99( 4.28%) 0.0000 0.0000 0.0049 0.0111 -0.0001 0.0000 0.0183 -0.8466 0.0000 0.0105 -0.4888 0.0000 -0.0047 -0.0303 -0.0081 0.1787 0.1032 -0.0047 0.0111 60. (0.00095) RY ( 8) S 1 s( 88.56%)p 0.13( 11.09%)d 0.00( 0.35%) 0.0000 0.0000 0.0006 0.9368 0.0896 0.0000 -0.0001 -0.0002 0.0000 -0.0001 -0.0001 0.0000 0.0527 0.3288 0.0005 0.0007 0.0004 0.0003 -0.0593 61. (0.00003) RY ( 9) S 1 s( 99.84%)p 0.00( 0.12%)d 0.00( 0.04%) 62. (0.00335) RY ( 1)Cl 2 s( 54.59%)p 0.68( 37.38%)d 0.15( 8.03%) 0.0000 0.0000 0.0108 0.7385 -0.0188 0.0000 0.0000 0.0000 0.0000 -0.0454 -0.5846 0.0000 0.0302 0.1706 0.0000 0.0000 0.1039 0.2158 0.1515 63. (0.00064) RY ( 2)Cl 2 s( 1.64%)p18.71( 30.60%)d41.42( 67.76%) 0.0000 0.0000 -0.0045 0.1265 -0.0185 0.0000 0.0000 0.0000 0.0000 0.0034 0.4018 0.0000 -0.0251 0.3794 0.0000 0.0000 -0.5066 0.1614 0.6284 64. (0.00062) RY ( 3)Cl 2 s( 0.00%)p 1.00( 88.13%)d 0.13( 11.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.9387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0964 0.3308 0.0000 0.0000 0.0000 65. (0.00059) RY ( 4)Cl 2 s( 0.00%)p 1.00( 1.30%)d75.65( 98.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.1128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8212 -0.5591 0.0000 0.0000 0.0000 66. (0.00037) RY ( 5)Cl 2 s( 1.01%)p67.17( 67.55%)d31.28( 31.45%) 0.0000 0.0000 0.0079 0.0961 0.0274 0.0000 0.0000 0.0000 0.0000 -0.0262 0.3329 0.0000 0.0210 0.7507 0.0000 0.0000 0.4829 -0.0646 -0.2776 67. (0.00009) RY ( 6)Cl 2 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) 68. (0.00007) RY ( 7)Cl 2 s( 33.85%)p 0.40( 13.63%)d 1.55( 52.52%) 69. (0.00006) RY ( 8)Cl 2 s( 11.97%)p 3.85( 46.06%)d 3.50( 41.96%) 70. (0.00003) RY ( 9)Cl 2 s( 0.26%)p10.75( 2.75%)d99.99( 96.99%) 71. (0.00000) RY (10)Cl 2 s( 96.67%)p 0.03( 2.63%)d 0.01( 0.70%) 72. (0.00387) RY ( 1) F 3 s( 87.21%)p 0.14( 12.20%)d 0.01( 0.58%) 0.0000 0.0039 0.9339 -0.0066 -0.0029 -0.1923 -0.0017 -0.1110 -0.0063 -0.2696 -0.0037 -0.0494 -0.0285 -0.0021 -0.0505 73. (0.00062) RY ( 2) F 3 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0000 0.0000 0.0048 -0.4670 -0.0084 0.8088 0.0000 0.0000 -0.1783 -0.0113 0.0196 0.3087 0.0000 74. (0.00058) RY ( 3) F 3 s( 8.25%)p 9.47( 78.14%)d 1.65( 13.60%) 0.0000 0.0033 0.1041 0.2677 0.0008 -0.3535 0.0005 -0.2041 -0.0141 0.7840 0.1272 -0.2129 -0.1229 0.0735 -0.2324 75. (0.00022) RY ( 4) F 3 s( 70.52%)p 0.24( 17.14%)d 0.17( 12.34%) 0.0000 0.0054 0.0828 0.8356 -0.0125 0.3555 -0.0072 0.2053 -0.0024 -0.0519 -0.2349 -0.1591 -0.0919 -0.1356 0.1267 76. (0.00011) RY ( 5) F 3 s( 0.00%)p 1.00( 2.95%)d32.85( 97.05%) 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.0845 0.0274 0.1463 0.0000 0.0000 0.2479 -0.4256 0.7372 -0.4294 0.0000 77. (0.00008) RY ( 6) F 3 s( 1.59%)p 7.01( 11.14%)d54.89( 87.27%) 78. (0.00005) RY ( 7) F 3 s( 0.07%)p60.18( 4.04%)d99.99( 95.89%) 79. (0.00004) RY ( 8) F 3 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 80. (0.00001) RY ( 9) F 3 s( 12.72%)p 0.12( 1.57%)d 6.74( 85.72%) 81. (0.00001) RY (10) F 3 s( 19.66%)p 3.87( 76.11%)d 0.22( 4.23%) 82. (0.00335) RY ( 1)Cl 4 s( 54.59%)p 0.68( 37.38%)d 0.15( 8.03%) 0.0000 0.0000 0.0108 0.7385 -0.0188 0.0000 -0.0393 -0.5063 0.0000 0.0227 0.2923 0.0000 0.0302 0.1706 0.1869 0.0899 -0.0519 -0.1079 0.1515 83. (0.00064) RY ( 2)Cl 4 s( 1.64%)p18.71( 30.60%)d41.42( 67.76%) 0.0000 0.0000 -0.0045 0.1265 -0.0185 0.0000 0.0030 0.3480 0.0000 -0.0017 -0.2009 0.0000 -0.0251 0.3794 0.1398 -0.4387 0.2533 -0.0807 0.6284 84. (0.00062) RY ( 3)Cl 4 s( 0.00%)p 1.00( 88.13%)d 0.13( 11.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.4694 0.0000 -0.0071 0.8130 0.0000 0.0000 0.0000 0.0482 0.1654 0.2865 0.0835 0.0000 85. (0.00059) RY ( 4)Cl 4 s( 0.00%)p 1.00( 1.30%)d75.65( 98.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.0564 0.0000 0.0154 0.0977 0.0000 0.0000 0.0000 0.4106 -0.2795 -0.4842 0.7112 0.0000 86. (0.00037) RY ( 5)Cl 4 s( 1.01%)p67.17( 67.55%)d31.28( 31.45%) 0.0000 0.0000 0.0079 0.0961 0.0274 0.0000 -0.0227 0.2883 0.0000 0.0131 -0.1664 0.0000 0.0210 0.7507 -0.0560 0.4182 -0.2415 0.0323 -0.2776 87. (0.00009) RY ( 6)Cl 4 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) 88. (0.00007) RY ( 7)Cl 4 s( 33.85%)p 0.40( 13.63%)d 1.55( 52.52%) 89. (0.00006) RY ( 8)Cl 4 s( 11.97%)p 3.85( 46.06%)d 3.50( 41.96%) 90. (0.00003) RY ( 9)Cl 4 s( 0.26%)p10.75( 2.75%)d99.99( 96.99%) 91. (0.00000) RY (10)Cl 4 s( 96.67%)p 0.03( 2.63%)d 0.01( 0.70%) 92. (0.00387) RY ( 1) F 5 s( 87.21%)p 0.14( 12.20%)d 0.01( 0.58%) 0.0000 0.0039 0.9339 -0.0066 0.0000 0.0000 0.0034 0.2221 -0.0063 -0.2696 0.0000 0.0000 0.0571 0.0043 -0.0505 93. (0.00062) RY ( 2) F 5 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0000 0.0000 -0.0097 0.9340 0.0000 0.0000 0.0000 0.0000 0.3565 0.0226 0.0000 0.0000 