Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379123/Gau-29755.inp" -scrdir="/scratch/webmo-13362/379123/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29756. 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 21-May-2019 ****************************************** ------------------------------------------------------------------ #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; -------------------------- AlCl3 aluminum trichloride -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 2.08719 B2 2.08719 B3 2.08719 A1 119.99999 A2 119.99999 D1 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 2.087190 3 17 0 1.807560 0.000000 -1.043595 4 17 0 -1.807560 0.000000 -1.043595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087190 0.000000 3 Cl 2.087190 3.615119 0.000000 4 Cl 2.087190 3.615119 3.615120 0.000000 Stoichiometry AlCl3 Framework group D3H[O(Al),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard 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 2.087190 0.000000 3 17 0 1.807560 -1.043595 0.000000 4 17 0 -1.807560 -1.043595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2116713 2.2116713 1.1058356 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 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 295.0046966405 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 76 RedAO= T EigKep= 1.91D-02 NBF= 34 7 22 13 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 34 7 22 13 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 (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (A1') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=5463247. 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) = -1623.23326641 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (A1') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.55799-101.55799-101.55799 -56.15741 -9.47659 Alpha occ. eigenvalues -- -9.47659 -9.47658 -7.23696 -7.23696 -7.23694 Alpha occ. eigenvalues -- -7.23267 -7.23265 -7.23265 -7.23182 -7.23182 Alpha occ. eigenvalues -- -7.23182 -4.23851 -2.79474 -2.79023 -2.79023 Alpha occ. eigenvalues -- -0.84829 -0.83208 -0.83208 -0.47235 -0.40831 Alpha occ. eigenvalues -- -0.40831 -0.37325 -0.35651 -0.35651 -0.35022 Alpha occ. eigenvalues -- -0.35022 -0.33326 Alpha virt. eigenvalues -- -0.06554 -0.05440 0.05248 0.05248 0.09228 Alpha virt. eigenvalues -- 0.14346 0.17340 0.17340 0.32920 0.32920 Alpha virt. eigenvalues -- 0.34548 0.36457 0.36457 0.44035 0.44035 Alpha virt. eigenvalues -- 0.45520 0.45520 0.51239 0.53153 0.53584 Alpha virt. eigenvalues -- 0.57001 0.60860 0.60860 0.62577 0.62577 Alpha virt. eigenvalues -- 0.83307 0.84802 0.84802 0.84885 0.85052 Alpha virt. eigenvalues -- 0.85052 0.85970 0.89020 0.95701 0.95701 Alpha virt. eigenvalues -- 1.01228 1.01228 1.16140 1.27972 1.27972 Alpha virt. eigenvalues -- 2.05914 4.23555 4.24407 4.24407 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -101.55799-101.55799-101.55799 -56.15741 -9.47659 1 1 Al 1S 0.00000 0.00000 0.00000 0.99681 0.00000 2 2S -0.00003 0.00000 0.00000 0.01259 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00009 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 0.00025 0.00000 0.00000 -0.02707 0.00000 7 3PX 0.00000 0.00000 0.00010 0.00000 0.00067 8 3PY 0.00000 0.00010 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00035 0.00000 0.00000 0.00325 0.00000 11 4PX 0.00000 0.00000 -0.00023 0.00000 0.00512 12 4PY 0.00000 -0.00023 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00005 -0.00006 0.00000 0.00919 0.00000 15 5YY -0.00005 0.00006 0.00000 0.00919 0.00000 16 5ZZ -0.00010 0.00000 0.00000 0.00953 0.00000 17 5XY 0.00000 0.00000 -0.00007 0.00000 0.00052 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.57504 0.81323 0.00000 0.00000 0.00000 21 2S 0.00875 0.01237 0.00000 -0.00001 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 23 2PY -0.00002 -0.00004 0.00000 -0.00004 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.01216 -0.01718 0.00000 0.00021 0.00000 26 3PX 0.00000 0.00000 -0.00001 0.00000 0.00037 27 3PY 0.00002 0.00006 0.00000 