Entering Link 1 = C:\G09W\l1.exe PID= 3944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 06-Feb-2010 ****************************************** %chk=D:\Yr3InorganicComputational\Project\ross_Al3P3H6_vib.chk --------------------------------------------------- # freq b3lyp/3-21g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- ross_Al3P3H6_vib ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.79084 2.12497 -0.32592 H 1.20541 3.23738 0.47496 P 1.44494 -1.74809 -0.32515 H 2.20096 -2.66175 0.47784 P -2.23609 -0.37743 -0.3271 H -3.40593 -0.57619 0.47471 Al 2.20542 0.37176 0.27683 H 3.69251 0.62387 0.79944 Al -0.78084 -2.09485 0.27797 H -1.30703 -3.50749 0.80331 Al -1.42426 1.72367 0.27892 H -2.38537 2.88502 0.8041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.790839 2.124973 -0.325924 2 1 0 1.205408 3.237384 0.474964 3 15 0 1.444943 -1.748094 -0.325148 4 1 0 2.200961 -2.661754 0.477835 5 15 0 -2.236094 -0.377431 -0.327102 6 1 0 -3.405927 -0.576188 0.474713 7 13 0 2.205416 0.371755 0.276826 8 1 0 3.692505 0.623873 0.799442 9 13 0 -0.780837 -2.094849 0.277970 10 1 0 -1.307032 -3.507494 0.803308 11 13 0 -1.424261 1.723667 0.278916 12 1 0 -2.385365 2.885019 0.804097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.432043 0.000000 3 P 3.927913 5.054953 0.000000 4 H 5.054427 5.982555 1.432173 0.000000 5 P 3.927385 5.055110 3.927945 5.055048 0.000000 6 H 5.054714 5.983957 5.054115 5.982206 1.432104 7 Al 2.331975 3.041563 2.331191 3.040165 4.544559 8 H 3.455346 3.622344 3.455787 3.622634 6.117189 9 Al 4.543319 5.693565 2.331971 3.041783 2.330968 10 H 6.115629 7.205105 3.455759 3.623151 3.455181 11 Al 2.330997 3.040548 4.544266 5.693305 2.332583 12 H 3.455849 3.623002 6.116550 7.204688 3.456222 6 7 8 9 10 6 H 0.000000 7 Al 5.694289 0.000000 8 H 7.206478 1.596285 0.000000 9 Al 3.039101 3.873221 5.260625 0.000000 10 H 3.620206 5.259567 6.485644 1.596379 0.000000 11 Al 3.042149 3.873271 5.259448 3.872346 5.258686 12 H 3.623533 5.260207 6.484852 5.258365 6.482825 11 12 11 Al 0.000000 12 H 1.596332 0.000000 Stoichiometry Al3H6P3 Framework group C1[X(Al3H6P3)] Deg. of freedom 30 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 15 0 0.790847 2.124970 -0.325924 2 1 0 1.205421 3.237379 0.474964 3 15 0 1.444936 -1.748100 -0.325148 4 1 0 2.200951 -2.661763 0.477835 5 15 0 -2.236096 -0.377422 -0.327102 6 1 0 -3.405929 -0.576175 0.474713 7 13 0 2.205417 0.371746 0.276826 8 1 0 3.692507 0.623859 0.799442 9 13 0 -0.780845 -2.094846 0.277970 10 1 0 -1.307046 -3.507489 0.803308 11 13 0 -1.424254 1.723672 0.278916 12 1 0 -2.385354 2.885028 0.804097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0125537 1.0122922 0.5258854 Standard basis: 3-21G (6D, 7F) There are 90 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 180 primitive gaussians, 90 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 577.1880099819 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=9433136. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1745.89131611 A.U. after 13 cycles Convg = 0.2952D-08 -V/T = 2.0041 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 90 NOA= 45 NOB= 45 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9188807. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.19D-15 2.56D-09 XBig12= 2.95D+02 7.52D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.19D-15 2.56D-09 XBig12= 1.79D+01 1.00D+00. 36 vectors produced by pass 2 Test12= 5.19D-15 2.56D-09 XBig12= 1.77D-01 9.76D-02. 36 vectors produced by pass 3 Test12= 5.19D-15 2.56D-09 XBig12= 4.25D-04 4.45D-03. 36 vectors produced by pass 4 Test12= 5.19D-15 2.56D-09 XBig12= 4.86D-07 1.62D-04. 17 vectors produced by pass 5 Test12= 5.19D-15 2.56D-09 XBig12= 2.97D-10 3.76D-06. 3 vectors produced by pass 6 Test12= 5.19D-15 2.56D-09 XBig12= 1.75D-13 8.01D-08. Inverted reduced A of dimension 200 with in-core refinement. Isotropic polarizability for W= 0.000000 158.