Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2024. 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_PH3AlH3_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_PH3AlH3_MO -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.85715 -0.18445 1.21986 H -1.85701 1.14881 -0.45006 H -1.85728 -0.96414 -0.76975 H 1.59838 0.2372 -1.56701 H 1.59821 1.23852 0.98887 H 1.59832 -1.47564 0.57815 Al 1.40916 -0.00001 0.00001 P -1.1695 -0.00001 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.857150 -0.184455 1.219865 2 1 0 -1.857012 1.148807 -0.450059 3 1 0 -1.857283 -0.964138 -0.769745 4 1 0 1.598382 0.237200 -1.567013 5 1 0 1.598209 1.238521 0.988867 6 1 0 1.598318 -1.475643 0.578146 7 13 0 1.409156 -0.000007 0.000006 8 15 0 -1.169499 -0.000013 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.136874 0.000000 3 H 2.136927 2.136993 0.000000 4 H 4.459281 3.744110 3.744391 0.000000 5 H 3.744025 3.743943 4.459243 2.745026 0.000000 6 H 3.744226 4.459176 3.744278 2.745094 2.745065 7 Al 3.491537 3.491445 3.491659 1.596128 1.596101 8 P 1.412436 1.412447 1.412472 3.189504 3.189365 6 7 8 6 H 0.000000 7 Al 1.596098 0.000000 8 P 3.189445 2.578654 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] 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 -1.857150 0.184455 -1.219865 2 1 0 -1.857012 -1.148807 0.450059 3 1 0 -1.857283 0.964138 0.769745 4 1 0 1.598382 -0.237200 1.567013 5 1 0 1.598209 -1.238521 -0.988867 6 1 0 1.598318 1.475643 -0.578146 7 13 0 1.409156 0.000007 -0.000006 8 15 0 -1.169499 0.000013 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4362769 4.2053545 4.2053442 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.7085361944 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= 68 RedAO= T EigKep= 1.02D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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=3676171. 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) = -587.373681735 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -77.13488 -56.00803 -6.60993 -4.77171 -4.77171 Alpha occ. eigenvalues -- -4.76791 -4.09808 -2.65478 -2.64863 -2.64863 Alpha occ. eigenvalues -- -0.69916 -0.44039 -0.44038 -0.41728 -0.31552 Alpha occ. eigenvalues -- -0.27662 -0.27661 Alpha virt. eigenvalues -- -0.00453 -0.00452 0.00017 0.07642 0.08735 Alpha virt. eigenvalues -- 0.08736 0.10605 0.15473 0.22136 0.22228 Alpha virt. eigenvalues -- 0.22229 0.25786 0.25787 0.25901 0.48548 Alpha virt. eigenvalues -- 0.49180 0.49181 0.55465 0.60173 0.60173 Alpha virt. eigenvalues -- 0.63659 0.63660 0.66068 0.66069 0.79638 Alpha virt. eigenvalues -- 0.93531 1.07083 1.07084 1.10877 1.13628 Alpha virt. eigenvalues -- 1.13628 1.91143 1.97628 1.97629 2.04435 Alpha virt. eigenvalues -- 2.08452 2.14488 2.14489 2.14693 2.16065 Alpha virt. eigenvalues -- 2.16066 2.21219 2.23284 2.23285 2.54445 Alpha virt. eigenvalues -- 2.55572 2.70305 2.70307 2.76070 2.76071 Alpha virt. eigenvalues -- 3.52098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.13488 -56.00803 -6.60993 -4.77171 -4.77171 1 1 H 1S 0.00017 0.00002 -0.00091 0.00066 0.00154 2 2S -0.00055 -0.00036 0.00336 -0.00070 -0.00163 3 3PX -0.00009 -0.00005 0.00013 0.00013 0.00031 4 3PY 0.00002 0.00000 -0.00003 -0.00035 0.00010 5 3PZ -0.00014 0.00000 0.00017 0.00007 0.00031 6 2 H 1S 0.00017 0.00002 -0.00091 0.00100 -0.00134 7 2S -0.00055 -0.00036 0.00336 -0.00106 0.00142 8 3PX -0.00009 -0.00005 0.00013 0.00020 -0.00027 9 3PY -0.00013 0.00000 0.00016 0.00007 -0.00032 10 3PZ 0.00005 0.00000 -0.00006 -0.00034 -0.00011 11 3 H 1S 0.00017 0.00002 -0.00091 -0.00166 -0.00020 12 2S -0.00055 -0.00036 0.00336 0.00176 0.00021 13 3PX -0.00009 -0.00005 0.00013 -0.00033 -0.00004 14 3PY 0.00011 0.00000 -0.00013 0.00022 0.00026 15 3PZ 0.00009 0.00000 -0.00011 0.00023 -0.00026 16 4 H 1S -0.00002 -0.00012 0.00013 0.00001 0.00003 17 2S 0.00023 0.00059 -0.00141 -0.00014 -0.00032 18 3PX 0.00002 0.00001 -0.00001 -0.00004 -0.00009 19 3PY 0.00000 -0.00003 0.00000 -0.00002 0.00001 20 3PZ 0.00000 0.00017 0.00003 -0.00002 -0.00003 21 5 H 1S -0.00002 -0.00012 0.00013 -0.00003 0.00000 22 2S 0.00023 0.00059 -0.00141 0.00034 0.00004 23 3PX 0.00002 0.00001 -0.00001 0.00010 0.00001 24 3PY 0.00000 -0.00013 -0.00002 -0.00003 0.00001 25 3PZ 0.00000 -0.00011 -0.00002 -0.00002 -0.00002 26 6 H 1S -0.00002 -0.00012 0.00013 0.00002 -0.00003 27 2S 0.00023 0.00059 -0.00141 -0.00021 0.00028 28 3PX 0.00002 0.00001 -0.00001 -0.00006 0.00008 29 3PY 0.00000 0.00016 0.00003 -0.00003 0.00002 30 3PZ 0.00000 -0.00006 -0.00001 -0.00001 -0.00002 31 7 Al 1S 0.00000 0.99682 0.00000 0.00000 0.00000 32 2S 0.00001 0.01265 -0.00011 0.00000 0.00000 33 2PX 0.00003 -0.00006 -0.00007 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00003 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.00003 36 3S -0.00002 -0.02642 -0.00014 0.00000 0.00000 37 3PX -0.00008 0.00022 -0.00014 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00007 0.00004 39 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00007 40 4S -0.00135 0.00279 0.00770 0.00000 0.00000 41 4PX 0.00074 0.00028 -0.00410 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 0.00147 -0.00091 43 4PZ 0.00000 0.00000 0.00000 0.00091 0.00147 44 5XX 0.00018 0.00925 -0.00041 0.00000 0.00000 45 5YY 0.00002 0.00941 -0.00009 -0.00001 -0.00007 46 5ZZ 0.00002 0.00941 -0.00009 0.00001 0.00007 47 5XY 0.00000 0.00000 0.00000 -0.00015 0.00009 48 5XZ 0.00000 0.00000 0.00000 -0.00009 -0.00015 49 5YZ 0.00000 0.00000 0.00000 -0.00008 0.00001 50 8 P 1S 0.99624 0.00000 -0.27406 0.00000 0.00000 51 2S 0.01414 -0.00005 1.02348 0.00000 0.00000 52 2PX -0.00001 -0.00001 -0.00644 -0.00011 0.00007 53 2PY 0.00000 0.00000 0.00000 0.84266 -0.52294 54 2PZ 0.00000 0.00000 0.00000 0.52294 0.84266 55 3S -0.02743 -0.00017 0.08155 0.00000 0.00000 56 3PX -0.00026 0.00013 0.00050 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.02473 -0.01535 58 3PZ 0.00000 0.00000 0.00000 0.01535 0.02473 59 4S 0.00598 0.00140 -0.02863 0.00000 0.00000 60 4PX 0.00030 0.00031 -0.00133 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 -0.00816 0.00507 62 4PZ 0.00000 0.00000 0.00000 -0.00507 -0.00816 63 5XX 0.00944 0.00005 -0.01960 0.00000 0.00000 64 5YY 0.00948 -0.00006 -0.01924 0.00006 0.00053 65 5ZZ 0.00948 -0.00006 -0.01924 -0.00006 -0.00053 66 5XY 0.00000 0.00000 0.00000 -0.00110 0.00068 67 5XZ 0.00000 0.00000 0.00000 -0.00068 -0.00110 68 5YZ 0.00000 0.00000 0.00000 0.00061 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -4.76791 -4.09808 -2.65478 -2.64863 -2.64863 1 1 H 1S 0.00080 -0.00013 0.00025 0.00001 0.00018 2 2S -0.00105 0.00130 -0.00217 -0.00006 -0.00149 3 3PX -0.00021 0.00013 -0.00017 0.00000 -0.00010 4 3PY -0.00003 0.00000 0.00000 0.00006 0.00000 5 3PZ 0.00022 -0.00001 0.00000 0.00001 -0.00001 6 2 H 1S 0.00080 -0.00013 0.00025 0.00015 -0.00010 7 2S -0.00105 0.00130 -0.00217 -0.00126 0.00080 8 3PX -0.00021 0.00013 -0.00017 -0.00008 0.00005 9 3PY 0.00021 -0.00001 0.00000 0.00000 0.00002 10 3PZ -0.00008 0.00000 0.00000 0.00003 0.00005 11 3 H 1S 0.00080 -0.00013 0.00025 -0.00016 -0.00008 12 2S -0.00105 0.00130 -0.00217 0.00132 0.00069 13 3PX -0.00021 0.00013 -0.00017 0.00009 0.00005 14 3PY -0.00017 0.00001 0.00000 0.00001 -0.00004 15 3PZ -0.00014 0.00000 0.00000 -0.00003 0.00004 16 4 H 1S -0.00012 0.00047 -0.00004 0.00005 0.00125 17 2S -0.00032 -0.00192 0.00017 -0.00015 -0.00345 18 3PX -0.00009 -0.00006 -0.00020 -0.00001 -0.00013 19 3PY -0.00001 0.00011 0.00001 -0.00016 0.00023 20 3PZ 0.00006 -0.00075 -0.00005 -0.00009 -0.00147 21 5 H 1S -0.00012 0.00047 -0.00004 -0.00111 -0.00058 22 2S -0.00032 -0.00192 0.00017 0.00307 0.00160 23 3PX -0.00009 -0.00006 -0.00020 0.00011 0.00006 24 3PY -0.00005 0.00060 0.00004 -0.00108 -0.00045 25 3PZ -0.00004 0.00048 0.00003 -0.00076 -0.00055 26 6 H 1S -0.00012 0.00047 -0.00004 0.00106 -0.00067 27 2S -0.00032 -0.00192 0.00017 -0.00292 0.00186 28 3PX -0.00009 -0.00006 -0.00020 -0.00011 0.00007 29 3PY 0.00006 -0.00071 -0.00005 -0.00120 0.00069 30 3PZ -0.00002 0.00028 0.00002 0.00038 -0.00042 31 7 Al 1S 0.00000 -0.26156 -0.00088 0.00000 0.00000 32 2S 0.00013 1.02301 0.00355 0.00000 0.00000 33 2PX -0.00024 -0.00285 0.99218 0.00001 0.00008 34 2PY 0.00000 0.00000 0.00000 0.97402 -0.19021 35 2PZ 0.00000 0.00000 -0.00008 0.19021 0.97402 36 3S 0.00192 0.07258 -0.00240 0.00000 0.00000 37 3PX 0.00048 -0.00118 0.03235 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03050 -0.00596 39 3PZ 0.00000 0.00000 0.00000 0.00596 0.03050 40 4S 0.00348 -0.00961 -0.00207 0.00000 0.00000 41 4PX -0.00220 -0.00094 -0.00818 