Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401920/Gau-4970.inp" -scrdir="/scratch/webmo-13362/401920/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4971. 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 31-Jul-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=2/1,7; 99/5=1,9=1/99; -------- H4Al(-1) -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.64088 B2 1.64088 B3 1.64088 B4 1.64088 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.640879 3 1 0 1.547036 0.000000 -0.546960 4 1 0 -0.773518 -1.339772 -0.546960 5 1 0 -0.773518 1.339772 -0.546960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 H 1.640879 0.000000 3 H 1.640879 2.679544 0.000000 4 H 1.640879 2.679544 2.679544 0.000000 5 H 1.640879 2.679544 2.679544 2.679544 0.000000 Stoichiometry AlH4(1-) Framework group TD[O(Al),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.947362 0.947362 0.947362 3 1 0 -0.947362 -0.947362 0.947362 4 1 0 -0.947362 0.947362 -0.947362 5 1 0 0.947362 -0.947362 -0.947362 --------------------------------------------------------------------- Rotational constants (GHZ): 69.8409511 69.8409511 69.8409511 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.5486648900D+05 0.8389998342D-03 0.8211766500D+04 0.6526998710D-02 0.1866176100D+04 0.3366599335D-01 0.5311293400D+03 0.1329019737D+00 0.1751179700D+03 0.4012659207D+00 0.6400550000D+02 0.5313378950D+00 S 3 1.00 0.000000000000 0.6400550000D+02 0.2023051384D+00 0.2529250700D+02 0.6247904273D+00 0.1053491000D+02 0.2274391555D+00 S 1 1.00 0.000000000000 0.3206711000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1152555000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1766780000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.6523700000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3180000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.2592836200D+03 0.9447999933D-02 0.6107687000D+02 0.7097399950D-01 0.1930323700D+02 0.2956359979D+00 0.7010882000D+01 0.7282189948D+00 P 2 1.00 0.000000000000 0.2673865000D+01 0.6444668403D+00 0.1036596000D+01 0.4174128966D+00 P 1 1.00 0.000000000000 0.3168190000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1142570000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4139700000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1625000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted cartesian basis functions of B3 symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of B3 symmetry. 59 basis functions, 88 primitive gaussians, 61 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.9547266817 Hartrees. NAtoms= 5 NActive= 5 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= 59 RedAO= T EigKep= 9.66D-03 NBF= 17 14 14 14 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14 ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2485297. 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. SCF Done: E(RB3LYP) = -244.884587009 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -55.76157 -3.87273 -2.42569 -2.42569 -2.42569 Alpha occ. eigenvalues -- -0.20746 -0.07948 -0.07948 -0.07948 Alpha virt. eigenvalues -- 0.15034 0.15034 0.15034 0.15899 0.23821 Alpha virt. eigenvalues -- 0.23821 0.23821 0.32084 0.36531 0.36531 Alpha virt. eigenvalues -- 0.36531 0.42445 0.42445 0.49538 0.50909 Alpha virt. eigenvalues -- 0.50909 0.50909 0.62542 0.76840 0.76840 Alpha virt. eigenvalues -- 0.76840 0.95323 0.95323 0.95323 1.46357 Alpha virt. eigenvalues -- 1.46357 1.46357 1.50341 1.50341 1.52355 Alpha virt. eigenvalues -- 1.52355 1.52355 1.73324 1.73324 1.73324 Alpha virt. eigenvalues -- 1.88982 1.88982 1.94515 2.19579 2.19579 Alpha virt. eigenvalues -- 2.19579 2.80880 2.81312 2.81312 2.81312 Alpha virt. eigenvalues -- 4.55086 8.35927 8.35927 8.35927 120.50465 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -55.76157 -3.87273 -2.42569 -2.42569 -2.42569 1 1 Al 1S 0.41905 -0.11470 0.00000 0.00000 0.00000 2 2S 0.64481 -0.29422 0.00000 0.00000 0.00000 3 3S 0.01320 0.55054 0.00000 0.00000 0.00000 4 4S -0.00479 0.55884 0.00000 0.00000 0.00000 5 5S 0.00235 0.05898 0.00000 0.00000 0.00000 6 6S -0.00244 -0.04909 0.00000 0.00000 0.00000 7 7S 0.00064 0.01343 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 -0.01583 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 -0.01583 10 7PZ 0.00000 0.00000 0.00000 -0.01583 0.00000 11 8PX 0.00000 0.00000 0.43321 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.43321 13 8PZ 0.00000 0.00000 0.00000 0.43321 0.00000 14 9PX 0.00000 0.00000 0.67333 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.67333 16 9PZ 0.00000 0.00000 0.00000 0.67333 0.00000 17 10PX 0.00000 0.00000 0.05330 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.05330 19 10PZ 0.00000 0.00000 0.00000 0.05330 0.00000 20 11PX 0.00000 0.00000 -0.01782 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 -0.01782 22 11PZ 0.00000 0.00000 0.00000 -0.01782 0.00000 23 12PX 0.00000 0.00000 0.02268 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.02268 25 12PZ 0.00000 0.00000 0.00000 0.02268 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00030 28 13D-1 0.00000 0.00000 0.00030 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00030 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00040 33 14D-1 0.00000 0.00000 0.00040 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00040 0.00000 36 2 H 1S 0.00004 0.00020 0.00047 0.00047 0.00047 37 2S -0.00023 -0.00240 0.00030 0.00030 0.00030 38 3S 0.00033 0.00554 0.00007 0.00007 0.00007 39 4PX 0.00007 0.00034 0.00017 0.00009 0.00009 40 4PY 0.00007 0.00034 0.00009 0.00009 0.00017 41 4PZ 0.00007 0.00034 0.00009 0.00017 0.00009 42 3 H 1S 0.00004 0.00020 -0.00047 0.00047 -0.00047 43 2S -0.00023 -0.00240 -0.00030 0.00030 -0.00030 44 3S 0.00033 0.00554 -0.00007 0.00007 -0.00007 45 4PX -0.00007 -0.00034 0.00017 -0.00009 0.00009 46 4PY -0.00007 -0.00034 0.00009 -0.00009 0.00017 47 4PZ 0.00007 0.00034 -0.00009 0.00017 -0.00009 48 4 H 1S 0.00004 0.00020 -0.00047 -0.00047 0.00047 49 2S -0.00023 -0.00240 -0.00030 -0.00030 0.00030 50 3S 0.00033 0.00554 -0.00007 -0.00007 0.00007 51 4PX -0.00007 -0.00034 0.00017 0.00009 -0.00009 52 4PY 0.00007 0.00034 -0.00009 -0.00009 0.00017 53 4PZ -0.00007 -0.00034 0.00009 0.00017 -0.00009 54 5 H 1S 0.00004 0.00020 0.00047 -0.00047 -0.00047 55 2S -0.00023 -0.00240 0.00030 -0.00030 -0.00030 56 3S 0.00033 0.00554 0.00007 -0.00007 -0.00007 57 4PX 0.00007 0.00034 0.00017 -0.00009 -0.00009 58 4PY -0.00007 -0.00034 -0.00009 0.00009 0.00017 59 4PZ -0.00007 -0.00034 -0.00009 0.00017 0.00009 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.20746 -0.07948 -0.07948 -0.07948 0.15034 1 1 Al 1S 0.02251 0.00000 0.00000 0.00000 0.00000 2 2S 0.06084 0.00000 0.00000 0.00000 0.00000 3 3S -0.14544 0.00000 0.00000 0.00000 0.00000 4 4S -0.21818 0.00000 0.00000 0.00000 0.00000 5 5S 0.43438 0.00000 0.00000 0.00000 0.00000 6 6S 0.10899 0.00000 0.00000 0.00000 0.00000 7 7S 0.05862 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.10288 0.00000 9 7PY 0.00000 0.00000 0.10288 0.00000 0.00000 10 7PZ 0.00000 0.10288 0.00000 0.00000 4.33717 11 8PX 0.00000 0.00000 0.00000 -0.06284 0.00000 12 8PY 0.00000 0.00000 -0.06284 0.00000 0.00000 13 8PZ 0.00000 -0.06284 0.00000 0.00000 0.01349 14 9PX 0.00000 0.00000 0.00000 -0.09719 0.00000 15 9PY 0.00000 0.00000 -0.09719 0.00000 0.00000 16 9PZ 0.00000 -0.09719 0.00000 0.00000 0.02657 17 10PX 0.00000 0.00000 0.00000 0.15775 0.00000 18 10PY 0.00000 0.00000 0.15775 0.00000 0.00000 19 10PZ 0.00000 0.15775 0.00000 0.00000 -0.11641 20 11PX 0.00000 0.00000 0.00000 0.14414 0.00000 21 11PY 0.00000 0.00000 0.14414 0.00000 0.00000 22 11PZ 0.00000 0.14414 