Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4576. 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: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_AlH3_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- NPA_AlH3_MO ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 0. H 0. 1.5868 0. H 1.37421 -0.7934 0. H -1.37421 -0.7934 0. 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 1.586799 0.000000 3 1 0 1.374208 -0.793399 0.000000 4 1 0 -1.374208 -0.793399 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 H 1.586799 0.000000 3 H 1.586799 2.748416 0.000000 4 H 1.586799 2.748416 2.748416 0.000000 Stoichiometry AlH3 Framework group D3H[O(Al),3C2(H)] 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 1 0 0.000000 1.586799 0.000000 3 1 0 1.374208 -0.793399 0.000000 4 1 0 -1.374208 -0.793399 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7691487 132.7691487 66.3845744 Standard basis: 6-31G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 13.5836222708 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= 34 RedAO= T EigKep= 2.07D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 6 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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') (A1') (E') (E') (A2") (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1062406. 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) = -244.206938916 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -56.05087 -4.14109 -2.69944 -2.69059 -2.69059 Alpha occ. eigenvalues -- -0.42269 -0.30635 -0.30635 Alpha virt. eigenvalues -- -0.07118 0.05899 0.06672 0.06672 0.10951 Alpha virt. eigenvalues -- 0.19421 0.19907 0.19907 0.45391 0.45391 Alpha virt. eigenvalues -- 0.57455 0.58463 0.58463 0.95661 1.05710 Alpha virt. eigenvalues -- 1.05710 2.01295 2.05437 2.08894 2.14252 Alpha virt. eigenvalues -- 2.14252 2.19361 2.19361 2.51959 2.67567 Alpha virt. eigenvalues -- 2.67567 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (A2")--O (E')--O (E')--O Eigenvalues -- -56.05087 -4.14109 -2.69944 -2.69059 -2.69059 1 1 Al 1S 0.99683 -0.26160 0.00000 0.00000 0.00000 2 2S 0.01260 1.02324 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99250 4 2PY 0.00000 0.00000 0.00000 0.99250 0.00000 5 2PZ 0.00000 0.00000 0.99256 0.00000 0.00000 6 3S -0.02618 0.07179 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03070 8 3PY 0.00000 0.00000 0.00000 0.03070 0.00000 9 3PZ 0.00000 0.00000 0.03039 0.00000 0.00000 10 4S 0.00363 -0.01278 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00638 12 4PY 0.00000 0.00000 0.00000 -0.00638 0.00000 13 4PZ 0.00000 0.00000 -0.00929 0.00000 0.00000 14 5XX 0.00924 -0.01927 0.00000 -0.00101 0.00000 15 5YY 0.00924 -0.01927 0.00000 0.00101 0.00000 16 5ZZ 0.00930 -0.01878 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00117 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 H 1S -0.00007 0.00034 0.00000 0.00138 0.00000 21 2S 0.00037 -0.00110 0.00000 -0.00340 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00015 23 3PY 0.00016 -0.00077 0.00000 -0.00158 0.00000 24 3PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 25 3 H 1S -0.00007 0.00034 0.00000 -0.00069 0.00119 26 2S 0.00037 -0.00110 0.00000 0.00170 -0.00295 27 3PX 0.00014 -0.00067 0.00000 0.00062 -0.00122 28 3PY -0.00008 0.00039 0.00000 -0.00051 0.00062 29 3PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 30 4 H 1S -0.00007 0.00034 0.00000 -0.00069 -0.00119 31 2S 0.00037 -0.00110 0.00000 0.00170 0.00295 32 3PX -0.00014 0.00067 0.00000 -0.00062 -0.00122 33 3PY -0.00008 0.00039 0.00000 -0.00051 -0.00062 34 3PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--V (A1')--V Eigenvalues -- -0.42269 -0.30635 -0.30635 -0.07118 0.05899 1 1 Al 1S 0.05139 0.00000 0.00000 0.00000 0.02993 2 2S -0.25143 0.00000 0.00000 0.00000 -0.14599 3 2PX 0.00000 -0.15562 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.15562 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.18620 0.00000 6 3S 0.56620 0.00000 0.00000 0.00000 0.40061 7 3PX 0.00000 0.35153 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.35153 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.51126 0.00000 10 4S 0.12755 0.00000 0.00000 0.00000 1.39662 11 4PX 0.00000 0.08544 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08544 