0.0000 94. (0.00058) RY ( 3) F 5 s( 8.25%)p 9.47( 78.14%)d 1.65( 13.60%) 0.0000 0.0033 0.1041 0.2677 0.0000 0.0000 -0.0010 0.4082 -0.0141 0.7840 0.0000 0.0000 0.2458 -0.1469 -0.2324 95. (0.00022) RY ( 4) F 5 s( 70.52%)p 0.24( 17.14%)d 0.17( 12.34%) 0.0000 0.0054 0.0828 0.8356 0.0000 0.0000 0.0144 -0.4105 -0.0024 -0.0519 0.0000 0.0000 0.1837 0.2712 0.1267 96. (0.00011) RY ( 5) F 5 s( 0.00%)p 1.00( 2.95%)d32.85( 97.05%) 0.0000 0.0000 0.0000 0.0000 0.0316 0.1690 0.0000 0.0000 0.0000 0.0000 -0.4958 0.8512 0.0000 0.0000 0.0000 97. (0.00008) RY ( 6) F 5 s( 1.59%)p 7.01( 11.14%)d54.89( 87.27%) 98. (0.00005) RY ( 7) F 5 s( 0.07%)p60.18( 4.04%)d99.99( 95.89%) 99. (0.00004) RY ( 8) F 5 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 100. (0.00001) RY ( 9) F 5 s( 12.72%)p 0.12( 1.57%)d 6.74( 85.72%) 101. (0.00001) RY (10) F 5 s( 19.66%)p 3.87( 76.11%)d 0.22( 4.23%) 102. (0.00387) RY ( 1) F 6 s( 87.21%)p 0.14( 12.20%)d 0.01( 0.58%) 0.0000 0.0039 0.9339 -0.0066 0.0029 0.1923 -0.0017 -0.1110 -0.0063 -0.2696 0.0037 0.0494 -0.0285 -0.0021 -0.0505 103. (0.00062) RY ( 2) F 6 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.4670 -0.0084 0.8088 0.0000 0.0000 0.1783 0.0113 0.0196 0.3087 0.0000 104. (0.00058) RY ( 3) F 6 s( 8.25%)p 9.47( 78.14%)d 1.65( 13.60%) 0.0000 0.0033 0.1041 0.2677 -0.0008 0.3535 0.0005 -0.2041 -0.0141 0.7840 -0.1272 0.2129 -0.1229 0.0735 -0.2324 105. (0.00022) RY ( 4) F 6 s( 70.52%)p 0.24( 17.14%)d 0.17( 12.34%) 0.0000 0.0054 0.0828 0.8356 0.0125 -0.3555 -0.0072 0.2053 -0.0024 -0.0519 0.2349 0.1591 -0.0919 -0.1356 0.1267 106. (0.00011) RY ( 5) F 6 s( 0.00%)p 1.00( 2.95%)d32.85( 97.05%) 0.0000 0.0000 0.0000 0.0000 0.0158 0.0845 0.0274 0.1463 0.0000 0.0000 -0.2479 0.4256 0.7372 -0.4294 0.0000 107. (0.00008) RY ( 6) F 6 s( 1.59%)p 7.01( 11.14%)d54.89( 87.27%) 108. (0.00005) RY ( 7) F 6 s( 0.07%)p60.18( 4.04%)d99.99( 95.89%) 109. (0.00004) RY ( 8) F 6 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 110. (0.00001) RY ( 9) F 6 s( 12.72%)p 0.12( 1.57%)d 6.74( 85.72%) 111. (0.00001) RY (10) F 6 s( 19.66%)p 3.87( 76.11%)d 0.22( 4.23%) 112. (0.00276) RY ( 1)Cl 7 s( 54.79%)p 0.66( 36.18%)d 0.16( 9.03%) 0.0000 0.0000 0.0052 0.7399 -0.0201 0.0000 0.0238 0.4958 0.0000 0.0137 0.2863 0.0000 0.0174 0.1816 -0.1961 -0.0712 -0.0411 -0.1132 0.1797 113. (0.00062) RY ( 2)Cl 7 s( 1.04%)p31.79( 33.12%)d63.18( 65.83%) 0.0000 0.0000 -0.0039 0.1006 -0.0170 0.0000 -0.0015 -0.3730 0.0000 -0.0009 -0.2153 0.0000 -0.0239 0.3810 -0.1290 0.4375 0.2526 -0.0745 0.6172 114. (0.00062) RY ( 3)Cl 7 s( 0.00%)p 1.00( 88.13%)d 0.13( 11.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 -0.4694 0.0000 -0.0071 0.8130 0.0000 0.0000 0.0000 -0.0482 -0.1654 0.2865 0.0835 0.0000 115. (0.00059) RY ( 4)Cl 7 s( 0.00%)p 1.00( 1.30%)d75.65( 98.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0564 0.0000 0.0154 0.0977 0.0000 0.0000 0.0000 -0.4106 0.2795 -0.4842 0.7112 0.0000 116. (0.00037) RY ( 5)Cl 7 s( 1.07%)p62.15( 66.39%)d30.47( 32.55%) 0.0000 0.0000 0.0079 0.0994 0.0273 0.0000 0.0225 -0.2793 0.0000 0.0130 -0.1613 0.0000 0.0211 0.7475 0.0553 -0.4249 -0.2453 0.0319 -0.2840 117. (0.00009) RY ( 6)Cl 7 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) 118. (0.00007) RY ( 7)Cl 7 s( 34.19%)p 0.39( 13.30%)d 1.54( 52.51%) 119. (0.00006) RY ( 8)Cl 7 s( 12.01%)p 3.84( 46.09%)d 3.49( 41.89%) 120. (0.00003) RY ( 9)Cl 7 s( 0.26%)p10.58( 2.75%)d99.99( 96.99%) 121. (0.00000) RY (10)Cl 7 s( 96.67%)p 0.03( 2.63%)d 0.01( 0.70%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 25. LP ( 2)Cl 2 -- -- 32.0 90.0 -- -- -- -- 26. LP ( 3)Cl 2 -- -- 88.6 182.3 -- -- -- -- 28. LP ( 2) F 3 -- -- 90.2 120.2 -- -- -- -- 29. LP ( 3) F 3 -- -- 35.2 210.0 -- -- -- -- 31. LP ( 2)Cl 4 -- -- 32.0 330.0 -- -- -- -- 32. LP ( 3)Cl 4 -- -- 88.6 62.3 -- -- -- -- 34. LP ( 2) F 5 -- -- 90.2 0.2 -- -- -- -- 35. LP ( 3) F 5 -- -- 35.2 90.0 -- -- -- -- 37. LP ( 2) F 6 -- -- 90.2 59.8 -- -- -- -- 38. LP ( 3) F 6 -- -- 35.2 330.0 -- -- -- -- 40. LP ( 2)Cl 7 -- -- 32.0 210.0 -- -- -- -- 41. LP ( 3)Cl 7 -- -- 88.6 117.7 -- -- -- -- 42. LP ( 4)Cl 7 -- -- 56.4 30.0 -- -- -- -- 43. BD ( 1) S 1-Cl 2 123.3 90.0 129.0 93.4 6.4 -- -- -- 44. BD ( 1) S 1- F 3 53.9 30.0 56.5 30.0 2.6 -- -- -- 45. BD ( 1) S 1-Cl 4 123.3 330.0 129.0 326.6 6.4 -- -- -- 46. BD ( 1) S 1- F 5 53.9 270.0 59.0 267.0 5.7 -- -- -- 47. BD ( 1) S 1- F 6 53.9 150.0 59.0 153.0 5.7 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. F 3:- S 1-:Cl 7 54.7/45.3 3.5489 44 42 45 46 42 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 24. LP ( 1)Cl 2 51. BD*( 1) S 1- F 5 4.88 0.93 0.060 24. LP ( 1)Cl 2 54. RY ( 2) S 1 0.70 1.21 0.026 24. LP ( 1)Cl 2 58. RY ( 6) S 1 1.35 1.24 0.037 25. LP ( 2)Cl 2 49. BD*( 1) S 1- F 3 3.27 0.32 0.029 