Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/323256/Gau-12372.inp" -scrdir="/scratch/webmo-13362/323256/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12373. 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. 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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-Dec-2018 ****************************************** ------------------------------------------------------------------ #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; ---------------------- AlCl5 EAS electrophile ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 5 B5 1 A4 2 D3 0 Variables: B1 2.1164 B2 2.09837 B3 2.09837 B4 2.61115 B5 2.05718 A1 118.94231 A2 118.94231 A3 83.57017 A4 113.58783 D1 159.60515 D2 -100.19742 D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.116398 3 17 0 1.836296 0.000000 -1.015460 4 17 0 -1.721185 -0.639927 -1.015460 5 17 0 -0.459371 2.553738 0.292413 6 17 0 -0.641571 3.566622 -1.488843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.116398 0.000000 3 Cl 2.098366 3.630498 0.000000 4 Cl 2.098366 3.630498 3.614578 0.000000 5 Cl 2.611151 3.171675 3.674534 3.674534 0.000000 6 Cl 3.917787 5.111767 4.368605 4.368605 2.057183 6 6 Cl 0.000000 Stoichiometry AlCl5 Framework group CS[SG(AlCl3),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 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 13 0 0.980681 0.091953 0.000000 2 17 0 1.199197 2.197040 0.000000 3 17 0 1.199197 -0.951646 -1.807289 4 17 0 1.199197 -0.951646 1.807289 5 17 0 -1.569986 0.650706 0.000000 6 17 0 -2.777539 -1.014772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0325223 0.6451346 0.6193701 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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 673.6506078785 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 114 RedAO= T EigKep= 1.34D-02 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32430518. 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) = -2543.58882821 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.66131-101.63709-101.55338-101.54475-101.54475 Alpha occ. eigenvalues -- -56.15070 -9.57663 -9.55214 -9.47178 -9.46335 Alpha occ. eigenvalues -- -9.46335 -7.34314 -7.33039 -7.32825 -7.32026 Alpha occ. eigenvalues -- -7.30414 -7.30394 -7.23189 -7.22819 -7.22698 Alpha occ. eigenvalues -- -7.22370 -7.22368 -7.21931 -7.21928 -7.21876 Alpha occ. eigenvalues -- -7.21876 -4.22987 -2.78580 -2.78202 -2.78180 Alpha occ. eigenvalues -- -0.97751 -0.84150 -0.82545 -0.82180 -0.81930 Alpha occ. eigenvalues -- -0.52607 -0.48094 -0.45062 -0.44450 -0.39991 Alpha occ. eigenvalues -- -0.39667 -0.37194 -0.35740 -0.34967 -0.34822 Alpha occ. eigenvalues -- -0.34593 -0.34255 -0.33604 -0.32388 Alpha virt. eigenvalues -- -0.18642 -0.03687 -0.01401 0.05722 0.05892 Alpha virt. eigenvalues -- 0.09736 0.14301 0.17645 0.17839 0.31763 Alpha virt. eigenvalues -- 0.32397 0.33108 0.33700 0.34239 0.34747 Alpha virt. eigenvalues -- 0.36707 0.38831 0.41218 0.43501 0.44667 Alpha virt. eigenvalues -- 0.44847 0.46577 0.48000 0.49380 0.50959 Alpha virt. eigenvalues -- 0.51867 0.53926 0.54623 0.57919 0.62951 Alpha virt. eigenvalues -- 0.63190 0.64626 0.65931 0.68751 0.70587 Alpha virt. eigenvalues -- 0.71862 0.73959 0.78826 0.80284 0.80729 Alpha virt. eigenvalues -- 0.84316 0.85335 0.85624 0.86098 0.86112 Alpha virt. eigenvalues -- 0.86279 0.87651 0.89287 0.89366 0.90769 Alpha virt. eigenvalues -- 0.94544 0.95536 0.96283 1.02100 1.02708 Alpha virt. eigenvalues -- 1.18614 1.22896 1.27842 1.28711 2.06926 Alpha virt. eigenvalues -- 4.11495 4.18223 4.25473 4.26052 4.29172 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.66131-101.63709-101.55338-101.54475-101.54475 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00001 0.00001 -0.00002 -0.00002 0.00000 3 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00008 0.00004 0.00014 0.00021 0.00000 7 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00008 -0.00006 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 10 4S -0.00021 -0.00019 -0.00025 -0.00039 0.00000 11 4PX 0.00010 0.00010 0.00000 0.00003 0.00000 12 4PY -0.00004 0.00007 -0.00019 0.00013 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00024 14 5XX 0.00008 -0.00001 -0.00005 -0.00007 0.00000 15 5YY 0.00003 0.00000 0.00003 -0.00007 0.00000 16 5ZZ 0.00002 0.00000 -0.00007 0.00000 0.00000 17 5XY -0.00002 0.00000 0.00001 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00007 20 2 Cl 1S 0.00000 0.00000 0.99600 -0.00003 0.00000 21 2S 0.00000 0.00000 0.01516 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00001 0.00000 -0.02105 -0.00001 0.00000 26 3PX 0.00001 0.00001 0.00001 0.00000 0.00000 27 3PY 0.00001 0.00000 0.00006 -0.00001 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95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00009 0.00000 -0.00001 102 3PX 0.00000 0.00000 -0.00004 -0.00017 -0.00029 103 3PY 0.00000 0.00000 -0.00004 -0.00029 -0.00061 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 -0.00004 0.00127 0.00012 0.00032 106 4PX 0.00000 -0.00002 0.00055 -0.00017 -0.00029 107 4PY 0.00000 -0.00004 0.00147 -0.00031 -0.00080 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 5YY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 -0.00001 -0.00001 -0.00003 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 2.13752 82 3S 0.00000 1.29813 83 3PX 0.00000 0.00000 0.91845 84 3PY 0.00000 0.00000 0.00000 0.79485 85 3PZ -0.12772 0.00000 0.00000 0.00000 1.16596 86 4S 0.00000 0.44847 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.25274 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.21484 0.00000 89 4PZ -0.01713 0.00000 0.00000 0.00000 0.36078 90 5XX 0.00000 -0.00430 0.00000 0.00000 0.00000 91 5YY 0.00000 -0.00850 0.00000 0.00000 0.00000 92 5ZZ 0.00000 -0.01891 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00010 -0.00002 -0.00003 0.00000 98 2PX 0.00000 -0.00001 -0.00017 -0.00029 0.00000 99 2PY 0.00000 0.00000 -0.00029 -0.00062 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 101 3S 0.00000 -0.00524 -0.00028 -0.00011 0.00000 102 3PX 0.00000 0.00056 0.00886 0.01850 0.00000 103 3PY 0.00000 -0.00029 0.01837 0.03648 0.00000 104 3PZ 0.00002 0.00000 0.00000 0.00000 -0.00296 105 4S 0.00000 -0.01319 -0.00297 -0.00916 0.00000 106 4PX 0.00000 -0.00471 0.00198 0.00850 0.00000 107 4PY 0.00000 -0.01273 0.00945 0.01964 0.00000 108 4PZ 0.00033 0.00000 0.00000 0.00000 -0.01126 109 5XX 0.00000 0.00011 -0.00048 0.00179 0.00000 110 5YY 0.00000 