0.00000 0.00000 0.36444 23 12PX 0.00000 0.00000 0.00000 -0.01797 0.00000 24 12PY 0.00000 0.00000 -0.01797 0.00000 0.00000 25 12PZ 0.00000 -0.01797 0.00000 0.00000 -3.82925 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.03475 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.03475 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.03475 0.00000 0.00000 -0.01264 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.03741 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.03741 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.03741 0.00000 0.00000 -0.04187 36 2 H 1S 0.07743 0.09958 0.09958 0.09958 -0.02448 37 2S 0.12873 0.16893 0.16893 0.16893 -0.05879 38 3S 0.08004 0.17606 0.17606 0.17606 -0.03035 39 4PX -0.00680 -0.00685 -0.00685 -0.00288 0.00355 40 4PY -0.00680 -0.00685 -0.00288 -0.00685 0.00355 41 4PZ -0.00680 -0.00288 -0.00685 -0.00685 0.00449 42 3 H 1S 0.07743 0.09958 -0.09958 -0.09958 -0.02448 43 2S 0.12873 0.16893 -0.16893 -0.16893 -0.05879 44 3S 0.08004 0.17606 -0.17606 -0.17606 -0.03035 45 4PX 0.00680 0.00685 -0.00685 -0.00288 -0.00355 46 4PY 0.00680 0.00685 -0.00288 -0.00685 -0.00355 47 4PZ -0.00680 -0.00288 0.00685 0.00685 0.00449 48 4 H 1S 0.07743 -0.09958 0.09958 -0.09958 0.02448 49 2S 0.12873 -0.16893 0.16893 -0.16893 0.05879 50 3S 0.08004 -0.17606 0.17606 -0.17606 0.03035 51 4PX 0.00680 -0.00685 0.00685 -0.00288 0.00355 52 4PY -0.00680 0.00685 -0.00288 0.00685 -0.00355 53 4PZ 0.00680 -0.00288 0.00685 -0.00685 0.00449 54 5 H 1S 0.07743 -0.09958 -0.09958 0.09958 0.02448 55 2S 0.12873 -0.16893 -0.16893 0.16893 0.05879 56 3S 0.08004 -0.17606 -0.17606 0.17606 0.03035 57 4PX -0.00680 0.00685 0.00685 -0.00288 -0.00355 58 4PY 0.00680 -0.00685 -0.00288 0.00685 0.00355 59 4PZ 0.00680 -0.00288 -0.00685 0.00685 0.00449 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.15034 0.15034 0.15899 0.23821 0.23821 1 1 Al 1S 0.00000 0.00000 -0.00995 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02765 0.00000 0.00000 3 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0.00036 0.00036 0.00000 0.00036 37 2S 0.00000 0.00124 0.00124 0.00000 0.00124 38 3S 0.00000 0.00046 0.00046 0.00000 0.00046 39 4PX 0.00000 0.00003 0.00002 0.00000 0.00003 40 4PY 0.00000 0.00002 0.00003 0.00000 0.00003 41 4PZ 0.00000 0.00003 0.00003 0.00000 0.00002 42 3 H 1S 0.00000 0.00036 0.00036 0.00000 0.00036 43 2S 0.00000 0.00124 0.00124 0.00000 0.00124 44 3S 0.00000 0.00046 0.00046 0.00000 0.00046 45 4PX 0.00000 0.00003 0.00002 0.00000 0.00003 46 4PY 0.00000 0.00002 0.00003 0.00000 0.00003 47 4PZ 0.00000 0.00003 0.00003 0.00000 0.00002 48 4 H 1S 0.00000 0.00036 0.00036 0.00000 0.00036 49 2S 0.00000 0.00124 0.00124 0.00000 0.00124 50 3S 0.00000 0.00046 0.00046 0.00000 0.00046 51 4PX 0.00000 0.00003 0.00002 0.00000 0.00003 52 4PY 0.00000 0.00002 0.00003 0.00000 0.00003 53 4PZ 0.00000 0.00003 0.00003 0.00000 0.00002 54 5 H 1S 0.00000 0.00036 0.00036 0.00000 0.00036 55 2S 0.00000 0.00124 0.00124 0.00000 0.00124 56 3S 0.00000 0.00046 0.00046 0.00000 0.00046 57 4PX 0.00000 0.00003 0.00002 0.00000 0.00003 58 4PY 0.00000 0.00002 0.00003 0.00000 0.00003 59 4PZ 0.00000 0.00003 0.00003 0.00000 0.00002 31 32 33 34 35 31 14D 0 0.00000 32 14D+1 0.00000 0.00280 33 14D-1 0.00000 0.00000 0.00280 34 14D+2 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00280 36 2 H 1S 0.00000 0.00150 0.00150 0.00000 0.00150 37 2S 0.00000 0.00378 0.00378 0.00000 0.00378 38 3S 0.00000 0.00216 0.00216 0.00000 0.00216 39 4PX 0.00000 -0.00001 0.00003 0.00000 -0.00001 40 4PY 0.00000 0.00003 -0.00001 0.00000 -0.00001 41 4PZ 0.00000 -0.00001 -0.00001 0.00000 0.00003 42 3 H 1S 0.00000 0.00150 0.00150 0.00000 0.00150 43 2S 0.00000 0.00378 0.00378 0.00000 0.00378 44 3S 0.00000 0.00216 0.00216 0.00000 0.00216 45 4PX 0.00000 -0.00001 0.00003 0.00000 -0.00001 46 4PY 0.00000 0.00003 -0.00001 