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.51519 -76.51518 -76.51515 -55.67036 -55.67022 Alpha occ. eigenvalues -- -55.67017 -6.50050 -6.50048 -6.50047 -4.66405 Alpha occ. eigenvalues -- -4.66403 -4.66365 -4.66242 -4.66234 -4.66233 Alpha occ. eigenvalues -- -4.65897 -4.65891 -4.65890 -4.13793 -4.13782 Alpha occ. eigenvalues -- -4.13778 -2.68799 -2.68796 -2.68788 -2.68609 Alpha occ. eigenvalues -- -2.68605 -2.68577 -2.68466 -2.68412 -2.68408 Alpha occ. eigenvalues -- -0.64152 -0.62315 -0.62313 -0.42514 -0.42511 Alpha occ. eigenvalues -- -0.42305 -0.36619 -0.35965 -0.35962 -0.30214 Alpha occ. eigenvalues -- -0.29707 -0.29702 -0.27416 -0.23853 -0.23850 Alpha virt. eigenvalues -- -0.06455 -0.06447 -0.05477 -0.02661 -0.01082 Alpha virt. eigenvalues -- -0.01080 0.00418 0.04053 0.04057 0.07200 Alpha virt. eigenvalues -- 0.07204 0.07458 0.11575 0.11580 0.12432 Alpha virt. eigenvalues -- 0.18675 0.18975 0.18980 0.21909 0.22255 Alpha virt. eigenvalues -- 0.23416 0.23421 0.26664 0.26681 0.28150 Alpha virt. eigenvalues -- 0.29637 0.29647 0.43429 0.48170 0.48175 Alpha virt. eigenvalues -- 0.52708 0.55980 0.55996 0.59424 0.59429 Alpha virt. eigenvalues -- 0.60270 0.65983 0.67397 0.67411 0.97071 Alpha virt. eigenvalues -- 1.01052 1.01054 1.13589 1.16538 1.16547 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -76.51519 -76.51518 -76.51515 -55.67036 -55.67022 1 1 P 1S 0.91461 0.13152 0.34653 0.00001 0.00000 2 2S 0.04564 0.00656 0.01727 -0.00020 -0.00001 3 2PX -0.00002 0.00001 0.00000 0.00004 -0.00015 4 2PY -0.00005 -0.00001 0.00000 0.00008 0.00006 5 2PZ 0.00012 0.00002 0.00004 -0.00001 0.00000 6 3S -0.01632 -0.00236 -0.00627 -0.00163 -0.00007 7 3PX 0.00015 -0.00007 0.00005 -0.00011 0.00044 8 3PY 0.00037 0.00008 0.00009 -0.00017 -0.00017 9 3PZ -0.00036 -0.00004 -0.00008 -0.00008 -0.00001 10 4S 0.01224 0.00183 0.00515 0.00402 0.00020 11 4PX -0.00034 -0.00012 -0.00021 -0.00029 0.00101 12 4PY -0.00092 -0.00014 -0.00059 -0.00054 -0.00041 13 4PZ 0.00126 0.00016 0.00035 0.00131 0.00006 14 2 H 1S 0.00062 0.00010 0.00033 0.00013 0.00000 15 2S -0.00132 -0.00023 -0.00076 -0.00144 -0.00005 16 3 P 1S -0.19332 -0.61795 0.74475 0.00000 0.00000 17 2S -0.00965 -0.03084 0.03715 -0.00017 -0.00012 18 2PX 0.00000 0.00003 -0.00002 0.00003 -0.00002 19 2PY -0.00002 -0.00003 0.00002 -0.00007 -0.00008 20 2PZ -0.00003 -0.00008 0.00009 -0.00001 -0.00002 21 3S 0.00342 0.01099 -0.01337 -0.00135 -0.00091 22 3PX 0.00000 -0.00022 0.00017 -0.00007 0.00010 23 3PY 0.00013 0.00020 -0.00022 0.00016 0.00020 24 3PZ 0.00009 0.00026 -0.00024 -0.00008 0.00000 25 4S -0.00242 -0.00808 0.01042 0.00343 0.00199 26 4PX 0.00012 0.00034 -0.00066 -0.00025 0.00020 27 4PY -0.00006 -0.00046 0.00079 0.00049 0.00049 28 4PZ -0.00031 -0.00090 0.00091 0.00111 0.00068 29 4 H 1S -0.00010 -0.00038 0.00059 0.00010 0.00008 30 2S 0.00019 0.00080 -0.00131 -0.00117 -0.00088 31 5 P 1S -0.31624 0.75811 0.54694 0.00000 0.00000 32 2S -0.01579 0.03783 0.02728 -0.00018 0.00007 33 2PX -0.00002 0.00004 0.00001 -0.00007 0.00001 34 2PY -0.00002 0.00000 0.00001 -0.00004 0.00010 35 2PZ -0.00005 0.00010 0.00006 -0.00001 0.00001 36 3S 0.00561 -0.01352 -0.00984 -0.00147 0.00056 37 3PX 0.00014 -0.00033 -0.00018 0.00016 -0.00001 38 3PY 0.00010 -0.00001 -0.00006 0.00012 -0.00028 39 3PZ 0.00014 -0.00030 -0.00016 -0.00008 -0.00001 40 4S -0.00405 0.01012 0.00780 0.00368 -0.00114 41 4PX -0.00025 0.00079 0.00082 0.00053 -0.00002 42 4PY 0.00001 0.00016 0.00012 0.00030 -0.00063 43 4PZ -0.00048 0.00105 0.00063 0.00120 -0.00040 44 6 H 1S -0.00018 0.00051 0.00046 0.00011 -0.00005 45 2S 0.00036 -0.00109 -0.00104 -0.00128 0.00057 46 7 Al 1S 0.00000 0.00000 0.00000 0.57605 0.71286 47 2S -0.00001 -0.00001 -0.00004 0.02619 0.03233 48 2PX 0.00003 0.00000 0.00004 -0.00011 -0.00002 49 2PY -0.00008 -0.00006 0.00004 -0.00001 -0.00003 50 2PZ 0.00003 -0.00002 0.00004 -0.00001 -0.00002 51 3S 0.00012 -0.00023 -0.00009 -0.00727 -0.00874 52 3PX 0.00016 -0.00006 0.00015 0.00075 0.00014 53 3PY -0.00022 -0.00018 0.00011 0.00006 0.00024 54 3PZ -0.00002 0.00000 -0.00006 0.00008 0.00010 55 4S -0.00189 0.00156 -0.00232 0.00101 0.00233 56 4PX 0.00107 -0.00066 0.00080 0.00031 -0.00048 57 4PY -0.00113 -0.00100 0.00061 0.00006 -0.00010 58 4PZ 0.00038 -0.00021 0.00066 0.00005 0.00004 59 8 H 1S 0.00004 -0.00004 0.00005 0.00047 0.00055 60 2S -0.00007 0.00011 0.00000 0.00015 0.00060 61 9 Al 1S 0.00000 0.00000 0.00001 0.42062 0.11989 62 2S -0.00001 -0.00001 -0.00004 0.01914 0.00544 63 2PX -0.00001 0.00010 -0.00003 0.00003 0.00005 64 2PY 0.00001 -0.00004 -0.00004 0.00010 -0.00001 65 2PZ -0.00002 0.00001 