0.00097 0.00340 0.00075 0.00000 111 5ZZ 0.00000 -0.00008 -0.00020 -0.00035 0.00000 112 5XY 0.00000 0.00087 0.00087 0.00343 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00044 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00082 86 87 88 89 90 86 4S 0.24485 87 4PX 0.00000 0.18927 88 4PY 0.00000 0.00000 0.16283 89 4PZ 0.00000 0.00000 0.00000 0.28846 90 5XX -0.00133 0.00000 0.00000 0.00000 0.00301 91 5YY -0.00337 0.00000 0.00000 0.00000 -0.00025 92 5ZZ -0.00490 0.00000 0.00000 0.00000 0.00007 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S -0.00003 -0.00003 -0.00004 0.00000 0.00000 97 2S 0.00108 0.00091 0.00137 0.00000 0.00000 98 2PX 0.00003 -0.00013 -0.00037 0.00000 0.00000 99 2PY 0.00017 -0.00036 -0.00091 0.00000 -0.00001 100 2PZ 0.00000 0.00000 0.00000 0.00029 0.00000 101 3S -0.01153 -0.00688 -0.01075 0.00000 0.00018 102 3PX -0.00165 0.00143 0.00958 0.00000 -0.00091 103 3PY -0.00491 0.01016 0.02125 0.00000 0.00197 104 3PZ 0.00000 0.00000 0.00000 -0.00991 0.00000 105 4S -0.01427 -0.00627 -0.01789 0.00000 0.00033 106 4PX -0.00572 -0.00412 -0.00082 0.00000 -0.00221 107 4PY -0.01268 0.00218 0.00742 0.00000 0.00394 108 4PZ 0.00000 0.00000 0.00000 -0.02061 0.00000 109 5XX 0.00034 -0.00123 0.00323 0.00000 -0.00001 110 5YY 0.00058 0.00393 0.00022 0.00000 0.00005 111 5ZZ -0.00011 -0.00044 -0.00090 0.00000 0.00000 112 5XY 0.00030 0.00006 0.00106 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00059 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00111 0.00000 91 92 93 94 95 91 5YY 0.00553 92 5ZZ -0.00027 0.00207 93 5XY 0.00000 0.00000 0.00548 94 5XZ 0.00000 0.00000 0.00000 0.00093 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00179 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 98 2PX -0.00002 0.00000 -0.00001 0.00000 0.00000 99 2PY 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00086 -0.00009 0.00101 0.00000 0.00000 102 3PX 0.00395 -0.00017 0.00074 0.00000 0.00000 103 3PY 0.00049 -0.00039 0.00341 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00051 0.00090 105 4S 0.00039 -0.00007 0.00026 0.00000 0.00000 106 4PX 0.00508 -0.00038 0.00008 0.00000 0.00000 107 4PY -0.00038 -0.00107 0.00105 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00073 0.00124 109 5XX 0.00009 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00008 -0.00001 0.00029 0.00000 0.00000 111 5ZZ -0.00002 0.00000 -0.00002 0.00000 0.00000 112 5XY 0.00027 -0.00002 0.00026 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 114 5YZ 0.00000 0.00000 0.00000 0.00001 0.00003 96 97 98 99 100 96 6 Cl 1S 2.16127 97 2S -0.16565 2.39654 98 2PX 0.00000 0.00000 2.10476 99 2PY 0.00000 0.00000 0.00000 2.07943 100 2PZ 0.00000 0.00000 0.00000 0.00000 2.13654 101 3S 0.00062 -0.15997 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 -0.09953 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 -0.07816 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12649 105 4S 0.00235 -0.07358 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 -0.01359 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 -0.01022 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01729 109 5XX 0.00006 -0.00428 0.00000 0.00000 0.00000 110 5YY 0.00006 -0.00486 0.00000 0.00000 0.00000 111 5ZZ 0.00006 -0.00346 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 1.30154 102 3PX 0.00000 0.93823 103 3PY 0.00000 0.00000 0.76796 104 3PZ 0.00000 0.00000 0.00000 1.15101 105 4S 0.43756 0.00000 0.00000 0.00000 0.23194 106 4PX 0.00000 0.27827 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.20158 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.36643 0.00000 109 5XX -0.01012 0.00000 0.00000 0.00000 -0.00370 110 5YY -0.00495 0.00000 0.00000 0.00000 -0.00328 111 5ZZ -0.01781 0.00000 0.00000 0.00000 -0.00375 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4PX 0.21957 107 4PY 0.00000 0.14666 108 4PZ 0.00000 0.00000 0.30154 109 5XX 0.00000 0.00000 0.00000 0.00240 110 5YY 0.00000 0.00000 0.00000 0.00003 0.00479 111 5ZZ 0.00000 0.00000 0.00000 0.00015 -0.00022 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 111 5ZZ 0.00172 112 5XY 0.00000 0.00473 113 5XZ 0.00000 0.00000 0.00077 114 5YZ 0.00000 0.00000 0.00000 0.00146 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99012 3 2PX 1.98672 4 2PY 1.98842 5 2PZ 1.98856 6 3S 0.88398 7 3PX 0.26250 8 3PY 0.48201 9 3PZ 0.48994 10 4S -0.04578 11 4PX 0.06446 12 4PY 0.03886 13 4PZ 0.03890 14 5XX -0.02844 15 5YY 0.05574 16 5ZZ 0.05663 17 5XY 0.04039 18 5XZ 0.04200 19 5YZ 0.10187 20 2 Cl 1S 1.99865 21 2S 1.98837 22 2PX 1.99140 23 2PY 1.99014 24 2PZ 1.99189 25 3S 1.45854 26 3PX 1.22778 27 3PY 1.12758 28 3PZ 1.28044 29 4S 0.54088 30 4PX 0.63553 31 4PY 0.39206 32 4PZ 0.63221 33 5XX -0.01846 34 5YY 0.00167 35 5ZZ -0.02235 36 5XY 0.00213 37 5XZ 0.00008 38 5YZ 0.00189 39 3 Cl 1S 1.99864 40 2S 1.98838 41 2PX 1.99163 42 2PY 1.99135 43 2PZ 1.99049 44 3S 1.45671 45 3PX 1.24953 46 3PY 1.23543 47 3PZ 1.15852 48 4S 0.53596 49 4PX 0.63805 50 4PY 0.56677 51 4PZ 0.44604 52 5XX -0.01968 53 5YY -0.01667 54 5ZZ -0.00467 55 5XY 0.00058 56 5XZ 0.00164 57 5YZ 0.00436 58 4 Cl 1S 1.99864 59 2S 1.98838 60 2PX 1.99163 61 2PY 1.99135 62 2PZ 1.99049 63 3S 1.45671 64 3PX 1.24953 65 3PY 1.23543 66 3PZ 1.15852 67 4S 0.53596 68 4PX 0.63805 69 4PY 0.56677 70 4PZ 0.44604 71 5XX -0.01968 72 5YY -0.01667 73 5ZZ -0.00467 74 5XY 0.00058 75 5XZ 0.00164 76 5YZ 0.00436 77 5 Cl 1S 1.99866 78 2S 1.98875 79 2PX 1.99017 80 2PY 1.98911 81 2PZ 1.99299 82 3S 1.50683 83 3PX 1.13987 84 3PY 1.01026 85 3PZ 1.38800 86 4S 0.52833 87 4PX 0.44387 88 4PY 0.39479 89 4PZ 0.60485 90 5XX -0.00213 91 5YY -0.00110 92 5ZZ -0.02717 93 5XY 0.01337 94 5XZ 0.00240 95 5YZ 0.00400 96 6 Cl 1S 1.99866 97 2S 1.98839 98 2PX 1.99073 99 2PY 1.98902 100 2PZ 1.99308 101 3S 1.51300 102 3PX 1.15703 103 3PY 0.97655 104 3PZ 1.37924 105 4S 0.52689 106 4PX 0.48115 107 4PY 0.35591 108 4PZ 0.62058 109 5XX -0.01174 110 5YY 0.00165 111 5ZZ -0.02534 112 5XY 0.01175 113 5XZ 0.00182 114 5YZ 0.00343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.240247 0.355364 0.395140 0.395140 0.053937 -0.004102 2 Cl 0.355364 16.909002 -0.018906 -0.018906 -0.007304 0.001173 3 Cl 0.395140 -0.018906 16.869618 -0.020170 -0.012986 0.000395 4 Cl 0.395140 -0.018906 -0.020170 16.869618 -0.012986 0.000395 5 Cl 0.053937 -0.007304 -0.012986 -0.012986 16.916668 0.028540 6 Cl -0.004102 0.001173 0.000395 0.000395 0.028540 16.925401 Mulliken charges: 1 1 Al 0.564274 2 Cl -0.220423 3 Cl -0.213091 4 Cl -0.213091 5 Cl 0.034132 6 Cl 0.048199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.564274 