0.00000 -0.00001 47 4PZ 0.00000 -0.00001 -0.00001 0.00000 0.00003 48 4 H 1S 0.00000 0.00150 0.00150 0.00000 0.00150 49 2S 0.00000 0.00378 0.00378 0.00000 0.00378 50 3S 0.00000 0.00216 0.00216 0.00000 0.00216 51 4PX 0.00000 -0.00001 0.00003 0.00000 -0.00001 52 4PY 0.00000 0.00003 -0.00001 0.00000 -0.00001 53 4PZ 0.00000 -0.00001 -0.00001 0.00000 0.00003 54 5 H 1S 0.00000 0.00150 0.00150 0.00000 0.00150 55 2S 0.00000 0.00378 0.00378 0.00000 0.00378 56 3S 0.00000 0.00216 0.00216 0.00000 0.00216 57 4PX 0.00000 -0.00001 0.00003 0.00000 -0.00001 58 4PY 0.00000 0.00003 -0.00001 0.00000 -0.00001 59 4PZ 0.00000 -0.00001 -0.00001 0.00000 0.00003 36 37 38 39 40 36 2 H 1S 0.07149 37 2S 0.08538 0.20438 38 3S 0.04394 0.15703 0.19886 39 4PX 0.00000 0.00000 0.00000 0.00030 40 4PY 0.00000 0.00000 0.00000 0.00000 0.00030 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3 H 1S 0.00000 -0.00001 -0.00074 0.00000 0.00000 43 2S -0.00001 -0.00037 -0.00414 0.00000 0.00000 44 3S -0.00074 -0.00414 -0.01316 0.00000 0.00000 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4 H 1S 0.00000 -0.00001 -0.00074 0.00000 0.00000 49 2S -0.00001 -0.00037 -0.00414 0.00000 0.00000 50 3S -0.00074 -0.00414 -0.01316 0.00000 0.00000 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5 H 1S 0.00000 -0.00001 -0.00074 0.00000 0.00000 55 2S -0.00001 -0.00037 -0.00414 0.00000 0.00000 56 3S -0.00074 -0.00414 -0.01316 0.00000 0.00000 57 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PZ 0.00030 42 3 H 1S 0.00000 0.07149 43 2S 0.00000 0.08538 0.20438 44 3S 0.00000 0.04394 0.15703 0.19886 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00030 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4 H 1S 0.00000 0.00000 -0.00001 -0.00074 0.00000 49 2S 0.00000 -0.00001 -0.00037 -0.00414 0.00000 50 3S 0.00000 -0.00074 -0.00414 -0.01316 0.00000 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5 H 1S 0.00000 0.00000 -0.00001 -0.00074 0.00000 55 2S 0.00000 -0.00001 -0.00037 -0.00414 0.00000 56 3S 0.00000 -0.00074 -0.00414 -0.01316 0.00000 57 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.00030 47 4PZ 0.00000 0.00030 48 4 H 1S 0.00000 0.00000 0.07149 49 2S 0.00000 0.00000 0.08538 0.20438 50 3S 0.00000 0.00000 0.04394 0.15703 0.19886 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00074 55 2S 0.00000 0.00000 -0.00001 -0.00037 -0.00414 56 3S 0.00000 0.00000 -0.00074 -0.00414 -0.01316 57 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PX 0.00030 52 4PY 0.00000 0.00030 53 4PZ 0.00000 0.00000 0.00030 54 5 H 1S 0.00000 0.00000 0.00000 0.07149 55 2S 0.00000 0.00000 0.00000 0.08538 0.20438 56 3S 0.00000 0.00000 0.00000 0.04394 0.15703 57 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 56 3S 0.19886 57 4PX 0.00000 0.00030 58 4PY 0.00000 0.00000 0.00030 59 4PZ 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 Al 1S 0.78946 2 2S 1.18254 3 3S 0.96683 4 4S 1.02311 5 5S 0.72475 6 6S 0.17019 7 7S 0.09547 8 7PX 0.11840 9 7PY 0.11840 10 7PZ 0.11840 11 8PX 0.71377 12 8PY 0.71377 13 8PZ 0.71377 14 9PX 1.25501 15 9PY 1.25501 16 9PZ 1.25501 17 10PX 0.21838 18 10PY 0.21838 19 10PZ 0.21838 20 11PX 0.23060 21 11PY 0.23060 22 11PZ 0.23060 23 12PX -0.02144 24 12PY -0.02144 25 12PZ -0.02144 26 13D 0 0.00000 27 13D+1 0.01221 28 13D-1 0.01221 29 13D+2 0.00000 30 13D-2 0.01221 31 14D 0 0.00000 32 14D+1 0.03380 33 14D-1 0.03380 34 14D+2 0.00000 35 14D-2 0.03380 36 2 H 1S 0.24236 37 2S 0.58784 38 3S 0.50550 39 4PX 0.00188 40 4PY 0.00188 41 4PZ 0.00188 42 3 H 1S 0.24236 43 2S 0.58784 44 3S 0.50550 45 4PX 0.00188 46 4PY 0.00188 47 4PZ 0.00188 48 4 H 1S 0.24236 49 2S 0.58784 50 3S 0.50550 51 4PX 0.00188 52 4PY 0.00188 53 4PZ 0.00188 54 5 H 1S 0.24236 55 2S 0.58784 56 3S 0.50550 57 4PX 0.00188 58 4PY 0.00188 59 4PZ 0.00188 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.182773 0.362946 