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.59766 0.00000 14 5XX -0.00574 0.00000 -0.06393 0.00000 -0.06126 15 5YY -0.00574 0.00000 0.06393 0.00000 -0.06126 16 5ZZ -0.05104 0.00000 0.00000 0.00000 0.15137 17 5XY 0.00000 -0.07382 0.00000 0.00000 0.00000 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 H 1S 0.15385 0.00000 0.27880 0.00000 -0.15810 21 2S 0.13883 0.00000 0.32749 0.00000 -0.76895 22 3PX 0.00000 0.00311 0.00000 0.00000 0.00000 23 3PY -0.01033 0.00000 -0.00785 0.00000 -0.00135 24 3PZ 0.00000 0.00000 0.00000 0.01029 0.00000 25 3 H 1S 0.15385 0.24145 -0.13940 0.00000 -0.15810 26 2S 0.13883 0.28362 -0.16375 0.00000 -0.76895 27 3PX -0.00895 -0.00511 0.00474 0.00000 -0.00117 28 3PY 0.00517 0.00474 0.00037 0.00000 0.00067 29 3PZ 0.00000 0.00000 0.00000 0.01029 0.00000 30 4 H 1S 0.15385 -0.24145 -0.13940 0.00000 -0.15810 31 2S 0.13883 -0.28362 -0.16375 0.00000 -0.76895 32 3PX 0.00895 -0.00511 -0.00474 0.00000 0.00117 33 3PY 0.00517 -0.00474 0.00037 0.00000 0.00067 34 3PZ 0.00000 0.00000 0.00000 0.01029 0.00000 11 12 13 14 15 (E')--V (E')--V (A1')--V (A2")--V (E')--V Eigenvalues -- 0.06672 0.06672 0.10951 0.19421 0.19907 1 1 Al 1S 0.00000 0.00000 0.06187 0.00000 0.00000 2 2S 0.00000 0.00000 -0.09864 0.00000 0.00000 3 2PX -0.03741 0.00000 0.00000 0.00000 -0.28247 4 2PY 0.00000 -0.03741 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.26760 0.00000 6 3S 0.00000 0.00000 1.92168 0.00000 0.00000 7 3PX 0.15573 0.00000 0.00000 0.00000 1.43570 8 3PY 0.00000 0.15573 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.28719 0.00000 10 4S 0.00000 0.00000 -1.77708 0.00000 0.00000 11 4PX 1.36100 0.00000 0.00000 0.00000 -0.66504 12 4PY 0.00000 1.36100 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -1.20523 0.00000 14 5XX 0.00000 0.10868 -0.08532 0.00000 0.00000 15 5YY 0.00000 -0.10868 -0.08532 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.05623 0.00000 0.00000 17 5XY 0.12550 0.00000 0.00000 0.00000 0.10150 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 H 1S 0.00000 -0.12004 -0.01574 0.00000 0.00000 21 2S 0.00000 -0.88073 -0.00252 0.00000 0.00000 22 3PX 0.01700 0.00000 0.00000 0.00000 0.01905 23 3PY 0.00000 0.00445 -0.01502 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00688 0.00000 25 3 H 1S -0.10396 0.06002 -0.01574 0.00000 -0.01428 26 2S -0.76273 0.44037 -0.00252 0.00000 -0.50047 27 3PX 0.00759 0.00543 -0.01301 0.00000 -0.00805 28 3PY 0.00543 0.01386 0.00751 0.00000 0.01565 29 3PZ 0.00000 0.00000 0.00000 0.00688 0.00000 30 4 H 1S 0.10396 0.06002 -0.01574 0.00000 0.01428 31 2S 0.76273 0.44037 -0.00252 0.00000 0.50047 32 3PX 0.00759 -0.00543 0.01301 0.00000 -0.00805 33 3PY -0.00543 0.01386 0.00751 0.00000 -0.01565 34 3PZ 0.00000 0.00000 0.00000 0.00688 0.00000 16 17 18 19 20 (E')--V (E")--V (E")--V (A1')--V (E')--V Eigenvalues -- 0.19907 0.45391 0.45391 0.57455 0.58463 1 1 Al 1S 0.00000 0.00000 0.00000 0.00316 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00164 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.28247 0.00000 0.00000 0.00000 0.03747 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.03702 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.43570 0.00000 0.00000 0.00000 -0.45393 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 1.13680 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.66504 0.00000 0.00000 0.00000 -0.79294 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.08790 0.00000 0.00000 0.60281 0.90811 15 5YY -0.08790 0.00000 0.00000 0.60281 -0.90811 16 5ZZ 0.00000 0.00000 0.00000 -0.99895 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.98389 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.98389 0.00000 0.00000 20 2 H 1S -0.01649 0.00000 0.00000 0.08168 -0.22983 21 2S -0.57789 0.00000 0.00000 -0.80739 1.38824 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.01708 0.00000 0.00000 -0.00534 0.01035 24 3PZ 0.00000 0.00000 0.05275 0.00000 0.00000 25 3 H 1S 0.00824 0.00000 0.00000 0.08168 0.11491 26 2S 0.28894 0.00000 0.00000 -0.80739 -0.69412 27 3PX 0.01565 0.00000 0.00000 -0.00462 0.01091 28 3PY 0.01002 0.00000 0.00000 0.00267 0.02924 29 3PZ 0.00000 0.04568 -0.02637 0.00000 0.00000 30 4 H 1S 0.00824 0.00000 0.00000 0.08168 0.11491 31 2S 0.28894 0.00000 0.00000 -0.80739 -0.69412 32 3PX -0.01565 0.00000 0.00000 0.00462 -0.01091 33 3PY 