Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3372. 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_NH3AlH3_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_NH3AlH3_MO -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.64258 0.94257 0.1172 H -1.64258 -0.36975 -0.8749 H -1.64263 -0.57279 0.75766 H 1.07488 -1.56879 -0.19497 H 1.0749 0.95332 -1.26106 H 1.07472 0.61558 1.45612 N -1.27491 -0.00001 -0.00001 Al 0.81751 -0.00001 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.642577 0.942571 0.117201 2 1 0 -1.642580 -0.369750 -0.874896 3 1 0 -1.642628 -0.572787 0.757662 4 1 0 1.074882 -1.568787 -0.194966 5 1 0 1.074895 0.953319 -1.261062 6 1 0 1.074716 0.615575 1.456119 7 7 0 -1.274906 -0.000008 -0.000013 8 13 0 0.817510 -0.000007 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645127 0.000000 3 H 1.645145 1.645135 0.000000 4 H 3.713347 3.047063 3.047027 0.000000 5 H 3.047028 3.047016 3.713378 2.738171 0.000000 6 H 3.046852 3.713245 3.046966 2.738160 2.738091 7 N 1.018516 1.018486 1.018512 2.832062 2.832074 8 Al 2.637085 2.637082 2.637120 1.601663 1.601675 6 7 8 6 H 0.000000 7 N 2.831957 0.000000 8 Al 1.601677 2.092416 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.642577 -0.942571 0.117201 2 1 0 1.642580 0.369750 -0.874896 3 1 0 1.642628 0.572787 0.757662 4 1 0 -1.074882 1.568787 -0.194966 5 1 0 -1.074895 -0.953319 -1.261062 6 1 0 -1.074716 -0.615575 1.456119 7 7 0 1.274906 0.000008 -0.000013 8 13 0 -0.817510 0.000007 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1435445 8.7963267 8.7962834 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 61.5744430323 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 64 RedAO= T EigKep= 1.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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. Keep R1 ints in memory in canonical form, NReq=3081597. 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) = -300.815032487 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -55.99508 -14.41093 -4.08411 -2.64014 -2.63512 Alpha occ. eigenvalues -- -2.63512 -0.94444 -0.54904 -0.54903 -0.44068 Alpha occ. eigenvalues -- -0.33319 -0.26129 -0.26129 Alpha virt. eigenvalues -- -0.00696 0.07124 0.07639 0.07640 0.12157 Alpha virt. eigenvalues -- 0.12157 0.14976 0.20733 0.23169 0.23169 Alpha virt. eigenvalues -- 0.27020 0.45227 0.45227 0.61915 0.62834 Alpha virt. eigenvalues -- 0.62834 0.74413 0.74414 0.75616 0.80403 Alpha virt. eigenvalues -- 0.80404 0.87562 1.10000 1.11908 1.11909 Alpha virt. eigenvalues -- 1.33870 1.36929 1.36929 1.91293 2.00071 Alpha virt. eigenvalues -- 2.05964 2.14598 2.14600 2.16044 2.19727 Alpha virt. eigenvalues -- 2.19728 2.24293 2.24295 2.24468 2.31666 Alpha virt. eigenvalues -- 2.31667 2.56043 2.72004 2.72006 2.72505 Alpha virt. eigenvalues -- 2.87714 2.87716 3.14642 3.34679 3.34682 Alpha virt. eigenvalues -- 4.00459 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -55.99508 -14.41093 -4.08411 -2.64014 -2.63512 1 1 H 1S -0.00002 0.00020 0.00023 0.00045 0.00004 2 2S -0.00026 -0.00035 0.00103 0.00242 0.00011 3 3PX -0.00003 0.00004 -0.00007 -0.00018 0.00000 4 3PY 0.00003 -0.00010 -0.00008 0.00005 0.00004 5 3PZ 0.00000 0.00001 0.00001 -0.00001 0.00024 6 2 H 1S -0.00002 0.00020 0.00023 0.00045 -0.00053 7 2S -0.00026 -0.00035 0.00103 0.00242 -0.00148 8 3PX -0.00003 0.00004 -0.00007 -0.00018 0.00003 9 3PY -0.00001 0.00004 0.00003 -0.00002 0.00013 10 3PZ 0.00003 -0.00009 -0.00008 0.00004 -0.00004 11 3 H 1S -0.00002 0.00020 0.00023 0.00045 0.00049 12 2S -0.00026 -0.00035 0.00103 0.00242 0.00137 13 3PX -0.00003 0.00004 -0.00007 -0.00018 -0.00003 14 3PY -0.00002 0.00006 0.00005 -0.00003 -0.00016 15 3PZ -0.00003 0.00008 0.00007 -0.00004 0.00001 16 4 H 1S -0.00011 0.00002 0.00042 -0.00006 -0.00008 17 2S 0.00050 0.00009 -0.00157 0.00064 0.00023 18 3PX -0.00001 0.00001 0.00007 -0.00023 -0.00001 19 3PY 0.00017 -0.00001 -0.00075 0.00007 0.00008 20 3PZ -0.00002 0.00000 0.00009 -0.00001 -0.00019 21 5 H 1S -0.00011 0.00002 0.00042 -0.00006 -0.00095 22 2S 0.00050 0.00009 -0.00157 0.00064 0.00279 23 3PX -0.00001 0.00001 0.00007 -0.00023 -0.00011 24 3PY -0.00010 0.00001 0.00046 -0.00004 -0.00064 25 3PZ -0.00014 0.00001 0.00061 -0.00005 -0.00100 26 6 H 1S -0.00011 0.00002 0.00042 -0.00006 0.00103 27 2S 0.00050 0.00009 -0.00157 0.00064 -0.00302 28 3PX -0.00001 0.00001 0.00007 -0.00023 0.00012 29 3PY -0.00007 0.00001 0.00030 -0.00003 0.00043 30 3PZ 0.00016 -0.00001 -0.00070 0.00006 -0.00121 31 7 N 1S -0.00008 0.99265 0.00022 -0.00011 0.00000 32 2S -0.00015 0.03470 