0.00005 0.00000 0.00000 66 3S -0.00028 -0.00003 -0.00003 -0.00537 -0.00149 67 3PX 0.00001 0.00028 -0.00011 -0.00022 -0.00038 68 3PY 0.00010 -0.00013 -0.00018 -0.00069 0.00005 69 3PZ 0.00000 -0.00001 -0.00006 0.00006 0.00002 70 4S 0.00170 -0.00027 -0.00291 0.00049 0.00032 71 4PX 0.00018 0.00147 -0.00063 -0.00016 0.00004 72 4PY 0.00089 -0.00064 -0.00102 -0.00041 0.00001 73 4PZ -0.00021 0.00009 0.00076 0.00004 0.00001 74 10 H 1S -0.00004 0.00001 0.00006 0.00036 0.00010 75 2S 0.00013 0.00001 -0.00003 0.00001 0.00007 76 11 Al 1S 0.00000 0.00001 0.00000 0.68410 -0.67398 77 2S -0.00001 0.00000 -0.00004 0.03109 -0.03055 78 2PX -0.00008 0.00002 -0.00001 0.00008 0.00001 79 2PY -0.00005 0.00005 0.00004 -0.00008 0.00002 80 2PZ 0.00002 0.00003 0.00004 -0.00001 0.00002 81 3S 0.00009 0.00022 -0.00016 -0.00860 0.00822 82 3PX -0.00027 0.00001 -0.00005 -0.00052 -0.00009 83 3PY -0.00010 0.00021 0.00013 0.00056 -0.00014 84 3PZ -0.00002 -0.00002 -0.00006 0.00010 -0.00010 85 4S -0.00154 -0.00245 -0.00174 0.00139 -0.00238 86 4PX -0.00155 -0.00018 -0.00021 -0.00014 -0.00038 87 4PY -0.00038 0.00136 0.00061 0.00018 0.00048 88 4PZ 0.00032 0.00045 0.00057 0.00006 -0.00004 89 12 H 1S 0.00003 0.00005 0.00004 0.00056 -0.00051 90 2S -0.00005 -0.00011 0.00003 0.00024 -0.00064 6 7 8 9 10 O O O O O Eigenvalues -- -55.67017 -6.50050 -6.50048 -6.50047 -4.66405 1 1 P 1S 0.00000 -0.28892 -0.02033 -0.05420 0.00089 2 2S 0.00008 0.97239 0.06845 0.18256 -0.00317 3 2PX 0.00000 0.00036 -0.00005 0.00008 0.27041 4 2PY -0.00003 0.00095 0.00009 0.00017 0.72458 5 2PZ 0.00002 0.00977 0.00070 0.00190 0.23309 6 3S 0.00059 0.15758 0.01132 0.03065 -0.00247 7 3PX -0.00002 -0.00119 0.00053 -0.00044 0.02890 8 3PY 0.00007 -0.00313 -0.00050 -0.00075 0.07748 9 3PZ -0.00002 0.00506 0.00023 0.00035 0.02495 10 4S -0.00116 -0.11096 -0.00872 -0.02507 -0.00059 11 4PX -0.00006 0.00309 0.00094 0.00187 -0.01430 12 4PY 0.00015 0.00831 0.00122 0.00530 -0.03919 13 4PZ -0.00041 -0.01377 -0.00058 -0.00080 -0.01382 14 2 H 1S -0.00005 -0.00382 -0.00040 -0.00132 -0.00611 15 2S 0.00061 0.01400 0.00117 0.00347 0.01529 16 3 P 1S 0.00000 0.03444 0.16139 -0.24412 -0.00037 17 2S -0.00008 -0.11584 -0.54311 0.82169 0.00131 18 2PX 0.00013 -0.00003 -0.00039 0.00053 -0.20633 19 2PY 0.00007 0.00013 0.00040 -0.00065 0.24877 20 2PZ -0.00001 -0.00113 -0.00542 0.00830 -0.09767 21 3S -0.00060 -0.01818 -0.08745 0.13387 0.00096 22 3PX -0.00037 -0.00026 0.00140 -0.00177 -0.02230 23 3PY 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0.00000 0.00000 87 4PY 0.00000 0.00000 0.00000 -0.00533 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00472 89 12 H 1S 0.00000 -0.00040 -0.00027 -0.00040 -0.00008 90 2S 0.00028 -0.01146 -0.00237 -0.00347 -0.00081 81 82 83 84 85 81 3S 0.36667 82 3PX 0.00000 0.19262 83 3PY 0.00000 0.00000 0.19581 84 3PZ 0.00000 0.00000 0.00000 0.08770 85 4S 0.13256 0.00000 0.00000 0.00000 0.12699 86 4PX 0.00000 0.01888 0.00000 0.00000 0.00000 87 4PY 0.00000 0.00000 0.02697 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.01856 0.00000 89 12 H 1S 0.02041 0.01795 0.02621 0.00546 0.01857 90 2S 0.06540 0.04188 0.06116 0.01310 0.06535 86 87 88 89 90 86 4PX 0.02694 87 4PY 0.00000 0.03266 88 4PZ 0.00000 0.00000 0.02578 89 12 H 1S 0.00557 0.00814 0.00128 0.16068 90 2S 0.01630 0.02382 0.00362 0.14798 0.33193 Gross orbital populations: 1 1 1 P 1S 1.99844 2 2S 1.96707 3 2PX 1.95097 4 2PY 1.95030 5 2PZ 1.95359 6 3S 0.80042 7 3PX 0.66410 8 3PY 0.62678 9 3PZ 0.66534 10 4S 1.10142 11 4PX 0.61579 12 4PY 0.44910 13 4PZ 0.85667 14 2 H 1S 0.42970 15 2S 0.54729 16 3 P 1S 1.99844 17 2S 1.96707 18 2PX 1.95072 19 2PY 1.95056 20 2PZ 1.95358 21 3S 0.80042 22 3PX 0.65005 23 3PY 0.64079 24 3PZ 0.66531 25 4S 1.10152 26 4PX 0.55345 27 4PY 0.51187 28 4PZ 0.85618 29 4 H 1S 0.42966 30 2S 0.54738 31 5 P 1S 1.99844 32 2S 1.96708 33 2PX 1.95022 34 2PY 1.95106 35 2PZ 1.95358 36 3S 0.80047 37 3PX 0.62208 38 3PY 0.66863 39 3PZ 0.66522 40 4S 1.10175 41 4PX 0.42816 42 4PY 0.63673 43 4PZ 0.85624 44 6 H 1S 0.42970 45 2S 0.54737 46 7 Al 1S 1.99876 47 2S 1.97904 48 2PX 1.95614 49 2PY 1.95339 50 2PZ 1.95037 51 3S 0.74359 52 3PX 0.50179 53 3PY 0.45607 54 3PZ 0.22991 55 4S 0.26746 56 4PX 0.13931 57 4PY -0.00944 58 4PZ 0.11823 59 8 H 1S 0.40894 60 2S 0.72935 61 