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 -0.00602 0.00118 43 4PZ 0.00000 0.00000 0.00000 -0.00118 -0.00602 44 5XX -0.00194 -0.01856 -0.00110 0.00000 0.00000 45 5YY -0.00011 -0.01968 0.00150 0.00027 -0.00102 46 5ZZ -0.00011 -0.01968 0.00149 -0.00027 0.00102 47 5XY 0.00000 0.00000 0.00000 -0.00026 0.00005 48 5XZ 0.00000 0.00000 0.00000 -0.00005 -0.00026 49 5YZ 0.00000 0.00000 0.00000 -0.00118 -0.00031 50 8 P 1S -0.00173 0.00002 -0.00007 0.00000 0.00000 51 2S 0.00687 0.00019 -0.00008 0.00000 0.00000 52 2PX 0.99181 0.00001 0.00007 0.00000 0.00000 53 2PY 0.00014 0.00000 0.00000 0.00003 -0.00001 54 2PZ 0.00000 0.00000 0.00000 0.00001 0.00003 55 3S 0.00166 0.00119 -0.00224 0.00000 0.00000 56 3PX 0.02893 -0.00050 0.00080 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 -0.00014 0.00003 58 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00014 59 4S -0.00238 -0.00521 0.00653 0.00000 0.00000 60 4PX -0.01068 -0.00138 0.00175 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 -0.00138 0.00027 62 4PZ 0.00000 0.00000 0.00000 -0.00027 -0.00138 63 5XX -0.00064 -0.00065 0.00145 0.00000 0.00000 64 5YY -0.00013 0.00024 -0.00016 0.00003 -0.00012 65 5ZZ -0.00013 0.00024 -0.00016 -0.00003 0.00012 66 5XY 0.00000 0.00000 0.00000 -0.00027 0.00005 67 5XZ 0.00000 0.00000 0.00000 -0.00005 -0.00027 68 5YZ 0.00000 0.00000 0.00000 -0.00014 -0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -0.69916 -0.44039 -0.44038 -0.41728 -0.31552 1 1 H 1S 0.13111 -0.04750 -0.27626 -0.06168 -0.07960 2 2S 0.06100 -0.04724 -0.27475 -0.05815 -0.08721 3 3PX 0.00571 -0.00133 -0.00775 0.00153 0.00475 4 3PY -0.00159 0.00537 0.00051 0.00056 0.00065 5 3PZ 0.01050 -0.00081 -0.00935 -0.00369 -0.00426 6 2 H 1S 0.13111 -0.21548 0.17926 -0.06174 -0.07961 7 2S 0.06100 -0.21430 0.17828 -0.05822 -0.08722 8 3PX 0.00571 -0.00605 0.00503 0.00153 0.00475 9 3PY 0.00988 -0.00554 0.00711 -0.00348 -0.00401 10 3PZ -0.00387 0.00579 0.00156 0.00136 0.00157 11 3 H 1S 0.13110 0.26300 0.09698 -0.06167 -0.07961 12 2S 0.06100 0.26157 0.09645 -0.05814 -0.08723 13 3PX 0.00571 0.00738 0.00272 0.00153 0.00475 14 3PY -0.00829 -0.00580 -0.00564 0.00292 0.00337 15 3PZ -0.00662 -0.00696 0.00182 0.00233 0.00269 16 4 H 1S 0.00427 0.00168 0.00985 0.11690 -0.11099 17 2S 0.00446 0.00106 0.00624 0.10430 -0.11774 18 3PX -0.00015 -0.00007 -0.00041 -0.00151 -0.00099 19 3PY 0.00010 0.00018 0.00001 0.00126 -0.00081 20 3PZ -0.00069 -0.00002 -0.00029 -0.00831 0.00535 21 5 H 1S 0.00427 -0.00939 -0.00345 0.11691 -0.11097 22 2S 0.00446 -0.00595 -0.00218 0.10430 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32 2S 1.99035 33 2PX 1.98546 34 2PY 1.98966 35 2PZ 1.98966 36 3S 0.94008 37 3PX 0.20174 38 3PY 0.54391 39 3PZ 0.54390 40 4S 0.22218 41 4PX -0.01772 42 4PY 0.14430 43 4PZ 0.14430 44 5XX -0.02318 45 5YY 0.01286 46 5ZZ 0.01286 47 5XY 0.00167 48 5XZ 0.00167 49 5YZ 0.04262 50 8 P 1S 1.99857 51 2S 1.98992 52 2PX 1.99044 53 2PY 1.98892 54 2PZ 1.98892 55 3S 1.27270 56 3PX 0.96572 57 3PY 0.75703 58 3PZ 0.75703 59 4S 0.42221 60 4PX 0.41226 61 4PY 0.16262 62 4PZ 0.16263 63 5XX -0.01609 64 5YY -0.00513 65 5ZZ -0.00513 66 5XY 0.02807 67 5XZ 0.02807 68 5YZ 0.01805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.672953 -0.021240 -0.021240 0.000186 -0.000271 -0.000271 2 H -0.021240 0.672951 -0.021236 -0.000271 -0.000271 0.000186 3 H -0.021240 -0.021236 0.672958 -0.000271 0.000186 -0.000271 4 H 0.000186 -0.000271 -0.000271 0.778681 -0.008453 -0.008451 5 H -0.000271 -0.000271 0.000186 -0.008453 0.778694 -0.008451 6 H -0.000271 0.000186 -0.000271 -0.008451 -0.008451 0.778688 7 Al -0.002067 -0.002070 -0.002068 0.400068 0.400063 0.400069 8 P 0.341391 0.341391 0.341387 -0.011606 -0.011606 -0.011610 7 8 1 H -0.002067 0.341391 2 H -0.002070 0.341391 3 H -0.002068 0.341387 4 H 0.400068 -0.011606 5 H 0.400063 -0.011606 6 H 0.400069 -0.011610 7 Al 11.452545 0.078676 8 P 0.078676 13.848775 Mulliken charges: 1 1 H 0.030560 2 H 0.030560 3 H 0.030555 4 H -0.149883 5 H -0.149891 6 H -0.149889 7 Al 0.274785 8 P 0.083203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.174878 8 P 0.174878 Electronic spatial extent (au): = 342.6748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2779 Y= 0.0001 Z= 0.0000 Tot= 4.