0.01002 0.00000 0.00000 0.00267 0.02924 34 3PZ 0.00000 -0.04568 -0.02637 0.00000 0.00000 21 22 23 24 25 (E')--V (A1')--V (E')--V (E')--V (A2')--V Eigenvalues -- 0.58463 0.95661 1.05710 1.05710 2.01295 1 1 Al 1S 0.00000 -0.02263 0.00000 0.00000 0.00000 2 2S 0.00000 0.14151 0.00000 0.00000 0.00000 3 2PX 0.03747 0.00000 0.00000 0.10629 0.00000 4 2PY 0.00000 0.00000 0.10629 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.42188 0.00000 0.00000 0.00000 7 3PX -0.45393 0.00000 0.00000 -0.26377 0.00000 8 3PY 0.00000 0.00000 -0.26377 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 1.08146 0.00000 0.00000 0.00000 11 4PX -0.79294 0.00000 0.00000 0.46999 0.00000 12 4PY 0.00000 0.00000 0.46999 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.02267 0.36957 0.00000 0.00000 15 5YY 0.00000 0.02267 -0.36957 0.00000 0.00000 16 5ZZ 0.00000 0.43576 0.00000 0.00000 0.00000 17 5XY 1.04860 0.00000 0.00000 0.42674 0.00000 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 H 1S 0.00000 0.78972 1.13100 0.00000 0.00000 21 2S 0.00000 -0.99983 -1.03715 0.00000 0.00000 22 3PX 0.03554 0.00000 0.00000 0.06873 0.57735 23 3PY 0.00000 -0.01460 0.03365 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.19904 0.78972 -0.56550 0.97948 0.00000 26 2S 1.20225 -0.99983 0.51857 -0.89820 0.00000 27 3PX 0.01665 -0.01264 0.01519 0.04242 -0.28868 28 3PY 0.01091 0.00730 0.05996 0.01519 -0.50000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.19904 0.78972 -0.56550 -0.97948 0.00000 31 2S -1.20225 -0.99983 0.51857 0.89820 0.00000 32 3PX 0.01665 0.01264 -0.01519 0.04242 -0.28868 33 3PY -0.01091 0.00730 0.05996 -0.01519 0.50000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A1')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.05437 2.08894 2.14252 2.14252 2.19361 1 1 Al 1S 0.13986 0.00000 0.00000 0.00000 0.00000 2 2S -0.55468 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.04075 5 2PZ 0.00000 0.04352 0.00000 0.00000 0.00000 6 3S 7.58182 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.25904 9 3PZ 0.00000 -0.18335 0.00000 0.00000 0.00000 10 4S -0.61352 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.10233 13 4PZ 0.00000 -0.02461 0.00000 0.00000 0.00000 14 5XX -3.01277 0.00000 0.00000 0.00000 -0.17913 15 5YY -3.01277 0.00000 0.00000 0.00000 0.17913 16 5ZZ -3.05868 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.28651 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.28651 0.00000 20 2 H 1S 0.16284 0.00000 0.00000 0.00000 -0.12872 21 2S -0.23774 0.00000 0.00000 0.00000 0.26289 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.05950 0.00000 0.00000 0.00000 -0.15087 24 3PZ 0.00000 0.58591 0.00000 0.83505 0.00000 25 3 H 1S 0.16284 0.00000 0.00000 0.00000 0.06436 26 2S -0.23774 0.00000 0.00000 0.00000 -0.13145 27 3PX 0.05153 0.00000 0.00000 0.00000 0.42320 28 3PY -0.02975 0.00000 0.00000 0.00000 0.58214 29 3PZ 0.00000 0.58591 0.72318 -0.41753 0.00000 30 4 H 1S 0.16284 0.00000 0.00000 0.00000 0.06436 31 2S -0.23774 0.00000 0.00000 0.00000 -0.13145 32 3PX -0.05153 0.00000 0.00000 0.00000 -0.42320 33 3PY -0.02975 0.00000 0.00000 0.00000 0.58214 34 3PZ 0.00000 0.58591 -0.72318 -0.41753 0.00000 31 32 33 34 (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.19361 2.51959 2.67567 2.67567 1 1 Al 1S 0.00000 0.02336 0.00000 0.00000 2 2S 0.00000 -0.12937 0.00000 0.00000 3 2PX 0.04075 0.00000 0.00000 -0.11268 4 2PY 0.00000 0.00000 -0.11268 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.87429 0.00000 0.00000 7 3PX -0.25904 0.00000 0.00000 0.84937 8 3PY 0.00000 0.00000 0.84937 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.47791 0.00000 0.00000 11 4PX -0.10233 0.00000 0.00000 0.03383 12 4PY 0.00000 0.00000 0.03383 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -1.27707 -0.58076 0.00000 15 5YY 0.00000 -1.27707 0.58076 0.00000 16 5ZZ 0.00000 -0.63811 0.00000 0.00000 17 5XY -0.20684 0.00000 0.00000 -0.67061 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.01108 -0.15873 0.00000 21 2S 0.00000 0.40732 -0.60615 0.00000 22 3PX 0.82647 0.00000 0.00000 0.15959 23 3PY 0.00000 -0.67129 0.96320 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.11148 0.01108 0.07937 -0.13747 26 2S 0.22767 0.40732 0.30308 -0.52494 27 3PX 0.09347 -0.58135 -0.34797 0.76230 28 3PY 0.42320 0.33564 0.36049 -0.34797 