0.00099 0.00198 0.00000 33 2PX 0.00009 0.00093 -0.00037 -0.00093 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00037 36 3S 0.00178 0.00431 -0.00686 -0.01013 0.00000 37 3PX -0.00045 -0.00044 0.00237 0.00297 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00016 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00298 40 4XX -0.00039 -0.00830 0.00094 0.00113 0.00000 41 4YY -0.00020 -0.00824 0.00059 0.00038 -0.00006 42 4ZZ -0.00020 -0.00824 0.00059 0.00038 0.00006 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 46 8 Al 1S 0.99682 -0.00001 -0.26155 0.00102 0.00000 47 2S 0.01263 -0.00001 1.02314 -0.00391 0.00000 48 2PX 0.00008 -0.00003 0.00319 0.99198 0.00011 49 2PY 0.00000 0.00000 0.00000 -0.00003 0.05420 50 2PZ 0.00000 0.00000 0.00000 -0.00011 0.99091 51 3S -0.02660 -0.00060 0.07263 0.00305 0.00000 52 3PX -0.00046 -0.00018 0.00261 0.03436 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03124 55 4S 0.00331 -0.00028 -0.01148 -0.00139 0.00000 56 4PX 0.00006 -0.00012 -0.00050 -0.01009 0.00000 57 4PY 0.00000 0.00000 0.00000 0.00000 -0.00035 58 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00633 59 5XX 0.00911 0.00024 -0.01746 0.00289 0.00000 60 5YY 0.00942 0.00011 -0.01951 -0.00154 -0.00033 61 5ZZ 0.00942 0.00011 -0.01951 -0.00154 0.00033 62 5XY 0.00000 0.00000 0.00000 0.00000 0.00003 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00052 64 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00115 6 7 8 9 10 O O O O O Eigenvalues -- -2.63512 -0.94444 -0.54904 -0.54903 -0.44068 1 1 H 1S -0.00059 0.14131 0.08982 -0.26170 0.06378 2 2S -0.00164 0.01052 0.05034 -0.14666 0.05119 3 3PX 0.00004 -0.00515 -0.00225 0.00655 0.01024 4 3PY -0.00010 0.01828 0.00425 -0.00779 0.00611 5 3PZ 0.00003 -0.00227 0.01102 0.00493 -0.00076 6 2 H 1S 0.00026 0.14133 -0.27154 0.05307 0.06378 7 2S 0.00072 0.01052 -0.15218 0.02974 0.05118 8 3PX -0.00002 -0.00515 0.00680 -0.00133 0.01024 9 3PY 0.00018 -0.00717 0.00551 0.01029 -0.00240 10 3PZ 0.00012 0.01697 -0.00706 0.00619 0.00567 11 3 H 1S 0.00033 0.14132 0.18173 0.20863 0.06377 12 2S 0.00092 0.01052 0.10185 0.11692 0.05118 13 3PX -0.00002 -0.00515 -0.00455 -0.00522 0.01024 14 3PY 0.00013 -0.01111 -0.01078 0.00234 -0.00371 15 3PZ -0.00017 -0.01469 0.00089 -0.01010 -0.00491 16 4 H 1S 0.00115 0.00233 -0.00262 0.00765 -0.07408 17 2S -0.00336 0.00155 -0.00083 0.00242 -0.05783 18 3PX 0.00014 0.00037 -0.00024 0.00069 -0.00216 19 3PY -0.00142 -0.00067 0.00015 -0.00036 0.00641 20 3PZ 0.00016 0.00008 0.00022 0.00013 -0.00080 21 5 H 1S -0.00064 0.00233 -0.00531 -0.00610 -0.07408 22 2S 0.00188 0.00155 -0.00168 -0.00193 -0.05782 23 3PX -0.00008 0.00037 -0.00048 -0.00055 -0.00216 24 3PY -0.00060 0.00041 -0.00030 -0.00005 -0.00390 25 3PZ -0.00055 0.00054 -0.00009 -0.00033 -0.00515 26 6 H 1S -0.00050 0.00233 0.00794 -0.00155 -0.07408 27 2S 0.00148 0.00155 0.00251 -0.00049 -0.05783 28 3PX -0.00006 0.00037 0.00072 -0.00014 -0.00216 29 3PY -0.00039 0.00026 0.00019 0.00019 -0.00252 30 3PZ 0.00052 -0.00062 -0.00033 0.00016 0.00595 31 7 N 1S 0.00000 -0.20449 0.00000 0.00000 0.03151 32 2S 0.00000 0.42437 0.00000 0.00000 -0.06061 33 2PX 0.00000 0.07586 0.00001 0.00002 0.44577 34 2PY 0.00037 0.00000 -0.10128 0.48258 -0.00002 35 2PZ -0.00002 -0.00001 0.48259 0.10128 -0.00001 36 3S 0.00000 0.43491 0.00001 0.00000 -0.14668 37 3PX 0.00000 0.02681 0.00001 0.00001 0.30905 38 3PY -0.00298 0.00000 -0.05295 0.25230 -0.00001 39 3PZ 0.00016 0.00000 0.25229 0.05295 -0.00001 40 4XX 0.00000 -0.00753 0.00000 0.00000 0.00331 41 4YY 0.00018 -0.00831 0.00700 -0.01073 0.00110 42 4ZZ -0.00018 -0.00831 -0.00700 0.01073 0.00110 43 4XY 0.00007 0.00000 -0.00426 0.02031 0.00000 44 4XZ 0.00000 0.00000 0.02031 0.00426 0.00000 45 4YZ -0.00007 0.00000 0.01238 0.00808 0.00000 46 8 Al 1S 0.00000 0.00373 0.00000 0.00000 -0.03533 47 2S 0.00000 -0.01894 0.00000 0.00000 0.17767 48 2PX 0.00002 -0.01875 0.00000 0.00000 0.04960 49 2PY 0.99091 0.00000 0.00267 -0.01273 0.00000 50 2PZ -0.05420 0.00000 -0.01273 -0.00267 0.00000 51 3S 0.00000 0.01996 0.00000 0.00000 -0.35132 52 3PX 0.00000 0.01529 0.00000 0.00000 -0.07266 53 3PY 0.03124 0.00000 -0.00402 0.01914 0.00000 54 3PZ -0.00171 0.00000 0.01914 0.00402 0.00000 55 4S 0.00000 -0.00132 0.00000 0.00000 -0.08463 56 4PX 0.00000 -0.00104 0.00000 0.00000 -0.01374 57 4PY -0.00633 0.00000 -0.00145 0.00690 0.00000 58 4PZ 0.00035 0.00000 0.00690 0.00145 0.00000 59 5XX 0.00000 0.00868 0.00000 0.00000 0.00419 60 5YY 0.00100 -0.00465 -0.00045 0.00069 0.02412 61 5ZZ -0.00100 -0.00465 0.00045 -0.00069 0.02413 62 