25. LP ( 2)Cl 2 50. BD*( 1) S 1-Cl 4 1.25 0.33 0.018 25. LP ( 2)Cl 2 52. BD*( 1) S 1- F 6 1.01 0.52 0.020 25. LP ( 2)Cl 2 57. RY ( 5) S 1 0.89 0.99 0.026 26. LP ( 3)Cl 2 49. BD*( 1) S 1- F 3 2.64 0.32 0.026 26. LP ( 3)Cl 2 50. BD*( 1) S 1-Cl 4 0.63 0.33 0.013 26. LP ( 3)Cl 2 52. BD*( 1) S 1- F 6 1.50 0.52 0.025 26. LP ( 3)Cl 2 55. RY ( 3) S 1 1.18 0.97 0.030 27. LP ( 1) F 3 54. RY ( 2) S 1 2.88 1.45 0.058 27. LP ( 1) F 3 59. RY ( 7) S 1 4.46 1.48 0.073 28. LP ( 2) F 3 48. BD*( 1) S 1-Cl 2 2.30 0.44 0.028 28. LP ( 2) F 3 50. BD*( 1) S 1-Cl 4 2.30 0.44 0.028 28. LP ( 2) F 3 51. BD*( 1) S 1- F 5 2.18 0.63 0.033 28. LP ( 2) F 3 52. BD*( 1) S 1- F 6 2.18 0.63 0.033 28. LP ( 2) F 3 56. RY ( 4) S 1 4.31 1.08 0.061 28. LP ( 2) F 3 58. RY ( 6) S 1 1.15 0.94 0.029 29. LP ( 3) F 3 48. BD*( 1) S 1-Cl 2 1.72 0.44 0.025 29. LP ( 3) F 3 50. BD*( 1) S 1-Cl 4 1.72 0.44 0.025 29. LP ( 3) F 3 51. BD*( 1) S 1- F 5 2.96 0.63 0.038 29. LP ( 3) F 3 52. BD*( 1) S 1- F 6 2.96 0.63 0.038 29. LP ( 3) F 3 54. RY ( 2) S 1 0.78 0.91 0.024 29. LP ( 3) F 3 55. RY ( 3) S 1 1.62 1.08 0.037 29. LP ( 3) F 3 57. RY ( 5) S 1 3.02 1.10 0.051 30. LP ( 1)Cl 4 52. BD*( 1) S 1- F 6 4.88 0.93 0.060 30. LP ( 1)Cl 4 54. RY ( 2) S 1 0.70 1.21 0.026 30. LP ( 1)Cl 4 58. RY ( 6) S 1 1.35 1.24 0.037 31. LP ( 2)Cl 4 48. BD*( 1) S 1-Cl 2 1.25 0.33 0.018 31. LP ( 2)Cl 4 49. BD*( 1) S 1- F 3 3.27 0.32 0.029 31. LP ( 2)Cl 4 51. BD*( 1) S 1- F 5 1.01 0.52 0.020 31. LP ( 2)Cl 4 57. RY ( 5) S 1 0.89 0.99 0.026 32. LP ( 3)Cl 4 48. BD*( 1) S 1-Cl 2 0.63 0.33 0.013 32. LP ( 3)Cl 4 49. BD*( 1) S 1- F 3 2.64 0.32 0.026 32. LP ( 3)Cl 4 51. BD*( 1) S 1- F 5 1.50 0.52 0.025 32. LP ( 3)Cl 4 55. RY ( 3) S 1 1.18 0.97 0.030 33. LP ( 1) F 5 48. BD*( 1) S 1-Cl 2 7.20 0.98 0.075 33. LP ( 1) F 5 49. BD*( 1) S 1- F 3 0.62 0.97 0.022 33. LP ( 1) F 5 52. BD*( 1) S 1- F 6 0.79 1.17 0.027 33. LP ( 1) F 5 54. RY ( 2) S 1 3.30 1.45 0.062 33. LP ( 1) F 5 58. RY ( 6) S 1 3.27 1.48 0.062 33. LP ( 1) F 5 59. RY ( 7) S 1 0.98 1.48 0.034 34. LP ( 2) F 5 49. BD*( 1) S 1- F 3 5.37 0.43 0.043 34. LP ( 2) F 5 50. BD*( 1) S 1-Cl 4 1.32 0.44 0.022 34. LP ( 2) F 5 52. BD*( 1) S 1- F 6 3.29 0.63 0.040 34. LP ( 2) F 5 55. RY ( 3) S 1 3.24 1.08 0.053 34. LP ( 2) F 5 56. RY ( 4) S 1 1.08 1.08 0.030 34. LP ( 2) F 5 59. RY ( 7) S 1 0.81 0.94 0.025 35. LP ( 3) F 5 49. BD*( 1) S 1- F 3 6.34 0.43 0.047 35. LP ( 3) F 5 50. BD*( 1) S 1-Cl 4 2.70 0.44 0.031 35. LP ( 3) F 5 52. BD*( 1) S 1- F 6 2.00 0.63 0.032 35. LP ( 3) F 5 54. RY ( 2) S 1 0.74 0.91 0.023 35. LP ( 3) F 5 56. RY ( 4) S 1 1.21 1.08 0.032 35. LP ( 3) F 5 57. RY ( 5) S 1 3.02 1.10 0.051 36. LP ( 1) F 6 49. BD*( 1) S 1- F 3 0.62 0.97 0.022 36. LP ( 1) F 6 50. BD*( 1) S 1-Cl 4 7.20 0.98 0.075 36. LP ( 1) F 6 51. BD*( 1) S 1- F 5 0.79 1.17 0.027 36. LP ( 1) F 6 54. RY ( 2) S 1 3.30 1.45 0.062 36. LP ( 1) F 6 58. RY ( 6) S 1 3.27 1.48 0.062 36. LP ( 1) F 6 59. RY ( 7) S 1 0.98 1.48 0.034 37. LP ( 2) F 6 48. BD*( 1) S 1-Cl 2 1.32 0.44 0.022 37. LP ( 2) F 6 49. BD*( 1) S 1- F 3 5.37 0.43 0.043 37. LP ( 2) F 6 51. BD*( 1) S 1- F 5 3.29 0.63 0.040 37. LP ( 2) F 6 55. RY ( 3) S 1 3.24 1.08 0.053 37. LP ( 2) F 6 56. RY ( 4) S 1 1.08 1.08 0.030 37. LP ( 2) F 6 59. RY ( 7) S 1 0.81 0.94 0.025 38. LP ( 3) F 6 48. BD*( 1) S 1-Cl 2 2.70 0.44 0.031 38. LP ( 3) F 6 49. BD*( 1) S 1- F 3 6.34 0.43 0.047 38. LP ( 3) F 6 51. BD*( 1) S 1- F 5 2.00 0.63 0.032 38. LP ( 3) F 6 54. RY ( 2) S 1 0.74 0.91 0.023 38. LP ( 3) F 6 56. RY ( 4) S 1 1.21 1.08 0.032 38. LP ( 3) F 6 57. RY ( 5) S 1 3.02 1.10 0.051 43. BD ( 1) S 1-Cl 2 48. BD*( 1) S 1-Cl 2 2.34 0.51 0.031 43. BD ( 1) S 1-Cl 2 49. BD*( 1) S 1- F 3 5.25 0.50 0.046 43. BD ( 1) S 1-Cl 2 50. BD*( 1) S 1-Cl 4 83.00 0.51 0.184 43. BD ( 1) S 1-Cl 2 51. BD*( 1) S 1- F 5 38.94 0.70 0.147 43. BD ( 1) S 1-Cl 2 52. BD*( 1) S 1- F 6 81.98 0.70 0.214 43. BD ( 1) S 1-Cl 2 72. RY ( 1) F 3 0.60 2.93 0.037 43. BD ( 1) S 1-Cl 2 86. RY ( 5)Cl 4 0.52 1.09 0.021 43. BD ( 1) S 1-Cl 2 88. RY ( 7)Cl 4 0.68 1.35 0.027 43. BD ( 1) S 1-Cl 2 92. RY ( 1) F 5 2.69 2.93 0.079 43. BD ( 1) S 1-Cl 2 97. RY ( 6) F 5 0.62 2.47 0.035 43. BD ( 1) S 1-Cl 2 100. RY ( 9) F 5 1.28 3.03 0.056 43. BD ( 1) S 1-Cl 2 102. RY ( 1) F 6 5.20 2.93 0.110 43. BD ( 1) S 1-Cl 2 107. RY ( 6) F 6 0.55 2.47 0.033 43. BD ( 1) S 1-Cl 2 110. RY ( 9) F 6 1.66 3.03 0.063 44. BD ( 1) S 1- F 3 48. BD*( 1) S 1-Cl 2 2.90 0.83 0.044 44. BD ( 1) S 1- F 3 49. BD*( 1) S 1- F 3 1.60 0.82 0.032 44. BD ( 1) S 1- F 3 50. BD*( 1) S 1-Cl 4 2.90 0.83 0.044 44. BD ( 1) S 1- F 3 51. BD*( 1) S 1- F 5 2.94 1.02 0.049 44. BD ( 1) S 1- F 3 52. BD*( 1) S 1- F 6 2.94 1.02 0.049 44. BD ( 1) S 1- F 3 53. RY ( 1) S 1 2.42 1.64 0.056 45. BD ( 1) S 1-Cl 4 48. BD*( 1) S 1-Cl 2 83.00 0.51 0.184 45. BD ( 1) S 1-Cl 4 49. BD*( 1) S 1- F 