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.11148 0.01108 0.07937 0.13747 31 2S -0.22767 0.40732 0.30308 0.52494 32 3PX 0.09347 0.58135 0.34797 0.76230 33 3PY -0.42320 0.33564 0.36049 0.34797 34 3PZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.12948 2 2S -0.53608 2.22081 3 2PX 0.00000 0.00000 2.01856 4 2PY 0.00000 0.00000 0.00000 2.01856 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.97034 6 3S -0.03157 -0.13845 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.04847 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04847 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06034 10 4S 0.02704 -0.09021 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.03927 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.03927 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01844 14 5XX 0.02790 -0.03632 0.00000 0.01788 0.00000 15 5YY 0.02790 -0.03632 0.00000 -0.01788 0.00000 16 5ZZ 0.02313 -0.01254 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.02065 0.00000 0.00000 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 H 1S 0.01549 -0.07667 0.00000 -0.08404 0.00000 21 2S 0.01559 -0.07206 0.00000 -0.10869 0.00000 22 3PX 0.00000 0.00000 -0.00126 0.00000 0.00000 23 3PY -0.00034 0.00362 0.00000 -0.00070 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 25 3 H 1S 0.01549 -0.07667 -0.07278 0.04202 0.00000 26 2S 0.01559 -0.07206 -0.09412 0.05434 0.00000 27 3PX -0.00030 0.00313 -0.00084 -0.00024 0.00000 28 3PY 0.00017 -0.00181 -0.00024 -0.00112 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 30 4 H 1S 0.01549 -0.07667 0.07278 0.04202 0.00000 31 2S 0.01559 -0.07206 0.09412 0.05434 0.00000 32 3PX 0.00030 -0.00313 -0.00084 0.00024 0.00000 33 3PY 0.00017 -0.00181 0.00024 -0.00112 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 6 7 8 9 10 6 3S 0.65283 7 3PX 0.00000 0.24903 8 3PY 0.00000 0.00000 0.24903 9 3PZ 0.00000 0.00000 0.00000 0.00185 10 4S 0.14242 0.00000 0.00000 0.00000 0.03289 11 4PX 0.00000 0.05967 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05967 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 14 5XX -0.00975 0.00000 -0.04501 0.00000 -0.00090 15 5YY -0.00975 0.00000 0.04501 0.00000 -0.00090 16 5ZZ -0.06098 0.00000 0.00000 0.00000 -0.01247 17 5XY 0.00000 -0.05197 0.00000 0.00000 0.00000 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 H 1S 0.17427 0.00000 0.19610 0.00000 0.03924 21 2S 0.15703 0.00000 0.23004 0.00000 0.03545 22 3PX 0.00000 0.00217 0.00000 0.00000 0.00000 23 3PY -0.01182 0.00000 -0.00561 0.00000 -0.00261 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 3 H 1S 0.17427 0.16982 -0.09805 0.00000 0.03924 26 2S 0.15703 0.19922 -0.11502 0.00000 0.03545 27 3PX -0.01023 -0.00367 0.00337 0.00000 -0.00226 28 3PY 0.00591 0.00337 0.00023 0.00000 0.00131 29 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4 H 1S 0.17427 -0.16982 -0.09805 0.00000 0.03924 31 2S 0.15703 -0.19922 -0.11502 0.00000 0.03545 32 3PX 0.01023 -0.00367 -0.00337 0.00000 0.00226 33 3PY 0.00591 -0.00337 0.00023 0.00000 0.00131 34 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 11 12 13 14 15 11 4PX 0.01468 12 4PY 0.00000 0.01468 13 4PZ 0.00000 0.00000 0.00017 14 5XX 0.00000 -0.01091 0.00000 0.00915 15 5YY 0.00000 0.01091 0.00000 -0.00720 0.00915 16 5ZZ 0.00000 0.00000 0.00000 0.00148 0.00148 17 5XY -0.01260 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.04762 0.00000 -0.03743 0.03387 21 2S 0.00000 0.05600 0.00000 -0.04341 0.04032 22 3PX 0.00053 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00132 0.00000 0.00116 -0.00086 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.04124 -0.02381 0.00000 0.01604 -0.01960 26 2S 0.04850 -0.02800 0.00000 0.01939 -0.02248 27 3PX -0.00086 0.00080 0.00000 -0.00048 0.00074 28 3PY 0.00080 0.00007 0.00000 -0.00012 -0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04124 -0.02381 0.00000 0.01604 -0.01960 31 2S -0.04850 -0.02800 0.00000 0.01939 -0.02248 32 3PX -0.00086 -0.00080 0.00000 0.00048 -0.00074 33 3PY -0.00080 0.00007 0.00000 -0.00012 -0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00609 17 5XY 0.00000 0.01090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.01572 0.00000 0.00000 0.00000 0.20280 21 2S -0.01412 0.00000 0.00000 0.00000 0.22532 22 3PX 0.00000 -0.00046 0.00000 0.00000 0.00000 23 3PY 0.00109 0.00000 