5XY 0.00052 0.00000 -0.00163 0.00778 0.00000 63 5XZ -0.00003 0.00000 0.00778 0.00163 0.00000 64 5YZ -0.00038 0.00000 -0.00079 -0.00052 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.33319 -0.26129 -0.26129 -0.00696 0.07124 1 1 H 1S 0.03523 0.03225 -0.00115 -0.05067 -0.04511 2 2S 0.04909 0.04444 -0.00158 -0.40251 -0.64921 3 3PX 0.00821 0.00093 -0.00003 -0.00232 0.00150 4 3PY 0.00219 0.00103 -0.00010 0.01417 0.00683 5 3PZ -0.00027 -0.00015 -0.00053 -0.00176 -0.00085 6 2 H 1S 0.03523 -0.01513 0.02851 -0.05065 -0.04508 7 2S 0.04909 -0.02085 0.03928 -0.40248 -0.64890 8 3PX 0.00821 -0.00044 0.00083 -0.00232 0.00150 9 3PY -0.00086 -0.00025 -0.00059 -0.00556 -0.00268 10 3PZ 0.00203 -0.00064 0.00075 0.01315 0.00634 11 3 H 1S 0.03523 -0.01712 -0.02735 -0.05067 -0.04512 12 2S 0.04909 -0.02359 -0.03769 -0.40254 -0.64936 13 3PX 0.00821 -0.00050 -0.00079 -0.00232 0.00150 14 3PY -0.00133 -0.00003 0.00076 -0.00861 -0.00415 15 3PZ -0.00176 0.00072 0.00053 -0.01139 -0.00549 16 4 H 1S 0.14293 0.27461 -0.00977 0.00182 0.07434 17 2S 0.15349 0.33590 -0.01194 0.02567 0.35419 18 3PX 0.00000 0.00234 -0.00008 -0.00724 0.00860 19 3PY -0.00716 -0.00681 0.00060 -0.00284 -0.00097 20 3PZ 0.00089 0.00095 0.00287 0.00035 0.00012 21 5 H 1S 0.14293 -0.14578 -0.23293 0.00182 0.07433 22 2S 0.15348 -0.17831 -0.28492 0.02563 0.35409 23 3PX 0.00000 -0.00124 -0.00198 -0.00724 0.00860 24 3PY 0.00435 -0.00022 -0.00476 0.00173 0.00059 25 3PZ 0.00575 -0.00441 -0.00372 0.00228 0.00078 26 6 H 1S 0.14291 -0.12885 0.24272 0.00180 0.07436 27 2S 0.15347 -0.15760 0.29690 0.02557 0.35434 28 3PX 0.00000 -0.00110 0.00207 -0.00724 0.00860 29 3PY 0.00281 0.00112 0.00363 0.00111 0.00038 30 3PZ -0.00664 0.00398 -0.00507 -0.00264 -0.00090 31 7 N 1S 0.04548 0.00000 0.00000 -0.10973 -0.05926 32 2S -0.10004 0.00000 -0.00001 0.18884 0.06315 33 2PX 0.32351 0.00000 0.00002 0.05259 0.22246 34 2PY -0.00001 -0.03987 -0.00352 0.00000 -0.00002 35 2PZ -0.00001 0.00352 -0.03987 0.00001 0.00009 36 3S -0.22503 0.00001 -0.00002 1.24740 1.00778 37 3PX 0.24438 0.00000 0.00001 0.05265 0.37934 38 3PY 0.00000 -0.01289 -0.00114 0.00000 -0.00003 39 3PZ 0.00000 0.00114 -0.01290 0.00002 0.00020 40 4XX 0.01205 0.00000 0.00000 -0.02345 -0.00646 41 4YY 0.00056 0.00284 -0.00083 -0.03267 -0.02756 42 4ZZ 0.00057 -0.00285 0.00083 -0.03267 -0.02755 43 4XY 0.00000 -0.00746 -0.00066 0.00000 0.00000 44 4XZ 0.00000 0.00066 -0.00746 0.00000 0.00000 45 4YZ 0.00000 -0.00096 -0.00329 0.00000 0.00000 46 8 Al 1S 0.03321 0.00000 0.00000 0.00445 0.00475 47 2S -0.16600 0.00000 0.00000 0.01261 0.00718 48 2PX 0.07533 0.00000 0.00000 0.08299 -0.08862 49 2PY 0.00000 -0.14813 -0.01308 0.00000 0.00000 50 2PZ 0.00000 0.01308 -0.14813 -0.00001 0.00001 51 3S 0.34774 0.00000 0.00002 0.24555 0.23920 52 3PX -0.13843 0.00000 0.00001 -0.18290 0.25509 53 3PY 0.00000 0.32295 0.02852 -0.00001 -0.00001 54 3PZ -0.00001 -0.02852 0.32294 0.00003 -0.00002 55 4S 0.12959 0.00000 -0.00001 -0.43308 -0.72120 56 4PX -0.01635 0.00000 0.00000 -0.70126 0.76081 57 4PY 0.00000 0.11686 0.01032 -0.00007 0.00003 58 4PZ -0.00001 -0.01033 0.11687 0.00008 -0.00029 59 5XX -0.06395 0.00000 -0.00001 0.00373 -0.10513 60 5YY 0.02145 0.05691 -0.01655 -0.03138 0.01722 61 5ZZ 0.02144 -0.05692 0.01655 -0.03138 0.01723 62 5XY 0.00000 -0.01587 -0.00141 0.00000 0.00000 63 5XZ 0.00000 0.00140 -0.01586 0.00000 0.00001 64 5YZ 0.00000 -0.01911 -0.06572 0.00000 -0.00002 16 17 18 19 20 V V V V V Eigenvalues -- 0.07639 0.07640 0.12157 0.12157 0.14976 1 1 H 1S 0.00515 -0.04938 -0.06901 0.14904 0.00184 2 2S 0.08368 -0.80054 -0.57544 1.24276 0.28892 3 3PX -0.00013 0.00122 -0.00498 0.01076 0.00791 4 3PY -0.00092 0.00496 0.00005 -0.00260 0.00300 5 3PZ -0.00316 -0.00096 -0.00775 -0.00326 -0.00037 6 2 H 1S -0.04531 0.02020 -0.09458 -0.13428 0.00183 7 2S 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0.00000 0.00000 2.01424 50 2PZ 0.00000 0.00000 0.00000 0.00000 2.01424 51 3S -0.00022 -0.02443 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.01008 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00888 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00888 55 4S 0.00070 -0.02154 0.00000 0.00000 0.00000 56 4PX 0.00000 0.00000 -0.00152 0.00000 0.00000 57 4PY 0.00000 0.00000 0.00000 -0.00304 0.00000 58 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00304 59 5XX 0.00004 -0.00181 0.00000 0.00000 0.00000 60 5YY 0.00005 -0.00525 0.00000 0.00000 0.00000 61 5ZZ 0.00005 -0.00525 0.00000 0.00000 0.00000 62 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.50147 52 3PX 0.00000 0.05173 