0.00017 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00102 0.00148 0.00000 0.00062 0.00000 30 4PX 0.00000 0.00000 0.00004 0.00000 -0.00153 31 4PY -0.00003 -0.00005 0.00000 -0.00075 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00436 0.00615 0.00000 -0.00004 0.00000 34 5YY 0.00435 0.00612 0.00000 -0.00026 0.00000 35 5ZZ 0.00436 0.00614 0.00000 -0.00004 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00015 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.57504 -0.40661 0.70428 0.00000 -0.20126 40 2S 0.00875 -0.00619 0.01072 -0.00001 0.72296 41 2PX -0.00002 0.00002 -0.00003 -0.00003 -0.00239 42 2PY 0.00001 -0.00001 0.00002 0.00002 0.00134 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.01216 0.00859 -0.01488 0.00021 0.05329 45 3PX 0.00002 -0.00003 0.00004 0.00015 -0.00070 46 3PY -0.00001 0.00001 -0.00003 -0.00009 0.00062 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00102 -0.00074 0.00129 0.00062 -0.01322 49 4PX -0.00003 0.00004 -0.00003 -0.00065 0.00121 50 4PY 0.00002 0.00002 0.00004 0.00037 -0.00158 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX 0.00435 -0.00306 0.00530 -0.00021 -0.01115 53 5YY 0.00436 -0.00307 0.00532 -0.00010 -0.01141 54 5ZZ 0.00436 -0.00307 0.00532 -0.00004 -0.01137 55 5XY 0.00000 -0.00001 0.00001 0.00011 -0.00010 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.57504 -0.40661 -0.70428 0.00000 0.20126 59 2S 0.00875 -0.00619 -0.01072 -0.00001 -0.72296 60 2PX 0.00002 -0.00002 -0.00003 0.00003 -0.00239 61 2PY 0.00001 -0.00001 -0.00002 0.00002 -0.00134 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.01216 0.00859 0.01488 0.00021 -0.05329 64 3PX -0.00002 0.00003 0.00004 -0.00015 -0.00070 65 3PY -0.00001 0.00001 0.00003 -0.00009 -0.00062 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00102 -0.00074 -0.00129 0.00062 0.01322 68 4PX 0.00003 -0.00004 -0.00003 0.00065 0.00121 69 4PY 0.00002 0.00002 -0.00004 0.00037 0.00158 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00435 -0.00306 -0.00530 -0.00021 0.01115 72 5YY 0.00436 -0.00307 -0.00532 -0.00010 0.01141 73 5ZZ 0.00436 -0.00307 -0.00532 -0.00004 0.01137 74 5XY 0.00000 0.00001 0.00001 -0.00011 -0.00010 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -9.47659 -9.47658 -7.23696 -7.23696 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59 2S 1.98824 60 2PX 1.99048 61 2PY 1.99141 62 2PZ 1.99166 63 3S 1.46029 64 3PX 1.15727 65 3PY 1.23880 66 3PZ 1.24288 67 4S 0.52894 68 4PX 0.43300 69 4PY 0.56219 70 4PZ 0.64187 71 5XX -0.00417 72 5YY -0.01670 73 5ZZ -0.01961 74 5XY 0.00460 75 5XZ 0.00164 76 5YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257691 0.388777 0.388777 0.388777 2 Cl 0.388777 16.843115 -0.019950 -0.019950 3 Cl 0.388777 -0.019950 16.843115 -0.019950 4 Cl 0.388777 -0.019950 -0.019950 16.843115 Mulliken charges: 1 1 Al 0.575977 2 Cl -0.191992 3 Cl -0.191992 4 Cl -0.191992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.575977 2 Cl -0.191992 3 Cl -0.191992 4 Cl -0.191992 Electronic spatial extent (au): = 908.1088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8327 YY= -53.8327 ZZ= -46.6227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4033 YY= -2.4033 ZZ= 4.8067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6874 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.6874 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.4571 YYYY= -555.4571 ZZZZ= -54.7444 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.1524 XXZZ= -103.8125 YYZZ= -103.8125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.950046966405D+02 E-N=-4.449485540617D+03 KE= 1.618090917165D+03 Symmetry A1 KE= 9.821165661807D+02 Symmetry A2 KE= 4.563416581902D+01 Symmetry B1 KE= 4.799557568970D+02 Symmetry B2 KE= 1.103844282682D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.557989 136.906689 2 (E')--O -101.557988 136.906866 3 (E')--O -101.557988 136.906866 4 (A1')--O -56.157413 79.151375 5 (E')--O -9.476595 21.544097 6 (E')--O -9.476595 21.544097 7 (A1')--O -9.476579 21.544897 8 (E')--O -7.236964 20.536643 9 (E')--O -7.236964 20.536643 10 (A1')--O -7.236938 20.540781 11 (A2")--O -7.232675 20.547756 12 (E")--O -7.232651 20.551936 13 (E")--O -7.232651 20.551936 14 (E')--O -7.231823 20.549685 15 (E')--O -7.231823 20.549685 16 (A2')--O -7.231822 20.549826 17 (A1')--O -4.238511 10.773044 18 (A2")--O -2.794739 9.823577 19 (E')--O -2.790227 9.804512 20 (E')--O -2.790227 9.804512 21 (A1')--O -0.848294 2.960237 22 (E')--O -0.832085 3.148914 23 (E')--O -0.832085 3.148914 24 (A1')--O -0.472348 2.175035 25 (E')--O -0.408307 2.280997 26 (E')--O -0.408307 2.280997 27 (A2")--O -0.373249 2.003799 28 (E')--O -0.356507 2.234510 29 (E')--O -0.356507 2.234510 30 (E")--O -0.350221 2.265146 31 (E")--O -0.350221 2.265146 32 (A2')--O -0.333261 2.421827 33 (A1')--V -0.065536 1.840580 34 (A2")--V -0.054397 1.317049 35 (E')--V 0.052476 1.103256 36 (E')--V 0.052476 1.103256 37 (A1')--V 0.092285 1.279522 38 (A2")--V 0.143461 0.919031 39 (E')--V 0.173405 1.652125 40 (E')--V 0.173405 1.652125 41 (E')--V 0.329198 1.736429 42 (E')--V 0.329198 1.736429 43 (A1')--V 0.345481 1.851655 44 (E")--V 0.364565 1.714873 45 (E")--V 0.364565 1.714873 46 (E')--V 0.440349 2.283647 47 (E')--V 0.440349 2.283647 48 (E")--V 0.455203 2.382352 49 (E")--V 0.455203 2.382352 50 (A2')--V 0.512389 2.796486 51 (A2")--V 0.531526 2.753537 52 (A1')--V 0.535839 2.544796 53 (A1')--V 0.570006 2.000450 54 (E')--V 0.608600 2.833120 55 (E')--V 0.608600 2.833120 56 (E')--V 0.625773 2.937783 57 (E')--V 0.625773 2.937783 58 (A2')--V 0.833074 2.650927 59 (E")--V 0.848019 2.625921 60 (E")--V 0.848019 2.625921 61 (A1")--V 0.848851 2.625006 62 (E')--V 0.850518 2.631058 63 (E')--V 0.850518 2.631058 64 (A1')--V 0.859701 2.639610 65 (A2")--V 0.890201 2.724046 66 (E")--V 0.957007 2.636025 67 (E")--V 0.957007 2.636025 68 (E')--V 1.012283 2.851448 69 (E')--V 1.012283 2.851448 70 (A1')--V 1.161405 3.133338 71 (E')--V 1.279718 3.202504 72 (E')--V 1.279718 3.202504 73 (A1')--V 2.059142 6.131802 74 (A1')--V 4.235551 14.927391 75 (E')--V 4.244072 14.849419 76 (E')--V 4.244072 14.849419 Total kinetic energy from orbitals= 1.618090917165D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379123/Gau-29756.EIn" output file "/scratch/webmo-13362/379123/Gau-29756.EOu" message file "/scratch/webmo-13362/379123/Gau-29756.EMs" fchk file "/scratch/webmo-13362/379123/Gau-29756.EFC" mat. el file "/scratch/webmo-13362/379123/Gau-29756.EUF" Writing Wrt12E file "/scratch/webmo-13362/379123/Gau-29756.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 2926 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: AlCl3 aluminum trichloride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Al 1 s Cor( 1s) 2.00000 -52.82490 2 Al 1 s Cor( 2s) 1.99999 -7.57094 3 Al 1 s Val( 3s) 0.58606 -0.18182 4 Al 1 s Ryd( 4s) 0.00022 1.55762 5 Al 1 s Ryd( 5s) 0.00000 0.49230 6 Al 1 px Cor( 2p) 1.99996 -2.79017 7 Al 1 px Val( 3p) 0.30689 0.04005 8 Al 1 px Ryd( 4p) 0.00450 0.16218 9 Al 1 py Cor( 2p) 1.99996 -2.79017 10 Al 1 py Val( 3p) 0.30689 0.04005 11 Al 1 py Ryd( 4p) 0.00450 0.16218 12 Al 1 pz Cor( 2p) 2.00000 -2.79474 13 Al 1 pz Val( 3p) 0.23784 -0.07163 14 Al 1 pz Ryd( 4p) 0.00088 0.13672 15 Al 1 dxy Ryd( 3d) 0.01744 0.60078 16 Al 1 dxz Ryd( 3d) 0.00799 0.44258 17 Al 1 dyz Ryd( 3d) 0.00799 0.44258 18 Al 1 dx2y2 Ryd( 3d) 0.01744 0.60078 19 Al 1 dz2 Ryd( 3d) 0.00361 0.51698 20 Cl 2 s Cor( 1s) 2.00000 -101.36579 21 Cl 2 s Cor( 2s) 1.99999 -9.66817 22 Cl 2 s Val( 3s) 1.91153 -0.77955 23 Cl 2 s Ryd( 4s) 0.00085 0.70174 24 Cl 2 s Ryd( 5s) 0.00000 4.23769 25 Cl 2 px Cor( 2p) 1.99999 -7.23176 26 Cl 2 px Val( 3p) 1.94526 -0.33966 27 Cl 2 px Ryd( 4p) 0.00036 0.49923 28 Cl 2 py Cor( 2p) 1.99999 -7.23689 29 Cl 2 py Val( 3p) 1.71971 -0.35822 30 Cl 2 py Ryd( 4p) 0.00085 0.45320 31 Cl 2 pz Cor( 2p) 2.00000 -7.23261 32 Cl 2 pz Val( 3p) 1.91321 -0.34243 33 Cl 2 pz Ryd( 4p) 0.00040 0.47816 34 Cl 2 dxy Ryd( 3d) 0.00142 0.88241 35 Cl 2 dxz Ryd( 3d) 0.00001 0.85012 36 Cl 2 dyz Ryd( 3d) 0.00148 0.87586 37 Cl 2 dx2y2 Ryd( 3d) 0.00323 0.98603 38 Cl 2 dz2 Ryd( 3d) 0.00099 0.89410 39 Cl 3 s Cor( 1s) 2.00000 -101.36579 40 Cl 3 s Cor( 2s) 1.99999 -9.66817 41 