3 5.25 0.50 0.046 45. BD ( 1) S 1-Cl 4 50. BD*( 1) S 1-Cl 4 2.34 0.51 0.031 45. BD ( 1) S 1-Cl 4 51. BD*( 1) S 1- F 5 81.98 0.70 0.214 45. BD ( 1) S 1-Cl 4 52. BD*( 1) S 1- F 6 38.94 0.70 0.147 45. BD ( 1) S 1-Cl 4 66. RY ( 5)Cl 2 0.52 1.09 0.021 45. BD ( 1) S 1-Cl 4 68. RY ( 7)Cl 2 0.68 1.35 0.027 45. BD ( 1) S 1-Cl 4 72. RY ( 1) F 3 0.60 2.93 0.037 45. BD ( 1) S 1-Cl 4 92. RY ( 1) F 5 5.20 2.93 0.110 45. BD ( 1) S 1-Cl 4 97. RY ( 6) F 5 0.55 2.47 0.033 45. BD ( 1) S 1-Cl 4 100. RY ( 9) F 5 1.66 3.03 0.063 45. BD ( 1) S 1-Cl 4 102. RY ( 1) F 6 2.69 2.93 0.079 45. BD ( 1) S 1-Cl 4 107. RY ( 6) F 6 0.62 2.47 0.035 45. BD ( 1) S 1-Cl 4 110. RY ( 9) F 6 1.28 3.03 0.056 46. BD ( 1) S 1- F 5 48. BD*( 1) S 1-Cl 2 22.55 0.77 0.118 46. BD ( 1) S 1- F 5 49. BD*( 1) S 1- F 3 5.79 0.76 0.059 46. BD ( 1) S 1- F 5 50. BD*( 1) S 1-Cl 4 46.61 0.77 0.169 46. BD ( 1) S 1- F 5 51. BD*( 1) S 1- F 5 1.09 0.95 0.029 46. BD ( 1) S 1- F 5 52. BD*( 1) S 1- F 6 51.91 0.95 0.199 46. BD ( 1) S 1- F 5 92. RY ( 1) F 5 1.78 3.19 0.067 46. BD ( 1) S 1- F 5 102. RY ( 1) F 6 1.70 3.19 0.066 46. BD ( 1) S 1- F 5 110. RY ( 9) F 6 0.99 3.29 0.051 47. BD ( 1) S 1- F 6 48. BD*( 1) S 1-Cl 2 46.61 0.77 0.169 47. BD ( 1) S 1- F 6 49. BD*( 1) S 1- F 3 5.79 0.76 0.059 47. BD ( 1) S 1- F 6 50. BD*( 1) S 1-Cl 4 22.55 0.77 0.118 47. BD ( 1) S 1- F 6 51. BD*( 1) S 1- F 5 51.91 0.95 0.199 47. BD ( 1) S 1- F 6 52. BD*( 1) S 1- F 6 1.09 0.95 0.029 47. BD ( 1) S 1- F 6 92. RY ( 1) F 5 1.70 3.19 0.066 47. BD ( 1) S 1- F 6 100. RY ( 9) F 5 0.99 3.29 0.051 47. BD ( 1) S 1- F 6 102. RY ( 1) F 6 1.78 3.19 0.067 from unit 1 to unit 2 34. LP ( 2) F 5 112. RY ( 1)Cl 7 0.08 1.16 0.008 35. LP ( 3) F 5 112. RY ( 1)Cl 7 0.06 1.17 0.008 37. LP ( 2) F 6 112. RY ( 1)Cl 7 0.08 1.16 0.008 38. LP ( 3) F 6 112. RY ( 1)Cl 7 0.06 1.17 0.008 43. BD ( 1) S 1-Cl 2 112. RY ( 1)Cl 7 0.70 1.24 0.026 43. BD ( 1) S 1-Cl 2 114. RY ( 3)Cl 7 0.24 1.08 0.014 43. BD ( 1) S 1-Cl 2 117. RY ( 6)Cl 7 0.06 1.35 0.008 44. BD ( 1) S 1- F 3 118. RY ( 7)Cl 7 0.05 1.67 0.008 45. BD ( 1) S 1-Cl 4 112. RY ( 1)Cl 7 0.70 1.24 0.026 45. BD ( 1) S 1-Cl 4 114. RY ( 3)Cl 7 0.24 1.08 0.014 45. BD ( 1) S 1-Cl 4 117. RY ( 6)Cl 7 0.06 1.35 0.008 46. BD ( 1) S 1- F 5 115. RY ( 4)Cl 7 0.20 1.68 0.016 47. BD ( 1) S 1- F 6 115. RY ( 4)Cl 7 0.20 1.68 0.016 from unit 2 to unit 1 39. LP ( 1)Cl 7 48. BD*( 1) S 1-Cl 2 0.47 0.75 0.017 39. LP ( 1)Cl 7 49. BD*( 1) S 1- F 3 13.16 0.74 0.088 39. LP ( 1)Cl 7 50. BD*( 1) S 1-Cl 4 0.47 0.75 0.017 39. LP ( 1)Cl 7 51. BD*( 1) S 1- F 5 0.98 0.93 0.027 39. LP ( 1)Cl 7 52. BD*( 1) S 1- F 6 0.98 0.93 0.027 39. LP ( 1)Cl 7 53. RY ( 1) S 1 1.53 1.56 0.044 39. LP ( 1)Cl 7 54. RY ( 2) S 1 0.52 1.21 0.022 39. LP ( 1)Cl 7 59. RY ( 7) S 1 1.65 1.25 0.041 39. LP ( 1)Cl 7 60. RY ( 8) S 1 0.24 1.65 0.018 39. LP ( 1)Cl 7 72. RY ( 1) F 3 0.06 3.17 0.012 39. LP ( 1)Cl 7 75. RY ( 4) F 3 0.10 3.62 0.017 40. LP ( 2)Cl 7 48. BD*( 1) S 1-Cl 2 0.67 0.33 0.013 40. LP ( 2)Cl 7 49. BD*( 1) S 1- F 3 0.05 0.32 0.004 40. LP ( 2)Cl 7 50. BD*( 1) S 1-Cl 4 0.67 0.33 0.013 40. LP ( 2)Cl 7 51. BD*( 1) S 1- F 5 1.60 0.52 0.026 40. LP ( 2)Cl 7 52. BD*( 1) S 1- F 6 1.60 0.52 0.026 40. LP ( 2)Cl 7 54. RY ( 2) S 1 0.36 0.80 0.015 40. LP ( 2)Cl 7 55. RY ( 3) S 1 0.44 0.97 0.019 40. LP ( 2)Cl 7 57. RY ( 5) S 1 0.86 0.99 0.026 40. LP ( 2)Cl 7 59. RY ( 7) S 1 0.37 0.84 0.016 41. LP ( 3)Cl 7 48. BD*( 1) S 1-Cl 2 1.04 0.33 0.017 41. LP ( 3)Cl 7 50. BD*( 1) S 1-Cl 4 1.04 0.33 0.017 41. LP ( 3)Cl 7 51. BD*( 1) S 1- F 5 1.07 0.52 0.021 41. LP ( 3)Cl 7 52. BD*( 1) S 1- F 6 1.07 0.52 0.021 41. LP ( 3)Cl 7 56. RY ( 4) S 1 1.58 0.97 0.035 41. LP ( 3)Cl 7 58. RY ( 6) S 1 0.46 0.83 0.017 42. LP ( 4)Cl 7 48. BD*( 1) S 1-Cl 2 12.96 0.33 0.059 42. LP ( 4)Cl 7 49. BD*( 1) S 1- F 3 71.00 0.32 0.135 42. LP ( 4)Cl 7 50. BD*( 1) S 1-Cl 4 12.96 0.33 0.059 42. LP ( 4)Cl 7 51. BD*( 1) S 1- F 5 14.33 0.52 0.077 42. LP ( 4)Cl 7 52. BD*( 1) S 1- F 6 14.33 0.52 0.077 42. LP ( 4)Cl 7 53. RY ( 1) S 1 21.60 1.14 0.140 42. LP ( 4)Cl 7 61. RY ( 9) S 1 0.08 4.19 0.017 42. LP ( 4)Cl 7 62. RY ( 1)Cl 2 0.08 1.04 0.008 42. LP ( 4)Cl 7 68. RY ( 7)Cl 2 0.06 1.17 0.007 42. LP ( 4)Cl 7 72. RY ( 1) F 3 0.43 2.75 0.031 42. LP ( 4)Cl 7 75. RY ( 4) F 3 0.07 3.21 0.013 42. LP ( 4)Cl 7 82. RY ( 1)Cl 4 0.08 1.04 0.008 42. LP ( 4)Cl 7 88. RY ( 7)Cl 4 0.06 1.17 0.007 42. LP ( 4)Cl 7 92. RY ( 1) F 5 0.07 2.75 0.012 42. LP ( 4)Cl 7 102. RY ( 1) F 6 0.07 2.75 0.012 within unit 2 42. LP ( 4)Cl 7 112. RY ( 1)Cl 7 2.79 1.06 0.048 42. LP ( 4)Cl 7 116. RY ( 5)Cl 7 1.67 0.91 0.035 42. LP ( 4)Cl 7 118. RY ( 7)Cl 7 1.88 1.17 0.042 42. LP ( 4)Cl 7 119. RY ( 8)Cl 7 0.56 1.18 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F3SCl2) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.68799 2. CR ( 2) S 