2 Cl -0.220423 3 Cl -0.213091 4 Cl -0.213091 5 Cl 0.034132 6 Cl 0.048199 Electronic spatial extent (au): = 1982.3203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5324 Y= -0.0146 Z= 0.0000 Tot= 2.5324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.2697 YY= -77.7245 ZZ= -80.1145 XY= 1.6291 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7665 YY= -1.6883 ZZ= -4.0782 XY= 1.6291 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.5087 YYY= -6.7247 ZZZ= 0.0000 XYY= -14.9931 XXY= -6.9540 XXZ= 0.0000 XZZ= -8.7899 YZZ= 2.1331 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.7371 YYYY= -697.1310 ZZZZ= -591.1378 XXXY= -52.1902 XXXZ= 0.0000 YYYX= -74.8238 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -309.3778 XXZZ= -313.6495 YYZZ= -216.0053 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8682 N-N= 6.736506078785D+02 E-N=-7.392815036413D+03 KE= 2.535723155372D+03 Symmetry A' KE= 1.918283837922D+03 Symmetry A" KE= 6.174393174499D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.661311 136.907227 2 O -101.637087 136.907343 3 O -101.553385 136.906831 4 O -101.544752 136.906750 5 O -101.544751 136.906865 6 O -56.150700 79.150061 7 O -9.576633 21.547756 8 O -9.552137 21.549492 9 O -9.471779 21.544386 10 O -9.463353 21.544148 11 O -9.463350 21.544017 12 O -7.343142 20.533355 13 O -7.330394 20.550651 14 O -7.328252 20.555922 15 O -7.320260 20.537611 16 O -7.304142 20.556797 17 O -7.303942 20.558303 18 O -7.231894 20.538744 19 O -7.228188 20.548394 20 O -7.226983 20.549722 21 O -7.223696 20.536797 22 O -7.223679 20.539302 23 O -7.219308 20.547312 24 O -7.219284 20.551542 25 O -7.218761 20.548569 26 O -7.218757 20.549365 27 O -4.229870 10.771718 28 O -2.785804 9.817749 29 O -2.782016 9.806016 30 O -2.781805 9.806196 31 O -0.977512 2.935250 32 O -0.841501 3.000489 33 O -0.825454 3.251261 34 O -0.821796 3.326363 35 O -0.819298 3.143070 36 O -0.526072 2.457811 37 O -0.480935 2.182773 38 O -0.450620 2.204943 39 O -0.444502 2.227036 40 O -0.399914 2.273257 41 O -0.396672 2.262248 42 O -0.371942 2.357520 43 O -0.357396 2.541670 44 O -0.349666 2.350366 45 O -0.348223 2.269853 46 O -0.345926 2.255419 47 O -0.342551 2.264163 48 O -0.336036 2.331412 49 O -0.323875 2.407735 50 V -0.186422 3.148963 51 V -0.036867 2.254627 52 V -0.014012 1.507621 53 V 0.057222 1.216302 54 V 0.058924 1.271524 55 V 0.097361 1.126912 56 V 0.143012 1.120976 57 V 0.176454 1.653701 58 V 0.178393 1.628365 59 V 0.317629 2.291039 60 V 0.323967 2.209502 61 V 0.331077 2.026904 62 V 0.337005 1.782875 63 V 0.342394 2.009946 64 V 0.347469 2.152731 65 V 0.367074 2.373773 66 V 0.388311 2.275855 67 V 0.412177 1.874203 68 V 0.435008 2.142683 69 V 0.446666 2.340329 70 V 0.448472 2.204803 71 V 0.465769 2.226262 72 V 0.480000 2.494791 73 V 0.493804 2.798686 74 V 0.509588 2.778267 75 V 0.518672 2.804764 76 V 0.539256 2.702989 77 V 0.546226 2.369286 78 V 0.579187 2.638495 79 V 0.629512 2.827145 80 V 0.631899 2.959293 81 V 0.646261 2.917903 82 V 0.659314 2.740420 83 V 0.687506 2.498826 84 V 0.705871 3.060618 85 V 0.718618 2.502106 86 V 0.739589 2.787436 87 V 0.788260 2.637656 88 V 0.802835 2.636334 89 V 0.807291 2.633305 90 V 0.843158 2.649135 91 V 0.853346 2.629161 92 V 0.856239 2.650891 93 V 0.860979 2.633920 94 V 0.861124 2.626397 95 V 0.862794 2.631752 96 V 0.876508 2.675514 97 V 0.892866 2.794045 98 V 0.893657 2.780079 99 V 0.907695 2.810935 100 V 0.945437 2.851222 101 V 0.955357 2.699694 102 V 0.962834 2.659972 103 V 1.021002 2.819476 104 V 1.027079 2.820379 105 V 1.186140 3.115610 106 V 1.228956 3.055186 107 V 1.278415 3.156812 108 V 1.287114 3.195155 109 V 2.069258 6.187880 110 V 4.114948 14.920474 111 V 4.182228 14.893490 112 V 4.254728 14.842925 113 V 4.260516 14.844593 114 V 4.291720 14.819473 Total kinetic energy from orbitals= 2.535723155372D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/323256/Gau-12373.EIn" output file "/scratch/webmo-13362/323256/Gau-12373.EOu" message file "/scratch/webmo-13362/323256/Gau-12373.EMs" fchk file "/scratch/webmo-13362/323256/Gau-12373.EFC" mat. el file "/scratch/webmo-13362/323256/Gau-12373.EUF" Writing Wrt12E file "/scratch/webmo-13362/323256/Gau-12373.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 6555 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: AlCl5 EAS electrophile NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Al 1 s Cor( 1s) 2.00000 -52.71331 2 Al 1 s Cor( 2s) 1.99998 -7.66714 3 Al 1 s Val( 3s) 0.58926 -0.17314 4 Al 1 s Ryd( 4s) 0.00106 0.18008 5 Al 1 s Ryd( 5s) 0.00011 1.97619 6 Al 1 px Cor( 2p) 1.99999 -2.78578 7 Al 1 px Val( 3p) 0.27286 -0.05087 8 Al 1 px Ryd( 4p) 0.00173 0.16107 9 Al 1 py Cor( 2p) 1.99996 -2.78196 10 Al 1 py Val( 3p) 0.31725 0.02868 11 Al 1 py Ryd( 4p) 0.00631 0.18051 12 Al 1 pz Cor( 2p) 1.99996 -2.78175 13 Al 1 pz Val( 3p) 0.31744 0.03014 14 Al 1 pz Ryd( 4p) 0.00626 0.18024 15 Al 1 dxy Ryd( 3d) 0.00778 0.46469 16 Al 1 dxz Ryd( 3d) 0.00802 0.46345 17 Al 1 dyz Ryd( 3d) 0.01635 0.60127 18 Al 1 dx2y2 Ryd( 3d) 0.00967 0.56653 19 Al 1 dz2 Ryd( 3d) 0.01453 0.59311 20 Cl 2 s Cor( 1s) 2.00000 -101.39095 21 Cl 2 s Cor( 2s) 1.99999 -9.63361 22 Cl 2 s Val( 3s) 1.90397 -0.77108 23 Cl 2 s Ryd( 4s) 0.00065 0.70056 24 Cl 2 s Ryd( 5s) 0.00000 4.25246 25 Cl 2 px Cor( 2p) 1.99999 -7.22821 26 Cl 2 px Val( 3p) 1.89075 -0.33858 27 Cl 2 px Ryd( 4p) 0.00085 0.52480 28 Cl 2 py Cor( 2p) 1.99999 -7.23174 29 Cl 2 py Val( 3p) 1.74503 -0.35570 30 Cl 2 py Ryd( 4p) 0.00087 0.46605 31 Cl 2 pz Cor( 2p) 1.99999 -7.22692 32 Cl 2 pz Val( 3p) 1.94586 -0.33466 33 Cl 2 pz Ryd( 4p) 0.00023 0.50797 34 Cl 2 dxy Ryd( 3d) 0.00139 0.88366 35 Cl 2 dxz Ryd( 3d) 0.00005 0.85434 36 Cl 2 dyz Ryd( 3d) 0.00128 0.88384 37 Cl 2 dx2y2 Ryd( 3d) 0.00282 0.98414 38 Cl 2 dz2 Ryd( 3d) 0.00106 0.90727 39 Cl 3 s Cor( 1s) 2.00000 -101.38208 40 Cl 3 s Cor( 2s) 1.99999 -9.62543 41 Cl 3 s Val( 3s) 1.90026 -0.76226 42 Cl 3 s Ryd( 4s) 0.00069 0.73770 43 Cl 3 s Ryd( 5s) 0.00000 4.26525 44 Cl 3 px Cor( 2p) 2.00000 -7.21929 45 Cl 3 px Val( 3p) 1.91988 -0.33025 46 Cl 3 px Ryd( 4p) 0.00043 0.51340 47 Cl 3 py Cor( 2p) 1.99999 -7.21992 48 Cl 3 py Val( 3p) 1.88991 -0.33294 49 Cl 3 py Ryd( 4p) 0.00046 0.51108 50 Cl 3 pz Cor( 2p) 1.99999 -7.22234 51 Cl 3 pz Val( 3p) 1.78969 -0.34384 52 Cl 3 pz Ryd( 4p) 0.00072 0.48125 53 Cl 3 dxy Ryd( 3d) 0.00039 0.87040 54 Cl 3 dxz Ryd( 3d) 0.00110 0.88584 55 Cl 3 dyz Ryd( 3d) 0.00262 0.97250 56 Cl 3 dx2y2 Ryd( 3d) 0.00045 0.87596 57 Cl 3 dz2 Ryd( 3d) 0.00228 0.94936 58 Cl 4 s Cor( 1s) 2.00000 -101.38208 59 