Cl 3 s Val( 3s) 1.91153 -0.77955 42 Cl 3 s Ryd( 4s) 0.00085 0.70174 43 Cl 3 s Ryd( 5s) 0.00000 4.23769 44 Cl 3 px Cor( 2p) 1.99999 -7.23561 45 Cl 3 px Val( 3p) 1.77610 -0.35358 46 Cl 3 px Ryd( 4p) 0.00073 0.46471 47 Cl 3 py Cor( 2p) 1.99999 -7.23304 48 Cl 3 py Val( 3p) 1.88887 -0.34430 49 Cl 3 py Ryd( 4p) 0.00048 0.48772 50 Cl 3 pz Cor( 2p) 2.00000 -7.23261 51 Cl 3 pz Val( 3p) 1.91321 -0.34243 52 Cl 3 pz Ryd( 4p) 0.00040 0.47816 53 Cl 3 dxy Ryd( 3d) 0.00278 0.96013 54 Cl 3 dxz Ryd( 3d) 0.00111 0.86942 55 Cl 3 dyz Ryd( 3d) 0.00038 0.85656 56 Cl 3 dx2y2 Ryd( 3d) 0.00188 0.90831 57 Cl 3 dz2 Ryd( 3d) 0.00099 0.89410 58 Cl 4 s Cor( 1s) 2.00000 -101.36579 59 Cl 4 s Cor( 2s) 1.99999 -9.66817 60 Cl 4 s Val( 3s) 1.91153 -0.77955 61 Cl 4 s Ryd( 4s) 0.00085 0.70174 62 Cl 4 s Ryd( 5s) 0.00000 4.23769 63 Cl 4 px Cor( 2p) 1.99999 -7.23561 64 Cl 4 px Val( 3p) 1.77610 -0.35358 65 Cl 4 px Ryd( 4p) 0.00073 0.46471 66 Cl 4 py Cor( 2p) 1.99999 -7.23304 67 Cl 4 py Val( 3p) 1.88887 -0.34430 68 Cl 4 py Ryd( 4p) 0.00048 0.48772 69 Cl 4 pz Cor( 2p) 2.00000 -7.23261 70 Cl 4 pz Val( 3p) 1.91321 -0.34243 71 Cl 4 pz Ryd( 4p) 0.00040 0.47816 72 Cl 4 dxy Ryd( 3d) 0.00278 0.96013 73 Cl 4 dxz Ryd( 3d) 0.00111 0.86942 74 Cl 4 dyz Ryd( 3d) 0.00038 0.85656 75 Cl 4 dx2y2 Ryd( 3d) 0.00188 0.90831 76 Cl 4 dz2 Ryd( 3d) 0.00099 0.89410 Population inversion found on atom Al 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Al 1 1.49783 9.99990 1.43768 0.06459 11.50217 Cl 2 -0.49928 9.99997 7.48971 0.00959 17.49928 Cl 3 -0.49928 9.99997 7.48971 0.00959 17.49928 Cl 4 -0.49928 9.99997 7.48971 0.00959 17.49928 ==================================================================== * Total * 0.00000 39.99981 23.90682 0.09337 64.00000 Natural Population --------------------------------------------------------- Core 39.99981 ( 99.9995% of 40) Valence 23.90682 ( 99.6118% of 24) Natural Minimal Basis 63.90663 ( 99.8541% of 64) Natural Rydberg Basis 0.09337 ( 0.1459% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3s( 0.59)3p( 0.85)3d( 0.05)4p( 0.01) Cl 2 [core]3s( 1.91)3p( 5.58)3d( 0.01) Cl 3 [core]3s( 1.91)3p( 5.58)3d( 0.01) Cl 4 [core]3s( 1.91)3p( 5.58)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 63.49173 0.50827 20 3 0 9 0 1 2 2 1.64 62.49473 1.50527 20 0 0 12 0 4 3 2 1.90 63.49173 0.50827 20 3 0 9 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 39.99981 (100.000% of 40) Valence Lewis 23.49192 ( 97.883% of 24) ================== ============================= Total Lewis 63.49173 ( 99.206% of 64) ----------------------------------------------------- Valence non-Lewis 0.43962 ( 0.687% of 64) Rydberg non-Lewis 0.06865 ( 0.107% of 64) ================== ============================= Total non-Lewis 0.50827 ( 0.794% of 64) ------------------------------------------------------- (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. (1.99999) 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. (1.99996) 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. (2.00000) 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. (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)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (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. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (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 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. (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 21. (1.98867) LP ( 1)Cl 2 s( 77.48%)p 0.29( 22.52%)d 0.00( 0.01%) 0.0000 0.0000 0.8802 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.4744 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0051 22. (1.94668) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0000 0.0000 23. (1.91487) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0105 0.0000 0.0000 -0.0275 0.0000 0.0000 24. (1.98867) LP ( 1)Cl 3 s( 77.48%)p 0.29( 22.52%)d 0.00( 0.01%) 0.0000 0.0000 0.8802 0.0070 0.0000 0.0000 0.4109 -0.0068 0.0000 -0.2372 0.0039 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0039 0.0051 