1 1.99998 -8.86255 3. CR ( 3) S 1 1.99999 -6.24693 4. CR ( 4) S 1 1.99999 -6.24693 5. CR ( 5) S 1 1.99998 -6.24660 6. CR ( 1)Cl 2 2.00000 -101.46988 7. CR ( 2)Cl 2 1.99999 -9.62185 8. CR ( 3)Cl 2 2.00000 -7.25818 9. CR ( 4)Cl 2 1.99999 -7.26702 10. CR ( 5)Cl 2 2.00000 -7.26181 11. CR ( 1) F 3 2.00000 -24.76508 12. CR ( 1)Cl 4 2.00000 -101.46988 13. CR ( 2)Cl 4 1.99999 -9.62185 14. CR ( 3)Cl 4 1.99999 -7.26481 15. CR ( 4)Cl 4 2.00000 -7.26039 16. CR ( 5)Cl 4 2.00000 -7.26181 17. CR ( 1) F 5 2.00000 -24.76508 18. CR ( 1) F 6 2.00000 -24.76508 24. LP ( 1)Cl 2 1.98452 -0.77678 51(v),58(v),54(v) 25. LP ( 2)Cl 2 1.97551 -0.36309 49(v),50(v),52(v),57(v) 26. LP ( 3)Cl 2 1.97534 -0.35844 49(v),52(v),55(v),50(v) 27. LP ( 1) F 3 1.98359 -1.01189 59(v),54(v) 28. LP ( 2) F 3 1.96207 -0.46827 56(v),48(v),50(v),51(v) 52(v),58(v) 29. LP ( 3) F 3 1.96168 -0.47127 57(v),51(v),52(v),48(v) 50(v),55(v),54(v) 30. LP ( 1)Cl 4 1.98452 -0.77678 52(v),58(v),54(v) 31. LP ( 2)Cl 4 1.97551 -0.36309 49(v),48(v),51(v),57(v) 32. LP ( 3)Cl 4 1.97534 -0.35844 49(v),51(v),55(v),48(v) 33. LP ( 1) F 5 1.98359 -1.01189 48(v),54(v),58(v),59(v) 52(v),49(v) 34. LP ( 2) F 5 1.96207 -0.46827 49(v),52(v),55(v),50(v) 56(v),59(v),112(r) 35. LP ( 3) F 5 1.96168 -0.47127 49(v),57(v),50(v),52(v) 56(v),54(v),112(r) 36. LP ( 1) F 6 1.98359 -1.01189 50(v),54(v),58(v),59(v) 51(v),49(v) 37. LP ( 2) F 6 1.96207 -0.46827 49(v),51(v),55(v),48(v) 56(v),59(v),112(r) 38. LP ( 3) F 6 1.96168 -0.47127 49(v),57(v),48(v),51(v) 56(v),54(v),112(r) 43. BD ( 1) S 1-Cl 2 1.82147 -0.54253 50(g),52(g),51(g),49(g) 102(v),92(v),48(g),110(v) 100(v),112(r),88(v),97(v) 72(v),107(v),86(v),114(r) 117(r) 44. BD ( 1) S 1- F 3 1.96624 -0.85895 51(g),52(g),48(g),50(g) 53(g),49(g),118(r) 45. BD ( 1) S 1-Cl 4 1.82147 -0.54253 48(g),51(g),52(g),49(g) 92(v),102(v),50(g),100(v) 110(v),112(r),68(v),107(v) 72(v),97(v),66(v),114(r) 117(r) 46. BD ( 1) S 1- F 5 1.89286 -0.79754 52(g),50(g),48(g),49(g) 92(g),102(v),51(g),110(v) 115(r) 47. BD ( 1) S 1- F 6 1.89286 -0.79754 51(g),48(g),50(g),49(g) 102(g),92(v),52(g),100(v) 115(r) ------ non-Lewis ---------------------------------- 48. BD*( 1) S 1-Cl 2 0.31928 -0.02844 49. BD*( 1) S 1- F 3 0.38517 -0.04129 50. BD*( 1) S 1-Cl 4 0.31928 -0.02844 51. BD*( 1) S 1- F 5 0.30440 0.15687 52. BD*( 1) S 1- F 6 0.30440 0.15687 53. RY ( 1) S 1 0.10670 0.78169 54. RY ( 2) S 1 0.01997 0.43520 55. RY ( 3) S 1 0.01856 0.61045 56. RY ( 4) S 1 0.01856 0.61030 57. RY ( 5) S 1 0.01838 0.62794 58. RY ( 6) S 1 0.01536 0.46700 59. RY ( 7) S 1 0.01502 0.47198 60. RY ( 8) S 1 0.00095 0.87000 61. RY ( 9) S 1 0.00003 3.82948 62. RY ( 1)Cl 2 0.00335 0.68093 63. RY ( 2)Cl 2 0.00064 0.86420 64. RY ( 3)Cl 2 0.00062 0.54108 65. RY ( 4)Cl 2 0.00059 0.87984 66. RY ( 5)Cl 2 0.00037 0.54450 67. RY ( 6)Cl 2 0.00009 0.80895 68. RY ( 7)Cl 2 0.00007 0.80496 69. RY ( 8)Cl 2 0.00006 0.81870 70. RY ( 9)Cl 2 0.00003 0.83454 71. RY (10)Cl 2 0.00000 4.06880 72. RY ( 1) F 3 0.00387 2.38990 73. RY ( 2) F 3 0.00062 1.44802 74. RY ( 3) F 3 0.00058 1.62179 75. RY ( 4) F 3 0.00022 2.84814 76. RY ( 5) F 3 0.00011 1.79775 77. RY ( 6) F 3 0.00008 1.92954 78. RY ( 7) F 3 0.00005 1.75525 79. RY ( 8) F 3 0.00004 1.76142 80. RY ( 9) F 3 0.00001 2.49174 81. RY (10) F 3 0.00001 1.90938 82. RY ( 1)Cl 4 0.00335 0.68093 83. RY ( 2)Cl 4 0.00064 0.86420 84. RY ( 3)Cl 4 0.00062 0.54108 85. RY ( 4)Cl 4 0.00059 0.87984 86. RY ( 5)Cl 4 0.00037 0.54450 87. RY ( 6)Cl 4 0.00009 0.80895 88. RY ( 7)Cl 4 0.00007 0.80496 89. RY ( 8)Cl 4 0.00006 0.81870 90. RY ( 9)Cl 4 0.00003 0.83454 91. RY (10)Cl 4 0.00000 4.06880 92. RY ( 1) F 5 0.00387 2.38990 93. RY ( 2) F 5 0.00062 1.44802 94. RY ( 3) F 5 0.00058 1.62179 95. RY ( 4) F 5 0.00022 2.84814 96. RY ( 5) F 5 0.00011 1.79775 97. RY ( 6) F 5 0.00008 1.92954 98. RY ( 7) F 5 0.00005 1.75525 99. RY ( 8) F 5 0.00004 1.76142 100. RY ( 9) F 5 0.00001 2.49174 101. RY (10) F 5 0.00001 1.90938 102. RY ( 1) F 6 0.00387 2.38990 103. RY ( 2) F 6 0.00062 1.44802 104. RY ( 3) F 6 0.00058 1.62179 105. RY ( 4) F 6 0.00022 2.84814 106. RY ( 5) F 6 0.00011 1.79775 107. RY ( 6) F 6 0.00008 1.92954 108. RY ( 7) F 6 0.00005 1.75525 109. RY ( 8) F 6 0.00004 1.76142 110. RY ( 9) F 6 0.00001 2.49174 111. RY (10) F 6 0.00001 1.90938 ------------------------------- Total Lewis 74.98752 ( 97.5613%) Valence non-Lewis 1.63253 ( 2.1240%) Rydberg non-Lewis 0.24192 ( 0.3147%) ------------------------------- Total unit 1 76.86197 (100.0000%) Charge unit 1 0.13803 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 19. CR ( 1)Cl 7 2.00000 -101.46988 20. CR ( 2)Cl 7 1.99999 -9.62185 21. CR ( 3)Cl 7 1.99999 -7.26481 22. CR ( 4)Cl 7 2.00000 -7.26039 23. CR ( 5)Cl 7 2.00000 -7.26181 39. LP ( 1)Cl 7 1.98452 -0.77678 49(r),59(r),53(r),51(r) 