53 3PY 0.00000 0.00000 0.21295 54 3PZ 0.00000 0.00000 0.00000 0.21294 55 4S 0.12372 0.00000 0.00000 0.00000 0.04821 56 4PX 0.00000 0.00383 0.00000 0.00000 0.00000 57 4PY 0.00000 0.00000 0.05014 0.00000 0.00000 58 4PZ 0.00000 0.00000 0.00000 0.05014 0.00000 59 5XX -0.03673 0.00000 0.00000 0.00000 -0.00987 60 5YY -0.00408 0.00000 0.00000 0.00000 0.00117 61 5ZZ -0.00409 0.00000 0.00000 0.00000 0.00117 62 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PX 0.00112 57 4PY 0.00000 0.02771 58 4PZ 0.00000 0.00000 0.02771 59 5XX 0.00000 0.00000 0.00000 0.00916 60 5YY 0.00000 0.00000 0.00000 -0.00059 0.01010 61 5ZZ 0.00000 0.00000 0.00000 -0.00059 -0.00132 62 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 5ZZ 0.01010 62 5XY 0.00000 0.00063 63 5XZ 0.00000 0.00000 0.00063 64 5YZ 0.00000 0.00000 0.00000 0.00937 Gross orbital populations: 1 1 1 H 1S 0.50359 2 2S 0.15938 3 3PX 0.00702 4 3PY 0.01283 5 3PZ 0.00426 6 2 H 1S 0.50360 7 2S 0.15936 8 3PX 0.00702 9 3PY 0.00547 10 3PZ 0.01162 11 3 H 1S 0.50359 12 2S 0.15938 13 3PX 0.00702 14 3PY 0.00734 15 3PZ 0.00975 16 4 H 1S 0.49513 17 2S 0.67053 18 3PX 0.00019 19 3PY 0.00264 20 3PZ 0.00024 21 5 H 1S 0.49513 22 2S 0.67054 23 3PX 0.00019 24 3PY 0.00110 25 3PZ 0.00178 26 6 H 1S 0.49513 27 2S 0.67056 28 3PX 0.00019 29 3PY 0.00058 30 3PZ 0.00230 31 7 N 1S 1.99174 32 2S 0.77963 33 2PX 0.94003 34 2PY 0.79781 35 2PZ 0.79782 36 3S 0.87817 37 3PX 0.66127 38 3PY 0.44136 39 3PZ 0.44135 40 4XX -0.01375 41 4YY -0.01071 42 4ZZ -0.01071 43 4XY 0.00583 44 4XZ 0.00583 45 4YZ 0.00435 46 8 Al 1S 1.99888 47 2S 1.99049 48 2PX 1.98572 49 2PY 1.98947 50 2PZ 1.98947 51 3S 0.88805 52 3PX 0.17970 53 3PY 0.52630 54 3PZ 0.52628 55 4S 0.24507 56 4PX 0.00798 57 4PY 0.17001 58 4PZ 0.17003 59 5XX -0.02840 60 5YY 0.01574 61 5ZZ 0.01573 62 5XY 0.00511 63 5XZ 0.00511 64 5YZ 0.04180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.403622 -0.018847 -0.018847 0.000778 -0.000474 -0.000474 2 H -0.018847 0.403620 -0.018847 -0.000474 -0.000474 0.000778 3 H -0.018847 -0.018847 0.403616 -0.000474 0.000777 -0.000474 4 H 0.000778 -0.000474 -0.000474 0.795405 -0.008367 -0.008365 5 H -0.000474 -0.000474 0.000777 -0.008367 0.795415 -0.008368 6 H -0.000474 0.000778 -0.000474 -0.008365 -0.008368 0.795441 7 N 0.332092 0.332094 0.332094 -0.011213 -0.011212 -0.011216 8 Al -0.010773 -0.010772 -0.010770 0.401443 0.401442 0.401442 7 8 1 H 0.332092 -0.010773 2 H 0.332094 -0.010772 3 H 0.332094 -0.010770 4 H -0.011213 0.401443 5 H -0.011212 0.401442 6 H -0.011216 0.401442 7 N 6.613222 0.134146 8 Al 0.134146 11.416371 Mulliken charges: 1 1 H 0.312924 2 H 0.312922 3 H 0.312924 4 H -0.168732 5 H -0.168739 6 H -0.168763 7 N -0.710007 8 Al 0.277471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.228763 8 Al -0.228763 Electronic spatial extent (au): = 199.6944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6818 Y= 0.0002 Z= -0.0002 Tot= 5.6818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4768 YY= -25.1006 ZZ= -25.1007 XY= -0.0002 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0826 YY= -2.5413 ZZ= -2.5413 XY= -0.0002 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.6133 YYY= -3.9278 ZZZ= -1.5292 XYY= 12.5502 XXY= 0.0002 XXZ= 0.0007 XZZ= 12.5501 YZZ= 3.9287 YYZ= 1.5282 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.6213 YYYY= -75.5034 ZZZZ= -75.5028 XXXY= 0.0000 XXXZ= -0.0010 YYYX= 0.9816 YYYZ= 0.0002 ZZZX= 0.3814 ZZZY= 0.0006 XXYY= -41.8179 XXZZ= -41.8173 YYZZ= -25.1678 XXYZ= 0.0002 YYXZ= -0.3818 ZZXY= -0.9825 N-N= 6.157444303231D+01 E-N=-8.365048045351D+02 KE= 2.992511674065D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -55.995077 79.151680 2 O -14.410929 21.957470 3 O -4.084107 10.768450 4 O -2.640142 9.805609 5 O -2.635123 9.811963 6 O -2.635123 9.811960 7 O -0.944440 1.852555 8 O -0.549040 1.349033 9 O -0.549032 1.349017 10 O -0.440684 1.315223 11 O -0.333193 1.102208 12 O -0.261294 0.675213 13 O -0.261286 0.675202 14 V -0.006959 0.779842 15 V 0.071243 0.718379 16 V 0.076387 0.589511 17 V 0.076396 0.589680 18 V 0.121567 0.839872 19 V 0.121572 0.839848 20 V 0.149757 1.298804 21 V 0.207328 1.088611 22 V 0.231691 1.337420 23 V 0.231694 1.337445 24 V 0.270197 1.485173 25 V 0.452266 1.236378 26 V 0.452270 1.236379 27 V 0.619147 1.417385 28 V 0.628336 1.236456 29 V 0.628339 1.236463 30 V 0.744130 1.747308 31 V 0.744139 1.747325 32 V 0.756162 2.477681 33 V 0.804033 2.799304 34 V 0.804042 2.799344 35 V 0.875622 2.814211 36 V 1.100003 2.359165 37 V 1.119078 2.405883 38 V 1.119093 2.405897 39 V 1.338698 2.404582 40 V 1.369288 