25. (1.94668) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4998 0.0043 0.0000 0.8657 0.0074 0.0000 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0222 0.0000 26. (1.91487) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0105 0.0000 -0.0238 0.0138 0.0000 0.0000 27. (1.98867) LP ( 1)Cl 4 s( 77.48%)p 0.29( 22.52%)d 0.00( 0.01%) 0.0000 0.0000 0.8802 0.0070 0.0000 0.0000 -0.4109 0.0068 0.0000 -0.2372 0.0039 0.0000 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0039 0.0051 28. (1.94668) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0043 0.0000 0.8657 0.0074 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0222 0.0000 29. (1.91487) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0105 0.0000 0.0238 0.0138 0.0000 0.0000 30. (1.98041) BD ( 1)Al 1-Cl 2 ( 17.37%) 0.4168*Al 1 s( 33.13%)p 1.94( 64.23%)d 0.08( 2.64%) 0.0000 0.0000 0.5756 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.7991 -0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1561 -0.0454 ( 82.63%) 0.9090*Cl 2 s( 22.53%)p 3.43( 77.22%)d 0.01( 0.25%) 0.0000 0.0000 0.4744 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8785 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0435 -0.0239 31. (1.98041) BD ( 1)Al 1-Cl 3 ( 17.37%) 0.4168*Al 1 s( 33.13%)p 1.94( 64.23%)d 0.08( 2.64%) 0.0000 0.0000 0.5756 -0.0013 0.0000 0.0000 0.6920 -0.0531 0.0000 -0.3995 0.0306 0.0000 0.0000 0.0000 -0.1352 0.0000 0.0000 0.0781 -0.0454 ( 82.63%) 0.9090*Cl 3 s( 22.53%)p 3.43( 77.22%)d 0.01( 0.25%) 0.0000 0.0000 0.4744 -0.0164 0.0000 0.0000 -0.7608 0.0180 0.0000 0.4393 -0.0104 0.0000 0.0000 0.0000 -0.0377 0.0000 0.0000 0.0218 -0.0239 32. (1.98041) BD ( 1)Al 1-Cl 4 ( 17.37%) 0.4168*Al 1 s( 33.13%)p 1.94( 64.23%)d 0.08( 2.64%) 0.0000 0.0000 0.5756 -0.0013 0.0000 0.0000 -0.6920 0.0531 0.0000 -0.3995 0.0306 0.0000 0.0000 0.0000 0.1352 0.0000 0.0000 0.0781 -0.0454 ( 82.63%) 0.9090*Cl 4 s( 22.53%)p 3.43( 77.22%)d 0.01( 0.25%) 0.0000 0.0000 0.4744 -0.0164 0.0000 0.0000 0.7608 -0.0180 0.0000 0.4393 -0.0104 0.0000 0.0000 0.0000 0.0377 0.0000 0.0000 0.0218 -0.0239 ---------------- non-Lewis ---------------------------------------------------- 33. (0.23871) LV ( 1)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 0.0000 0.9982 0.0605 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.06697) BD*( 1)Al 1-Cl 2 ( 82.63%) 0.9090*Al 1 s( 33.13%)p 1.94( 64.23%)d 0.08( 2.64%) 0.0000 0.0000 0.5756 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.7991 -0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1561 -0.0454 ( 17.37%) -0.4168*Cl 2 s( 22.53%)p 3.43( 77.22%)d 0.01( 0.25%) 0.0000 0.0000 0.4744 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8785 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0435 -0.0239 35. (0.06697) BD*( 1)Al 1-Cl 3 ( 82.63%) 0.9090*Al 1 s( 33.13%)p 1.94( 64.23%)d 0.08( 2.64%) 0.0000 0.0000 0.5756 -0.0013 0.0000 0.0000 0.6920 -0.0531 0.0000 -0.3995 0.0306 0.0000 0.0000 0.0000 -0.1352 0.0000 0.0000 0.0781 -0.0454 ( 17.37%) -0.4168*Cl 3 s( 22.53%)p 3.43( 77.22%)d 0.01( 0.25%) 0.0000 0.0000 0.4744 -0.0164 0.0000 0.0000 -0.7608 0.0180 0.0000 0.4393 -0.0104 0.0000 0.0000 0.0000 -0.0377 0.0000 0.0000 0.0218 -0.0239 36. (0.06697) BD*( 1)Al 1-Cl 4 ( 82.63%) 0.9090*Al 1 s( 33.13%)p 1.94( 64.23%)d 0.08( 2.64%) 0.0000 0.0000 0.5756 -0.0013 0.0000 0.0000 -0.6920 0.0531 0.0000 -0.3995 0.0306 0.0000 0.0000 0.0000 0.1352 0.0000 0.0000 0.0781 -0.0454 ( 17.37%) -0.4168*Cl 4 s( 22.53%)p 3.43( 77.22%)d 0.01( 0.25%) 0.0000 0.0000 0.4744 -0.0164 0.0000 0.0000 0.7608 -0.0180 0.0000 0.4393 -0.0104 0.0000 0.0000 0.0000 0.0377 0.0000 0.0000 0.0218 -0.0239 37. (0.02301) RY ( 1)Al 1 s( 0.00%)p 1.00( 19.39%)d 4.16( 80.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2053 0.3896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8978 0.0000 0.0000 0.0000 0.0000 38. (0.02301) RY ( 2)Al 1 s( 0.00%)p 1.00( 19.39%)d 4.16( 80.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2053 0.3896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8978 0.0000 39. (0.00799) RY ( 3)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 40. (0.00799) RY ( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 41. (0.00169) RY ( 5)Al 1 s( 0.00%)p 1.00( 84.27%)d 0.19( 15.