Cl 4 s Cor( 2s) 1.99999 -9.62543 60 Cl 4 s Val( 3s) 1.90026 -0.76226 61 Cl 4 s Ryd( 4s) 0.00069 0.73770 62 Cl 4 s Ryd( 5s) 0.00000 4.26525 63 Cl 4 px Cor( 2p) 2.00000 -7.21929 64 Cl 4 px Val( 3p) 1.91988 -0.33025 65 Cl 4 px Ryd( 4p) 0.00043 0.51340 66 Cl 4 py Cor( 2p) 1.99999 -7.21992 67 Cl 4 py Val( 3p) 1.88991 -0.33294 68 Cl 4 py Ryd( 4p) 0.00046 0.51108 69 Cl 4 pz Cor( 2p) 1.99999 -7.22234 70 Cl 4 pz Val( 3p) 1.78969 -0.34384 71 Cl 4 pz Ryd( 4p) 0.00072 0.48125 72 Cl 4 dxy Ryd( 3d) 0.00039 0.87040 73 Cl 4 dxz Ryd( 3d) 0.00110 0.88584 74 Cl 4 dyz Ryd( 3d) 0.00262 0.97250 75 Cl 4 dx2y2 Ryd( 3d) 0.00045 0.87596 76 Cl 4 dz2 Ryd( 3d) 0.00228 0.94936 77 Cl 5 s Cor( 1s) 2.00000 -101.52825 78 Cl 5 s Cor( 2s) 1.99999 -9.70924 79 Cl 5 s Val( 3s) 1.91806 -0.86137 80 Cl 5 s Ryd( 4s) 0.00235 0.61108 81 Cl 5 s Ryd( 5s) 0.00002 4.08012 82 Cl 5 px Cor( 2p) 1.99999 -7.33525 83 Cl 5 px Val( 3p) 1.62004 -0.41238 84 Cl 5 px Ryd( 4p) 0.00278 0.50990 85 Cl 5 py Cor( 2p) 1.99999 -7.33828 86 Cl 5 py Val( 3p) 1.41106 -0.40008 87 Cl 5 py Ryd( 4p) 0.00235 0.47774 88 Cl 5 pz Cor( 2p) 2.00000 -7.32823 89 Cl 5 pz Val( 3p) 1.99067 -0.41176 90 Cl 5 pz Ryd( 4p) 0.00069 0.43848 91 Cl 5 dxy Ryd( 3d) 0.00601 0.81918 92 Cl 5 dxz Ryd( 3d) 0.00092 0.77005 93 Cl 5 dyz Ryd( 3d) 0.00177 0.76656 94 Cl 5 dx2y2 Ryd( 3d) 0.00337 0.78673 95 Cl 5 dz2 Ryd( 3d) 0.00217 0.80519 96 Cl 6 s Cor( 1s) 2.00000 -101.42412 97 Cl 6 s Cor( 2s) 1.99999 -9.76470 98 Cl 6 s Val( 3s) 1.94604 -0.84546 99 Cl 6 s Ryd( 4s) 0.00137 0.54821 100 Cl 6 s Ryd( 5s) 0.00001 4.10324 101 Cl 6 px Cor( 2p) 1.99999 -7.30983 102 Cl 6 px Val( 3p) 1.64821 -0.38142 103 Cl 6 px Ryd( 4p) 0.00127 0.43959 104 Cl 6 py Cor( 2p) 2.00000 -7.31461 105 Cl 6 py Val( 3p) 1.34799 -0.37228 106 Cl 6 py Ryd( 4p) 0.00249 0.42657 107 Cl 6 pz Cor( 2p) 2.00000 -7.30392 108 Cl 6 pz Val( 3p) 1.99677 -0.38866 109 Cl 6 pz Ryd( 4p) 0.00078 0.41829 110 Cl 6 dxy Ryd( 3d) 0.00540 0.85012 111 Cl 6 dxz Ryd( 3d) 0.00076 0.79347 112 Cl 6 dyz Ryd( 3d) 0.00143 0.79122 113 Cl 6 dx2y2 Ryd( 3d) 0.00233 0.79824 114 Cl 6 dz2 Ryd( 3d) 0.00194 0.81705 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Al 1 1.43147 9.99990 1.49681 0.07183 11.56853 Cl 2 -0.49478 9.99997 7.48561 0.00921 17.49478 Cl 3 -0.50885 9.99997 7.49975 0.00913 17.50885 Cl 4 -0.50885 9.99997 7.49975 0.00913 17.50885 Cl 5 0.03778 9.99997 6.93982 0.02243 16.96222 Cl 6 0.04323 9.99998 6.93901 0.01777 16.95677 ==================================================================== * Total * 0.00000 59.99975 37.86075 0.13950 98.00000 Natural Population --------------------------------------------------------- Core 59.99975 ( 99.9996% of 60) Valence 37.86075 ( 99.6336% of 38) Natural Minimal Basis 97.86050 ( 99.8577% of 98) Natural Rydberg Basis 0.13950 ( 0.1423% of 98) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3s( 0.59)3p( 0.91)3d( 0.06)4p( 0.01) Cl 2 [core]3s( 1.90)3p( 5.58)3d( 0.01) Cl 3 [core]3s( 1.90)3p( 5.60)3d( 0.01) Cl 4 [core]3s( 1.90)3p( 5.60)3d( 0.01) Cl 5 [core]3s( 1.92)3p( 5.02)3d( 0.01)4p( 0.01) Cl 6 [core]3s( 1.95)3p( 4.99)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 97.39937 0.60063 30 5 0 14 1 2 2 2 1.89 97.42035 0.57965 30 5 0 14 0 1 3 2 1.88 97.33556 0.66444 30 4 0 15 0 1 4 2 1.67 97.33556 0.66444 30 4 0 15 0 1 5 2 1.66 97.03361 0.96639 30 3 0 16 0 2 6 2 1.65 96.36581 1.63419 30 1 0 18 0 4 7 2 1.89 97.42035 0.57965 30 5 0 14 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 59.99975 (100.000% of 60) Valence Lewis 37.42060 ( 98.475% of 38) ================== ============================= Total Lewis 97.42035 ( 99.409% of 98) ----------------------------------------------------- Valence non-Lewis 0.47576 ( 0.485% of 98) Rydberg non-Lewis 0.10388 ( 0.106% of 98) ================== ============================= Total non-Lewis 0.57965 ( 0.591% of 98) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Al 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)Al 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)Al 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. (1.99996) CR ( 4)Al 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. (1.99996) CR ( 5)Al 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. (1.99999) 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. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (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)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99999) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (2.00000) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.98713) LP ( 1)Cl 2 s( 74.26%)p 0.35( 25.73%)d 0.00( 0.01%) 0.0000 0.0000 0.8617 0.0047 0.0000 0.0000 0.0144 -0.0013 0.0000 0.5070 -0.0092 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0104 0.0047 32. (1.94710) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0067 0.0000 -0.0040 -0.0241 0.0000 0.0000 33. (1.89637) LP ( 3)Cl 2 s( 0.30%)p99.99( 99.63%)d 0.23( 0.07%) 0.0000 0.0000 0.0542 -0.0051 0.0000 0.0000 0.9908 0.0127 0.0000 -0.1201 0.0011 0.0000 0.0000 0.0000 -0.0244 0.0000 0.0000 -0.0094 0.0002 34. (1.98652) LP ( 1)Cl 3 s( 74.07%)p 0.35( 25.92%)d 0.00( 0.01%) 0.0000 0.0000 0.8606 0.0057 0.0000 0.0000 0.0444 -0.0011 0.0000 -0.2537 0.0042 0.0000 -0.4391 0.0072 0.0011 0.0018 -0.0082 0.0027 -0.0070 35. (1.94217) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0014 0.0001 0.0000 0.0000 0.0839 0.0007 0.0000 -0.8577 -0.0074 0.0000 0.5066 0.0044 0.0040 0.0001 -0.0120 0.0105 0.0190 36. (1.92387) LP ( 3)Cl 3 s( 0.02%)p99.99( 99.92%)d 4.40( 0.07%) 0.0000 0.0000 0.0125 0.0000 0.0000 0.0000 0.9901 0.0103 0.0000 0.1271 0.0013 0.0000 0.0512 0.0003 0.0124 0.0221 0.0039 -0.0048 0.0025 37. (1.98652) LP ( 1)Cl 4 s( 74.07%)p 0.35( 25.92%)d 0.00( 0.01%) 0.0000 0.0000 0.8606 0.0057 0.0000 0.0000 0.0444 -0.0011 0.0000 -0.2537 0.0042 0.0000 0.4391 -0.0072 0.0011 -0.0018 0.0082 0.0027 -0.0070 38. (1.94217) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0014 0.0001 0.0000 0.0000 0.0839 0.0007 0.0000 -0.8577 -0.0074 0.0000 -0.5066 -0.0044 0.0040 -0.0001 0.0120 0.0105 0.0190 39. (1.92387) LP ( 3)Cl 4 s( 0.02%)p99.99( 99.92%)d 4.40( 0.07%) 0.0000 0.0000 0.0125 0.0000 0.0000 0.0000 0.9901 0.0103 0.0000 0.1271 0.0013 0.0000 -0.0512 -0.0003 0.0124 -0.0221 -0.0039 -0.0048 0.0025 40. (1.99622) LP ( 1)Cl 5 s( 66.08%)p 0.51( 33.91%)d 0.00( 0.01%) 0.0000 0.0000 0.8129 -0.0046 0.0011 0.0000 -0.3340 -0.0052 0.0000 0.4770 0.0027 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 0.0055 0.0011 41. (1.99131) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0097 