52(r),54(r),48(r),50(r) 60(r),75(r),72(r) 40. LP ( 2)Cl 7 1.97551 -0.36309 51(r),52(r),57(r),48(r) 50(r),55(r),59(r),54(r) 49(r) 41. LP ( 3)Cl 7 1.97534 -0.35844 56(r),51(r),52(r),48(r) 50(r),58(r) 42. LP ( 4)Cl 7 1.19749 -0.36208 49(r),53(r),51(r),52(r) 48(r),50(r),112(g),118(g) 116(g),119(g),72(r),61(r) 62(r),82(r),92(r),102(r) 75(r),68(r),88(r) ------ non-Lewis ---------------------------------- 112. RY ( 1)Cl 7 0.00276 0.69543 113. RY ( 2)Cl 7 0.00062 0.84797 114. RY ( 3)Cl 7 0.00062 0.54108 115. RY ( 4)Cl 7 0.00059 0.87984 116. RY ( 5)Cl 7 0.00037 0.54771 117. RY ( 6)Cl 7 0.00009 0.80895 118. RY ( 7)Cl 7 0.00007 0.80693 119. RY ( 8)Cl 7 0.00006 0.81821 120. RY ( 9)Cl 7 0.00003 0.83445 121. RY (10)Cl 7 0.00000 4.06873 ------------------------------- Total Lewis 17.13283 ( 99.9696%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00521 ( 0.0304%) ------------------------------- Total unit 2 17.13803 (100.0000%) Charge unit 2 -0.13803 $CHOOSE LONE 2 3 3 3 4 3 5 3 6 3 7 4 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 1 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1567250 words of 99943867 available 0 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 1; restart with full density matrix 15 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 1 candidate reference structure(s) added by SR HBRES Initial loops searched 17 bonding pattern(s); 13 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 14.53 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 14.53 kcal/mol for reference 7 Delocalization list threshold set to 1.00 kcal/mol for reference 8 Delocalization list threshold set to 14.53 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 Delocalization list threshold set to 1.00 kcal/mol for reference 12 Delocalization list threshold set to 1.00 kcal/mol for reference 13 Reference 1: rho*=1.96556, f(w)=0.85350 converged after 34 iterations Reference 2: rho*=2.23628, f(w)=0.86665 converged after 195 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 3: rho*=2.24934, f(w)=0.09610 converged after 5 iterations Reference 4: rho*=1.96556, f(w)=0.85350 converged after 34 iterations Reference 5: rho*=2.23628, f(w)=0.86665 converged after 197 iterations Warning: reference structure has lower weight than 6 of the secondaries Reference 6: rho*=1.96556, f(w)=0.85350 converged after 34 iterations Reference 7: rho*=2.24934, f(w)=0.09610 converged after 5 iterations Reference 8: rho*=1.96556, f(w)=0.85350 converged after 34 iterations Reference 9: rho*=2.24934, f(w)=0.09610 converged after 5 iterations Reference 10: rho*=2.23628, f(w)=0.86665 converged after 198 iterations Warning: reference structure has lower weight than 6 of the secondaries Reference 11: rho*=1.96556, f(w)=0.85350 converged after 34 iterations Reference 12: rho*=1.96556, f(w)=0.85350 converged after 34 iterations Reference 13: rho*=1.87965, f(w)=0.89056 converged after 27 iterations Multi-ref(13): D(W)=0.01672, F(W)=0.00002 converged after 188 iterations 1 reference structure has low weight (<35.0% of 2.6%); discarded Multi-ref(12): D(W)=0.01672, F(W)=0.00000 converged after 121 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.16666 1.96556 0.11365 0.85350 0.94497 0.94497 2 0.00000 2.23628 0.13545 0.86665 0.95080 0.95080 3 0.00000 2.24934 0.12997 0.09610 0.15754 0.15754 4 0.16666 1.96556 0.11365 0.85350 0.94497 0.94497 5 0.00000 2.23628 0.13545 0.86665 0.95080 0.95080 6 0.16666 1.96556 0.11365 0.85350 0.94497 0.94497 7 0.00000 2.24934 0.12997 0.09610 0.15754 0.15754 8 0.16666 1.96556 0.11365 0.85350 0.94497 0.94497 9 0.00000 2.24934 0.12997 0.09610 0.15754 0.15754 10 0.00000 2.23628 0.13545 0.86665 0.95080 0.95080 11 0.16666 1.96556 0.11365 0.85350 0.94497 0.94497 12 0.16666 1.96556 0.11365 0.85350 0.94497 0.94497 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. F 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 7.21 2 7.21 S 1- F 5, ( S 1- F 6), ( F 5), F 6 3 7.21 S 1- F 3, ( S 1- F 6), ( F 3), F 6 4* 6.31 ( S 1-Cl 2), S 1- F 5, Cl 2, ( F 5) 5* 6.31 ( S 1-Cl 4), S 1- F 5, Cl 4, ( F 5) 6* 6.31 ( S 1-Cl 2), S 1- F 3, S 1- F 5, ( S 1- F 6), Cl 2, ( F 3), ( F 5), F 6 7* 6.31 S 1- F 3, ( S 1-Cl 4), ( F 3), Cl 4 8* 6.31 S 1- F 3, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), ( F 3), ( F 5), F 6, Cl 7 9* 6.31 S 1- F 3, ( S 1-Cl 7), ( F 3), Cl 7 10* 4.10 ( S 1-Cl 2), S 1- F 3, S 1- F 5, ( S 1-Cl 7), Cl 2, ( F 3), ( F 5), Cl 7 11* 4.10 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), S 1- F 5, Cl 2, ( F 3), Cl 4, ( F 5) 12* 4.10 S 1- F 3, ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), ( F 3), Cl 4, ( F 5), Cl 7 13* 3.83 S 1- F 5, ( S 1-Cl 7), ( F 5), Cl 7 14* 3.83 ( S 1-Cl 2), S 1- F 3, Cl 2, ( F 3) 15* 