2.467297 41 V 1.369294 2.467304 42 V 1.912925 3.859157 43 V 2.000712 2.907621 44 V 2.059640 2.750096 45 V 2.145982 3.020529 46 V 2.145997 3.020390 47 V 2.160445 4.543346 48 V 2.197266 3.276524 49 V 2.197277 3.276640 50 V 2.242928 2.985673 51 V 2.242947 2.985696 52 V 2.244684 3.859051 53 V 2.316661 3.291104 54 V 2.316673 3.291177 55 V 2.560432 3.414010 56 V 2.720042 3.620674 57 V 2.720061 3.620692 58 V 2.725048 3.688057 59 V 2.877142 3.934554 60 V 2.877161 3.934571 61 V 3.146424 5.895466 62 V 3.346789 5.355450 63 V 3.346816 5.355579 64 V 4.004587 9.010208 Total kinetic energy from orbitals= 2.992511674065D+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_NH3AlH3_MO Storage needed: 12664 in NPA, 16659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56205 0.09666 2 H 1 S Ryd( 2S) 0.00057 0.55072 3 H 1 px Ryd( 2p) 0.00030 2.34992 4 H 1 py Ryd( 2p) 0.00052 2.89814 5 H 1 pz Ryd( 2p) 0.00022 2.28511 6 H 2 S Val( 1S) 0.56206 0.09669 7 H 2 S Ryd( 2S) 0.00057 0.55069 8 H 2 px Ryd( 2p) 0.00030 2.34995 9 H 2 py Ryd( 2p) 0.00026 2.37133 10 H 2 pz Ryd( 2p) 0.00047 2.81200 11 H 3 S Val( 1S) 0.56206 0.09667 12 H 3 S Ryd( 2S) 0.00057 0.55071 13 H 3 px Ryd( 2p) 0.00030 2.34995 14 H 3 py Ryd( 2p) 0.00033 2.50542 15 H 3 pz Ryd( 2p) 0.00041 2.67782 16 H 4 S Val( 1S) 1.37143 -0.13977 17 H 4 S Ryd( 2S) 0.00018 0.93522 18 H 4 px Ryd( 2p) 0.00004 2.16724 19 H 4 py Ryd( 2p) 0.00082 2.52919 20 H 4 pz Ryd( 2p) 0.00002 2.16092 21 H 5 S Val( 1S) 1.37143 -0.13977 22 H 5 S Ryd( 2S) 0.00018 0.93523 23 H 5 px Ryd( 2p) 0.00004 2.16725 24 H 5 py Ryd( 2p) 0.00031 2.29327 25 H 5 pz Ryd( 2p) 0.00053 2.39684 26 H 6 S Val( 1S) 1.37144 -0.13976 27 H 6 S Ryd( 2S) 0.00018 0.93523 28 H 6 px Ryd( 2p) 0.00004 2.16723 29 H 6 py Ryd( 2p) 0.00013 2.21274 30 H 6 pz Ryd( 2p) 0.00071 2.47739 31 N 7 S Cor( 1S) 1.99980 -14.27119 32 N 7 S Val( 2S) 1.49796 -0.69478 33 N 7 S Ryd( 3S) 0.00234 1.24174 34 N 7 S Ryd( 4S) 0.00000 3.71168 35 N 7 px Val( 2p) 1.75731 -0.32810 36 N 7 px Ryd( 3p) 0.00587 0.77979 37 N 7 py Val( 2p) 1.44279 -0.28438 38 N 7 py Ryd( 3p) 0.00125 0.71919 39 N 7 pz Val( 2p) 1.44279 -0.28438 40 N 7 pz Ryd( 3p) 0.00125 0.71919 41 N 7 dxy Ryd( 3d) 0.00091 2.13053 42 N 7 dxz Ryd( 3d) 0.00091 2.13057 43 N 7 dyz Ryd( 3d) 0.00029 2.36257 44 N 7 dx2y2 Ryd( 3d) 0.00012 2.17712 45 N 7 dz2 Ryd( 3d) 0.00023 2.30079 46 Al 8 S Cor( 1S) 2.00000 -55.25787 47 Al 8 S Cor( 2S) 1.99949 -4.74878 48 Al 8 S Val( 3S) 0.84275 -0.07587 49 Al 8 S Ryd( 4S) 0.00004 1.01352 50 Al 8 S Ryd( 5S) 0.00000 1.32401 51 Al 8 px Cor( 2p) 1.99954 -2.63672 52 Al 8 px Val( 3p) 0.14510 0.05395 53 Al 8 px Ryd( 4p) 0.00022 0.24773 54 Al 8 py Cor( 2p) 1.99985 -2.62987 55 Al 8 py Val( 3p) 0.51649 0.10154 56 Al 8 py Ryd( 4p) 0.00001 0.21760 57 Al 8 pz Cor( 2p) 1.99985 -2.62987 58 Al 8 pz Val( 3p) 0.51649 0.10152 59 Al 8 pz Ryd( 4p) 0.00001 0.21759 60 Al 8 dxy Ryd( 3d) 0.00042 0.67756 61 Al 8 dxz Ryd( 3d) 0.00042 0.67756 62 Al 8 dyz Ryd( 3d) 0.00671 0.85412 63 Al 8 dx2y2 Ryd( 3d) 0.00439 0.94224 64 Al 8 dz2 Ryd( 3d) 0.00594 0.88346 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43634 0.00000 0.56205 0.00161 0.56366 H 2 0.43633 0.00000 0.56206 0.00161 0.56367 H 3 0.43634 0.00000 0.56206 0.00161 0.56366 H 4 -0.37249 0.00000 1.37143 0.00106 1.37249 H 5 -0.37249 0.00000 1.37143 0.00106 1.37249 H 6 -0.37250 0.00000 1.37144 0.00106 1.37250 N 7 -1.15382 1.99980 6.14085 0.01317 8.15382 Al 8 0.96229 9.99873 2.02084 0.01814 12.03771 ======================================================================= * Total * 0.00000 11.99853 13.96216 0.03931 26.00000 Natural Population -------------------------------------------------------- Core 11.99853 ( 99.9878% of 12) Valence 13.96216 ( 99.7297% of 14) Natural Minimal Basis 25.96069 ( 99.8488% of 26) Natural Rydberg Basis 0.03931 ( 0.1512% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.37) H 5 1S( 1.37) H 6 1S( 1.37) N 7 [core]2S( 1.50)2p( 4.64)3p( 0.01) Al 8 [core]3S( 0.84)3p( 1.18)3d( 0.02) 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 25.90744 0.09256 6 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99852 ( 99.988% of 12) Valence Lewis 13.90892 ( 99.349% of 14) ================== ============================ Total Lewis 25.90744 ( 99.644% of 26) ----------------------------------------------------- Valence non-Lewis 0.08693 ( 0.334% of 26) Rydberg non-Lewis 0.00563 ( 0.022% of 26) ================== ============================ Total non-Lewis 0.09256 ( 0.356% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99841) BD ( 1) H 1 - N 7 ( 28.02%) 0.5293* H 