0.00000 0.00000 -0.00756 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.01572 -0.03565 0.00000 0.00000 -0.03039 26 2S -0.01412 -0.04187 0.00000 0.00000 -0.04858 27 3PX 0.00094 0.00076 0.00000 0.00000 -0.00011 28 3PY -0.00054 -0.00070 0.00000 0.00000 0.00179 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01572 0.03565 0.00000 0.00000 -0.03039 31 2S -0.01412 0.04187 0.00000 0.00000 -0.04858 32 3PX -0.00094 0.00076 0.00000 0.00000 0.00011 33 3PY -0.00054 0.00070 0.00000 0.00000 0.00179 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.25308 22 3PX 0.00000 0.00002 23 3PY -0.00799 0.00000 0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.04858 0.00150 -0.00099 0.00000 0.20280 26 2S -0.06871 0.00176 -0.00030 0.00000 0.22532 27 3PX 0.00062 -0.00003 0.00011 0.00000 -0.00655 28 3PY 0.00168 0.00003 -0.00011 0.00000 0.00378 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04858 -0.00150 -0.00099 0.00000 -0.03039 31 2S -0.06871 -0.00176 -0.00030 0.00000 -0.04858 32 3PX -0.00062 -0.00003 -0.00011 0.00000 0.00161 33 3PY 0.00168 -0.00003 -0.00011 0.00000 -0.00080 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.25308 27 3PX -0.00692 0.00026 28 3PY 0.00400 -0.00014 0.00010 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04858 -0.00161 -0.00080 0.00000 0.20280 31 2S -0.06871 -0.00114 -0.00138 0.00000 0.22532 32 3PX 0.00114 -0.00015 0.00004 0.00000 0.00655 33 3PY -0.00138 -0.00004 0.00001 0.00000 0.00378 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.25308 32 3PX 0.00692 0.00026 33 3PY 0.00400 0.00014 0.00010 34 3PZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.12948 2 2S -0.13187 2.22081 3 2PX 0.00000 0.00000 2.01856 4 2PY 0.00000 0.00000 0.00000 2.01856 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.97034 6 3S -0.00016 -0.03633 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01235 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01235 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01537 10 4S 0.00069 -0.02015 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00251 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00251 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00118 14 5XX 0.00005 -0.00501 0.00000 0.00000 0.00000 15 5YY 0.00005 -0.00501 0.00000 0.00000 0.00000 16 5ZZ 0.00004 -0.00173 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00001 -0.00108 0.00000 -0.00190 0.00000 21 2S 0.00021 -0.00878 0.00000 -0.00721 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00005 0.00000 0.00002 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00001 -0.00108 -0.00142 -0.00047 0.00000 26 2S 0.00021 -0.00878 -0.00540 -0.00180 0.00000 27 3PX 0.00000 -0.00004 0.00002 0.00000 0.00000 28 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00001 -0.00108 -0.00142 -0.00047 0.00000 31 2S 0.00021 -0.00878 -0.00540 -0.00180 0.00000 32 3PX 0.00000 -0.00004 0.00002 0.00000 0.00000 33 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.65283 7 3PX 0.00000 0.24903 8 3PY 0.00000 0.00000 0.24903 9 3PZ 0.00000 0.00000 0.00000 0.00185 10 4S 0.11930 0.00000 0.00000 0.00000 0.03289 11 4PX 0.00000 0.03939 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.03939 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 14 5XX -0.00715 0.00000 0.00000 0.00000 -0.00053 15 5YY -0.00715 0.00000 0.00000 0.00000 -0.00053 16 5ZZ -0.04472 0.00000 0.00000 0.00000 -0.00730 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.03803 0.00000 0.07293 0.00000 0.00890 21 2S 0.07845 0.00000 0.12672 0.00000 0.01995 22 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 23 3PY 0.00155 0.00000 0.00101 0.00000 0.00014 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.03803 0.05469 0.01823 0.00000 0.00890 26 2S 0.07845 0.09504 0.03168 0.00000 0.01995 27 3PX 0.00117 0.00041 0.00040 0.00000 0.00010 28 3PY 0.00039 0.00040 0.00001 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.03803 0.05469 0.01823 0.00000 0.00890 31 2S 0.07845 0.09504 0.03168 0.00000 0.01995 32 3PX 0.00117 0.00041 0.00040 0.00000 0.00010 33 3PY 0.00039 0.00040 0.00001 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.01468 12 4PY 0.00000 0.01468 13 4PZ 0.00000 0.00000 0.00017 14 5XX 0.00000 0.00000 0.00000 0.00915 15 5YY 0.00000 0.00000 0.00000 -0.00240 0.00915 16 5ZZ 0.00000 0.00000 0.00000 0.00049 0.00049 