0.0000 -0.0006 -0.0151 0.0000 0.0000 42. (1.99865) LP ( 1)Cl 6 s( 88.67%)p 0.13( 11.32%)d 0.00( 0.00%) 0.0000 0.0000 0.9417 0.0038 0.0001 0.0000 0.0812 0.0047 0.0000 -0.3265 0.0013 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0035 -0.0022 43. (1.99758) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0115 0.0000 0.0097 0.0133 0.0000 0.0000 44. (1.99416) LP ( 3)Cl 6 s( 6.34%)p14.76( 93.63%)d 0.00( 0.03%) 0.0000 0.0000 0.2518 -0.0005 0.0002 0.0000 -0.8137 -0.0102 0.0000 0.5234 0.0066 0.0000 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0166 -0.0005 45. (1.96962) BD ( 1)Al 1-Cl 2 ( 16.27%) 0.4034*Al 1 s( 28.73%)p 2.37( 68.19%)d 0.11( 3.08%) 0.0000 0.0000 0.5359 -0.0081 0.0000 0.0000 0.1935 -0.0029 0.0000 0.8006 0.0595 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.1445 -0.0976 ( 83.73%) 0.9150*Cl 2 s( 25.44%)p 2.92( 74.34%)d 0.01( 0.22%) 0.0000 0.0000 0.5043 -0.0099 -0.0001 0.0000 -0.1310 -0.0015 0.0000 -0.8520 0.0201 0.0000 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0383 -0.0246 46. (1.97811) BD ( 1)Al 1-Cl 3 ( 16.98%) 0.4121*Al 1 s( 31.13%)p 2.13( 66.19%)d 0.09( 2.68%) 0.0000 0.0000 0.5579 -0.0053 0.0015 0.0000 0.1426 0.0018 0.0000 -0.3973 -0.0293 0.0000 -0.6927 -0.0550 -0.0056 -0.0198 0.1294 -0.0185 0.0961 ( 83.02%) 0.9111*Cl 3 s( 25.91%)p 2.85( 73.86%)d 0.01( 0.23%) 0.0000 0.0000 0.5089 -0.0123 0.0001 0.0000 -0.0995 0.0012 0.0000 0.4274 -0.0101 0.0000 0.7386 -0.0177 -0.0047 -0.0083 0.0361 -0.0091 0.0291 47. (1.97811) BD ( 1)Al 1-Cl 4 ( 16.98%) 0.4121*Al 1 s( 31.13%)p 2.13( 66.19%)d 0.09( 2.68%) 0.0000 0.0000 0.5579 -0.0053 0.0015 0.0000 0.1426 0.0018 0.0000 -0.3973 -0.0293 0.0000 0.6927 0.0550 -0.0056 0.0198 -0.1294 -0.0185 0.0961 ( 83.02%) 0.9111*Cl 4 s( 25.91%)p 2.85( 73.86%)d 0.01( 0.23%) 0.0000 0.0000 0.5089 -0.0123 0.0001 0.0000 -0.0995 0.0012 0.0000 0.4274 -0.0101 0.0000 -0.7386 0.0177 -0.0047 0.0083 -0.0361 -0.0091 0.0291 48. (1.98379) BD ( 1)Al 1-Cl 5 ( 5.88%) 0.2425*Al 1 s( 8.77%)p10.04( 88.04%)d 0.36( 3.19%) 0.0000 0.0000 0.2936 0.0371 -0.0105 0.0000 -0.9369 0.0170 0.0000 0.0494 -0.0020 0.0000 0.0000 0.0000 -0.0373 0.0000 0.0000 0.1548 -0.0808 ( 94.12%) 0.9702*Cl 5 s( 27.04%)p 2.70( 72.91%)d 0.00( 0.04%) 0.0000 0.0000 0.5198 0.0159 -0.0010 0.0000 0.7851 0.0110 0.0000 -0.3354 -0.0107 0.0000 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0051 -0.0089 49. (1.99735) BD ( 1)Cl 5-Cl 6 ( 53.23%) 0.7296*Cl 5 s( 6.96%)p13.27( 92.38%)d 0.10( 0.66%) 0.0000 0.0000 0.2617 -0.0338 -0.0024 0.0000 -0.5168 0.0405 0.0000 -0.8085 0.0369 0.0000 0.0000 0.0000 0.0644 0.0000 0.0000 -0.0293 -0.0401 ( 46.77%) 0.6839*Cl 6 s( 5.05%)p18.65( 94.14%)d 0.16( 0.81%) 0.0000 0.0000 0.2218 -0.0355 -0.0008 0.0000 0.5718 -0.0272 0.0000 0.7821 -0.0453 0.0000 0.0000 0.0000 0.0755 0.0000 0.0000 -0.0195 -0.0453 ---------------- non-Lewis ---------------------------------------------------- 50. (0.08335) BD*( 1)Al 1-Cl 2 ( 83.73%) 0.9150*Al 1 s( 28.73%)p 2.37( 68.19%)d 0.11( 3.08%) 0.0000 0.0000 0.5359 -0.0081 0.0000 0.0000 0.1935 -0.0029 0.0000 0.8006 0.0595 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.1445 -0.0976 ( 16.27%) -0.4034*Cl 2 s( 25.44%)p 2.92( 74.34%)d 0.01( 0.22%) 0.0000 0.0000 0.5043 -0.0099 -0.0001 0.0000 -0.1310 -0.0015 0.0000 -0.8520 0.0201 0.0000 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0383 -0.0246 51. (0.07675) BD*( 1)Al 1-Cl 3 ( 83.02%) 0.9111*Al 1 s( 31.13%)p 2.13( 66.19%)d 0.09( 2.68%) 0.0000 0.0000 0.5579 -0.0053 0.0015 0.0000 0.1426 0.0018 0.0000 -0.3973 -0.0293 0.0000 -0.6927 -0.0550 -0.0056 -0.0198 0.1294 -0.0185 0.0961 ( 16.98%) -0.4121*Cl 3 s( 25.91%)p 2.85( 73.86%)d 0.01( 0.23%) 0.0000 0.0000 0.5089 -0.0123 0.0001 0.0000 -0.0995 0.0012 0.0000 0.4274 -0.0101 0.0000 0.7386 -0.0177 -0.0047 -0.0083 0.0361 -0.0091 0.0291 52. (0.07675) BD*( 1)Al 1-Cl 4 ( 83.02%) 0.9111*Al 1 s( 31.13%)p 2.13( 66.19%)d 0.09( 2.68%) 0.0000 0.0000 0.5579 -0.0053 0.0015 0.0000 0.1426 0.0018 0.0000 -0.3973 -0.0293 0.0000 0.6927 0.0550 -0.0056 0.0198 -0.1294 -0.0185 0.0961 ( 16.98%) -0.4121*Cl 4 s( 25.91%)p 2.85( 73.86%)d 0.01( 0.23%) 0.0000 0.0000 0.5089 -0.0123 0.0001 0.0000 -0.0995 0.0012 0.0000 0.4274 -0.0101 0.0000 -0.7386 0.0177 -0.0047 0.0083 -0.0361 -0.0091 0.0291 53. (0.18812) BD*( 1)Al 1-Cl 5 ( 94.12%) 0.9702*Al 1 s( 8.77%)p10.04( 88.04%)d 0.36( 3.19%) 0.0000 0.0000 0.2936 0.0371 -0.0105 0.0000 -0.9369 0.0170 0.0000 0.0494 -0.0020 0.0000 0.0000 0.0000 -0.0373 0.0000 0.0000 0.1548 -0.0808 ( 5.88%) -0.2425*Cl 5 s( 27.04%)p 2.70( 72.91%)d 0.00( 0.04%) 0.0000 0.0000 0.5198 0.0159 -0.0010 0.0000 0.7851 0.0110 0.0000 -0.3354 -0.0107 0.0000 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0051 -0.0089 54. (0.05080) BD*( 1)Cl 5-Cl 6 ( 46.77%) 0.6839*Cl 5 s( 6.96%)p13.27( 92.38%)d 0.10( 0.66%) 0.0000 0.0000 0.2617 -0.0338 -0.0024 0.0000 -0.5168 0.0405 0.0000 -0.8085 0.0369 0.0000 0.0000 0.0000 0.0644 0.0000 0.0000 -0.0293 -0.0401 ( 53.23%) -0.7296*Cl 6 s( 5.05%)p18.65( 94.14%)d 0.16( 0.81%) 0.0000 0.0000 0.2218 -0.0355 -0.0008 0.0000 0.5718 -0.0272 0.0000 0.7821 -0.0453 0.0000 0.0000 0.0000 0.0755 0.0000 0.0000 -0.0195 -0.0453 55. (0.02442) RY ( 1)Al 1 s( 0.06%)p99.99( 22.52%)d99.99( 77.42%) 0.0000 0.0000 0.0042 0.0230 0.0026 0.0000 0.0384 0.0035 0.0000 0.2005 -0.4284 0.0000 0.0000 0.0000 -0.0411 0.0000 0.0000 0.5121 0.7143 56. (0.02329) RY ( 2)Al 1 s( 0.00%)p 1.00( 23.70%)d 3.22( 76.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1999 -0.4439 0.0000 -0.0712 0.8706 0.0000 0.0000 57. (0.01465) RY ( 3)Al 1 s( 1.72%)p 4.06( 6.97%)d53.12( 91.31%) 0.0000 0.0000 0.0559 0.1073 -0.0505 0.0000 0.1975 -0.1635 0.0000 -0.0123 0.0620 0.0000 0.0000 0.0000 -0.3268 0.0000 0.0000 0.7337 -0.5177 58. (0.00808) RY ( 4)Al 1 s( 0.00%)p 1.00( 1.21%)d81.87( 98.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.1093 0.0000 0.9842 0.1387 0.0000 0.0000 59. (0.00760) RY ( 5)Al 1 s( 2.61%)p 1.69( 4.40%)d35.59( 92.98%) 0.0000 0.0000 0.0258 0.1586 0.0172 0.0000 0.0370 0.0628 0.0000 -0.0102 0.1965 0.0000 0.0000 0.0000 0.9068 0.0000 0.0000 0.3213 -0.0651 60. (0.00288) RY ( 6)Al 1 s( 1.79%)p41.94( 75.16%)d12.86( 23.04%) 0.0000 0.0000 -0.0075 0.1307 0.0280 0.0000 -0.0010 0.1365 0.0000 0.0199 0.8559 0.0000 0.0000 0.0000 -0.2323 0.0000 0.0000 0.1222 0.4019 61. (0.00279) RY ( 7)Al 1 s( 0.00%)p 1.00( 78.52%)d 0.27( 21.