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.9179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3967 0.0000 42. (0.00169) RY ( 6)Al 1 s( 0.00%)p 1.00( 84.27%)d 0.19( 15.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.9179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3967 0.0000 0.0000 0.0000 0.0000 43. (0.00025) RY ( 7)Al 1 s( 89.81%)p 0.00( 0.00%)d 0.11( 10.19%) 0.0000 0.0000 0.0273 0.9473 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3192 44. (0.00001) RY ( 8)Al 1 s( 0.00%)p 1.00(100.00%) 45. (0.00001) RY ( 9)Al 1 s( 17.84%)p 0.00( 0.00%)d 4.61( 82.16%) 46. (0.00000) RY (10)Al 1 s( 92.97%)p 0.00( 0.00%)d 0.08( 7.03%) 47. (0.00037) RY ( 1)Cl 2 s( 91.64%)p 0.05( 4.88%)d 0.04( 3.48%) 0.0000 0.0000 0.0042 0.9573 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.2191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0581 0.1772 48. (0.00029) RY ( 2)Cl 2 s( 0.00%)p 1.00( 65.99%)d 0.52( 34.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.8123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5832 0.0000 0.0000 0.0000 0.0000 49. (0.00022) RY ( 3)Cl 2 s( 0.00%)p 1.00( 86.72%)d 0.15( 13.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9312 0.0000 0.0000 0.3645 0.0000 0.0000 50. (0.00007) RY ( 4)Cl 2 s( 0.00%)p 1.00( 34.08%)d 1.93( 65.92%) 51. (0.00004) RY ( 5)Cl 2 s( 7.39%)p 9.60( 70.95%)d 2.93( 21.65%) 52. (0.00001) RY ( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY ( 7)Cl 2 s( 93.30%)p 0.02( 2.11%)d 0.05( 4.58%) 54. (0.00000) RY ( 8)Cl 2 s( 0.94%)p 0.53( 0.50%)d99.99( 98.56%) 55. (0.00000) RY ( 9)Cl 2 s( 0.00%)p 1.00( 13.36%)d 6.48( 86.64%) 56. (0.00000) RY (10)Cl 2 s( 6.71%)p 3.25( 21.81%)d10.65( 71.48%) 57. (0.00037) RY ( 1)Cl 3 s( 91.64%)p 0.05( 4.88%)d 0.04( 3.48%) 0.0000 0.0000 0.0042 0.9573 -0.0004 0.0000 -0.0247 -0.1897 0.0000 0.0142 0.1095 0.0000 0.0000 0.0000 0.0503 0.0000 0.0000 -0.0290 0.1772 58. (0.00029) RY ( 2)Cl 3 s( 0.00%)p 1.00( 65.99%)d 0.52( 34.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.4061 0.0000 0.0069 0.7035 0.0000 0.0000 0.0000 0.2916 0.0000 0.0000 0.5051 0.0000 59. (0.00022) RY ( 3)Cl 3 s( 0.00%)p 1.00( 86.72%)d 0.15( 13.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9312 0.0000 0.3156 -0.1822 0.0000 0.0000 60. (0.00007) RY ( 4)Cl 3 s( 0.00%)p 1.00( 34.08%)d 1.93( 65.92%) 61. (0.00004) RY ( 5)Cl 3 s( 7.39%)p 9.60( 70.95%)d 2.93( 21.65%) 62. (0.00001) RY ( 6)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00000) RY ( 7)Cl 3 s( 93.30%)p 0.02( 2.11%)d 0.05( 4.58%) 64. (0.00000) RY ( 8)Cl 3 s( 0.94%)p 0.53( 0.50%)d99.99( 98.56%) 65. (0.00000) RY ( 9)Cl 3 s( 0.00%)p 1.00( 13.36%)d 6.48( 86.64%) 66. (0.00000) RY (10)Cl 3 s( 6.71%)p 3.25( 21.81%)d10.65( 71.48%) 67. (0.00037) RY ( 1)Cl 4 s( 91.64%)p 0.05( 4.88%)d 0.04( 3.48%) 0.0000 0.0000 0.0042 0.9573 -0.0004 0.0000 0.0247 0.1897 0.0000 0.0142 0.1095 0.0000 0.0000 0.0000 -0.0503 0.0000 0.0000 -0.0290 0.1772 68. (0.00029) RY ( 2)Cl 4 s( 0.00%)p 1.00( 65.99%)d 0.52( 34.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.4061 0.0000 0.0069 0.7035 0.0000 0.0000 0.0000 -0.2916 0.0000 0.0000 0.5051 0.0000 69. (0.00022) RY ( 3)Cl 4 s( 0.00%)p 1.00( 86.72%)d 0.15( 13.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9312 0.0000 -0.3156 -0.1822 0.0000 0.0000 70. (0.00007) RY ( 4)Cl 4 s( 0.00%)p 1.00( 34.08%)d 1.93( 65.92%) 71. (0.00004) RY ( 5)Cl 4 s( 7.39%)p 9.60( 70.95%)d 2.93( 21.65%) 72. (0.00001) RY ( 6)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 73. (0.00000) RY ( 7)Cl 4 s( 93.30%)p 0.02( 2.11%)d 0.05( 4.58%) 74. (0.00000) RY ( 8)Cl 4 s( 0.94%)p 0.53( 0.50%)d99.99( 98.56%) 75. (0.00000) RY ( 9)Cl 4 s( 0.00%)p 1.00( 13.36%)d 6.48( 86.64%) 76. (0.00000) RY (10)Cl 4 s( 6.71%)p 3.25( 21.81%)d10.65( 71.48%) 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 =============================================================================== 22. LP ( 2)Cl 2 -- -- 90.0 356.4 -- -- -- -- 23. LP ( 3)Cl 2 -- -- 4.0 270.0 -- -- -- -- 