9 Al 1S 1.99876 62 2S 1.97904 63 2PX 1.95366 64 2PY 1.95586 65 2PZ 1.95038 66 3S 0.74358 67 3PX 0.46055 68 3PY 0.49703 69 3PZ 0.23032 70 4S 0.26757 71 4PX 0.00544 72 4PY 0.12451 73 4PZ 0.11819 74 10 H 1S 0.40893 75 2S 0.72938 76 11 Al 1S 1.99876 77 2S 1.97904 78 2PX 1.95449 79 2PY 1.95503 80 2PZ 1.95038 81 3S 0.74356 82 3PX 0.47434 83 3PY 0.48294 84 3PZ 0.23034 85 4S 0.26773 86 4PX 0.05014 87 4PY 0.07997 88 4PZ 0.11814 89 12 H 1S 0.40893 90 2S 0.72938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 14.864183 0.272294 -0.033276 0.000303 -0.033287 0.000302 2 H 0.272294 0.719686 0.000302 0.000000 0.000303 0.000000 3 P -0.033276 0.000302 14.864125 0.272251 -0.033276 0.000303 4 H 0.000303 0.000000 0.272251 0.719764 0.000302 0.000000 5 P -0.033287 0.000303 -0.033276 0.000302 14.864022 0.272156 6 H 0.000302 0.000000 0.000303 0.000000 0.272156 0.719898 7 Al 0.279904 -0.007589 0.280149 -0.007627 -0.005074 0.000138 8 H -0.012737 -0.000254 -0.012712 -0.000254 0.000000 0.000000 9 Al -0.005084 0.000138 0.279902 -0.007585 0.280082 -0.007630 10 H 0.000000 0.000000 -0.012723 -0.000253 -0.012739 -0.000256 11 Al 0.280099 -0.007631 -0.005079 0.000138 0.279882 -0.007583 12 H -0.012716 -0.000254 0.000000 0.000000 -0.012716 -0.000253 7 8 9 10 11 12 1 P 0.279904 -0.012737 -0.005084 0.000000 0.280099 -0.012716 2 H -0.007589 -0.000254 0.000138 0.000000 -0.007631 -0.000254 3 P 0.280149 -0.012712 0.279902 -0.012723 -0.005079 0.000000 4 H -0.007627 -0.000254 -0.007585 -0.000253 0.000138 0.000000 5 P -0.005074 0.000000 0.280082 -0.012739 0.279882 -0.012716 6 H 0.000138 0.000000 -0.007630 -0.000256 -0.007583 -0.000253 7 Al 11.381504 0.375265 -0.006308 0.000231 -0.006199 0.000230 8 H 0.375265 0.788525 0.000231 0.000000 0.000230 0.000000 9 Al -0.006308 0.000231 11.381886 0.375257 -0.006232 0.000231 10 H 0.000231 0.000000 0.375257 0.788555 0.000231 0.000000 11 Al -0.006199 0.000230 -0.006232 0.000231 11.381787 0.375223 12 H 0.000230 0.000000 0.000231 0.000000 0.375223 0.788562 Mulliken atomic charges: 1 1 P -0.599986 2 H 0.023004 3 P -0.599967 4 H 0.022961 5 P -0.599655 6 H 0.022926 7 Al 0.715376 8 H -0.138293 9 Al 0.715112 10 H -0.138304 11 Al 0.715133 12 H -0.138307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.576981 3 P -0.577006 5 P -0.576729 7 Al 0.577082 9 Al 0.576808 11 Al 0.576826 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 P -0.561931 2 H -0.066105 3 P -0.561631 4 H -0.066050 5 P -0.561050 6 H -0.066130 7 Al 0.963444 8 H -0.335601 9 Al 0.963076 10 H -0.335620 11 Al 0.963197 12 H -0.335598 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 P -0.628036 2 H 0.000000 3 P -0.627681 4 H 0.000000 5 P -0.627181 6 H 0.000000 7 Al 0.627843 8 H 0.000000 9 Al 0.627456 10 H 0.000000 11 Al 0.627600 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2031.3205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0025 Y= 0.0037 Z= 3.1025 Tot= 3.1025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5482 YY= -87.5477 ZZ= -85.1125 XY= 0.0044 XZ= 0.0016 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8121 YY= -0.8115 ZZ= 1.6236 XY= 0.0044 XZ= 0.0016 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7193 YYY= 3.2042 ZZZ= 7.8100 XYY= 5.7127 XXY= -3.1470 XXZ= 2.2931 XZZ= 0.0373 YZZ= -0.0016 YYZ= 2.2630 XYZ= -0.0153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1619.7227 YYYY= -1619.0616 ZZZZ= -204.5674 XXXY= -0.0186 XXXZ= -38.9139 YYYX= 0.0289 YYYZ= 21.3866 ZZZX= -0.0012 ZZZY= 0.0118 XXYY= -539.8002 XXZZ= -306.4135 YYZZ= -306.4138 XXYZ= -21.4332 YYXZ= 39.0942 ZZXY= 0.0115 N-N= 5.771880099819D+02 E-N=-5.310670396089D+03 KE= 1.738804702540D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -76.515194 105.370528 2 O -76.515178 105.370507 3 O -76.515151 105.371174 4 O -55.670362 78.624996 5 O -55.670224 78.628667 6 O -55.670174 78.628594 7 O -6.500501 16.086770 8 O -6.500478 16.086579 9 O -6.500467 16.087773 10 O -4.664048 14.462405 11 O -4.664028 14.462420 12 O -4.663650 14.478051 13 O -4.662418 14.460464 14 O -4.662343 14.463432 15 O -4.662327 14.463531 16 O -4.658972 14.490156 17 O -4.658915 14.492662 18 O -4.658899 14.492729 19 O -4.137926 11.003153 20 O -4.137820 11.012909 21 O -4.137776 11.012641 22 O -2.687993 9.678873 23 O -2.687961 9.679222 24 O -2.687882 9.681496 25 O -2.686089 9.640391 26 O -2.686052 9.640424 27 O -2.685769 9.653794 28 O -2.684664 9.638387 29 O -2.684118 9.661700 30 O -2.684077 9.661631 31 O -0.641520 1.600212 32 O -0.623152 1.694816 33 O -0.623126 1.694784 34 O -0.425144 1.105686 35 O -0.425109 1.105729 36 O -0.423048 1.093478 37 O -0.366186 0.880419 38 O -0.359650 1.197079 39 O -0.359623 1.197079 40 O -0.302139 1.403421 41 O -0.297068 1.156236 42 O -0.297025 1.156122 43 O -0.274163 1.082471 44 O -0.238533 1.274375 45 O -0.238495 1.274386 46 V -0.064545 0.871154 47 V -0.064468 0.871414 48 V -0.054772 0.982946 49 V -0.026611 1.392309 50 V -0.010824 1.152589 51 V -0.010804 1.152509 52 V 0.004181 0.847879 53 V 0.040532 1.127115 54 V 0.040573 1.127085 55 V 0.072004 1.181062 56 V 0.072039 1.181086 57 V 0.074576 0.657444 58 V 0.115747 0.604951 59 V 0.115799 0.604825 60 V 0.124324 0.727418 61 V 0.186750 1.171180 62 V 0.189745 1.481868 63 V 0.189804 1.482272 64 V 0.219089 1.458206 65 V 0.222546 1.666065 66 V 0.234160 1.327068 67 V 0.234211 1.327192 68 V 0.266643 1.699612 69 V 0.266814 1.700106 70 V 0.281500 1.943547 71 V 0.296375 1.240090 72 V 0.296466 1.240249 73 V 0.434294 2.458093 74 V 0.481703 2.674293 75 V 0.481747 2.674525 76 V 0.527079 2.631152 77 V 0.559796 2.401381 78 V 0.559959 2.401714 79 V 0.594238 2.815691 80 V 0.594288 2.815728 81 V 0.602697 2.980922 82 V 0.659827 2.213819 83 V 0.673972 2.498266 84 V 0.674112 2.498362 85 V 0.970713 2.403714 86 V 1.010517 2.457647 87 V 1.010540 2.457555 88 V 1.135891 2.345921 89 V 1.165380 2.346072 90 V 1.165475 2.346149 Total kinetic energy from orbitals= 1.738804702540D+03 Exact polarizability: 189.468 0.003 189.417 -0.008 -0.001 97.289 Approx polarizability: 302.081 0.019 301.983 0.001 0.006 161.839 ******************************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: ross_Al3P3H6_vib Storage needed: 24834 in NPA, 32827 in NBO ( 33553967 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.17070 2 P 1 S Cor( 2S) 1.99854 -6.64157 3 P 1 S Val( 3S) 1.59626 -0.60996 4 P 1 S Ryd( 4S) 0.00105 0.63397 5 P 1 px Cor( 2p) 1.99968 -4.65615 6 P 1 px Val( 3p) 1.44198 -0.22885 7 P 1 px Ryd( 4p) 0.00070 0.56592 8 P 1 py Cor( 2p) 1.99967 -4.65641 9 P 1 py Val( 3p) 1.22756 -0.18419 10 P 1 py Ryd( 4p) 0.00313 0.52743 11 P 1 pz Cor( 2p) 1.99982 -4.65371 12 P 1 pz Val( 3p) 1.53712 -0.19924 13 P 1 pz Ryd( 4p) 0.00194 0.50650 14 H 2 S Val( 1S) 0.92267 -0.14990 15 H 2 S Ryd( 2S) 0.00145 0.89018 16 P 3 S Cor( 1S) 2.00000 -76.17059 17 P 3 S Cor( 2S) 1.99854 -6.64163 18 P 3 S Val( 3S) 1.59636 -0.60996 19 P 3 S Ryd( 4S) 0.00105 0.63407 20 P 3 px Cor( 2p) 1.99968 -4.65622 21 P 3 px Val( 3p) 1.36159 -0.21204 22 P 3 px Ryd( 4p) 0.00161 0.55154 23 P 3 py Cor( 2p) 1.99968 -4.65628 24 P 3 py Val( 3p) 1.30830 -0.20100 25 P 3 py Ryd( 4p) 0.00222 0.54184 26 P 3 pz Cor( 2p) 1.99982 -4.65369 27 P 3 pz Val( 3p) 1.53664 -0.19912 28 P 3 pz Ryd( 4p) 0.00195 0.50655 29 H 4 S Val( 1S) 0.92271 -0.14993 30 H 4 S Ryd( 2S) 0.00145 0.89027 31 P 5 S Cor( 1S) 2.00000 -76.17067 32 P 5 S Cor( 2S) 1.99854 -6.64152 33 P 5 S Val( 3S) 1.59658 -0.61003 34 P 5 S Ryd( 4S) 0.00105 0.63406 35 P 5 px Cor( 2p) 1.99967 -4.65642 36 P 5 px Val( 3p) 1.20073 -0.17863 37 P 5 px Ryd( 4p) 0.00343 0.52250 38 P 5 py Cor( 2p) 1.99969 -4.65609 39 P 5 py Val( 3p) 1.46854 -0.23427 40 P 5 py Ryd( 4p) 0.00039 0.57069 41 P 5 pz Cor( 2p) 1.99982 -4.65370 42 P 5 pz Val( 3p) 1.53670 -0.19919 43 P 5 pz Ryd( 4p) 0.00195 0.50651 44 H 6 S Val( 1S) 0.92280 -0.14994 45 H 6 S Ryd( 2S) 0.00145 0.89031 46 Al 7 S Cor( 1S) 1.99999 -55.41939 47 Al 7 S Cor( 2S) 1.99888 -4.32795 48 Al 7 S Val( 3S) 0.86673 -0.20511 49 Al 7 S Ryd( 4S) 0.00087 0.22836 50 Al 7 px Cor( 2p) 1.99952 -2.68076 51 Al 7 px Val( 3p) 0.46270 0.02764 52 Al 7 px Ryd( 4p) 0.00217 0.22177 53 Al 7 py Cor( 2p) 1.99971 -2.68278 54 Al 7 py Val( 3p) 0.36035 -0.00609 55 Al 7 py Ryd( 4p) 0.00248 0.21644 56 Al 7 pz Cor( 2p) 1.99970 -2.68622 57 Al 7 pz Val( 3p) 0.26495 -0.05083 58 Al 7 pz Ryd( 4p) 0.00216 0.21145 59 H 8 S Val( 1S) 1.30773 -0.20025 60 H 8 S Ryd( 2S) 0.00045 1.08621 61 Al 9 S Cor( 1S) 1.99999 -55.41967 62 Al 9 S Cor( 2S) 1.99888 -4.32755 63 Al 9 S Val( 3S) 0.86676 -0.20510 64 Al 9 S Ryd( 4S) 0.00087 0.22849 65 Al 9 px Cor( 2p) 1.99969 -2.68253 66 Al 9 px Val( 3p) 0.37055 -0.00277 67 Al 9 px Ryd( 4p) 0.00244 0.21702 68 Al 9 py Cor( 2p) 1.99954 -2.68092 69 Al 9 py Val( 3p) 0.45239 0.02419 70 Al 9 py Ryd( 4p) 0.00221 0.22131 71 Al 9 pz Cor( 2p) 1.99970 -2.68616 72 Al 9 pz Val( 3p) 0.26520 -0.05067 73 Al 9 pz Ryd( 4p) 0.00216 0.21144 74 H 10 S Val( 1S) 1.30773 -0.20020 75 H 10 S Ryd( 2S) 0.00045 1.08624 76 Al 11 S Cor( 1S) 1.99999 -55.41964 77 Al 11 S Cor( 2S) 1.99888 -4.32776 78 Al 11 S Val( 3S) 0.86690 -0.20517 79 Al 11 S Ryd( 4S) 0.00087 0.22848 80 Al 11 px Cor( 2p) 1.99963 -2.68199 81 Al 11 px Val( 3p) 0.40127 0.00739 82 Al 11 px Ryd( 4p) 0.00236 0.21854 83 Al 11 py Cor( 2p) 1.99959 -2.68160 84 Al 11 py Val( 3p) 0.42148 0.01393 85 Al 11 py Ryd( 4p) 0.00229 0.21967 86 Al 11 pz Cor( 2p) 1.99970 -2.68623 87 Al 11 pz Val( 3p) 0.26522 -0.05068 88 Al 11 pz Ryd( 4p) 0.00216 0.21138 89 H 12 S Val( 1S) 1.30773 -0.20026 90 H 12 S Ryd( 2S) 0.00045 1.08623 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on P 3 1 low occupancy (<1.9990e) core orbital found on P 5 1 low occupancy (<1.9990e) core orbital found on Al 7 1 low occupancy (<1.9990e) core orbital found on Al 9 1 low occupancy (<1.9990e) core orbital found on Al 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.80744 9.99771 5.80291 0.00682 15.80744 H 2 0.07588 0.00000 0.92267 0.00145 0.92412 P 3 -0.80742 9.99771 5.80289 0.00682 15.80742 H 4 0.07584 0.00000 0.92271 0.00145 0.92416 P 5 -0.80710 9.99771 5.80256 0.00682 15.80710 H 6 0.07575 0.00000 0.92280 0.00145 0.92425 Al 7 1.03979 9.99781 1.95473 0.00767 11.96021 H 8 -0.30818 0.00000 1.30773 0.00045 1.30818 Al 9 1.03960 9.99781 1.95491 0.00768 11.96040 H 10 -0.30818 0.00000 1.30773 0.00045 1.30818 Al 11 1.03964 9.99781 1.95487 0.00768 11.96036 H 12 -0.30819 0.00000 1.30773 0.00045 1.30819 ======================================================================= * Total * 0.00000 59.98656 29.96424 0.04920 90.00000 Natural Population -------------------------------------------------------- Core 59.98656 ( 99.9776% of 60) Valence 29.96424 ( 99.8808% of 30) Natural Minimal Basis 89.95080 ( 99.9453% of 90) Natural Rydberg Basis 0.04920 ( 0.0547% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.60)3p( 4.21)4p( 0.01) H 2 1S( 0.92) P 3 [core]3S( 1.60)3p( 4.21)4p( 0.01) H 4 1S( 0.92) P 5 [core]3S( 1.60)3p( 4.21)4p( 0.01) H 6 1S( 0.92) Al 7 [core]3S( 0.87)3p( 1.09)4p( 0.01) H 8 1S( 1.31) Al 9 [core]3S( 0.87)3p( 1.09)4p( 0.01) H 10 1S( 1.31) Al 11 [core]3S( 0.87)3p( 1.09)4p( 0.01) H 12 1S( 1.31) 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 88.55848 1.44152 30 12 0 3 3 3 0.03 2(2) 1.90 88.55848 1.44152 30 12 0 3 3 3 0.03 3(1) 1.80 88.90232 1.09768 30 14 0 1 1 3 0.03 4(2) 1.80 88.90232 1.09768 30 14 0 1 1 3 0.03 5(1) 1.70 88.86363 1.13637 30 12 0 3 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on P 3 1 low occupancy (<1.9990e) core orbital found on P 5 1 low occupancy (<1.9990e) core orbital found on Al 7 1 low occupancy (<1.9990e) core orbital found on Al 9 1 low occupancy (<1.9990e) core orbital found on Al 11 -------------------------------------------------------- Core 59.98652 ( 99.978% of 60) Valence Lewis 28.87711 ( 96.257% of 30) ================== ============================ Total Lewis 88.86363 ( 98.737% of 90) ----------------------------------------------------- Valence non-Lewis 1.11621 ( 1.240% of 90) Rydberg non-Lewis 0.02016 ( 0.022% of 90) ================== ============================ Total non-Lewis 1.13637 ( 1.263% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98471) BD ( 1) P 1 - H 2 ( 53.74%) 0.7331* P 1 s( 15.86%)p 5.31( 84.14%) 0.0000 -0.0007 0.3975 0.0234 -0.0001 0.2706 0.0183 -0.0002 0.7257 0.0490 -0.0001 0.4884 0.0185 ( 46.26%) 0.6802* H 2 s(100.00%) 1.0000 0.0018 2. (1.94053) BD ( 1) P 1 -Al 7 ( 75.20%) 0.8672* P 1 s( 16.50%)p 5.06( 83.50%) 0.0000 -0.0004 0.4062 -0.0079 -0.0001 0.5085 -0.0020 0.0001 -0.6617 0.0038 0.0002 0.3717 -0.0196 ( 24.80%) 0.4980*Al 7 s( 31.51%)p 2.17( 68.49%) 0.0000 0.0002 0.5614 0.0013 -0.0001 -0.5339 0.0173 0.0005 0.6263 0.0354 0.0000 -0.0749 -0.0208 3. (1.94066) BD ( 1) P 1 -Al 11 ( 75.18%) 0.8671* P 1 s( 16.52%)p 5.05( 83.48%) 0.0000 0.0004 -0.4064 0.0079 -0.0001 0.8168 -0.0039 0.0000 0.1683 -0.0016 -0.0002 -0.3726 0.0197 ( 24.82%) 0.4982*Al 11 s( 31.55%)p 2.17( 68.45%) 0.0000 -0.0002 -0.5617 -0.0015 -0.0004 -0.8132 -0.0102 -0.0003 -0.1247 -0.0381 0.0000 0.0752 0.0208 4. (1.98469) BD ( 1) P 3 - H 4 ( 53.73%) 0.7330* P 3 s( 15.85%)p 5.31( 84.15%) 0.0000 -0.0007 0.3974 0.0234 -0.0001 0.4931 0.0333 0.0002 -0.5962 -0.0403 -0.0001 0.4897 0.0185 ( 46.27%) 0.6802* H 4 s(100.00%) 1.0000 0.0018 5. (1.94068) BD ( 1) P 3 -Al 7 ( 75.18%) 0.8671* P 3 s( 16.52%)p 5.05( 83.48%) 0.0000 -0.0004 0.4064 -0.0079 0.0000 0.2628 -0.0006 -0.0001 0.7922 -0.0042 0.0002 0.3710 -0.0197 ( 24.82%) 0.4982*Al 7 s( 31.55%)p 2.17( 68.45%) 0.0000 0.0002 0.5617 0.0014 0.0001 -0.2986 0.0279 -0.0005 -0.7667 -0.0279 0.0000 -0.0746 -0.0207 6. (1.94060) BD ( 1) P 3 -Al 9 ( 75.19%) 0.8671* P 3 s( 16.51%)p 5.06( 83.49%) 0.0000 0.0004 -0.4063 0.0079 -0.0001 0.8273 -0.0043 0.0000 0.1087 0.0002 -0.0002 -0.3718 0.0197 ( 24.81%) 0.4981*Al 9 s( 31.52%)p 2.17( 68.48%) 0.0000 -0.0002 -0.5614 -0.0013 -0.0005 -0.8094 -0.0220 0.0002 -0.1488 0.0327 0.0000 0.0749 0.0207 7. (1.98469) BD ( 1) P 5 - H 6 ( 53.73%) 0.7330* P 5 s( 15.84%)p 5.31( 84.16%) 0.0000 0.0007 -0.3973 -0.0235 -0.0002 0.7634 0.0515 0.0000 0.1293 0.0087 0.0001 -0.4889 -0.0185 ( 46.27%) 0.6802* H 6 s(100.00%) -1.0000 -0.0018 8. (1.94066) BD ( 1) P 5 -Al 9 ( 75.17%) 0.8670* P 5 s( 16.51%)p 5.06( 83.49%) 0.0000 0.0004 -0.4062 0.0079 0.0000 -0.5546 0.0033 -0.0001 0.6235 -0.0026 -0.0002 -0.3717 0.0197 ( 24.83%) 0.4983*Al 9 s( 31.55%)p 2.17( 68.45%) 0.0000 -0.0002 -0.5617 -0.0014 0.0005 0.5146 0.0381 -0.0002 -0.6418 0.0103 0.0000 0.0761 0.0208 9. (1.94040) BD ( 1) P 5 -Al 11 ( 75.18%) 0.8671* P 5 s( 16.46%)p 5.08( 83.54%) 0.0000 -0.0004 0.4056 -0.0079 0.0000 0.3188 -0.0023 -0.0001 0.7709 -0.0036 0.0002 0.3729 -0.0197 ( 24.82%) 0.4982*Al 11 s( 31.51%)p 2.17( 68.49%) 0.0000 0.0002 0.5613 0.0012 -0.0004 -0.2757 -0.0393 -0.0003 -0.7753 -0.0026 0.0000 -0.0757 -0.0208 10. (1.96178) BD ( 1)Al 7 - H 8 ( 33.83%) 0.5816*Al 7 s( 36.32%)p 1.75( 63.68%) 0.0000 -0.0004 0.6027 -0.0024 0.0001 0.7475 0.0189 0.0000 0.1264 0.0032 0.0001 0.2478 0.0172 ( 66.17%) 0.8134* H 8 s(100.00%) 1.0000 -0.0013 11. (1.96177) BD ( 1)Al 9 - H 10 ( 33.83%) 0.5817*Al 9 s( 36.31%)p 1.75( 63.69%) 0.0000 -0.0004 0.6026 -0.0024 0.0000 -0.2645 -0.0067 -0.0001 -0.7101 -0.0179 0.0001 0.2491 0.0172 ( 66.17%) 0.8134* H 10 s(100.00%) 1.0000 -0.0013 12. (1.96175) BD ( 1)Al 11 - H 12 ( 33.83%) 0.5816*Al 11 s( 36.32%)p 1.75( 63.68%) 0.0000 -0.0004 0.6027 -0.0023 -0.0001 -0.4829 -0.0123 0.0001 0.5838 0.0148 0.0001 0.2491 0.0173 ( 66.17%) 0.8134* H 12 s(100.00%) 1.0000 -0.0013 13. (2.00000) CR ( 1) P 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 0.0001 0.0000 14. (1.99853) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0013 0.0000 15. (1.99968) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 16. (1.99967) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 17. (1.99982) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0004 0.0000 18. (2.00000) CR ( 1) P 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 19. (1.99853) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0013 0.0000 20. (1.99968) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 21. (1.99968) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 22. (1.99982) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 1.0000 -0.0004 0.0000 23. (2.00000) CR ( 1) P 5 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 0.0001 0.0000 24. (1.99853) CR ( 2) P 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 25. (1.99967) CR ( 3) P 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 26. (1.99969) CR ( 4) P 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 27. (1.99982) CR ( 5) P 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 28. (1.99999) CR ( 1)Al 7 s(100.00%) 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 29. (1.99888) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 30. (1.99952) CR ( 3)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 31. (1.99971) CR ( 4)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 32. (1.99971) CR ( 5)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 33. (1.99999) CR ( 1)Al 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 34. (1.99888) CR ( 2)Al 9 