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.8860 0.0000 -0.1596 0.4351 0.0000 0.0000 62. (0.00127) RY ( 8)Al 1 s( 27.45%)p 2.54( 69.78%)d 0.10( 2.77%) 0.0000 0.0000 -0.0026 0.5207 0.0581 0.0000 0.0452 0.8142 0.0000 -0.0037 -0.1813 0.0000 0.0000 0.0000 -0.1118 0.0000 0.0000 -0.0228 -0.1212 63. (0.00038) RY ( 9)Al 1 s( 68.68%)p 0.39( 27.13%)d 0.06( 4.19%) 0.0000 0.0000 -0.0107 0.8153 -0.1481 0.0000 -0.0159 -0.5179 0.0000 -0.0023 -0.0531 0.0000 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.1875 0.0799 64. (0.00009) RY (10)Al 1 s( 97.93%)p 0.02( 1.98%)d 0.00( 0.09%) 65. (0.00066) RY ( 1)Cl 2 s( 22.64%)p 3.14( 71.03%)d 0.28( 6.33%) 0.0000 0.0000 0.0005 0.4759 -0.0017 0.0000 0.0056 -0.8330 0.0000 -0.0104 -0.1272 0.0000 0.0000 0.0000 -0.2469 0.0000 0.0000 -0.0324 0.0357 66. (0.00040) RY ( 2)Cl 2 s( 67.05%)p 0.36( 23.82%)d 0.14( 9.13%) 0.0000 0.0000 0.0036 0.8188 -0.0035 0.0000 0.0025 0.4387 0.0000 -0.0204 -0.2130 0.0000 0.0000 0.0000 0.1671 0.0000 0.0000 0.2422 -0.0687 67. (0.00023) RY ( 3)Cl 2 s( 0.00%)p 1.00( 47.59%)d 1.10( 52.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.6897 0.0000 0.0651 0.7210 0.0000 0.0000 68. (0.00007) RY ( 4)Cl 2 s( 0.00%)p 1.00( 52.38%)d 0.91( 47.62%) 69. (0.00005) RY ( 5)Cl 2 s( 9.28%)p 6.54( 60.63%)d 3.24( 30.10%) 70. (0.00003) RY ( 6)Cl 2 s( 0.30%)p38.91( 11.61%)d99.99( 88.10%) 71. (0.00002) RY ( 7)Cl 2 s( 0.59%)p14.69( 8.70%)d99.99( 90.71%) 72. (0.00002) RY ( 8)Cl 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 73. (0.00000) RY ( 9)Cl 2 s( 99.23%)p 0.00( 0.45%)d 0.00( 0.32%) 74. (0.00000) RY (10)Cl 2 s( 0.92%)p26.25( 24.06%)d81.85( 75.02%) 75. (0.00045) RY ( 1)Cl 3 s( 86.86%)p 0.13( 11.01%)d 0.02( 2.13%) 0.0000 0.0000 0.0036 0.9320 0.0058 0.0000 -0.0006 -0.2284 0.0000 0.0120 0.0049 0.0000 0.0198 0.2395 0.0221 0.0390 -0.0378 0.0801 -0.1070 76. (0.00025) RY ( 2)Cl 3 s( 0.87%)p81.94( 71.26%)d32.05( 27.87%) 0.0000 0.0000 0.0006 0.0929 -0.0085 0.0000 0.0008 0.7088 0.0000 -0.0049 -0.3638 0.0000 0.0051 0.2789 -0.1791 -0.2464 0.1821 -0.1148 -0.3736 77. (0.00024) RY ( 3)Cl 3 s( 3.61%)p18.78( 67.83%)d 7.91( 28.56%) 0.0000 0.0000 0.0012 0.1900 -0.0027 0.0000 0.0005 0.5254 0.0000 0.0082 0.5954 0.0000 0.0019 -0.2182 -0.0880 -0.2265 -0.2597 0.2857 0.2784 78. (0.00007) RY ( 4)Cl 3 s( 0.01%)p99.99( 38.95%)d99.99( 61.04%) 79. (0.00004) RY ( 5)Cl 3 s( 8.05%)p 7.55( 60.73%)d 3.88( 31.22%) 80. (0.00003) RY ( 6)Cl 3 s( 0.33%)p52.04( 16.93%)d99.99( 82.74%) 81. (0.00001) RY ( 7)Cl 3 s( 0.20%)p13.18( 2.67%)d99.99( 97.13%) 82. (0.00000) RY ( 8)Cl 3 s( 1.77%)p 2.06( 3.66%)d53.32( 94.56%) 83. (0.00000) RY ( 9)Cl 3 s( 0.84%)p32.42( 27.14%)d86.04( 72.02%) 84. (0.00000) RY (10)Cl 3 s( 97.47%)p 0.00( 0.19%)d 0.02( 2.34%) 85. (0.00045) RY ( 1)Cl 4 s( 86.86%)p 0.13( 11.01%)d 0.02( 2.13%) 0.0000 0.0000 0.0036 0.9320 0.0058 0.0000 -0.0006 -0.2284 0.0000 0.0120 0.0049 0.0000 -0.0198 -0.2395 0.0221 -0.0390 0.0378 0.0801 -0.1070 86. (0.00025) RY ( 2)Cl 4 s( 0.87%)p81.94( 71.26%)d32.05( 27.87%) 0.0000 0.0000 0.0006 0.0929 -0.0085 0.0000 0.0008 0.7088 0.0000 -0.0049 -0.3638 0.0000 -0.0051 -0.2789 -0.1791 0.2464 -0.1821 -0.1148 -0.3736 87. (0.00024) RY ( 3)Cl 4 s( 3.61%)p18.78( 67.83%)d 7.91( 28.56%) 0.0000 0.0000 0.0012 0.1900 -0.0027 0.0000 0.0005 0.5254 0.0000 0.0082 0.5954 0.0000 -0.0019 0.2182 -0.0880 0.2265 0.2597 0.2857 0.2784 88. (0.00007) RY ( 4)Cl 4 s( 0.01%)p99.99( 38.95%)d99.99( 61.04%) 89. (0.00004) RY ( 5)Cl 4 s( 8.05%)p 7.55( 60.73%)d 3.88( 31.22%) 90. (0.00003) RY ( 6)Cl 4 s( 0.33%)p52.04( 16.93%)d99.99( 82.74%) 91. (0.00001) RY ( 7)Cl 4 s( 0.20%)p13.18( 2.67%)d99.99( 97.13%) 92. (0.00000) RY ( 8)Cl 4 s( 1.77%)p 2.06( 3.66%)d53.32( 94.56%) 93. (0.00000) RY ( 9)Cl 4 s( 0.84%)p32.42( 27.14%)d86.04( 72.02%) 94. (0.00000) RY (10)Cl 4 s( 97.47%)p 0.00( 0.19%)d 0.02( 2.34%) 95. (0.00328) RY ( 1)Cl 5 s( 13.54%)p 0.83( 11.24%)d 5.56( 75.22%) 0.0000 0.0000 0.0189 0.3673 -0.0098 0.0000 -0.0471 -0.2230 0.0000 -0.0464 -0.2415 0.0000 0.0000 0.0000 -0.6047 0.0000 0.0000 -0.5300 0.3249 96. (0.00237) RY ( 2)Cl 5 s( 0.00%)p 1.00( 11.94%)d 7.38( 88.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.3454 0.0000 0.5953 0.7254 0.0000 0.0000 97. (0.00232) RY ( 3)Cl 5 s( 0.32%)p99.52( 31.97%)d99.99( 67.71%) 0.0000 0.0000 0.0130 0.0538 -0.0120 0.0000 -0.0470 -0.2472 0.0000 -0.0592 -0.5029 0.0000 0.0000 0.0000 -0.2393 0.0000 0.0000 0.7657 0.1832 98. (0.00084) RY ( 4)Cl 5 s( 37.51%)p 1.41( 52.85%)d 0.26( 9.64%) 0.0000 0.0000 -0.0036 0.6112 -0.0392 0.0000 -0.0144 0.7220 0.0000 0.0060 0.0831 0.0000 0.0000 0.0000 0.0298 0.0000 0.0000 0.1959 0.2390 99. (0.00028) RY ( 5)Cl 5 s( 3.42%)p15.35( 52.47%)d12.90( 44.11%) 0.0000 0.0000 -0.0046 0.1817 -0.0337 0.0000 0.0102 0.0058 0.0000 0.0135 -0.7241 0.0000 0.0000 0.0000 0.5971 0.0000 0.0000 -0.2793 -0.0812 100. (0.00026) RY ( 6)Cl 5 s( 0.00%)p 1.00( 88.05%)d 0.14( 11.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.9383 0.0000 -0.2058 -0.2778 0.0000 0.0000 101. (0.00012) RY ( 7)Cl 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0161 0.0000 0.7767 -0.6296 0.0000 0.0000 102. (0.00006) RY ( 8)Cl 5 s( 46.21%)p 0.77( 35.51%)d 0.40( 18.28%) 103. (0.00001) RY ( 9)Cl 5 s( 2.60%)p 5.74( 14.94%)d31.69( 82.46%) 104. (0.00000) RY (10)Cl 5 s( 96.32%)p 0.02( 1.82%)d 0.02( 1.86%) 105. (0.00215) RY ( 1)Cl 6 s( 0.00%)p 1.00( 23.44%)d 3.27( 76.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.4841 0.0000 0.5161 0.7065 0.0000 0.0000 106. (0.00201) RY ( 2)Cl 6 s( 0.45%)p72.58( 32.52%)d99.99( 67.03%) 0.0000 0.0000 0.0002 0.0657 -0.0127 0.0000 0.0066 0.4572 0.0000 -0.0034 -0.3409 0.0000 0.0000 0.0000 -0.2318 0.0000 0.0000 -0.7852 -0.0088 107. (0.00092) RY ( 3)Cl 6 s( 35.27%)p 0.96( 33.86%)d 0.88( 30.87%) 0.0000 0.0000 0.0207 0.5899 -0.0658 0.0000 0.0595 0.2133 0.0000 0.0794 0.5322 0.0000 0.0000 0.0000 -0.4811 0.0000 0.0000 0.0828 0.2653 108. (0.00010) RY ( 4)Cl 6 s( 6.11%)p 4.86( 29.67%)d10.51( 64.22%) 109. (0.00003) RY ( 5)Cl 6 s( 34.28%)p 1.00( 34.16%)d 0.92( 31.56%) 110. (0.00002) RY ( 6)Cl 6 s( 0.00%)p 1.00( 76.30%)d 0.31( 23.70%) 111. (0.00000) RY ( 7)Cl 6 s( 22.18%)p 2.82( 62.51%)d 0.69( 15.31%) 112. (0.00000) RY ( 8)Cl 6 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 113. (0.00000) RY ( 9)Cl 6 s( 5.26%)p 1.27( 6.66%)d16.74( 88.08%) 114. (0.00000) RY (10)Cl 6 s( 96.39%)p 0.02( 1.53%)d 0.02( 2.09%) 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 =============================================================================== 31. LP ( 1)Cl 2 -- -- 90.0 89.0 -- -- -- -- 32. LP ( 2)Cl 2 -- -- 3.4 260.1 -- -- -- -- 33. LP ( 3)Cl 2 -- -- 90.0 349.0 -- -- -- -- 34. LP ( 1)Cl 3 -- -- 149.6 279.6 -- -- -- -- 35. LP ( 2)Cl 3 -- -- 117.0 95.9 -- -- -- -- 36. LP ( 3)Cl 3 -- -- 83.8 9.2 -- -- -- -- 37. LP ( 1)Cl 4 -- -- 30.4 279.6 -- -- -- -- 38. LP ( 2)Cl 4 -- -- 