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8222 YY= -32.4583 ZZ= -32.4584 XY= -0.0001 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4240 YY= -1.2120 ZZ= -1.2121 XY= -0.0001 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3430 YYY= -1.3183 ZZZ= -2.7259 XYY= -11.9897 XXY= 0.0003 XXZ= -0.0011 XZZ= -11.9895 YZZ= 1.3187 YYZ= 2.7256 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.3879 YYYY= -91.3395 ZZZZ= -91.3385 XXXY= -0.0021 XXXZ= -0.0028 YYYX= -1.3243 YYYZ= 0.0000 ZZZX= -2.7382 ZZZY= 0.0003 XXYY= -85.8650 XXZZ= -85.8653 YYZZ= -30.4466 XXYZ= 0.0012 YYXZ= 2.7371 ZZXY= 1.3246 N-N= 8.570853619439D+01 E-N=-1.568014342810D+03 KE= 5.851531836478D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.134879 106.044123 2 O -56.008033 79.151823 3 O -6.609931 15.678105 4 O -4.771708 14.708793 5 O -4.771708 14.708794 6 O -4.767912 14.711296 7 O -4.098084 10.768172 8 O -2.654777 9.808824 9 O -2.648625 9.812367 10 O -2.648625 9.812365 11 O -0.699157 1.624142 12 O -0.440389 1.088666 13 O -0.440383 1.088684 14 O -0.417283 0.962814 15 O -0.315516 1.257179 16 O -0.276619 0.675227 17 O -0.276615 0.675217 18 V -0.004529 0.946795 19 V -0.004520 0.946829 20 V 0.000174 0.827901 21 V 0.076422 1.176301 22 V 0.087346 0.395086 23 V 0.087358 0.395091 24 V 0.106051 1.348016 25 V 0.154733 0.721394 26 V 0.221361 1.172856 27 V 0.222279 1.332668 28 V 0.222287 1.332674 29 V 0.257863 1.708889 30 V 0.257865 1.708899 31 V 0.259010 1.577158 32 V 0.485482 1.528818 33 V 0.491796 1.309971 34 V 0.491813 1.309991 35 V 0.554651 1.548691 36 V 0.601727 1.517989 37 V 0.601734 1.517956 38 V 0.636591 1.483954 39 V 0.636602 1.484008 40 V 0.660682 1.712400 41 V 0.660693 1.712403 42 V 0.796376 2.024111 43 V 0.935307 2.515459 44 V 1.070832 2.402720 45 V 1.070836 2.402741 46 V 1.108771 2.302122 47 V 1.136275 2.623174 48 V 1.136280 2.623221 49 V 1.911425 2.761279 50 V 1.976283 2.829857 51 V 1.976285 2.829856 52 V 2.044353 2.750090 53 V 2.084518 5.625004 54 V 2.144878 3.033403 55 V 2.144893 3.033404 56 V 2.146934 2.924891 57 V 2.160645 2.896667 58 V 2.160656 2.896684 59 V 2.212189 3.446799 60 V 2.232841 2.959707 61 V 2.232855 2.959720 62 V 2.544450 3.952705 63 V 2.555722 3.826176 64 V 2.703052 3.603079 65 V 2.703067 3.603099 66 V 2.760702 4.109477 67 V 2.760714 4.109499 68 V 3.520980 10.453031 Total kinetic energy from orbitals= 5.851531836478D+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_PH3AlH3_MO Storage needed: 14264 in NPA, 18783 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.95789 -0.14918 2 H 1 S Ryd( 2S) 0.00076 0.75783 3 H 1 px Ryd( 2p) 0.00017 2.20514 4 H 1 py Ryd( 2p) 0.00005 2.06190 5 H 1 pz Ryd( 2p) 0.00029 2.52844 6 H 2 S Val( 1S) 0.95789 -0.14919 7 H 2 S Ryd( 2S) 0.00076 0.75783 8 H 2 px Ryd( 2p) 0.00017 2.20508 9 H 2 py Ryd( 2p) 0.00026 2.47442 10 H 2 pz Ryd( 2p) 0.00008 2.11597 11 H 3 S Val( 1S) 0.95789 -0.14919 12 H 3 S Ryd( 2S) 0.00076 0.75783 13 H 3 px Ryd( 2p) 0.00017 2.20517 14 H 3 py Ryd( 2p) 0.00020 2.34919 15 H 3 pz Ryd( 2p) 0.00014 2.24106 16 H 4 S Val( 1S) 1.34099 -0.15004 17 H 4 S Ryd( 2S) 0.00029 0.93541 18 H 4 px Ryd( 2p) 0.00002 2.13724 19 H 4 py Ryd( 2p) 0.00002 2.14945 20 H 4 pz Ryd( 2p) 0.00087 2.51292 21 H 5 S Val( 1S) 1.34100 -0.15004 22 H 5 S Ryd( 2S) 0.00029 0.93540 23 H 5 px Ryd( 2p) 0.00002 2.13724 24 H 5 py Ryd( 2p) 0.00054 2.37332 25 H 5 pz Ryd( 2p) 0.00035 2.28907 26 H 6 S Val( 1S) 1.34099 -0.15004 27 H 6 S Ryd( 2S) 0.00029 0.93540 28 H 6 px Ryd( 2p) 0.00002 2.13724 29 H 6 py Ryd( 2p) 0.00077 2.47082 30 H 6 pz Ryd( 2p) 0.00012 2.19156 31 Al 7 S Cor( 1S) 2.00000 -55.25600 32 Al 7 S Cor( 2S) 1.99944 -4.77469 33 Al 7 S Val( 3S) 0.88740 -0.11399 34 Al 7 S Ryd( 4S) 0.00031 0.40418 35 Al 7 S Ryd( 5S) 0.00001 1.90240 36 Al 7 px Cor( 2p) 1.99945 -2.65254 37 Al 7 px Val( 3p) 0.21948 0.01313 38 Al 7 px Ryd( 4p) 0.00022 0.19843 39 Al 7 py Cor( 2p) 1.99980 -2.64330 40 Al 7 py Val( 3p) 0.53537 0.09075 41 Al 7 py Ryd( 4p) 0.00009 0.18476 42 Al 7 pz Cor( 2p) 1.99980 -2.64330 43 Al 7 pz Val( 3p) 0.53537 0.09074 44 Al 7 pz Ryd( 4p) 0.00009 0.18477 45 Al 7 dxy Ryd( 3d) 0.00016 0.59246 46 Al 7 dxz Ryd( 3d) 0.00016 0.59246 47 Al 7 dyz Ryd( 3d) 0.00682 0.84978 48 Al 7 dx2y2 Ryd( 3d) 0.00555 0.78791 49 Al 7 dz2 Ryd( 3d) 0.00639 0.82912 50 P 8 S Cor( 1S) 2.00000 -76.55775 51 P 8 S Cor( 2S) 1.99912 -7.01261 52 P 8 S Val( 3S) 