3.83 S 1- F 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( F 3), Cl 4, ( F 5), F 6 16 0.45 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), S 1, Cl 2, ( F 5), F 6 17 0.45 ( S 1-Cl 2), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 5), F 6 18 0.45 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 4 19 0.45 ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 4 20 0.45 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), F 6, Cl 7 21 0.45 S 1- F 3, ( S 1-Cl 4), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), F 6, Cl 7 22 0.43 ( S 1-Cl 2), S 1- F 5, S 1- F 5, ( S 1- F 6), Cl 2, ( F 5), ( F 5), F 6 23 0.43 ( S 1-Cl 4), S 1- F 6, Cl 4, ( F 6) 24 0.43 S 1- F 3, S 1- F 3, ( S 1- F 6), ( S 1-Cl 7), ( F 3), ( F 3), F 6, Cl 7 25 0.42 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), S 1, Cl 2, Cl 4, ( F 5) 26 0.42 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 3), ( F 5), F 6, Cl 7 27 0.42 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), ( S 1-Cl 7), S 1, ( F 3), Cl 4, Cl 7 28 0.19 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, S 1- F 5, Cl 2, Cl 4, ( F 5), ( F 5) 29 0.19 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, S 1- F 6, Cl 2, Cl 4, ( F 5), ( F 6) 30 0.19 ( S 1-Cl 2), S 1- F 6, Cl 2, ( F 6) 31 0.19 ( S 1-Cl 2), S 1- F 3, S 1- F 3, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), Cl 2, ( F 3), ( F 3), ( F 5), F 6, Cl 7 32 0.19 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1- F 6), Cl 2, ( F 3), ( F 3), F 6 33 0.19 ( S 1-Cl 2), S 1- F 3, S 1- F 5, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), Cl 2, ( F 3), ( F 5), ( F 5), F 6, Cl 7 34 0.19 ( S 1-Cl 4), S 1- F 5, S 1- F 5, ( S 1- F 6), Cl 4, ( F 5), ( F 5), F 6 35 0.19 S 1- F 3, S 1- F 3, ( S 1-Cl 4), ( S 1-Cl 7), ( F 3), ( F 3), Cl 4, Cl 7 36 0.19 S 1- F 3, S 1- F 3, ( S 1-Cl 4), ( S 1- F 6), ( F 3), ( F 3), Cl 4, F 6 37 0.19 S 1- F 3, ( S 1-Cl 4), S 1- F 6, ( S 1-Cl 7), ( F 3), Cl 4, ( F 6), Cl 7 38 0.19 S 1- F 6, ( S 1-Cl 7), ( F 6), Cl 7 39 0.19 S 1- F 5, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), ( F 5), ( F 5), F 6, Cl 7 40 0.17 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 2 41 0.17 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 3), F 6 42 0.17 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), S 1, Cl 4, ( F 5), F 6 43 0.17 ( S 1-Cl 2), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 5), F 6, Cl 7 44 0.17 ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 7 45 0.17 S 1- F 3, ( S 1-Cl 4), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), Cl 4, F 6 46 0.16 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 2 47 0.16 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), ( S 1- F 6), S 1, Cl 2, ( F 3), F 6 48 0.16 ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 4, ( F 5), F 6 49 0.16 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 7 50 0.16 ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 5), F 6, Cl 7 51 0.16 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), ( S 1- F 6), S 1, ( F 3), Cl 4, F 6 52 0.16 ( S 1-Cl 2), S 1- F 5, S 1- F 6, ( S 1-Cl 7), Cl 2, ( F 5), ( F 6), Cl 7 53 0.16 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1-Cl 4), Cl 2, ( F 3), ( F 3), Cl 4 54 0.16 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), Cl 2, ( F 3), ( F 3), Cl 4, ( F 5), F 6 55 0.16 ( S 1-Cl 2), S 1- F 3, S 1- F 6, ( S 1-Cl 7), Cl 2, ( F 3), ( F 6), Cl 7 56 0.16 ( S 1-Cl 4), S 1- F 5, S 1- F 5, ( S 1-Cl 7), Cl 4, ( F 5), ( F 5), Cl 7 57 0.16 S 1- F 3, ( S 1-Cl 4), S 1- F 5, S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), ( F 3), Cl 4, ( F 5), ( F 5), F 6, Cl 7 58 0.14 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), S 1, Cl 2, ( F 5), Cl 7 59 0.14 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 2, ( F 3), Cl 4 60 0.14 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 3), Cl 4, ( F 5), F 6 61 0.14 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 2, ( F 3), Cl 7 62 0.14 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1-Cl 7), S 1, Cl 4, ( F 5), Cl 7 63 0.14 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), Cl 4, ( F 5), F 6, Cl 7 64 0.14 ( S 1-Cl 2), ( S 1- F 6), S 1, Cl 2 65 0.14 ( S 1-Cl 2), ( S 1- F 6), S 1, Cl 2, ( F 3), F 6 66 0.14 ( S 1-Cl 4), ( S 1- F 6), S 1, Cl 4, ( F 5), F 6 67 0.14 ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 5), F 6, Cl 7 68 0.14 ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 7 69 0.14 ( S 1-Cl 4), ( S 1- F 6), S 1, ( F 3), Cl 4, F 6 70 0.13 ( S 1-Cl 2), S 1- F 5, S 1- F 5, ( S 1-Cl 7), Cl 2, ( F 5), ( F 5), Cl 7 71 0.13 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), S 1- F 5, S 1- F 5, ( S 1- F 6), Cl 2, ( F 3), Cl 4, ( F 5), ( F 