63.0 95.9 -- -- -- -- 39. LP ( 3)Cl 4 -- -- 96.2 9.2 -- -- -- -- 40. LP ( 1)Cl 5 -- -- 90.0 126.5 -- -- -- -- 41. LP ( 2)Cl 5 -- -- 2.2 267.1 -- -- -- -- 43. LP ( 2)Cl 6 -- -- 2.4 54.0 -- -- -- -- 44. LP ( 3)Cl 6 -- -- 90.0 144.2 -- -- -- -- 45. BD ( 1)Al 1-Cl 2 90.0 84.1 90.0 78.9 5.1 90.0 261.7 2.4 46. BD ( 1)Al 1-Cl 3 149.5 281.8 149.1 287.4 2.9 -- -- -- 47. BD ( 1)Al 1-Cl 4 30.5 281.8 30.9 287.4 2.9 -- -- -- 48. BD ( 1)Al 1-Cl 5 90.0 167.6 90.0 176.0 8.3 90.0 335.7 11.9 49. BD ( 1)Cl 5-Cl 6 90.0 234.1 90.0 236.6 2.6 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. Cl 5:-Al 1-:Cl 3 55.5/44.5 4.0958 48 36 51 52 36 2. Cl 5:-Al 1-:Cl 4 55.5/44.5 4.0958 48 39 51 52 39 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 31. LP ( 1)Cl 2 51. BD*( 1)Al 1-Cl 3 0.55 0.80 0.019 31. LP ( 1)Cl 2 52. BD*( 1)Al 1-Cl 4 0.55 0.80 0.019 31. LP ( 1)Cl 2 55. RY ( 1)Al 1 0.88 1.15 0.028 32. LP ( 2)Cl 2 51. BD*( 1)Al 1-Cl 3 5.08 0.47 0.043 32. LP ( 2)Cl 2 52. BD*( 1)Al 1-Cl 4 5.08 0.47 0.043 32. LP ( 2)Cl 2 56. RY ( 2)Al 1 2.22 0.82 0.038 32. LP ( 2)Cl 2 61. RY ( 7)Al 1 0.60 0.57 0.017 33. LP ( 3)Cl 2 50. BD*( 1)Al 1-Cl 2 0.58 0.47 0.015 33. LP ( 3)Cl 2 53. BD*( 1)Al 1-Cl 5 9.57 0.33 0.050 33. LP ( 3)Cl 2 54. BD*( 1)Cl 5-Cl 6 2.58 0.20 0.020 33. LP ( 3)Cl 2 59. RY ( 5)Al 1 2.38 0.78 0.038 34. LP ( 1)Cl 3 50. BD*( 1)Al 1-Cl 2 0.57 0.78 0.019 34. LP ( 1)Cl 3 52. BD*( 1)Al 1-Cl 4 0.55 0.79 0.019 34. LP ( 1)Cl 3 56. RY ( 2)Al 1 0.61 1.14 0.024 35. LP ( 2)Cl 3 50. BD*( 1)Al 1-Cl 2 5.10 0.45 0.043 35. LP ( 2)Cl 3 52. BD*( 1)Al 1-Cl 4 5.58 0.46 0.045 35. LP ( 2)Cl 3 55. RY ( 1)Al 1 1.88 0.81 0.035 35. LP ( 2)Cl 3 56. RY ( 2)Al 1 0.61 0.82 0.020 36. LP ( 3)Cl 3 50. BD*( 1)Al 1-Cl 2 0.88 0.46 0.018 36. LP ( 3)Cl 3 53. BD*( 1)Al 1-Cl 5 12.46 0.32 0.057 36. LP ( 3)Cl 3 57. RY ( 3)Al 1 0.77 0.84 0.023 36. LP ( 3)Cl 3 58. RY ( 4)Al 1 1.86 0.79 0.034 37. LP ( 1)Cl 4 50. BD*( 1)Al 1-Cl 2 0.57 0.78 0.019 37. LP ( 1)Cl 4 51. BD*( 1)Al 1-Cl 3 0.55 0.79 0.019 37. LP ( 1)Cl 4 56. RY ( 2)Al 1 0.61 1.14 0.024 38. LP ( 2)Cl 4 50. BD*( 1)Al 1-Cl 2 5.10 0.45 0.043 38. LP ( 2)Cl 4 51. BD*( 1)Al 1-Cl 3 5.58 0.46 0.045 38. LP ( 2)Cl 4 55. RY ( 1)Al 1 1.88 0.81 0.035 38. LP ( 2)Cl 4 56. RY ( 2)Al 1 0.61 0.82 0.020 39. LP ( 3)Cl 4 50. BD*( 1)Al 1-Cl 2 0.88 0.46 0.018 39. LP ( 3)Cl 4 53. BD*( 1)Al 1-Cl 5 12.46 0.32 0.057 39. LP ( 3)Cl 4 57. RY ( 3)Al 1 0.77 0.84 0.023 39. LP ( 3)Cl 4 58. RY ( 4)Al 1 1.86 0.79 0.034 41. LP ( 2)Cl 5 51. BD*( 1)Al 1-Cl 3 0.98 0.54 0.021 41. LP ( 2)Cl 5 52. BD*( 1)Al 1-Cl 4 0.98 0.54 0.021 41. LP ( 2)Cl 5 105. RY ( 1)Cl 6 1.48 1.08 0.036 42. LP ( 1)Cl 6 53. BD*( 1)Al 1-Cl 5 0.53 0.79 0.018 43. LP ( 2)Cl 6 96. RY ( 2)Cl 5 1.56 1.10 0.037 44. LP ( 3)Cl 6 53. BD*( 1)Al 1-Cl 5 0.60 0.41 0.014 44. LP ( 3)Cl 6 95. RY ( 1)Cl 5 0.86 1.06 0.027 44. LP ( 3)Cl 6 97. RY ( 3)Cl 5 0.68 1.04 0.024 45. BD ( 1)Al 1-Cl 2 51. BD*( 1)Al 1-Cl 3 1.73 0.71 0.031 45. BD ( 1)Al 1-Cl 2 52. BD*( 1)Al 1-Cl 4 1.73 0.71 0.031 45. BD ( 1)Al 1-Cl 2 53. BD*( 1)Al 1-Cl 5 3.11 0.57 0.037 45. BD ( 1)Al 1-Cl 2 54. BD*( 1)Cl 5-Cl 6 0.81 0.43 0.017 46. BD ( 1)Al 1-Cl 3 50. BD*( 1)Al 1-Cl 2 1.77 0.70 0.031 46. BD ( 1)Al 1-Cl 3 52. BD*( 1)Al 1-Cl 4 1.99 0.71 0.033 46. BD ( 1)Al 1-Cl 3 53. BD*( 1)Al 1-Cl 5 2.01 0.57 0.030 47. BD ( 1)Al 1-Cl 4 50. BD*( 1)Al 1-Cl 2 1.77 0.70 0.031 47. BD ( 1)Al 1-Cl 4 51. BD*( 1)Al 1-Cl 3 1.99 0.71 0.033 47. BD ( 1)Al 1-Cl 4 53. BD*( 1)Al 1-Cl 5 2.01 0.57 0.030 48. BD ( 1)Al 1-Cl 5 50. BD*( 1)Al 1-Cl 2 1.94 0.71 0.033 48. BD ( 1)Al 1-Cl 5 51. BD*( 1)Al 1-Cl 3 0.79 0.71 0.021 48. BD ( 1)Al 1-Cl 5 52. BD*( 1)Al 1-Cl 4 0.79 0.71 0.021 48. BD ( 1)Al 1-Cl 5 106. RY ( 2)Cl 6 0.79 1.22 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (AlCl5) ------ Lewis -------------------------------------- 1. CR ( 1)Al 1 2.00000 -52.71331 2. CR ( 2)Al 1 1.99998 -7.66714 3. CR ( 3)Al 1 1.99999 -2.78578 4. CR ( 4)Al 1 1.99996 -2.78196 5. CR ( 5)Al 1 1.99996 -2.78175 6. CR ( 1)Cl 2 2.00000 -101.39095 7. CR ( 2)Cl 2 1.99999 -9.63361 8. CR ( 3)Cl 2 1.99999 -7.22821 9. CR ( 4)Cl 2 1.99999 -7.23174 10. CR ( 5)Cl 2 1.99999 -7.22692 11. CR ( 1)Cl 3 2.00000 -101.38208 12. CR ( 2)Cl 3 1.99999 -9.62543 13. CR ( 3)Cl 3 2.00000 -7.21929 14. CR ( 4)Cl 3 1.99999 -7.21992 15. CR ( 5)Cl 3 1.99999 -7.22234 16. CR ( 1)Cl 4 2.00000 -101.38208 17. CR ( 2)Cl 4 1.99999 -9.62543 18. CR ( 3)Cl 4 2.00000 -7.21929 19. CR ( 4)Cl 4 1.99999 -7.21992 20. CR ( 5)Cl 4 1.99999 -7.22234 21. CR ( 1)Cl 5 2.00000 -101.52825 22. CR ( 2)Cl 5 1.99999 -9.70924 23. CR ( 3)Cl 5 1.99999 -7.33525 24. CR ( 4)Cl 5 1.99999 -7.33828 25. CR ( 5)Cl 5 2.00000 -7.32823 26. CR ( 1)Cl 6 2.00000 -101.42412 27. CR ( 2)Cl 6 1.99999 -9.76470 28. CR ( 3)Cl 6 1.99999 -7.30983 29. CR ( 4)Cl 6 2.00000 -7.31461 30. CR ( 5)Cl 6 2.00000 -7.30392 31. LP ( 1)Cl 2 1.98713 -0.66332 55(v),51(v),52(v) 32. LP ( 2)Cl 2 1.94710 -0.33469 51(v),52(v),56(v),61(v) 33. LP ( 3)Cl 2 1.89637 -0.33946 53(v),54(r),59(v),50(g) 34. LP ( 1)Cl 3 1.98652 -0.65449 56(v),50(v),52(v) 35. LP ( 2)Cl 3 1.94217 -0.32749 52(v),50(v),55(v),56(v) 36. LP ( 3)Cl 3 1.92387 -0.33023 53(v),58(v),50(v),57(v) 37. LP ( 1)Cl 4 1.98652 -0.65449 56(v),50(v),51(v) 38. LP ( 2)Cl 4 1.94217 -0.32749 51(v),50(v),55(v),56(v) 39. LP ( 3)Cl 4 1.92387 -0.33023 53(v),58(v),50(v),57(v) 40. LP ( 1)Cl 5 1.99622 -0.70948 41. LP ( 2)Cl 5 1.99131 -0.41204 105(v),51(v),52(v) 42. LP ( 1)Cl 6 1.99865 -0.79631 53(v) 43. LP ( 2)Cl 6 1.99758 -0.38900 96(v) 44. LP ( 3)Cl 6 1.99416 -0.41905 95(v),97(v),53(v) 45. BD ( 1)Al 1-Cl 2 1.96962 -0.57518 53(g),51(g),52(g),54(v) 46. BD ( 1)Al 1-Cl 3 1.97811 -0.57461 53(g),52(g),50(g) 47. BD ( 1)Al 1-Cl 4 1.97811 -0.57461 53(g),51(g),50(g) 48. BD ( 1)Al 1-Cl 5 1.98379 -0.57973 50(g),51(g),52(g),106(v) 49. BD ( 1)Cl 5-Cl 6 1.99735 -0.64350 ------ non-Lewis ---------------------------------- 50. BD*( 1)Al 1-Cl 2 0.08335 0.12694 51. BD*( 1)Al 1-Cl 3 0.07675 0.13213 52. BD*( 1)Al 1-Cl 4 0.07675 0.13213 53. BD*( 1)Al 1-Cl 5 0.18812 -0.00845 54. BD*( 1)Cl 5-Cl 6 0.05080 -0.14435 55. RY ( 1)Al 1 0.02442 0.48213 56. RY ( 2)Al 1 0.02329 0.48765 57. RY ( 3)Al 1 0.01465 0.50536 58. RY ( 4)Al 1 0.00808 0.45683 59. RY ( 5)Al 1 0.00760 0.43764 60. RY ( 6)Al 1 0.00288 0.24970 61. RY ( 7)Al 1 0.00279 0.24030 62. RY ( 8)Al 1 0.00127 0.17277 63. RY ( 9)Al 1 0.00038 0.31316 64. RY (10)Al 1 0.00009 1.86664 65. RY ( 1)Cl 2 0.00066 0.56954 66. RY ( 2)Cl 2 0.00040 0.61979 67. RY ( 3)Cl 2 0.00023 0.64985 68. RY ( 4)Cl 2 0.00007 0.74240 69. RY ( 5)Cl 2 0.00005 0.59050 70. RY ( 6)Cl 2 0.00003 0.87302 71. RY ( 7)Cl 2 0.00002 