1.46541 -0.54972 53 P 8 S Ryd( 4S) 0.00282 0.48298 54 P 8 S Ryd( 5S) 0.00000 3.41098 55 P 8 px Cor( 2p) 1.99988 -4.76230 56 P 8 px Val( 3p) 1.42504 -0.18889 57 P 8 px Ryd( 4p) 0.00847 0.28679 58 P 8 py Cor( 2p) 1.99991 -4.76550 59 P 8 py Val( 3p) 0.98175 -0.16257 60 P 8 py Ryd( 4p) 0.00249 0.26521 61 P 8 pz Cor( 2p) 1.99991 -4.76550 62 P 8 pz Val( 3p) 0.98176 -0.16258 63 P 8 pz Ryd( 4p) 0.00249 0.26521 64 P 8 dxy Ryd( 3d) 0.00940 0.74328 65 P 8 dxz Ryd( 3d) 0.00941 0.74329 66 P 8 dyz Ryd( 3d) 0.00558 0.72115 67 P 8 dx2y2 Ryd( 3d) 0.00213 0.70555 68 P 8 dz2 Ryd( 3d) 0.00443 0.71597 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.04084 0.00000 0.95789 0.00127 0.95916 H 2 0.04084 0.00000 0.95789 0.00127 0.95916 H 3 0.04084 0.00000 0.95789 0.00127 0.95916 H 4 -0.34220 0.00000 1.34099 0.00121 1.34220 H 5 -0.34220 0.00000 1.34100 0.00121 1.34220 H 6 -0.34220 0.00000 1.34099 0.00121 1.34220 Al 7 0.80409 9.99850 2.17761 0.01979 12.19591 P 8 0.09999 9.99882 4.85396 0.04723 14.90001 ======================================================================= * Total * 0.00000 19.99732 13.92822 0.07446 34.00000 Natural Population -------------------------------------------------------- Core 19.99732 ( 99.9866% of 20) Valence 13.92822 ( 99.4873% of 14) Natural Minimal Basis 33.92554 ( 99.7810% of 34) Natural Rydberg Basis 0.07446 ( 0.2190% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.96) H 2 1S( 0.96) H 3 1S( 0.96) H 4 1S( 1.34) H 5 1S( 1.34) H 6 1S( 1.34) Al 7 [core]3S( 0.89)3p( 1.29)3d( 0.02) P 8 [core]3S( 1.47)3p( 3.39)3d( 0.03)4p( 0.01) 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 33.87061 0.12939 10 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99732 ( 99.987% of 20) Valence Lewis 13.87330 ( 99.095% of 14) ================== ============================ Total Lewis 33.87061 ( 99.619% of 34) ----------------------------------------------------- Valence non-Lewis 0.11923 ( 0.351% of 34) Rydberg non-Lewis 0.01016 ( 0.030% of 34) ================== ============================ Total non-Lewis 0.12939 ( 0.381% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99575) BD ( 1) H 1 - P 8 ( 47.61%) 0.6900* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 -0.0099 0.0025 -0.0167 ( 52.39%) 0.7238* P 8 s( 20.13%)p 3.92( 78.91%)d 0.05( 0.96%) 0.0000 -0.0001 -0.4483 0.0180 0.0001 0.0000 0.3633 0.0016 0.0000 -0.1211 0.0056 0.0000 0.8007 -0.0373 0.0114 -0.0754 0.0180 -0.0200 -0.0555 2. (1.99575) BD ( 1) H 2 - P 8 ( 47.61%) 0.6900* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 -0.0099 -0.0158 0.0062 ( 52.39%) 0.7238* P 8 s( 20.13%)p 3.92( 78.91%)d 0.05( 0.96%) 0.0000 -0.0001 -0.4483 0.0179 0.0001 0.0000 0.3632 0.0016 0.0000 0.7540 -0.0352 0.0000 -0.2954 0.0138 -0.0710 0.0278 0.0413 0.0314 0.0334 3. (1.99575) BD ( 1) H 3 - P 8 ( 47.61%) 0.6900* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 -0.0099 0.0132 0.0106 ( 52.39%) 0.7238* P 8 s( 20.13%)p 3.92( 78.91%)d 0.05( 0.96%) 0.0000 -0.0001 -0.4483 0.0180 0.0001 0.0000 0.3633 0.0016 0.0000 -0.6328 0.0295 0.0000 -0.5052 0.0236 0.0596 0.0476 -0.0593 0.0158 0.0065 4. (1.96742) BD ( 1) H 4 -Al 7 ( 67.97%) 0.8245* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0037 0.0038 -0.0251 ( 32.03%) 0.5659*Al 7 s( 29.35%)p 2.37( 69.63%)d 0.03( 1.02%) 0.0000 0.0000 0.5417 0.0056 -0.0004 0.0001 0.1951 -0.0079 0.0000 -0.1214 -0.0005 0.0001 0.8021 0.0033 -0.0016 0.0104 -0.0271 0.0076 0.0965 5. (1.96742) BD ( 1) H 5 -Al 7 ( 67.97%) 0.8245* H 5 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0037 0.0198 0.0158 ( 32.03%) 0.5659*Al 7 s( 29.35%)p 2.37( 69.63%)d 0.03( 1.02%) 0.0000 0.0000 0.5417 0.0056 -0.0004 0.0001 0.1951 -0.0079 -0.0001 -0.6340 -0.0026 0.0000 -0.5062 -0.0021 -0.0082 -0.0066 0.0893 -0.0462 0.0033 6. (1.96742) BD ( 1) H 6 -Al 7 ( 67.97%) 0.8245* H 6 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0037 -0.0236 0.0093 ( 32.03%) 0.5659*Al 7 s( 29.35%)p 2.37( 69.63%)d 0.03( 1.02%) 0.0000 0.0000 0.5417 0.0056 -0.0004 0.0001 0.1951 -0.0079 0.0001 0.7554 0.0031 0.0000 -0.2959 -0.0012 0.0098 -0.0039 -0.0622 -0.0697 -0.0373 7. (1.98377) BD ( 1)Al 7 - P 8 ( 12.63%) 0.3554*Al 7 s( 11.98%)p 7.23( 86.67%)d 0.11( 1.35%) 0.0000 0.0002 0.3447 -0.0311 0.0022 0.0000 -0.9309 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1006 -0.0581 ( 87.37%) 0.9347* P 8 s( 39.61%)p 1.52( 60.35%)d 0.00( 0.04%) 0.0000 0.0001 0.6290 0.0231 0.0003 0.0000 0.7742 0.0643 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0094 8. (2.00000) CR ( 1)Al 7 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 9. (1.99944) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 10. (1.99945) CR ( 3)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 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 11. (1.99981) CR ( 4)Al 7 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99981) CR ( 5)Al 7 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) P 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 14. (1.99912) CR ( 2) P 8 s(100.00%) 0.0000 1.0000 -0.0002 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 15. (1.99988) CR ( 3) P 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 16. (1.99991) CR ( 4) P 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 17. (1.99991) CR ( 5) P 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 18. (0.00080) RY*( 1) H 1 s( 96.34%)p 0.04( 3.66%) -0.0067 0.9815 0.0947 -0.0249 0.1643 19. (0.00009) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 20. (0.00005) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 21. (0.00001) RY*( 4) H 1 s( 3.58%)p26.96( 96.42%) 22. (0.00080) RY*( 1) H 2 s( 96.34%)p 0.04( 3.66%) -0.0067 0.9815 0.0947 0.1547 -0.0606 23. (0.00009) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 24. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 2 s( 3.58%)p26.96( 96.42%) 26. (0.00080) RY*( 1) H 3 s( 96.34%)p 0.04( 3.66%) -0.0067 0.9815 0.0947 -0.1299 -0.1037 27. (0.00009) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 28. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 29. (0.00001) RY*( 4) H 3 s( 3.58%)p26.97( 96.42%) 30. (0.00029) RY*( 1) H 4 s( 98.97%)p 0.01( 1.03%) 0.0012 0.9948 -0.0470 -0.0134 0.0889 31. (0.00000) RY*( 2) H 4 s( 0.22%)p99.99( 99.78%) 32. (0.00000) RY*( 3) H 4 s( 0.02%)p99.99( 99.98%) 33. (0.00001) RY*( 4) H 4 s( 0.85%)p99.99( 99.15%) 34. (0.00029) RY*( 1) H 5 s( 98.97%)p 0.01( 1.03%) 0.0012 0.9948 -0.0470 -0.0702 -0.0561 35. (0.00000) RY*( 2) H 5 s( 0.22%)p99.99( 99.78%) 36. (0.00001) RY*( 3) H 5 s( 0.53%)p99.99( 99.47%) 37. (0.00001) RY*( 4) H 5 s( 0.34%)p99.99( 99.66%) 38. (0.00029) RY*( 1) H 6 s( 98.97%)p 0.01( 1.03%) 0.0012 0.9948 -0.0470 0.0837 -0.0328 39. (0.00000) RY*( 2) H 6 s( 0.22%)p99.99( 99.78%) 40. (0.00001) RY*( 3) H 6 s( 0.76%)p99.99( 99.24%) 41. (0.00000) RY*( 4) H 6 s( 0.12%)p99.99( 99.88%) 42. (0.00017) RY*( 1)Al 7 s( 39.43%)p 1.22( 48.23%)d 0.31( 12.34%) 0.0000 0.0000 -0.0146 0.6127 0.1367 0.0000 -0.0797 -0.6898 0.0000 -0.0001 0.0012 0.0000 -0.0005 0.0087 0.0011 0.0081 -0.0017 -0.3029 0.1778 43. (0.00017) RY*( 2)Al 7 s( 0.00%)p 1.00( 50.53%)d 0.98( 49.47%) 0.0000 0.0000 0.0000 0.0013 0.0003 0.0000 -0.0001 -0.0011 0.0000 0.0394 -0.7097 0.0000 0.0002 -0.0041 -0.6585 -0.0038 0.2232 0.0528 0.0923 44. (0.00017) RY*( 3)Al 7 s( 0.01%)p 1.00( 50.51%)d 0.98( 49.48%) 0.0000 0.0000 -0.0002 0.0074 0.0017 0.0000 -0.0010 -0.0085 0.0000 -0.0002 0.0041 0.0000 0.0394 -0.7096 0.0038 -0.6585 0.1064 -0.1154 -0.1911 45. (0.00008) RY*( 4)Al 7 s( 35.88%)p 0.07( 2.48%)d 1.72( 61.64%) 46. (0.00000) RY*( 5)Al 7 s( 23.71%)p 2.00( 47.47%)d 1.22( 28.82%) 47. (0.00000) RY*( 6)Al 7 s( 0.00%)p 1.00( 46.26%)d 1.16( 53.74%) 48. (0.00000) RY*( 7)Al 7 s( 0.00%)p 1.00( 46.27%)d 1.16( 53.73%) 49. (0.00000) RY*( 8)Al 7 s( 0.00%)p 1.00( 4.49%)d21.28( 95.51%) 50. (0.00000) RY*( 9)Al 7 s( 99.30%)p 0.01( 0.70%)d 0.00( 0.01%) 51. (0.00000) RY*(10)Al 7 s( 1.66%)p 4.53( 7.51%)d54.81( 90.83%) 52. (0.00206) RY*( 1) P 8 s( 0.00%)p 1.00( 27.41%)d 2.65( 72.59%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0003 0.0000 0.1227 0.5090 0.0000 0.0003 0.0011 0.7820 0.0016 -0.3048 -0.0735 -0.1270 53. (0.00206) RY*( 2) P 8 s( 0.00%)p 1.00( 27.41%)d 2.65( 72.59%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0010 0.0000 0.1227 0.5090 -0.0016 0.7820 -0.1466 0.1524 0.2640 54. (0.00162) RY*( 3) P 8 s( 46.11%)p 1.10( 50.68%)d 0.07( 3.21%) 0.0000 0.0000 -0.0211 0.6785 -0.0152 0.0000 -0.0577 0.7096 0.0000 -0.0001 -0.0002 0.0000 0.0000 -0.0001 -0.0004 -0.0002 0.0002 -0.1553 0.0896 55. (0.00004) RY*( 4) P 8 s( 53.17%)p 0.88( 46.59%)d 0.00( 0.25%) 