0.362946 0.362946 0.362946 2 H 0.362946 1.048317 -0.023301 -0.023301 -0.023301 3 H 0.362946 -0.023301 1.048317 -0.023301 -0.023301 4 H 0.362946 -0.023301 -0.023301 1.048317 -0.023301 5 H 0.362946 -0.023301 -0.023301 -0.023301 1.048317 Mulliken charges: 1 1 Al 0.365442 2 H -0.341361 3 H -0.341361 4 H -0.341361 5 H -0.341361 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.000000 Electronic spatial extent (au): = 96.6425 Charge= -1.0000 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= -26.0858 YY= -26.0858 ZZ= -26.0858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -6.8670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.5513 YYYY= -93.5513 ZZZZ= -93.5513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5794 XXZZ= -34.5794 YYZZ= -34.5794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.795472668174D+01 E-N=-6.235671488896D+02 KE= 2.443080116339D+02 Symmetry A KE= 1.812692997759D+02 Symmetry B1 KE= 2.101290395267D+01 Symmetry B2 KE= 2.101290395267D+01 Symmetry B3 KE= 2.101290395267D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -55.761568 79.162411 2 (A1)--O -3.872730 10.688575 3 (T2)--O -2.425691 9.880614 4 (T2)--O -2.425691 9.880614 5 (T2)--O -2.425691 9.880614 6 (A1)--O -0.207465 0.783663 7 (T2)--O -0.079476 0.625838 8 (T2)--O -0.079476 0.625838 9 (T2)--O -0.079476 0.625838 10 (T2)--V 0.150340 0.104147 11 (T2)--V 0.150340 0.104147 12 (T2)--V 0.150340 0.104147 13 (A1)--V 0.158988 0.210915 14 (T2)--V 0.238215 0.363156 15 (T2)--V 0.238215 0.363156 16 (T2)--V 0.238215 0.363156 17 (A1)--V 0.320841 0.811610 18 (T2)--V 0.365306 0.639679 19 (T2)--V 0.365306 0.639679 20 (T2)--V 0.365306 0.639679 21 (E)--V 0.424454 0.598675 22 (E)--V 0.424454 0.598675 23 (A1)--V 0.495377 1.073887 24 (T2)--V 0.509093 0.752051 25 (T2)--V 0.509093 0.752051 26 (T2)--V 0.509093 0.752051 27 (A1)--V 0.625423 1.344158 28 (T2)--V 0.768404 1.147449 29 (T2)--V 0.768404 1.147449 30 (T2)--V 0.768404 1.147449 31 (T2)--V 0.953232 2.394707 32 (T2)--V 0.953232 2.394707 33 (T2)--V 0.953232 2.394707 34 (T2)--V 1.463567 2.344282 35 (T2)--V 1.463567 2.344282 36 (T2)--V 1.463567 2.344282 37 (E)--V 1.503409 2.519141 38 (E)--V 1.503409 2.519141 39 (T1)--V 1.523546 1.879629 40 (T1)--V 1.523546 1.879629 41 (T1)--V 1.523546 1.879629 42 (T2)--V 1.733237 2.092290 43 (T2)--V 1.733237 2.092290 44 (T2)--V 1.733237 2.092290 45 (E)--V 1.889817 2.229552 46 (E)--V 1.889817 2.229552 47 (A1)--V 1.945152 2.696024 48 (T2)--V 2.195787 3.201352 49 (T2)--V 2.195787 3.201352 50 (T2)--V 2.195787 3.201352 51 (A1)--V 2.808797 4.261903 52 (T2)--V 2.813115 4.138413 53 (T2)--V 2.813115 4.138413 54 (T2)--V 2.813115 4.138413 55 (A1)--V 4.550860 16.689822 56 (T2)--V 8.359270 27.349284 57 (T2)--V 8.359270 27.349284 58 (T2)--V 8.359270 27.349284 59 (A1)--V 120.504654 313.322786 Total kinetic energy from orbitals= 2.443080116339D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H4Al(-1) Storage needed: 10889 in NPA, 14161 in NBO ( 33554257 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.21891 2 Al 1 S Cor( 2S) 1.99954 -4.33455 3 Al 1 S Val( 3S) 0.82307 0.12846 4 Al 1 S Ryd( 4S) 0.00000 0.46910 5 Al 1 S Ryd( 6S) 0.00000 13.39718 6 Al 1 S Ryd( 7S) 0.00000 100.23696 7 Al 1 S Ryd( 5S) 0.00000 11.51821 8 Al 1 px Cor( 2p) 1.99997 -2.42097 9 Al 1 px Val( 3p) 0.52416 0.23818 10 Al 1 px Ryd( 4p) 0.00000 0.67664 11 Al 1 px Ryd( 7p) 0.00000 6.16580 12 Al 1 px Ryd( 5p) 0.00000 1.43344 13 Al 1 px Ryd( 6p) 0.00000 1.56498 14 Al 1 py Cor( 2p) 1.99997 -2.42097 15 Al 1 py Val( 3p) 0.52416 0.23818 16 Al 1 py Ryd( 4p) 0.00000 0.67664 17 Al 1 py Ryd( 7p) 0.00000 6.16580 18 Al 1 py Ryd( 5p) 0.00000 1.43344 19 Al 1 py Ryd( 6p) 0.00000 1.56498 20 Al 1 pz Cor( 2p) 1.99997 -2.42097 21 Al 1 pz Val( 3p) 0.52416 0.23818 22 Al 1 pz Ryd( 4p) 0.00000 0.67664 23 Al 1 pz Ryd( 7p) 0.00000 6.16580 24 Al 1 pz Ryd( 