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.01414 0.00000 -0.00160 0.01382 21 2S 0.00000 0.03315 0.00000 -0.01161 0.02116 22 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00004 0.00025 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.01061 0.00354 0.00000 0.00508 -0.00263 26 2S 0.02486 0.00829 0.00000 0.00893 -0.00746 27 3PX -0.00002 0.00002 0.00000 0.00007 -0.00009 28 3PY 0.00002 0.00000 0.00000 -0.00002 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.01061 0.00354 0.00000 0.00508 -0.00263 31 2S 0.02486 0.00829 0.00000 0.00893 -0.00746 32 3PX -0.00002 0.00002 0.00000 0.00007 -0.00009 33 3PY 0.00002 0.00000 0.00000 -0.00002 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00609 17 5XY 0.00000 0.01090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00067 0.00000 0.00000 0.00000 0.20280 21 2S -0.00378 0.00000 0.00000 0.00000 0.14832 22 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 23 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00067 0.00976 0.00000 0.00000 0.00000 26 2S -0.00378 0.00808 0.00000 0.00000 -0.00094 27 3PX -0.00002 0.00016 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00067 0.00976 0.00000 0.00000 0.00000 31 2S -0.00378 0.00808 0.00000 0.00000 -0.00094 32 3PX -0.00002 0.00016 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.25308 22 3PX 0.00000 0.00002 23 3PY 0.00000 0.00000 0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00094 0.00000 0.00000 0.00000 0.20280 26 2S -0.00780 0.00002 0.00000 0.00000 0.14832 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00094 0.00000 0.00000 0.00000 0.00000 31 2S -0.00780 0.00002 0.00000 0.00000 -0.00094 32 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.25308 27 3PX 0.00000 0.00026 28 3PY 0.00000 0.00000 0.00010 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00094 0.00000 0.00000 0.00000 0.20280 31 2S -0.00780 0.00002 0.00000 0.00000 0.14832 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.25308 32 3PX 0.00000 0.00026 33 3PY 0.00000 0.00000 0.00010 34 3PZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Al 1S 1.99892 2 2S 1.99100 3 2PX 1.99007 4 2PY 1.99007 5 2PZ 1.98453 6 3S 1.03073 7 3PX 0.57737 8 3PY 0.57737 9 3PZ 0.01685 10 4S 0.21132 11 4PX 0.12255 12 4PY 0.12255 13 4PZ -0.00138 14 5XX 0.00947 15 5YY 0.00947 16 5ZZ -0.06010 17 5XY 0.04686 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.49181 21 2S 0.63223 22 3PX 0.00021 23 3PY 0.00319 24 3PZ 0.00000 25 3 H 1S 0.49181 26 2S 0.63223 27 3PX 0.00245 28 3PY 0.00096 29 3PZ 0.00000 30 4 H 1S 0.49181 31 2S 0.63223 32 3PX 0.00245 33 3PY 0.00096 34 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.436126 0.393845 0.393845 0.393845 2 H 0.393845 0.752888 -0.009643 -0.009643 3 H 0.393845 -0.009643 0.752888 -0.009643 4 H 0.393845 -0.009643 -0.009643 0.752888 Mulliken charges: 1 1 Al 0.382340 2 H -0.127447 3 H -0.127447 4 H -0.127447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.000000 Electronic spatial extent (au): = 62.3876 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= -17.9458 YY= -17.9458 ZZ= -11.7395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0688 YY= -2.0688 ZZ= 4.1375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2189 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2189 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.0113 YYYY= -59.0113 ZZZZ= -14.3410 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.6704 XXZZ= -12.0144 YYZZ= -12.0144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.358362227076D+01 E-N=-6.088412040082D+02 KE= 2.432410295222D+02 Symmetry A1 KE= 2.025930195781D+02 Symmetry A2 KE= 2.729140035275D-31 Symmetry B1 KE= 2.101753970234D+01 Symmetry B2 KE= 1.963047024169D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -56.050871 79.153513 2 (A1')--O -4.141088 10.771918 3 (A2")--O -2.699438 9.815235 4 (E')--O -2.690587 9.813826 5 (E')--O -2.690587 9.813826 6 (A1')--O -0.422693 0.862309 7 (E')--O -0.306348 0.694943 8 (E')--O -0.306348 0.694943 9 (A2")--V -0.071181 0.560299 10 (A1')--V 0.058988 0.763373 11 (E')--V 0.066721 0.344564 12 (E')--V 0.066721 0.344564 13 (A1')--V 0.109508 0.946312 14 (A2")--V 0.194208 1.131223 15 (E')--V 0.199069 1.305612 16 (E')--V 0.199069 1.305612 17 (E")--V 0.453915 1.129974 18 (E")--V 0.453915 1.129974 19 (A1')--V 0.574550 1.194108 20 (E')--V 