56. (0.00000) RY*( 5) P 8 s( 0.00%)p 1.00( 70.36%)d 0.42( 29.64%) 57. (0.00000) RY*( 6) P 8 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 58. (0.00000) RY*( 7) P 8 s( 0.00%)p 1.00( 70.36%)d 0.42( 29.64%) 59. (0.00000) RY*( 8) P 8 s( 0.00%)p 1.00( 3.65%)d26.38( 96.35%) 60. (0.00001) RY*( 9) P 8 s( 0.54%)p 5.56( 3.02%)d99.99( 96.44%) 61. (0.00000) RY*(10) P 8 s( 0.20%)p17.27( 3.42%)d99.99( 96.38%) 62. (0.01521) BD*( 1) H 1 - P 8 ( 52.39%) 0.7238* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 -0.0099 0.0025 -0.0167 ( 47.61%) -0.6900* P 8 s( 20.13%)p 3.92( 78.91%)d 0.05( 0.96%) 0.0000 -0.0001 -0.4483 0.0180 0.0001 0.0000 0.3633 0.0016 0.0000 -0.1211 0.0056 0.0000 0.8007 -0.0373 0.0114 -0.0754 0.0180 -0.0200 -0.0555 63. (0.01521) BD*( 1) H 2 - P 8 ( 52.39%) 0.7238* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 -0.0099 -0.0158 0.0062 ( 47.61%) -0.6900* P 8 s( 20.13%)p 3.92( 78.91%)d 0.05( 0.96%) 0.0000 -0.0001 -0.4483 0.0179 0.0001 0.0000 0.3632 0.0016 0.0000 0.7540 -0.0352 0.0000 -0.2954 0.0138 -0.0710 0.0278 0.0413 0.0314 0.0334 64. (0.01521) BD*( 1) H 3 - P 8 ( 52.39%) 0.7238* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 -0.0099 0.0132 0.0106 ( 47.61%) -0.6900* P 8 s( 20.13%)p 3.92( 78.91%)d 0.05( 0.96%) 0.0000 -0.0001 -0.4483 0.0180 0.0001 0.0000 0.3633 0.0016 0.0000 -0.6328 0.0295 0.0000 -0.5052 0.0236 0.0596 0.0476 -0.0593 0.0158 0.0065 65. (0.01428) BD*( 1) H 4 -Al 7 ( 32.03%) 0.5659* H 4 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0009 0.0037 -0.0038 0.0251 ( 67.97%) -0.8245*Al 7 s( 29.35%)p 2.37( 69.63%)d 0.03( 1.02%) 0.0000 0.0000 -0.5417 -0.0056 0.0004 -0.0001 -0.1951 0.0079 0.0000 0.1214 0.0005 -0.0001 -0.8021 -0.0033 0.0016 -0.0104 0.0271 -0.0076 -0.0965 66. (0.01428) BD*( 1) H 5 -Al 7 ( 32.03%) 0.5659* H 5 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0009 0.0037 -0.0198 -0.0158 ( 67.97%) -0.8245*Al 7 s( 29.35%)p 2.37( 69.63%)d 0.03( 1.02%) 0.0000 0.0000 -0.5417 -0.0056 0.0004 -0.0001 -0.1951 0.0079 0.0001 0.6340 0.0026 0.0000 0.5062 0.0021 0.0082 0.0066 -0.0893 0.0462 -0.0033 67. (0.01428) BD*( 1) H 6 -Al 7 ( 32.03%) 0.5659* H 6 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0009 0.0037 0.0236 -0.0093 ( 67.97%) -0.8245*Al 7 s( 29.35%)p 2.37( 69.63%)d 0.03( 1.02%) 0.0000 0.0000 -0.5417 -0.0056 0.0004 -0.0001 -0.1951 0.0079 -0.0001 -0.7554 -0.0031 0.0000 0.2959 0.0012 -0.0098 0.0039 0.0622 0.0697 0.0373 68. (0.03075) BD*( 1)Al 7 - P 8 ( 87.37%) 0.9347*Al 7 s( 11.98%)p 7.23( 86.67%)d 0.11( 1.35%) 0.0000 0.0002 0.3447 -0.0311 0.0022 0.0000 -0.9309 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1006 -0.0581 ( 12.63%) -0.3554* P 8 s( 39.61%)p 1.52( 60.35%)d 0.00( 0.04%) 0.0000 0.0001 0.6290 0.0231 0.0003 0.0000 0.7742 0.0643 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0094 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 ======================================================================================== 1. BD ( 1) H 1 - P 8 30.3 345.0 -- -- -- 153.4 162.4 3.8 2. BD ( 1) H 2 - P 8 108.6 59.1 -- -- -- 70.7 243.1 3.8 3. BD ( 1) H 3 - P 8 123.0 305.5 -- -- -- 55.7 121.2 3.8 4. BD ( 1) H 4 -Al 7 169.0 128.6 -- -- -- 15.5 326.9 6.1 5. BD ( 1) H 5 -Al 7 51.7 98.7 -- -- -- 127.5 286.4 6.1 6. BD ( 1) H 6 -Al 7 68.8 262.7 -- -- -- 110.8 76.1 6.1 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 1. BD ( 1) H 1 - P 8 / 63. BD*( 1) H 2 - P 8 1.02 0.74 0.025 1. BD ( 1) H 1 - P 8 / 64. BD*( 1) H 3 - P 8 1.02 0.74 0.025 2. BD ( 1) H 2 - P 8 / 62. BD*( 1) H 1 - P 8 1.02 0.74 0.025 2. BD ( 1) H 2 - P 8 / 64. BD*( 1) H 3 - P 8 1.02 0.74 0.025 3. BD ( 1) H 3 - P 8 / 62. BD*( 1) H 1 - P 8 1.02 0.74 0.025 3. BD ( 1) H 3 - P 8 / 63. BD*( 1) H 2 - P 8 1.02 0.74 0.025 4. BD ( 1) H 4 -Al 7 / 62. BD*( 1) H 1 - P 8 1.43 0.53 0.025 4. BD ( 1) H 4 -Al 7 / 66. BD*( 1) H 5 -Al 7 2.60 0.55 0.034 4. BD ( 1) H 4 -Al 7 / 67. BD*( 1) H 6 -Al 7 2.60 0.55 0.034 4. BD ( 1) H 4 -Al 7 / 68. BD*( 1)Al 7 - P 8 4.16 0.42 0.037 5. BD ( 1) H 5 -Al 7 / 64. BD*( 1) H 3 - P 8 1.43 0.53 0.025 5. BD ( 1) H 5 -Al 7 / 65. BD*( 1) H 4 -Al 7 2.60 0.55 0.034 5. BD ( 1) H 5 -Al 7 / 67. BD*( 1) H 6 -Al 7 2.60 0.55 0.034 5. BD ( 1) H 5 -Al 7 / 68. BD*( 1)Al 7 - P 8 4.16 0.42 0.037 6. BD ( 1) H 6 -Al 7 / 63. BD*( 1) H 2 - P 8 1.43 0.53 0.025 6. BD ( 1) H 