5), F 6 72 0.13 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), S 1- F 6, Cl 2, ( F 3), Cl 4, ( F 6) 73 0.13 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1-Cl 7), Cl 2, ( F 3), ( F 3), Cl 7 74 0.13 ( S 1-Cl 4), S 1- F 5, S 1- F 6, ( S 1-Cl 7), Cl 4, ( F 5), ( F 6), Cl 7 75 0.13 S 1- F 3, S 1- F 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), ( F 3), ( F 3), Cl 4, ( F 5), F 6, Cl 7 76 0.13 ( S 1-Cl 2), S 1-Cl 4, S 1- F 5, ( S 1- F 6), Cl 2, (Cl 4), ( F 5), F 6 77 0.13 ( S 1-Cl 2), S 1- F 5, ( S 1- F 6), S 1-Cl 7, Cl 2, ( F 5), F 6, (Cl 7) 78 0.13 S 1-Cl 2, ( S 1-Cl 4), (Cl 2), Cl 4 79 0.13 ( S 1-Cl 4), S 1-Cl 7, Cl 4, (Cl 7) 80 0.13 S 1-Cl 2, S 1- F 3, ( S 1- F 6), ( S 1-Cl 7), (Cl 2), ( F 3), F 6, Cl 7 81 0.13 S 1- F 3, S 1-Cl 4, ( S 1- F 6), ( S 1-Cl 7), ( F 3), (Cl 4), F 6, Cl 7 82 0.11 ( S 1-Cl 2), S 1- F 5, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 5), Cl 7 83 0.11 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 2, ( F 3), Cl 4 84 0.11 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1- F 6), S 1, Cl 2, ( F 3), Cl 4, ( F 5), F 6 85 0.11 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), ( S 1-Cl 7), S 1, Cl 2, ( F 3), Cl 7 86 0.11 ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 4, ( F 5), Cl 7 87 0.11 S 1- F 3, ( S 1-Cl 4), ( S 1- F 6), ( S 1-Cl 7), S 1, ( F 3), Cl 4, ( F 5), F 6, Cl 7 88-129 2.42 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0891 0.6610 0.6129 0.6610 0.6129 0.6129 0.6610 c --- 0.4897 0.2769 0.4897 0.2769 0.2769 0.4897 i --- 0.1713 0.3360 0.1713 0.3360 0.3360 0.1713 2. Cl t 0.6610 3.3163 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4897 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1713 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. F t 0.6129 0.0000 3.3801 0.0000 0.0000 0.0000 0.0000 c 0.2769 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.3360 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. Cl t 0.6610 0.0000 0.0000 3.3163 0.0000 0.0000 0.0000 c 0.4897 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.1713 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. F t 0.6129 0.0000 0.0000 0.0000 3.3801 0.0000 0.0000 c 0.2769 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.3360 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.6129 0.0000 0.0000 0.0000 0.0000 3.3801 0.0000 c 0.2769 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3360 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. Cl t 0.6610 0.0000 0.0000 0.0000 0.0000 0.0000 3.3163 c 0.4897 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.8217 2.2999 1.5218 2. Cl 0.6610 0.4897 0.1713 3. F 0.6129 0.2769 0.3360 4. Cl 0.6610 0.4897 0.1713 5. F 0.6129 0.2769 0.3360 6. F 0.6129 0.2769 0.3360 7. Cl 0.6610 0.4897 0.1713 $NRTSTR STR ! Wgt = 6.31% LONE 2 4 3 4 4 3 5 3 6 3 7 3 END BOND S 1 4 S 1 5 S 1 6 S 1 7 END END STR ! Wgt = 6.31% 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 = 6.31% 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 = 6.31% 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 = 6.31% LONE 2 3 3 3 4 3 5 3 6 4 7 4 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END STR ! Wgt = 6.31% LONE 2 3 3 3 4 3 5 4 6 3 7 4 END BOND S 1 2 S 1 3 S 1 4 S 1 6 END END STR ! Wgt = 4.10% 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 = 4.10% 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 = 4.10% 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 = 3.83% 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 = 3.83% 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 = 3.83% 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 $END Maximum scratch memory used by NBO was 2048674 words (15.63 MB) Maximum scratch memory used by G09NBO was 82575 words (0.63 MB) Read Unf file /scratch/webmo-13362/402326/Gau-30069.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SCl3F3 (facial) NAtoms= 7 NBasis= 121 NBsUse= 121 ICharg= 0 Multip= 1 NE= 94 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -2078.13133190 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl3F3S1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\SCl3F3 (facial)\\0,1\S\Cl,1,2.153522016\F,1,1.61898456,2,89.1945678 6\Cl,1,2.153522016,2,92.76109453,3,-89.15470138,0\F,1,1.61898456,3,88. 77856359,2,-178.0155415,0\F,1,1.61898456,2,89.19456786,3,88.78964851,0 \Cl,1,2.153522016,2,92.76109453,3,177.9443499,0\\Version=EM64L-G09RevD .01\State=1-A1\HF=-2078.1313319\RMSD=3.781e-09\Dipole=-0.0923197,0.090 3897,0.0848283\Quadrupole=0.0029344,0.0010864,-0.0040208,-0.0437344,-0 .0410435,0.0401855\PG=C03V [C3(S1),3SGV(Cl1F1)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 4 minutes 44.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:06:46 2019.