1 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0014 0.0064 -0.0298 0.0037 ( 71.98%) 0.8484* N 7 s( 22.44%)p 3.45( 77.51%)d 0.00( 0.05%) 0.0000 -0.4735 0.0126 -0.0002 -0.3300 -0.0016 0.8096 0.0229 -0.1007 -0.0028 0.0197 -0.0025 0.0028 0.0070 0.0086 2. (1.99841) BD ( 1) H 2 - N 7 ( 28.02%) 0.5293* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0014 -0.0064 -0.0117 0.0277 ( 71.98%) 0.8484* N 7 s( 22.44%)p 3.45( 77.51%)d 0.00( 0.05%) 0.0000 0.4735 -0.0126 0.0002 0.3301 0.0016 0.3176 0.0090 -0.7515 -0.0212 0.0077 -0.0183 -0.0081 0.0024 0.0077 3. (1.99841) BD ( 1) H 3 - N 7 ( 28.02%) 0.5293* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0014 -0.0064 -0.0181 -0.0240 ( 71.98%) 0.8484* N 7 s( 22.44%)p 3.45( 77.51%)d 0.00( 0.05%) 0.0000 0.4735 -0.0126 0.0002 0.3301 0.0016 0.4920 0.0139 0.6508 0.0184 0.0120 0.0158 0.0109 0.0000 0.0036 4. (1.97577) BD ( 1) H 4 -Al 8 ( 69.25%) 0.8322* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0005 0.0047 -0.0243 0.0030 ( 30.75%) 0.5545*Al 8 s( 28.59%)p 2.46( 70.34%)d 0.04( 1.07%) 0.0000 0.0000 0.5347 -0.0018 -0.0004 -0.0001 -0.2136 0.0063 0.0000 0.8048 -0.0001 0.0000 -0.1000 0.0000 -0.0198 0.0025 -0.0226 -0.0809 -0.0567 5. (1.97577) BD ( 1) H 5 -Al 8 ( 69.25%) 0.8322* H 5 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0005 0.0047 0.0148 0.0195 ( 30.75%) 0.5545*Al 8 s( 28.59%)p 2.46( 70.34%)d 0.04( 1.07%) 0.0000 0.0000 0.5347 -0.0018 -0.0004 -0.0001 -0.2136 0.0063 0.0000 -0.4891 0.0001 0.0000 -0.6470 0.0001 0.0120 0.0159 0.0889 -0.0235 0.0427 6. (1.97577) BD ( 1) H 6 -Al 8 ( 69.25%) 0.8322* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0005 0.0047 0.0095 -0.0225 ( 30.75%) 0.5545*Al 8 s( 28.59%)p 2.46( 70.34%)d 0.04( 1.07%) 0.0000 0.0000 0.5347 -0.0018 -0.0004 -0.0001 -0.2136 0.0063 0.0000 -0.3158 0.0000 0.0000 0.7470 -0.0001 0.0078 -0.0184 -0.0663 -0.0039 0.0766 7. (1.98638) BD ( 1) N 7 -Al 8 ( 92.19%) 0.9601* N 7 s( 32.67%)p 2.06( 67.33%)d 0.00( 0.00%) -0.0001 -0.5711 -0.0228 0.0005 0.8188 -0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 -0.0026 ( 7.81%) 0.2795*Al 8 s( 14.15%)p 5.97( 84.52%)d 0.09( 1.33%) 0.0000 -0.0001 -0.3760 -0.0111 -0.0023 -0.0001 -0.9192 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0998 0.0576 8. (1.99980) CR ( 1) N 7 s(100.00%) 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 9. (2.00000) CR ( 1)Al 8 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 10. (1.99948) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -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 11. (1.99954) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 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 12. (1.99985) CR ( 4)Al 8 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 13. (1.99985) CR ( 5)Al 8 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 14. (0.00066) RY*( 1) H 1 s( 82.17%)p 0.22( 17.83%) 0.0002 0.9065 0.4202 0.0409 -0.0051 15. (0.00021) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0001 0.1234 0.9924 16. (0.00019) RY*( 3) H 1 s( 17.74%)p 4.64( 82.26%) -0.0015 0.4212 -0.8930 -0.1577 0.0195 17. (0.00001) RY*( 4) H 1 s( 0.18%)p99.99( 99.82%) 18. (0.00066) RY*( 1) H 2 s( 82.17%)p 0.22( 17.83%) 0.0002 0.9065 0.4203 -0.0160 0.0379 19. (0.00021) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0002 0.9211 0.3893 20. (0.00019) RY*( 3) H 2 s( 17.74%)p 4.64( 82.26%) -0.0015 0.4212 -0.8929 0.0616 -0.1464 21. (0.00001) RY*( 4) H 2 s( 0.18%)p99.99( 99.82%) 22. (0.00066) RY*( 1) H 3 s( 82.16%)p 0.22( 17.84%) 0.0002 0.9064 0.4203 -0.0248 -0.0328 23. (0.00021) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7977 -0.6030 24. (0.00019) RY*( 3) H 3 s( 17.75%)p 4.64( 82.25%) -0.0015 0.4212 -0.8929 0.0958 0.1268 25. (0.00001) RY*( 4) H 3 s( 0.18%)p99.99( 99.82%) 26. (0.00018) RY*( 1) H 4 s( 99.99%)p 0.00( 0.01%) -0.0006 1.0000 -0.0084 -0.0050 0.0006 27. (0.00001) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 28. (0.00001) RY*( 3) H 4 s( 0.06%)p99.99( 99.94%) 29. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00018) RY*( 1) H 5 s( 99.99%)p 0.00( 0.01%) -0.0006 1.0000 -0.0084 0.0030 0.0040 31. (0.00001) RY*( 2) H 5 s( 0.01%)p 1.00( 99.99%) 32. (0.00000) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 33. (0.00000) RY*( 4) H 5 s( 0.04%)p99.99( 99.96%) 34. (0.00018) RY*( 1) H 6 s( 99.99%)p 0.00( 0.01%) -0.0006 1.0000 -0.0083 0.0019 -0.0046 35. (0.00001) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 36. (0.00000) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 37. (0.00000) RY*( 4) H 6 s( 0.05%)p99.99( 99.95%) 38. (0.00097) RY*( 1) N 7 s( 55.94%)p 0.79( 44.02%)d 0.00( 0.05%) 0.0000 -0.0179 0.7467 0.0376 0.0511 0.6615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 -0.0110 39. (0.00019) RY*( 2) N 7 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0395 0.7613 0.0000 0.0007 0.6020 0.0007 0.0865 0.1108 0.1918 40. (0.00019) RY*( 3) N 7 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0395 0.7613 -0.0006 0.6020 0.2215 -0.0432 -0.0749 41. (0.00002) RY*( 4) N 7 s( 43.49%)p 1.24( 53.81%)d 0.06( 2.70%) 42. (0.00000) RY*( 5) N 7 s( 99.71%)p 0.00( 0.29%)d 0.00( 0.00%) 43. (0.00000) RY*( 6) N 7 s( 0.00%)p 1.00( 38.48%)d 1.60( 61.52%) 44. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 38.48%)d 1.60( 61.52%) 45. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 3.49%)d27.64( 96.51%) 46. (0.00000) RY*( 9) N 7 s( 0.66%)p 3.48( 2.29%)d99.99( 97.06%) 47. (0.00000) RY*(10) N 7 s( 0.23%)p13.60( 3.08%)d99.99( 96.70%) 48. (0.00015) RY*( 1)Al 8 s( 5.12%)p 1.17( 5.98%)d17.37( 88.90%) 0.0000 0.0000 0.0134 0.2258 0.0009 0.0000 -0.0634 -0.1684 0.0000 0.0635 -0.1529 0.0000 0.0013 -0.0030 0.7171 0.0140 0.1533 0.5854 0.0920 49. (0.00016) RY*( 2)Al 8 s( 0.00%)p 1.00( 3.89%)d24.68( 96.11%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0015 0.0036 0.0000 0.0757 -0.1822 -0.0169 0.8546 0.4438 -0.0912 -0.1585 50. (0.00015) RY*( 3)Al 8 s( 12.16%)p 0.73( 8.85%)d 6.50( 78.99%) 0.0000 0.0000 0.0206 0.3480 0.0015 0.0000 -0.0977 -0.2597 0.0000 -0.0412 0.0992 0.0000 -0.0008 0.0020 -0.4650 -0.0094 -0.0996 0.4950 -0.5645 51. (0.00000) RY*( 4)Al 8 s( 0.00%)p 1.00( 95.65%)d 0.05( 4.35%) 52. (0.00000) RY*( 5)Al 8 s( 0.00%)p 1.00( 95.65%)d 0.05( 4.35%) 53. (0.00001) RY*( 6)Al 8 s( 77.37%)p 0.00( 0.30%)d 0.29( 22.32%) 54. (0.00000) RY*( 7)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 55. (0.00000) RY*( 8)Al 8 s( 0.00%)p 1.00( 1.80%)d54.71( 98.20%) 56. (0.00001) RY*( 9)Al 8 s( 2.61%)p34.16( 89.18%)d 3.15( 8.21%) 57. (0.00000) RY*(10)Al 8 s( 2.81%)p 1.13( 3.16%)d33.48( 94.03%) 58. (0.00375) BD*( 1) H 1 - N 7 ( 71.98%) 0.8484* H 1 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0014 0.0064 -0.0298 0.0037 ( 28.02%) -0.5293* N 7 s( 22.44%)p 3.45( 77.51%)d 0.00( 0.05%) 0.0000 -0.4735 0.0126 -0.0002 -0.3300 -0.0016 0.8096 0.0229 -0.1007 -0.0028 0.0197 -0.0025 0.0028 0.0070 0.0086 59. (0.00375) BD*( 1) H 2 - N 7 ( 71.98%) 0.8484* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0014 -0.0064 -0.0117 0.0277 ( 28.02%) -0.5293* N 7 s( 22.44%)p 3.45( 77.51%)d 0.00( 0.05%) 0.0000 0.4735 -0.0126 0.0002 0.3301 0.0016 0.3176 0.0090 -0.7515 -0.0212 0.0077 -0.0183 -0.0081 0.0024 0.0077 60. (0.00375) BD*( 1) H 3 - N 7 ( 71.98%) 0.8484* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0014 -0.0064 -0.0181 -0.0240 ( 28.02%) -0.5293* N 7 s( 22.44%)p 3.45( 77.51%)d 0.00( 0.05%) 0.0000 0.4735 -0.0126 0.0002 0.3301 0.0016 0.4920 0.0139 0.6508 0.0184 0.0120 0.0158 0.0109 0.0000 0.0036 61. (0.01339) BD*( 1) H 4 -Al 8 ( 30.75%) 0.5545* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0005 -0.0047 0.0243 -0.0030 ( 69.25%) -0.8322*Al 8 s( 28.59%)p 2.46( 70.34%)d 0.04( 1.07%) 0.0000 0.0000 -0.5347 0.0018 0.0004 0.0001 0.2136 -0.0063 0.0000 -0.8048 0.0001 0.0000 0.1000 0.0000 0.0198 -0.0025 0.0226 0.0809 0.0567 62. (0.01339) BD*( 1) H 5 -Al 8 ( 30.75%) 0.5545* H 5 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0005 -0.0047 -0.0148 -0.0195 ( 69.25%) -0.8322*Al 8 s( 28.59%)p 2.46( 70.34%)d 0.04( 1.07%) 0.0000 0.0000 -0.5347 0.0018 0.0004 0.0001 0.2136 -0.0063 0.0000 0.4891 -0.0001 0.0000 0.6470 -0.0001 -0.0120 -0.0159 -0.0889 0.0235 -0.0427 63. (0.01339) BD*( 1) H 6 -Al 8 ( 30.75%) 0.5545* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0005 -0.0047 -0.0095 0.0225 ( 69.25%) -0.8322*Al 8 s( 28.59%)p 2.46( 70.34%)d 0.04( 1.07%) 0.0000 0.0000 -0.5347 0.0018 0.0004 0.0001 0.2136 -0.0063 0.0000 0.3158 0.0000 0.0000 -0.7470 0.0001 -0.0078 0.0184 0.0663 0.0039 -0.0766 64. (0.03552) BD*( 1) N 7 -Al 8 ( 7.81%) 0.2795* N 7 s( 32.67%)p 2.06( 67.33%)d 0.00( 0.00%) 0.0001 0.5711 0.0228 -0.0005 -0.8188 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0026 ( 92.19%) -0.9601*Al 8 s( 14.15%)p 5.97( 84.52%)d 0.09( 1.33%) 0.0000 0.0001 0.3760 0.0111 0.0023 0.0001 0.9192 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0998 -0.0576 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 ======================================================================================== 4. BD ( 1) H 4 -Al 8 83.0 279.3 -- -- -- 96.9 104.5 5.1 5. BD ( 1) H 5 -Al 8 38.1 74.9 -- -- -- 140.6 247.0 