25. LP ( 2)Cl 3 -- -- 90.0 63.6 -- -- -- -- 26. LP ( 3)Cl 3 -- -- 4.0 150.0 -- -- -- -- 28. LP ( 2)Cl 4 -- -- 90.0 303.6 -- -- -- -- 29. LP ( 3)Cl 4 -- -- 4.0 30.0 -- -- -- -- 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 21. LP ( 1)Cl 2 35. BD*( 1)Al 1-Cl 3 0.53 0.82 0.019 21. LP ( 1)Cl 2 36. BD*( 1)Al 1-Cl 4 0.53 0.82 0.019 22. LP ( 2)Cl 2 35. BD*( 1)Al 1-Cl 3 5.01 0.47 0.043 22. LP ( 2)Cl 2 36. BD*( 1)Al 1-Cl 4 5.01 0.47 0.043 22. LP ( 2)Cl 2 37. RY ( 1)Al 1 2.73 0.83 0.043 22. LP ( 2)Cl 2 42. RY ( 6)Al 1 0.64 0.55 0.017 23. LP ( 3)Cl 2 33. LV ( 1)Al 1 18.39 0.27 0.062 23. LP ( 3)Cl 2 39. RY ( 3)Al 1 2.70 0.79 0.041 24. LP ( 1)Cl 3 34. BD*( 1)Al 1-Cl 2 0.53 0.82 0.019 24. LP ( 1)Cl 3 36. BD*( 1)Al 1-Cl 4 0.53 0.82 0.019 25. LP ( 2)Cl 3 34. BD*( 1)Al 1-Cl 2 5.01 0.47 0.043 25. LP ( 2)Cl 3 36. BD*( 1)Al 1-Cl 4 5.01 0.47 0.043 25. LP ( 2)Cl 3 37. RY ( 1)Al 1 0.68 0.83 0.021 25. LP ( 2)Cl 3 38. RY ( 2)Al 1 2.05 0.83 0.037 26. LP ( 3)Cl 3 33. LV ( 1)Al 1 18.39 0.27 0.062 26. LP ( 3)Cl 3 39. RY ( 3)Al 1 0.67 0.79 0.021 26. LP ( 3)Cl 3 40. RY ( 4)Al 1 2.02 0.79 0.036 27. LP ( 1)Cl 4 34. BD*( 1)Al 1-Cl 2 0.53 0.82 0.019 27. LP ( 1)Cl 4 35. BD*( 1)Al 1-Cl 3 0.53 0.82 0.019 28. LP ( 2)Cl 4 34. BD*( 1)Al 1-Cl 2 5.01 0.47 0.043 28. LP ( 2)Cl 4 35. BD*( 1)Al 1-Cl 3 5.01 0.47 0.043 28. LP ( 2)Cl 4 37. RY ( 1)Al 1 0.68 0.83 0.021 28. LP ( 2)Cl 4 38. RY ( 2)Al 1 2.05 0.83 0.037 29. LP ( 3)Cl 4 33. LV ( 1)Al 1 18.39 0.27 0.062 29. LP ( 3)Cl 4 39. RY ( 3)Al 1 0.67 0.79 0.021 29. LP ( 3)Cl 4 40. RY ( 4)Al 1 2.02 0.79 0.036 30. BD ( 1)Al 1-Cl 2 35. BD*( 1)Al 1-Cl 3 2.47 0.71 0.037 30. BD ( 1)Al 1-Cl 2 36. BD*( 1)Al 1-Cl 4 2.47 0.71 0.037 31. BD ( 1)Al 1-Cl 3 34. BD*( 1)Al 1-Cl 2 2.47 0.71 0.037 31. BD ( 1)Al 1-Cl 3 36. BD*( 1)Al 1-Cl 4 2.47 0.71 0.037 32. BD ( 1)Al 1-Cl 4 34. BD*( 1)Al 1-Cl 2 2.47 0.71 0.037 32. BD ( 1)Al 1-Cl 4 35. BD*( 1)Al 1-Cl 3 2.47 0.71 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (AlCl3) ------ Lewis -------------------------------------- 1. CR ( 1)Al 1 2.00000 -52.82490 2. CR ( 2)Al 1 1.99999 -7.57094 3. CR ( 3)Al 1 1.99996 -2.79017 4. CR ( 4)Al 1 1.99996 -2.79017 5. CR ( 5)Al 1 2.00000 -2.79474 6. CR ( 1)Cl 2 2.00000 -101.36579 7. CR ( 2)Cl 2 1.99999 -9.66817 8. CR ( 3)Cl 2 1.99999 -7.23176 9. CR ( 4)Cl 2 1.99999 -7.23689 10. CR ( 5)Cl 2 2.00000 -7.23261 11. CR ( 1)Cl 3 2.00000 -101.36579 12. CR ( 2)Cl 3 1.99999 -9.66817 13. CR ( 3)Cl 3 1.99999 -7.23561 14. CR ( 4)Cl 3 1.99999 -7.23304 15. CR ( 5)Cl 3 2.00000 -7.23261 16. CR ( 1)Cl 4 2.00000 -101.36579 17. CR ( 2)Cl 4 1.99999 -9.66817 18. CR ( 3)Cl 4 1.99999 -7.23561 19. CR ( 4)Cl 4 1.99999 -7.23304 20. CR ( 5)Cl 4 2.00000 -7.23261 21. LP ( 1)Cl 2 1.98867 -0.68286 35(v),36(v) 22. LP ( 2)Cl 2 1.94668 -0.33968 35(v),36(v),37(v),42(v) 23. LP ( 3)Cl 2 1.91487 -0.34257 33(v),39(v) 24. LP ( 1)Cl 3 1.98867 -0.68286 34(v),36(v) 25. LP ( 2)Cl 3 1.94668 -0.33968 34(v),36(v),38(v),37(v) 26. LP ( 3)Cl 3 1.91487 -0.34257 33(v),40(v),39(v) 27. LP ( 1)Cl 4 1.98867 -0.68286 34(v),35(v) 28. LP ( 2)Cl 4 1.94668 -0.33968 34(v),35(v),38(v),37(v) 29. LP ( 3)Cl 4 1.91487 -0.34257 33(v),40(v),39(v) 30. BD ( 1)Al 1-Cl 2 1.98041 -0.57315 35(g),36(g) 31. BD ( 1)Al 1-Cl 3 1.98041 -0.57315 34(g),36(g) 32. BD ( 1)Al 1-Cl 4 1.98041 -0.57315 34(g),35(g) ------ non-Lewis ---------------------------------- 33. LV ( 1)Al 1 0.23871 -0.07708 34. BD*( 1)Al 1-Cl 2 0.06697 0.13219 35. BD*( 1)Al 1-Cl 3 0.06697 0.13219 36. BD*( 1)Al 1-Cl 4 0.06697 0.13219 37. RY ( 1)Al 1 0.02301 0.49209 38. RY ( 2)Al 1 0.02301 0.49209 39. RY ( 3)Al 1 0.00799 0.44258 40. RY ( 4)Al 1 0.00799 0.44258 41. RY ( 5)Al 1 0.00169 0.20881 42. RY ( 6)Al 1 0.00169 0.20881 43. RY ( 7)Al 1 0.00025 1.44931 44. RY ( 8)Al 1 0.00001 0.14216 45. RY ( 9)Al 1 0.00001 0.69861 46. RY (10)Al 1 0.00000 0.40839 47. RY ( 1)Cl 2 0.00037 0.65236 48. RY ( 2)Cl 2 0.00029 0.57772 49. RY ( 3)Cl 2 0.00022 0.49748 50. RY ( 4)Cl 2 0.00007 0.80394 51. RY ( 5)Cl 2 0.00004 0.54056 52. RY ( 6)Cl 2 0.00001 0.85012 53. RY ( 7)Cl 2 0.00000 4.00281 54. RY ( 8)Cl 2 0.00000 0.86314 55. RY ( 9)Cl 2 0.00000 