5p) 0.00000 1.43344 25 Al 1 pz Ryd( 6p) 0.00000 1.56498 26 Al 1 dxy Ryd( 4d) 0.00431 1.23865 27 Al 1 dxy Ryd( 3d) 0.00000 1.17702 28 Al 1 dxz Ryd( 4d) 0.00431 1.23865 29 Al 1 dxz Ryd( 3d) 0.00000 1.17702 30 Al 1 dyz Ryd( 4d) 0.00431 1.23865 31 Al 1 dyz Ryd( 3d) 0.00000 1.17702 32 Al 1 dx2y2 Ryd( 4d) 0.00000 1.04827 33 Al 1 dx2y2 Ryd( 3d) 0.00000 0.97519 34 Al 1 dz2 Ryd( 4d) 0.00000 1.04827 35 Al 1 dz2 Ryd( 3d) 0.00000 0.97519 36 H 2 S Val( 1S) 1.39616 0.02772 37 H 2 S Ryd( 2S) 0.00037 0.86418 38 H 2 S Ryd( 3S) 0.00000 2.30769 39 H 2 px Ryd( 2p) 0.00049 1.80372 40 H 2 py Ryd( 2p) 0.00049 1.80372 41 H 2 pz Ryd( 2p) 0.00049 1.80372 42 H 3 S Val( 1S) 1.39616 0.02772 43 H 3 S Ryd( 2S) 0.00037 0.86418 44 H 3 S Ryd( 3S) 0.00000 2.30769 45 H 3 px Ryd( 2p) 0.00049 1.80372 46 H 3 py Ryd( 2p) 0.00049 1.80372 47 H 3 pz Ryd( 2p) 0.00049 1.80372 48 H 4 S Val( 1S) 1.39616 0.02772 49 H 4 S Ryd( 2S) 0.00037 0.86418 50 H 4 S Ryd( 3S) 0.00000 2.30769 51 H 4 px Ryd( 2p) 0.00049 1.80372 52 H 4 py Ryd( 2p) 0.00049 1.80372 53 H 4 pz Ryd( 2p) 0.00049 1.80372 54 H 5 S Val( 1S) 1.39616 0.02772 55 H 5 S Ryd( 2S) 0.00037 0.86418 56 H 5 S Ryd( 3S) 0.00000 2.30769 57 H 5 px Ryd( 2p) 0.00049 1.80372 58 H 5 py Ryd( 2p) 0.00049 1.80372 59 H 5 pz Ryd( 2p) 0.00049 1.80372 WARNING: Population inversion found on atom Al 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 0.59206 9.99945 2.39555 0.01294 12.40794 H 2 -0.39801 0.00000 1.39616 0.00185 1.39801 H 3 -0.39801 0.00000 1.39616 0.00185 1.39801 H 4 -0.39801 0.00000 1.39616 0.00185 1.39801 H 5 -0.39801 0.00000 1.39616 0.00185 1.39801 ======================================================================= * Total * -1.00000 9.99945 7.98020 0.02034 18.00000 Natural Population -------------------------------------------------------- Core 9.99945 ( 99.9945% of 10) Valence 7.98020 ( 99.7526% of 8) Natural Minimal Basis 17.97966 ( 99.8870% of 18) Natural Rydberg Basis 0.02034 ( 0.1130% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.82)3p( 1.57)4d( 0.01) H 2 1S( 1.40) H 3 1S( 1.40) H 4 1S( 1.40) H 5 1S( 1.40) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.96166 0.03834 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99945 ( 99.995% of 10) Valence Lewis 7.96221 ( 99.528% of 8) ================== ============================ Total Lewis 17.96166 ( 99.787% of 18) ----------------------------------------------------- Valence non-Lewis 0.03670 ( 0.204% of 18) Rydberg non-Lewis 0.00164 ( 0.009% of 18) ================== ============================ Total non-Lewis 0.03834 ( 0.213% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99055) BD ( 1)Al 1 - H 2 ( 29.93%) 0.5470*Al 1 s( 25.00%)p 2.98( 74.39%)d 0.02( 0.61%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0451 0.0000 0.0451 0.0000 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 ( 70.07%) 0.8371* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 -0.0184 -0.0184 -0.0184 2. (1.99055) BD ( 1)Al 1 - H 3 ( 29.93%) 0.5470*Al 1 s( 25.00%)p 2.98( 74.39%)d 0.02( 0.61%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0451 0.0000 -0.0451 0.0000 -0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 ( 70.07%) 0.8371* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 0.0184 0.0184 -0.0184 3. (1.99055) BD ( 1)Al 1 - H 4 ( 29.93%) 0.5470*Al 1 s( 25.00%)p 2.98( 74.39%)d 0.02( 0.61%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 -0.0451 0.0000 0.0451 0.0000 -0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 ( 70.07%) 0.8371* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 0.0184 -0.0184 0.0184 4. (1.99055) BD ( 1)Al 1 - H 5 ( 29.93%) 0.5470*Al 1 s( 25.00%)p 2.98( 74.39%)d 0.02( 0.61%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 -0.0451 0.0000 -0.0451 0.0000 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 ( 70.07%) 0.8371* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 -0.0184 0.0184 0.0184 5. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99954) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99997) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99997) 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99997) 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Al 1 s(100.00%) 11. (0.00000) RY*( 2)Al 1 s(100.00%) 12. (0.00000) RY*( 3)Al 1 s(100.00%) 13. (0.00000) RY*( 4)Al 1 s(100.00%) 14. (0.00000) RY*( 5)Al 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Al 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Al 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Al 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Al 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Al 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Al 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Al 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Al 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Al 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Al 1 s( 0.00%)p 1.00(100.00%) 26. (0.00001) RY*(17)Al 1 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 27. (0.00000) RY*(18)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00001) RY*(19)Al 1 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 29. (0.00000) RY*(20)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00001) RY*(21)Al 1 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 31. (0.00000) RY*(22)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(24)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(26)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00038) RY*( 1) H 2 s( 99.86%)p 0.00( 0.14%) 0.0001 0.9993 -0.0006 -0.0219 -0.0219 -0.0219 37. (0.00000) RY*( 2) H 2 s(100.00%) 38. (0.00001) RY*( 3) H 2 s( 0.08%)p99.99( 99.92%) 39. (0.00001) RY*( 4) H 2 s( 0.08%)p99.99( 99.92%) 40. (0.00001) RY*( 5) H 2 s( 0.08%)p99.99( 99.92%) 41. (0.00038) RY*( 1) H 3 s( 99.86%)p 0.00( 0.14%) 0.0001 0.9993 -0.0006 0.0219 0.0219 -0.0219 42. (0.00000) RY*( 2) H 3 s(100.00%) 43. (0.00001) RY*( 3) H 3 s( 0.08%)p99.99( 99.92%) 44. (0.00001) RY*( 4) H 3 s( 0.08%)p99.99( 99.92%) 45. (0.00001) RY*( 5) H 3 s( 0.08%)p99.99( 99.92%) 46. (0.00038) RY*( 1) H 4 s( 99.86%)p 0.00( 0.14%) 0.0001 0.9993 -0.0006 0.0219 -0.0219 0.0219 47. (0.00000) RY*( 2) H 4 s(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.08%)p99.99( 99.92%) 49. (0.00001) RY*( 4) H 4 s( 0.08%)p99.99( 99.92%) 50. (0.00001) RY*( 5) H 4 s( 0.08%)p99.99( 99.92%) 51. (0.00038) RY*( 1) H 5 s( 99.86%)p 0.00( 0.14%) 0.0001 0.9993 -0.0006 -0.0219 0.0219 0.0219 52. (0.00000) RY*( 2) H 5 s(100.00%) 53. (0.00001) RY*( 3) H 5 s( 0.08%)p99.99( 99.92%) 54. (0.00001) RY*( 4) H 5 s( 0.08%)p99.99( 99.92%) 55. (0.00001) RY*( 5) H 5 s( 0.08%)p99.99( 99.92%) 56. (0.00917) BD*( 1)Al 1 - H 2 ( 70.07%) 0.8371*Al 1 s( 25.00%)p 2.98( 74.39%)d 0.02( 0.61%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0451 0.0000 0.0451 0.0000 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 ( 29.93%) -0.5470* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 -0.0184 -0.0184 -0.0184 57. (0.00917) BD*( 1)Al 1 - H 3 ( 70.07%) 0.8371*Al 1 s( 25.00%)p 2.98( 74.39%)d 0.02( 0.61%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0451 0.0000 -0.0451 0.0000 -0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 ( 29.93%) -0.5470* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 0.0184 0.0184 -0.0184 58. (0.00917) BD*( 1)Al 1 - H 4 ( 70.07%) 0.8371*Al 1 s( 25.00%)p 2.98( 74.39%)d 0.02( 0.61%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 -0.0451 0.0000 0.0451 0.0000 -0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 ( 29.93%) -0.5470* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 0.0184 -0.0184 0.0184 59. (0.00917) BD*( 1)Al 1 - H 5 ( 70.07%) 0.8371*Al 1 s( 25.00%)p 2.98( 74.39%)d 0.02( 0.61%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4980 0.0000 0.0000 0.0000 0.0000 -0.0451 0.0000 -0.0451 0.0000 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 ( 29.93%) -0.5470* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 -0.0184 0.0184 0.0184 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 - H 2 / 57. BD*( 1)Al 1 - H 3 1.40 0.51 0.024 1. BD ( 1)Al 1 - H 2 / 58. BD*( 1)Al 1 - H 4 1.40 0.51 0.024 1. BD ( 1)Al 1 - H 2 / 59. BD*( 1)Al 1 - H 5 1.40 0.51 0.024 2. BD ( 1)Al 1 - H 3 / 56. BD*( 1)Al 1 - H 2 1.40 0.51 0.024 2. BD ( 1)Al 1 - H 3 / 58. BD*( 1)Al 1 - H 4 1.40 0.51 0.024 2. BD ( 1)Al 1 - H 3 / 59. BD*( 1)Al 1 - H 5 1.40 0.51 0.024 3. BD ( 1)Al 1 - H 4 / 56. BD*( 1)Al 1 - H 2 1.40 0.51 0.024 3. BD ( 1)Al 1 - H 4 / 57. BD*( 1)Al 1 - H 3 1.40 0.51 0.024 3. BD ( 1)Al 1 - H 4 / 59. BD*( 1)Al 1 - H 5 1.40 0.51 0.024 4. BD ( 1)Al 1 - H 5 / 56. BD*( 1)Al 1 - H 2 1.40 0.51 0.024 4. BD ( 1)Al 1 - H 5 / 57. BD*( 1)Al 1 - H 3 1.40 0.51 0.024 4. BD ( 1)Al 1 - H 5 / 58. BD*( 1)Al 1 - H 4 1.40 0.51 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Al) 1. BD ( 1)Al 1 - H 2 1.99055 -0.13212 57(g),58(g),59(g) 2. BD ( 1)Al 1 - H 3 1.99055 -0.13212 56(g),58(g),59(g) 3. BD ( 1)Al 1 - H 4 1.99055 -0.13212 56(g),57(g),59(g) 4. BD ( 1)Al 1 - H 5 1.99055 -0.13212 56(g),57(g),58(g) 5. CR ( 1)Al 1 2.00000 -55.21891 6. CR ( 2)Al 1 1.99954 -4.33437 7. CR ( 3)Al 1 1.99997 -2.42097 8. CR ( 4)Al 1 1.99997 -2.42097 9. CR ( 5)Al 1 1.99997 -2.42097 10. RY*( 1)Al 1 0.00000 0.46910 11. RY*( 2)Al 1 0.00000 13.39718 12. RY*( 3)Al 1 0.00000 100.23696 13. RY*( 4)Al 1 0.00000 11.51821 14. RY*( 5)Al 1 0.00000 0.67664 15. RY*( 6)Al 1 0.00000 6.16580 16. RY*( 7)Al 1 0.00000 1.43344 17. RY*( 8)Al 1 0.00000 1.56498 18. RY*( 9)Al 1 0.00000 0.67664 19. RY*( 10)Al 1 0.00000 6.16580 20. RY*( 11)Al 1 0.00000 1.43344 21. RY*( 12)Al 1 0.00000 1.56498 22. RY*( 13)Al 1 0.00000 0.67664 23. RY*( 14)Al 1 0.00000 6.16580 24. RY*( 15)Al 1 0.00000 1.43344 25. RY*( 16)Al 1 0.00000 1.56498 26. RY*( 17)Al 1 0.00001 1.22347 27. RY*( 18)Al 1 0.00000 1.17702 28. RY*( 19)Al 1 0.00001 1.22347 29. RY*( 20)Al 1 0.00000 1.17702 30. RY*( 21)Al 1 0.00001 1.22347 31. RY*( 22)Al 1 0.00000 1.17702 32. RY*( 23)Al 1 0.00000 1.04827 33. RY*( 24)Al 1 0.00000 0.97519 34. RY*( 25)Al 1 0.00000 1.04827 35. RY*( 26)Al 1 0.00000 0.97519 36. RY*( 1) H 2 0.00038 0.87306 37. RY*( 2) H 2 0.00000 2.30669 38. RY*( 3) H 2 0.00001 1.80088 39. RY*( 4) H 2 0.00001 1.80085 40. RY*( 5) H 2 0.00001 1.80082 41. RY*( 1) H 3 0.00038 0.87306 42. RY*( 2) H 3 0.00000 2.30669 43. RY*( 3) H 3 0.00001 1.80088 44. RY*( 4) H 3 0.00001 1.80085 45. RY*( 5) H 3 0.00001 1.80082 46. RY*( 1) H 4 0.00038 0.87306 47. RY*( 2) H 4 0.00000 2.30669 48. RY*( 3) H 4 0.00001 1.80088 49. RY*( 4) H 4 0.00001 1.80085 50. RY*( 5) H 4 0.00001 1.80082 51. RY*( 1) H 5 0.00038 0.87306 52. RY*( 2) H 5 0.00000 2.30669 53. RY*( 3) H 5 0.00001 1.80088 54. RY*( 4) H 5 0.00001 1.80085 55. RY*( 5) H 5 0.00001 1.80082 56. BD*( 1)Al 1 - H 2 0.00917 0.38266 57. BD*( 1)Al 1 - H 3 0.00917 0.38266 58. BD*( 1)Al 1 - H 4 0.00917 0.38266 59. BD*( 1)Al 1 - H 5 0.00917 0.38266 ------------------------------- Total Lewis 17.96166 ( 99.7870%) Valence non-Lewis 0.03670 ( 0.2039%) Rydberg non-Lewis 0.00164 ( 0.0091%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\Al1H4(1-)\CESCHWARZ\31-Ju l-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\H4Al(-1)\\-1,1\Al\H,1,1.640879117\H,1,1.640879117,2,109.47 122063\H,1,1.640879117,2,109.47122063,3,120.,0\H,1,1.640879117,2,109.4 7122063,3,-120.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-244.884587\ RMSD=5.926e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(A l1),4C3(H1)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 17:41:27 2019.