0.584625 1.201138 21 (E')--V 0.584625 1.201138 22 (A1')--V 0.956612 2.200713 23 (E')--V 1.057097 2.352175 24 (E')--V 1.057097 2.352175 25 (A2')--V 2.012952 2.750087 26 (A1')--V 2.054368 5.975203 27 (A2")--V 2.088936 2.843883 28 (E")--V 2.142517 2.889845 29 (E")--V 2.142517 2.889845 30 (E')--V 2.193606 2.955022 31 (E')--V 2.193606 2.955022 32 (A1')--V 2.519593 3.395294 33 (E')--V 2.675666 3.602837 34 (E')--V 2.675666 3.602837 Total kinetic energy from orbitals= 2.432410295222D+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 Analyzing the SCF density Job title: NPA_AlH3_MO Storage needed: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.23017 2 Al 1 S Cor( 2S) 1.99959 -4.88895 3 Al 1 S Val( 3S) 0.93603 -0.17310 4 Al 1 S Ryd( 4S) 0.00000 0.13076 5 Al 1 S Ryd( 5S) 0.00000 2.06838 6 Al 1 px Cor( 2p) 1.99972 -2.68559 7 Al 1 px Val( 3p) 0.45640 0.08762 8 Al 1 px Ryd( 4p) 0.00000 0.18077 9 Al 1 py Cor( 2p) 1.99972 -2.68559 10 Al 1 py Val( 3p) 0.45640 0.08762 11 Al 1 py Ryd( 4p) 0.00000 0.18077 12 Al 1 pz Cor( 2p) 1.99929 -2.69850 13 Al 1 pz Val( 3p) 0.00071 -0.04466 14 Al 1 pz Ryd( 4p) 0.00000 0.16768 15 Al 1 dxy Ryd( 3d) 0.00775 0.82571 16 Al 1 dxz Ryd( 3d) 0.00000 0.50221 17 Al 1 dyz Ryd( 3d) 0.00000 0.50221 18 Al 1 dx2y2 Ryd( 3d) 0.00775 0.82571 19 Al 1 dz2 Ryd( 3d) 0.00178 0.64972 20 H 2 S Val( 1S) 1.37712 -0.19092 21 H 2 S Ryd( 2S) 0.00018 0.87158 22 H 2 px Ryd( 2p) 0.00001 2.11001 23 H 2 py Ryd( 2p) 0.00099 2.49533 24 H 2 pz Ryd( 2p) 0.00000 2.09215 25 H 3 S Val( 1S) 1.37712 -0.19092 26 H 3 S Ryd( 2S) 0.00018 0.87158 27 H 3 px Ryd( 2p) 0.00074 2.39900 28 H 3 py Ryd( 2p) 0.00025 2.20634 29 H 3 pz Ryd( 2p) 0.00000 2.09215 30 H 4 S Val( 1S) 1.37712 -0.19092 31 H 4 S Ryd( 2S) 0.00018 0.87158 32 H 4 px Ryd( 2p) 0.00074 2.39900 33 H 4 py Ryd( 2p) 0.00025 2.20634 34 H 4 pz Ryd( 2p) 0.00000 2.09215 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 1.13488 9.99832 1.84952 0.01728 11.86512 H 2 -0.37829 0.00000 1.37712 0.00117 1.37829 H 3 -0.37829 0.00000 1.37712 0.00117 1.37829 H 4 -0.37829 0.00000 1.37712 0.00117 1.37829 ======================================================================= * Total * 0.00000 9.99832 5.98088 0.02080 16.00000 Natural Population -------------------------------------------------------- Core 9.99832 ( 99.9832% of 10) Valence 5.98088 ( 99.6813% of 6) Natural Minimal Basis 15.97920 ( 99.8700% of 16) Natural Rydberg Basis 0.02080 ( 0.1300% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.94)3p( 0.91)3d( 0.02) H 2 1S( 1.38) H 3 1S( 1.38) H 4 1S( 1.38) 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 15.91433 0.08567 5 3 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99832 ( 99.983% of 10) Valence Lewis 5.91601 ( 98.600% of 6) ================== ============================ Total Lewis 15.91433 ( 99.465% of 16) ----------------------------------------------------- Valence non-Lewis 0.08507 ( 0.532% of 16) Rydberg non-Lewis 0.00060 ( 0.004% of 16) ================== ============================ Total non-Lewis 0.08567 ( 0.535% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97200) BD ( 1)Al 1 - H 2 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1055 -0.0249 ( 69.45%) 0.8334* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0000 -0.0267 0.0000 2. (1.97200) BD ( 1)Al 1 - H 3 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 -0.0914 0.0000 0.0000 0.0528 -0.0249 ( 69.45%) 0.8334* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 -0.0231 0.0133 0.0000 3. (1.97200) BD ( 1)Al 1 - H 4 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 -0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 0.0914 0.0000 0.0000 0.0528 -0.0249 ( 69.45%) 0.8334* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0231 0.0133 0.0000 4. (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 5. (1.99959) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 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. (1.99972) 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 7. (1.99972) 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 8. (1.99929) 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 9. (0.00071) LP*( 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 1.0000 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00003) RY*( 1)Al 1 s( 0.19%)p 0.00( 0.00%)d99.99( 99.81%) 11. (0.00000) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3)Al 1 s( 0.00%)p 1.00(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( 1.67%)d58.88( 98.33%) 16. (0.00000) RY*( 7)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 8)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00( 1.67%)d58.88( 98.33%) 19. (0.00000) RY*(10)Al 1 s(100.00%) 20. (0.00018) RY*( 1) H 2 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 0.0000 -0.0315 0.0000 21. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 2 s( 0.17%)p99.99( 99.83%) 23. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00018) RY*( 1) H 3 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 -0.0273 0.0158 0.0000 25. (0.00000) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 26. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 27. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00018) RY*( 1) H 4 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 0.0273 0.0158 0.0000 29. (0.00000) RY*( 2) H 4 s( 0.13%)p99.99( 99.87%) 30. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 31. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 32. (0.02812) BD*( 1)Al 1 - H 2 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1055 -0.0249 ( 30.55%) -0.5527* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0000 -0.0267 0.0000 33. (0.02812) BD*( 1)Al 1 - H 3 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 -0.0914 0.0000 0.0000 0.0528 -0.0249 ( 30.55%) -0.5527* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 -0.0231 0.0133 0.0000 34. (0.02812) BD*( 1)Al 1 - H 4 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 -0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 0.0914 0.0000 0.0000 0.0528 -0.0249 ( 30.55%) -0.5527* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0231 0.0133 0.0000 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 / 33. BD*( 1)Al 1 - H 3 5.40 0.56 0.049 1. BD ( 1)Al 1 - H 2 / 34. BD*( 1)Al 1 - H 4 5.40 0.56 0.049 2. BD ( 1)Al 1 - H 3 / 32. BD*( 1)Al 1 - H 2 5.40 0.56 0.049 2. BD ( 1)Al 1 - H 3 / 34. BD*( 1)Al 1 - H 4 5.40 0.56 0.049 3. BD ( 1)Al 1 - H 4 / 32. BD*( 1)Al 1 - H 2 5.40 0.56 0.049 3. BD ( 1)Al 1 - H 4 / 33. BD*( 1)Al 1 - H 3 5.40 0.56 0.049 5. CR ( 2)Al 1 / 32. BD*( 1)Al 1 - H 2 0.74 5.09 0.055 5. CR ( 2)Al 1 / 33. BD*( 1)Al 1 - H 3 0.74 5.09 0.055 5. CR ( 2)Al 1 / 34. BD*( 1)Al 1 - H 4 0.74 5.09 0.055 8. CR ( 5)Al 1 / 9. LP*( 1)Al 1 1.18 2.65 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3Al) 1. BD ( 1)Al 1 - H 2 1.97200 -0.36380 33(g),34(g) 2. BD ( 1)Al 1 - H 3 1.97200 -0.36380 32(g),34(g) 3. BD ( 1)Al 1 - H 4 1.97200 -0.36380 32(g),33(g) 4. CR ( 1)Al 1 2.00000 -55.23017 5. CR ( 2)Al 1 1.99959 -4.88891 32(g),33(g),34(g) 6. CR ( 3)Al 1 1.99972 -2.68559 7. CR ( 4)Al 1 1.99972 -2.68559 8. CR ( 5)Al 1 1.99929 -2.69850 9(g) 9. LP*( 1)Al 1 0.00071 -0.04593 10. RY*( 1)Al 1 0.00003 0.64460 11. RY*( 2)Al 1 0.00000 0.18077 12. RY*( 3)Al 1 0.00000 0.18077 13. RY*( 4)Al 1 0.00000 0.13076 14. RY*( 5)Al 1 0.00000 0.16895 15. RY*( 6)Al 1 0.00000 0.79440 16. RY*( 7)Al 1 0.00000 0.50221 17. RY*( 8)Al 1 0.00000 0.50221 18. RY*( 9)Al 1 0.00000 0.79440 19. RY*( 10)Al 1 0.00000 2.06838 20. RY*( 1) H 2 0.00018 0.87095 21. RY*( 2) H 2 0.00001 2.11001 22. RY*( 3) H 2 0.00000 2.49543 23. RY*( 4) H 2 0.00000 2.09215 24. RY*( 1) H 3 0.00018 0.87095 25. RY*( 2) H 3 0.00000 2.39909 26. RY*( 3) H 3 0.00001 2.20634 27. RY*( 4) H 3 0.00000 2.09215 28. RY*( 1) H 4 0.00018 0.87095 29. RY*( 2) H 4 0.00000 2.39909 30. RY*( 3) H 4 0.00001 2.20634 31. RY*( 4) H 4 0.00000 2.09215 32. BD*( 1)Al 1 - H 2 0.02812 0.19668 33. BD*( 1)Al 1 - H 3 0.02812 0.19668 34. BD*( 1)Al 1 - H 4 0.02812 0.19668 ------------------------------- Total Lewis 15.91433 ( 99.4646%) Valence non-Lewis 0.08507 ( 0.5317%) Rydberg non-Lewis 0.00060 ( 0.0037%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-280|SP|RB3LYP|6-31G(d,p)|Al1H3|NPA11|14-Oct -2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NPA_AlH3 _MO||0,1|Al,0,0.,0.,0.|H,0,0.,1.58679861,0.|H,0,1.37420791,-0.79339931 ,0.|H,0,-1.37420791,-0.79339931,0.||Version=EM64W-G09RevD.01|State=1-A 1'|HF=-244.2069389|RMSD=2.544e-009|Dipole=0.,0.,0.|Quadrupole=-1.53807 05,-1.5380705,3.0761411,0.,0.,0.|PG=D03H [O(Al1),3C2(H1)]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 14:41:45 2013.