0.85667 56. RY (10)Cl 2 0.00000 1.21095 57. RY ( 1)Cl 3 0.00037 0.65236 58. RY ( 2)Cl 3 0.00029 0.57772 59. RY ( 3)Cl 3 0.00022 0.49748 60. RY ( 4)Cl 3 0.00007 0.80394 61. RY ( 5)Cl 3 0.00004 0.54056 62. RY ( 6)Cl 3 0.00001 0.85012 63. RY ( 7)Cl 3 0.00000 4.00281 64. RY ( 8)Cl 3 0.00000 0.86314 65. RY ( 9)Cl 3 0.00000 0.85667 66. RY (10)Cl 3 0.00000 1.21095 67. RY ( 1)Cl 4 0.00037 0.65236 68. RY ( 2)Cl 4 0.00029 0.57772 69. RY ( 3)Cl 4 0.00022 0.49748 70. RY ( 4)Cl 4 0.00007 0.80394 71. RY ( 5)Cl 4 0.00004 0.54056 72. RY ( 6)Cl 4 0.00001 0.85012 73. RY ( 7)Cl 4 0.00000 4.00281 74. RY ( 8)Cl 4 0.00000 0.86314 75. RY ( 9)Cl 4 0.00000 0.85667 76. RY (10)Cl 4 0.00000 1.21095 ------------------------------- Total Lewis 63.49173 ( 99.2058%) Valence non-Lewis 0.43962 ( 0.6869%) Rydberg non-Lewis 0.06865 ( 0.1073%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 3 4 3 END BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1018634 words of 99970540 available 4 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 4 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.64 kcal/mol for reference 2 Delocalization list threshold set to 1.64 kcal/mol for reference 3 Delocalization list threshold set to 1.64 kcal/mol for reference 4 Reference 1: rho*=0.50827, f(w)=0.87243 converged after 9 iterations Reference 2: rho*=0.82532, f(w)=0.93879 converged after 29 iterations Reference 3: rho*=0.82532, f(w)=0.93879 converged after 29 iterations Reference 4: rho*=0.82532, f(w)=0.93879 converged after 29 iterations Multi-ref( 4): D(W)=0.08511, F(W)=0.00653 converged after 212 iterations 3 reference structures have low weight (<35.0% of 59.7%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.50827 0.03689 0.87243 0.93078 0.93078 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. Al 0 1 1 1 2. Cl 1 3 0 0 3. Cl 1 0 3 0 4. Cl 1 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 77.12 2 4.16 Al 1-Cl 2, (Cl 2) 3 4.16 Al 1-Cl 3, (Cl 3) 4 4.16 Al 1-Cl 4, (Cl 4) 5 1.29 Al 1-Cl 2, (Al 1-Cl 3), (Cl 2), Cl 3 6 1.29 Al 1-Cl 2, (Al 1-Cl 4), (Cl 2), Cl 4 7 1.29 (Al 1-Cl 2), Al 1-Cl 3, Cl 2, (Cl 3) 8 1.29 Al 1-Cl 3, (Al 1-Cl 4), (Cl 3), Cl 4 9 1.29 (Al 1-Cl 2), Al 1-Cl 4, Cl 2, (Cl 4) 10 1.29 (Al 1-Cl 3), Al 1-Cl 4, Cl 3, (Cl 4) 11 0.44 (Al 1-Cl 2), (Al 1-Cl 3), Al 1, Cl 3 12 0.44 (Al 1-Cl 2), (Al 1-Cl 4), Al 1, Cl 4 13 0.44 (Al 1-Cl 2), (Al 1-Cl 3), Al 1, Cl 2 14 0.44 (Al 1-Cl 3), (Al 1-Cl 4), Al 1, Cl 4 15 0.44 (Al 1-Cl 2), (Al 1-Cl 4), Al 1, Cl 2 16 0.44 (Al 1-Cl 3), (Al 1-Cl 4), Al 1, Cl 3 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. Al t 0.0263 1.0241 1.0241 1.0241 c --- 0.3350 0.3350 0.3350 i --- 0.6891 0.6891 0.6891 2. Cl t 1.0241 2.9671 0.0000 0.0000 c 0.3350 --- 0.0000 0.0000 i 0.6891 --- 0.0000 0.0000 3. Cl t 1.0241 0.0000 2.9671 0.0000 c 0.3350 0.0000 --- 0.0000 i 0.6891 0.0000 --- 0.0000 4. Cl t 1.0241 0.0000 0.0000 2.9671 c 0.3350 0.0000 0.0000 --- i 0.6891 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Al 3.0723 1.0050 2.0673 2. Cl 1.0241 0.3350 0.6891 3. Cl 1.0241 0.3350 0.6891 4. Cl 1.0241 0.3350 0.6891 $NRTSTR STR ! Wgt = 77.12% LONE 2 3 3 3 4 3 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1351595 words (10.31 MB) Maximum scratch memory used by G09NBO was 37752 words (0.29 MB) Read Unf file /scratch/webmo-13362/379123/Gau-29756.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title AlCl3 aluminum trichloride NAtoms= 4 NBasis= 76 NBsUse= 76 ICharg= 0 Multip= 1 NE= 64 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= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -1623.23326641 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\Al1Cl3\BESSELMAN\21-May-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ AlCl3 aluminum trichloride\\0,1\Al\Cl,1,2.08719\Cl,1,2.087190379,2,119 .999994\Cl,1,2.087190379,2,119.999994,3,180.,0\\Version=EM64L-G09RevD. 01\State=1-A1'\HF=-1623.2332664\RMSD=6.258e-09\Dipole=0.,0.,0.\Quadrup ole=-1.7868283,3.5736566,-1.7868283,0.,0.,0.\PG=D03H [O(Al1),3C2(Cl1)] \\@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 19:07:59 2019.