5.1 6. BD ( 1) H 6 -Al 8 155.4 67.3 -- -- -- 26.8 236.7 5.1 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 4. BD ( 1) H 4 -Al 8 / 62. BD*( 1) H 5 -Al 8 2.33 0.55 0.032 4. BD ( 1) H 4 -Al 8 / 63. BD*( 1) H 6 -Al 8 2.33 0.55 0.032 4. BD ( 1) H 4 -Al 8 / 64. BD*( 1) N 7 -Al 8 5.31 0.44 0.043 5. BD ( 1) H 5 -Al 8 / 61. BD*( 1) H 4 -Al 8 2.33 0.55 0.032 5. BD ( 1) H 5 -Al 8 / 63. BD*( 1) H 6 -Al 8 2.33 0.55 0.032 5. BD ( 1) H 5 -Al 8 / 64. BD*( 1) N 7 -Al 8 5.31 0.44 0.043 6. BD ( 1) H 6 -Al 8 / 61. BD*( 1) H 4 -Al 8 2.33 0.55 0.032 6. BD ( 1) H 6 -Al 8 / 62. BD*( 1) H 5 -Al 8 2.33 0.55 0.032 6. BD ( 1) H 6 -Al 8 / 64. BD*( 1) N 7 -Al 8 5.31 0.44 0.043 7. BD ( 1) N 7 -Al 8 / 14. RY*( 1) H 1 0.91 1.42 0.032 7. BD ( 1) N 7 -Al 8 / 18. RY*( 1) H 2 0.91 1.42 0.032 7. BD ( 1) N 7 -Al 8 / 22. RY*( 1) H 3 0.91 1.42 0.032 7. BD ( 1) N 7 -Al 8 / 58. BD*( 1) H 1 - N 7 1.66 0.95 0.036 7. BD ( 1) N 7 -Al 8 / 59. BD*( 1) H 2 - N 7 1.66 0.95 0.036 7. BD ( 1) N 7 -Al 8 / 60. BD*( 1) H 3 - N 7 1.66 0.95 0.036 7. BD ( 1) N 7 -Al 8 / 61. BD*( 1) H 4 -Al 8 1.27 0.77 0.028 7. BD ( 1) N 7 -Al 8 / 62. BD*( 1) H 5 -Al 8 1.27 0.77 0.028 7. BD ( 1) N 7 -Al 8 / 63. BD*( 1) H 6 -Al 8 1.27 0.77 0.028 7. BD ( 1) N 7 -Al 8 / 64. BD*( 1) N 7 -Al 8 0.51 0.66 0.016 10. CR ( 2)Al 8 / 64. BD*( 1) N 7 -Al 8 2.34 4.87 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6NAl) 1. BD ( 1) H 1 - N 7 1.99841 -0.68436 2. BD ( 1) H 2 - N 7 1.99841 -0.68438 3. BD ( 1) H 3 - N 7 1.99841 -0.68437 4. BD ( 1) H 4 -Al 8 1.97577 -0.31365 64(g),62(g),63(g) 5. BD ( 1) H 5 -Al 8 1.97577 -0.31365 64(g),61(g),63(g) 6. BD ( 1) H 6 -Al 8 1.97577 -0.31364 64(g),62(g),61(g) 7. BD ( 1) N 7 -Al 8 1.98638 -0.53433 59(g),58(g),60(g),61(g) 62(g),63(g),18(v),14(v) 22(v),64(g) 8. CR ( 1) N 7 1.99980 -14.27096 9. CR ( 1)Al 8 2.00000 -55.25787 10. CR ( 2)Al 8 1.99948 -4.74877 64(g) 11. CR ( 3)Al 8 1.99954 -2.63669 12. CR ( 4)Al 8 1.99985 -2.62987 13. CR ( 5)Al 8 1.99985 -2.62987 14. RY*( 1) H 1 0.00066 0.88653 15. RY*( 2) H 1 0.00021 2.27549 16. RY*( 3) H 1 0.00019 1.96309 17. RY*( 4) H 1 0.00001 2.95073 18. RY*( 1) H 2 0.00066 0.88655 19. RY*( 2) H 2 0.00021 2.27550 20. RY*( 3) H 2 0.00019 1.96308 21. RY*( 4) H 2 0.00001 2.95078 22. RY*( 1) H 3 0.00066 0.88662 23. RY*( 2) H 3 0.00021 2.27549 24. RY*( 3) H 3 0.00019 1.96301 25. RY*( 4) H 3 0.00001 2.95072 26. RY*( 1) H 4 0.00018 0.93513 27. RY*( 2) H 4 0.00001 2.16690 28. RY*( 3) H 4 0.00001 2.52907 29. RY*( 4) H 4 0.00000 2.16092 30. RY*( 1) H 5 0.00018 0.93514 31. RY*( 2) H 5 0.00001 2.16691 32. RY*( 3) H 5 0.00000 2.29318 33. RY*( 4) H 5 0.00000 2.39681 34. RY*( 1) H 6 0.00018 0.93514 35. RY*( 2) H 6 0.00001 2.16690 36. RY*( 3) H 6 0.00000 2.21269 37. RY*( 4) H 6 0.00000 2.47731 38. RY*( 1) N 7 0.00097 1.06481 39. RY*( 2) N 7 0.00019 1.37734 40. RY*( 3) N 7 0.00019 1.37732 41. RY*( 4) N 7 0.00002 1.13878 42. RY*( 5) N 7 0.00000 3.59242 43. RY*( 6) N 7 0.00000 1.59752 44. RY*( 7) N 7 0.00000 1.59757 45. RY*( 8) N 7 0.00000 2.23032 46. RY*( 9) N 7 0.00000 2.10161 47. RY*( 10) N 7 0.00000 2.18604 48. RY*( 1)Al 8 0.00015 0.77679 49. RY*( 2)Al 8 0.00016 0.71768 50. RY*( 3)Al 8 0.00015 0.85829 51. RY*( 4)Al 8 0.00000 0.24452 52. RY*( 5)Al 8 0.00000 0.24450 53. RY*( 6)Al 8 0.00001 0.98002 54. RY*( 7)Al 8 0.00000 1.32261 55. RY*( 8)Al 8 0.00000 0.76131 56. RY*( 9)Al 8 0.00001 0.31208 57. RY*( 10)Al 8 0.00000 0.76243 58. BD*( 1) H 1 - N 7 0.00375 0.41973 59. BD*( 1) H 2 - N 7 0.00375 0.41978 60. BD*( 1) H 3 - N 7 0.00375 0.41974 61. BD*( 1) H 4 -Al 8 0.01339 0.23938 62. BD*( 1) H 5 -Al 8 0.01339 0.23938 63. BD*( 1) H 6 -Al 8 0.01339 0.23938 64. BD*( 1) N 7 -Al 8 0.03552 0.12137 ------------------------------- Total Lewis 25.90744 ( 99.6440%) Valence non-Lewis 0.08693 ( 0.3343%) Rydberg non-Lewis 0.00563 ( 0.0217%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-280|SP|RB3LYP|6-31G(d,p)|Al1H6N1|NPA11|14-O ct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NPA_NH 3AlH3_MO||0,1|H,0,-1.64257688,0.94257087,0.11720072|H,0,-1.64257971,-0 .36974997,-0.87489635|H,0,-1.64262786,-0.57278748,0.75766161|H,0,1.074 88175,-1.56878724,-0.19496612|H,0,1.07489531,0.95331876,-1.26106239|H, 0,1.07471581,0.61557502,1.45611866|N,0,-1.27490571,-0.00000777,-0.0000 1283|Al,0,0.81751012,-0.00000658,0.00000259||Version=EM64W-G09RevD.01| State=1-A|HF=-300.8150325|RMSD=9.024e-009|Dipole=-2.235391,-0.0000739, -0.0000618|Quadrupole=3.7787754,-1.8893668,-1.8894086,-0.0001662,0.000 0986,-0.0001282|PG=C01 [X(Al1H6N1)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 15:03:48 2013.