0.89088 72. RY ( 8)Cl 2 0.00002 0.85392 73. RY ( 9)Cl 2 0.00000 4.21974 74. RY (10)Cl 2 0.00000 0.95296 75. RY ( 1)Cl 3 0.00045 0.69364 76. RY ( 2)Cl 3 0.00025 0.57500 77. RY ( 3)Cl 3 0.00024 0.57792 78. RY ( 4)Cl 3 0.00007 0.80280 79. RY ( 5)Cl 3 0.00004 0.60097 80. RY ( 6)Cl 3 0.00003 0.84466 81. RY ( 7)Cl 3 0.00001 0.87176 82. RY ( 8)Cl 3 0.00000 0.92522 83. RY ( 9)Cl 3 0.00000 0.97901 84. RY (10)Cl 3 0.00000 4.18899 85. RY ( 1)Cl 4 0.00045 0.69364 86. RY ( 2)Cl 4 0.00025 0.57500 87. RY ( 3)Cl 4 0.00024 0.57792 88. RY ( 4)Cl 4 0.00007 0.80280 89. RY ( 5)Cl 4 0.00004 0.60097 90. RY ( 6)Cl 4 0.00003 0.84466 91. RY ( 7)Cl 4 0.00001 0.87176 92. RY ( 8)Cl 4 0.00000 0.92522 93. RY ( 9)Cl 4 0.00000 0.97901 94. RY (10)Cl 4 0.00000 4.18899 95. RY ( 1)Cl 5 0.00328 0.64127 96. RY ( 2)Cl 5 0.00237 0.71060 97. RY ( 3)Cl 5 0.00232 0.61644 98. RY ( 4)Cl 5 0.00084 0.61895 99. RY ( 5)Cl 5 0.00028 0.73517 100. RY ( 6)Cl 5 0.00026 0.49059 101. RY ( 7)Cl 5 0.00012 0.77417 102. RY ( 8)Cl 5 0.00006 0.60005 103. RY ( 9)Cl 5 0.00001 0.88596 104. RY (10)Cl 5 0.00000 3.98417 105. RY ( 1)Cl 6 0.00215 0.67124 106. RY ( 2)Cl 6 0.00201 0.63758 107. RY ( 3)Cl 6 0.00092 0.45285 108. RY ( 4)Cl 6 0.00010 0.88284 109. RY ( 5)Cl 6 0.00003 0.65937 110. RY ( 6)Cl 6 0.00002 0.53416 111. RY ( 7)Cl 6 0.00000 0.54214 112. RY ( 8)Cl 6 0.00000 0.79792 113. RY ( 9)Cl 6 0.00000 0.77765 114. RY (10)Cl 6 0.00000 4.02066 ------------------------------- Total Lewis 97.42035 ( 99.4085%) Valence non-Lewis 0.47576 ( 0.4855%) Rydberg non-Lewis 0.10388 ( 0.1060%) ------------------------------- Total unit 1 98.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 3 4 3 5 2 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1437222 words of 99948822 available 4 candidate reference structure(s) calculated by SR LEWIS Possible hypervalency at atom 5; restart with full density matrix 4 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 3 candidate reference structure(s) added by SR HBRES Initial loops searched 14 bonding pattern(s); 8 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.57 kcal/mol for reference 2 Delocalization list threshold set to 1.65 kcal/mol for reference 3 Delocalization list threshold set to 1.65 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Delocalization list threshold set to 1.61 kcal/mol for reference 6 Delocalization list threshold set to 1.01 kcal/mol for reference 7 Delocalization list threshold set to 1.00 kcal/mol for reference 8 Reference 1: rho*=0.66444, f(w)=0.88125 converged after 40 iterations Reference 2: rho*=0.96639, f(w)=0.93676 converged after 48 iterations Reference 3: rho*=0.97849, f(w)=0.93755 converged after 60 iterations Reference 4: rho*=0.97849, f(w)=0.93755 converged after 60 iterations Reference 5: rho*=0.57965, f(w)=0.84251 converged after 50 iterations Reference 6: rho*=0.89045, f(w)=0.92564 converged after 54 iterations Reference 7: rho*=1.19045, f(w)=0.94851 converged after 52 iterations Reference 8: rho*=1.20997, f(w)=0.94828 converged after 50 iterations Multi-ref( 8): D(W)=0.01326, F(W)=0.00689 converged after 252 iterations 7 reference structures have low weight (<35.0% of 59.6%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 5 1.00000 0.57965 0.02854 0.84251 0.90786 0.90786 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. Al 0 1 1 1 1 0 2. Cl 1 3 0 0 0 0 3. Cl 1 0 3 0 0 0 4. Cl 1 0 0 3 0 0 5. Cl 1 0 0 0 2 1 6. Cl 0 0 0 0 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 75.28 2 3.71 Al 1-Cl 3, (Al 1-Cl 5), (Cl 3), Cl 5 3 3.71 Al 1-Cl 4, (Al 1-Cl 5), (Cl 4), Cl 5 4 2.34 Al 1-Cl 2, (Al 1-Cl 5), (Cl 2), Cl 5 5 1.45 Al 1-Cl 3, (Al 1-Cl 4), (Cl 3), Cl 4 6 1.45 (Al 1-Cl 3), Al 1-Cl 4, Cl 3, (Cl 4) 7 1.37 Cl 2-Cl 5, (Cl 5-Cl 6), (Cl 2), Cl 6 8 1.36 (Al 1-Cl 2), Al 1-Cl 3, Cl 2, (Cl 3) 9 1.36 (Al 1-Cl 2), Al 1-Cl 4, Cl 2, (Cl 4) 10 1.35 Cl 2-Cl 6, (Cl 5-Cl 6), (Cl 2), Cl 5 11 1.28 Al 1-Cl 2, (Al 1-Cl 3), (Cl 2), Cl 3 12 1.28 Al 1-Cl 2, (Al 1-Cl 4), (Cl 2), Cl 4 13 0.70 (Al 1-Cl 2), (Al 1-Cl 3), Al 1, Cl 3 14 0.70 (Al 1-Cl 2), (Al 1-Cl 4), Al 1, Cl 4 15 0.69 (Al 1-Cl 2), (Al 1-Cl 5), Al 1, Cl 2 16 0.54 (Al 1-Cl 3), (Al 1-Cl 4), Al 1, Cl 4 17 0.54 (Al 1-Cl 3), (Al 1-Cl 4), Al 1, Cl 3 18 0.44 (Al 1-Cl 2), (Al 1-Cl 3), Al 1, Cl 2 19 0.44 (Al 1-Cl 2), (Al 1-Cl 4), Al 1, Cl 2 20-22 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Al t 0.0406 0.9920 1.0157 1.0157 0.8955 0.0000 c --- 0.3080 0.3249 0.3249 0.1053 0.0000 i --- 0.6840 0.6908 0.6908 0.7902 0.0000 2. Cl t 0.9920 2.9667 0.0000 0.0000 0.0137 0.0135 c 0.3080 --- 0.0000 0.0000 0.0002 0.0003 i 0.6840 --- 0.0000 0.0000 0.0135 0.0132 3. Cl t 1.0157 0.0000 2.9745 0.0000 0.0000 0.0000 c 0.3249 0.0000 --- 0.0000 0.0000 0.0000 i 0.6908 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 1.0157 0.0000 0.0000 2.9745 0.0000 0.0000 c 0.3249 0.0000 0.0000 --- 0.0000 0.0000 i 0.6908 0.0000 0.0000 --- 0.0000 0.0000 5. Cl t 0.8955 0.0137 0.0000 0.0000 2.1112 0.9727 c 0.1053 0.0002 0.0000 0.0000 --- 0.9098 i 0.7902 0.0135 0.0000 0.0000 --- 0.0629 6. Cl t 0.0000 0.0135 0.0000 0.0000 0.9727 3.0137 c 0.0000 0.0003 0.0000 0.0000 0.9098 --- i 0.0000 0.0132 0.0000 0.0000 0.0629 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Al 3.9188 1.0630 2.8558 2. Cl 1.0192 0.3085 0.7107 3. Cl 1.0157 0.3249 0.6908 4. Cl 1.0157 0.3249 0.6908 5. Cl 1.8819 1.0154 0.8665 6. Cl 0.9863 0.9101 0.0761 $NRTSTR STR ! Wgt = 75.28% LONE 2 3 3 3 4 3 5 2 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 5 6 END END $END Maximum scratch memory used by NBO was 1903006 words (14.52 MB) Maximum scratch memory used by G09NBO was 74288 words (0.57 MB) Read Unf file /scratch/webmo-13362/323256/Gau-12373.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title AlCl5 EAS electrophile NAtoms= 6 NBasis= 114 NBsUse= 114 ICharg= 0 Multip= 1 NE= 98 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -2543.58882821 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Al1Cl5\BESSELMAN\29-Dec-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ AlCl5 EAS electrophile\\0,1\Al\Cl,1,2.116398006\Cl,1,2.098366423,2,118 .9423148\Cl,1,2.098366423,2,118.9423148,3,159.6051531,0\Cl,1,2.6111505 24,2,83.57017385,3,-100.1974235,0\Cl,5,2.057182835,1,113.5878284,2,180 .,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2543.5888282\RMSD=3.471e- 09\Dipole=-0.175339,0.9747448,-0.1085962\Quadrupole=-2.812315,3.759658 3,-0.9473433,-1.2217111,0.3106336,-1.7268746\PG=CS [SG(Al1Cl3),X(Cl2)] \\@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 29 12:46:45 2018.