6 -Al 7 / 65. BD*( 1) H 4 -Al 7 2.60 0.55 0.034 6. BD ( 1) H 6 -Al 7 / 66. BD*( 1) H 5 -Al 7 2.60 0.55 0.034 6. BD ( 1) H 6 -Al 7 / 68. BD*( 1)Al 7 - P 8 4.16 0.42 0.037 7. BD ( 1)Al 7 - P 8 / 62. BD*( 1) H 1 - P 8 1.20 0.68 0.025 7. BD ( 1)Al 7 - P 8 / 63. BD*( 1) H 2 - P 8 1.20 0.68 0.025 7. BD ( 1)Al 7 - P 8 / 64. BD*( 1) H 3 - P 8 1.20 0.68 0.025 7. BD ( 1)Al 7 - P 8 / 65. BD*( 1) H 4 -Al 7 1.49 0.71 0.029 7. BD ( 1)Al 7 - P 8 / 66. BD*( 1) H 5 -Al 7 1.49 0.71 0.029 7. BD ( 1)Al 7 - P 8 / 67. BD*( 1) H 6 -Al 7 1.49 0.71 0.029 9. CR ( 2)Al 7 / 68. BD*( 1)Al 7 - P 8 1.54 4.87 0.078 10. CR ( 3)Al 7 / 68. BD*( 1)Al 7 - P 8 0.64 2.75 0.038 14. CR ( 2) P 8 / 18. RY*( 1) H 1 0.81 7.84 0.071 14. CR ( 2) P 8 / 22. RY*( 1) H 2 0.81 7.84 0.071 14. CR ( 2) P 8 / 26. RY*( 1) H 3 0.81 7.84 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6PAl) 1. BD ( 1) H 1 - P 8 1.99575 -0.54592 64(g),63(g) 2. BD ( 1) H 2 - P 8 1.99575 -0.54592 64(g),62(g) 3. BD ( 1) H 3 - P 8 1.99575 -0.54592 62(g),63(g) 4. BD ( 1) H 4 -Al 7 1.96742 -0.32829 68(g),66(g),67(g),62(v) 5. BD ( 1) H 5 -Al 7 1.96742 -0.32829 68(g),65(g),67(g),64(v) 6. BD ( 1) H 6 -Al 7 1.96742 -0.32830 68(g),65(g),66(g),63(v) 7. BD ( 1)Al 7 - P 8 1.98377 -0.48158 66(g),67(g),65(g),64(g) 62(g),63(g) 8. CR ( 1)Al 7 2.00000 -55.25600 9. CR ( 2)Al 7 1.99944 -4.77467 68(g) 10. CR ( 3)Al 7 1.99945 -2.65253 68(g) 11. CR ( 4)Al 7 1.99981 -2.64329 12. CR ( 5)Al 7 1.99981 -2.64329 13. CR ( 1) P 8 2.00000 -76.55775 14. CR ( 2) P 8 1.99912 -7.01220 18(v),22(v),26(v) 15. CR ( 3) P 8 1.99988 -4.76230 16. CR ( 4) P 8 1.99991 -4.76551 17. CR ( 5) P 8 1.99991 -4.76551 18. RY*( 1) H 1 0.00080 0.82917 19. RY*( 2) H 1 0.00009 2.07736 20. RY*( 3) H 1 0.00005 2.05099 21. RY*( 4) H 1 0.00001 2.59280 22. RY*( 1) H 2 0.00080 0.82918 23. RY*( 2) H 2 0.00009 2.07734 24. RY*( 3) H 2 0.00005 2.05099 25. RY*( 4) H 2 0.00001 2.59280 26. RY*( 1) H 3 0.00080 0.82916 27. RY*( 2) H 3 0.00009 2.07735 28. RY*( 3) H 3 0.00005 2.05097 29. RY*( 4) H 3 0.00001 2.59275 30. RY*( 1) H 4 0.00029 0.95513 31. RY*( 2) H 4 0.00000 2.13575 32. RY*( 3) H 4 0.00000 2.14895 33. RY*( 4) H 4 0.00001 2.49457 34. RY*( 1) H 5 0.00029 0.95513 35. RY*( 2) H 5 0.00000 2.13574 36. RY*( 3) H 5 0.00001 2.36244 37. RY*( 4) H 5 0.00001 2.28110 38. RY*( 1) H 6 0.00029 0.95513 39. RY*( 2) H 6 0.00000 2.13574 40. RY*( 3) H 6 0.00001 2.45479 41. RY*( 4) H 6 0.00000 2.18875 42. RY*( 1)Al 7 0.00017 0.26114 43. RY*( 2)Al 7 0.00017 0.39076 44. RY*( 3)Al 7 0.00017 0.39080 45. RY*( 4)Al 7 0.00008 0.61287 46. RY*( 5)Al 7 0.00000 0.39456 47. RY*( 6)Al 7 0.00000 0.42421 48. RY*( 7)Al 7 0.00000 0.42417 49. RY*( 8)Al 7 0.00000 0.78786 50. RY*( 9)Al 7 0.00000 2.00760 51. RY*( 10)Al 7 0.00000 0.75995 52. RY*( 1) P 8 0.00206 0.60188 53. RY*( 2) P 8 0.00206 0.60186 54. RY*( 3) P 8 0.00162 0.43449 55. RY*( 4) P 8 0.00004 0.32009 56. RY*( 5) P 8 0.00000 0.44067 57. RY*( 6) P 8 0.00000 3.40344 58. RY*( 7) P 8 0.00000 0.44065 59. RY*( 8) P 8 0.00000 0.65685 60. RY*( 9) P 8 0.00001 0.70719 61. RY*( 10) P 8 0.00000 0.67517 62. BD*( 1) H 1 - P 8 0.01521 0.19856 63. BD*( 1) H 2 - P 8 0.01521 0.19855 64. BD*( 1) H 3 - P 8 0.01521 0.19852 65. BD*( 1) H 4 -Al 7 0.01428 0.22448 66. BD*( 1) H 5 -Al 7 0.01428 0.22449 67. BD*( 1) H 6 -Al 7 0.01428 0.22449 68. BD*( 1)Al 7 - P 8 0.03075 0.09523 ------------------------------- Total Lewis 33.87061 ( 99.6195%) Valence non-Lewis 0.11923 ( 0.3507%) Rydberg non-Lewis 0.01016 ( 0.0299%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-280|SP|RB3LYP|6-31G(d,p)|Al1H6P1|NPA11|14-O ct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NPA_PH 3AlH3_MO||0,1|H,0,-1.85715021,-0.18445471,1.21986497|H,0,-1.85701241,1 .14880698,-0.4500586|H,0,-1.85728258,-0.96413838,-0.76974543|H,0,1.598 38161,0.23720031,-1.56701339|H,0,1.59820886,1.23852089,0.98886685|H,0, 1.59831765,-1.4756434,0.57814579|Al,0,1.40915552,-0.000007,0.00000632| P,0,-1.16949897,-0.00001338,-0.00000949||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-587.3736817|RMSD=9.211e-009|Dipole=-1.6830492,-0.000037,0.00 00186|Quadrupole=1.8022175,-0.9010744,-0.9011431,0.0000728,0.0002091,0 .0000959|PG=C01 [X(Al1H6P1)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE 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 15:46:22 2013.