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0001 0.0000 35. (1.99969) CR ( 3)Al 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0006 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 36. (1.99954) CR ( 4)Al 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 37. (1.99971) CR ( 5)Al 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 38. (1.99999) CR ( 1)Al 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 39. (1.99888) CR ( 2)Al 11 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 40. (1.99963) CR ( 3)Al 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 41. (1.99960) CR ( 4)Al 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 42. (1.99971) CR ( 5)Al 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 43. (1.79790) LP ( 1) P 1 s( 51.12%)p 0.96( 48.88%) 0.0000 0.0010 0.7149 0.0000 0.0001 0.0244 0.0014 0.0004 0.0666 0.0038 -0.0004 -0.6954 0.0160 44. (1.79805) LP ( 1) P 3 s( 51.11%)p 0.96( 48.89%) 0.0000 0.0010 0.7149 0.0000 0.0003 0.0456 0.0026 -0.0003 -0.0559 -0.0031 -0.0004 -0.6953 0.0160 45. (1.79824) LP ( 1) P 5 s( 51.19%)p 0.95( 48.81%) 0.0000 0.0010 0.7155 0.0000 -0.0004 -0.0701 -0.0040 -0.0001 -0.0110 -0.0007 -0.0004 -0.6948 0.0160 46. (0.24590) LP*( 1)Al 7 s( 0.59%)p99.99( 99.41%) 0.0000 0.0000 0.0701 0.0309 0.0000 0.2542 -0.0438 0.0000 0.0428 -0.0073 0.0000 -0.9600 0.0644 47. (0.24591) LP*( 1)Al 9 s( 0.59%)p99.99( 99.41%) 0.0000 0.0000 0.0701 0.0309 0.0000 -0.0897 0.0153 0.0000 -0.2434 0.0417 0.0000 -0.9595 0.0643 48. (0.24592) LP*( 1)Al 11 s( 0.59%)p99.99( 99.41%) 0.0000 0.0000 0.0702 0.0309 0.0000 -0.1650 0.0284 0.0000 0.2002 -0.0342 0.0000 -0.9595 0.0643 49. (0.00053) RY*( 1) P 1 s( 22.46%)p 3.45( 77.54%) 0.0000 0.0000 0.0217 0.4735 0.0000 0.0088 -0.3063 0.0000 0.0236 -0.8178 0.0000 0.0172 -0.1088 50. (0.00027) RY*( 2) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0013 0.0000 -0.0042 -0.9362 0.0000 0.0015 0.3514 0.0000 -0.0001 0.0001 51. (0.00026) RY*( 3) P 1 s( 68.53%)p 0.46( 31.47%) 0.0000 0.0000 -0.0142 0.8277 0.0000 -0.0105 0.1705 0.0000 -0.0282 0.4513 0.0000 -0.0214 -0.2839 52. (0.00007) RY*( 4) P 1 s( 9.01%)p10.09( 90.99%) 53. (0.00145) RY*( 1) H 2 s(100.00%) -0.0018 1.0000 54. (0.00053) RY*( 1) P 3 s( 22.37%)p 3.47( 77.63%) 0.0000 0.0000 0.0217 0.4724 0.0000 0.0160 -0.5568 0.0000 -0.0194 0.6736 0.0000 0.0173 -0.1080 55. (0.00026) RY*( 2) P 3 s( 55.52%)p 0.80( 44.48%) 0.0000 0.0000 -0.0127 0.7450 0.0000 -0.0157 0.6134 0.0000 0.0220 -0.0542 0.0000 -0.0192 -0.2539 56. (0.00027) RY*( 3) P 3 s( 13.19%)p 6.58( 86.81%) 0.0000 0.0000 -0.0062 0.3631 0.0000 -0.0115 -0.5584 0.0000 0.0076 -0.7353 0.0000 -0.0094 -0.1242 57. (0.00007) RY*( 4) P 3 s( 8.93%)p10.20( 91.07%) 58. (0.00145) RY*( 1) H 4 s(100.00%) -0.0018 1.0000 59. (0.00053) RY*( 1) P 5 s( 22.29%)p 3.49( 77.71%) 0.0000 0.0000 0.0217 0.4716 0.0000 -0.0249 0.8619 0.0000 -0.0041 0.1462 0.0000 0.0173 -0.1093 60. (0.00027) RY*( 2) P 5 s( 0.06%)p99.99( 99.94%) 0.0000 0.0000 -0.0004 0.0248 0.0000 0.0002 -0.1814 0.0000 0.0046 0.9830 0.0000 -0.0007 -0.0091 61. (0.00026) RY*( 3) P 5 s( 68.65%)p 0.46( 31.35%) 0.0000 0.0000 -0.0142 0.8284 0.0000 0.0296 -0.4689 0.0000 0.0049 -0.1101 0.0000 -0.0214 -0.2832 62. (0.00007) RY*( 4) P 5 s( 9.00%)p10.11( 91.00%) 63. (0.00145) RY*( 1) H 6 s(100.00%) -0.0018 1.0000 64. (0.00188) RY*( 1)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0074 -0.1657 0.0000 -0.0448 0.9851 0.0000 0.0001 0.0011 65. (0.00090) RY*( 2)Al 7 s( 51.48%)p 0.94( 48.52%) 0.0000 0.0000 0.0091 0.7175 0.0000 -0.0377 -0.1401 0.0000 -0.0062 -0.0246 0.0000 0.0655 0.6776 66. (0.00065) RY*( 3)Al 7 s( 9.91%)p 9.09( 90.09%) 0.0000 0.0000 0.0226 0.3140 0.0000 0.0089 -0.7937 0.0000 0.0015 -0.1331 0.0000 0.0176 -0.5029 67. (0.00026) RY*( 4)Al 7 s( 38.64%)p 1.59( 61.36%) 0.0000 0.0000 -0.0256 0.6211 0.0000 0.0311 0.5653 0.0000 0.0052 0.0954 0.0000 -0.0356 -0.5316 68. (0.00046) RY*( 1) H 8 s(100.00%) 0.0013 1.0000 69. (0.00189) RY*( 1)Al 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0425 -0.9354 0.0000 -0.0159 0.3506 0.0000 0.0002 -0.0024 70. (0.00090) RY*( 2)Al 9 s( 51.04%)p 0.96( 48.96%) 0.0000 0.0000 0.0090 0.7144 0.0000 0.0134 0.0472 0.0000 0.0360 0.1302 0.0000 0.0653 0.6817 71. (0.00065) RY*( 3)Al 9 s( 10.23%)p 8.77( 89.77%) 0.0000 0.0000 0.0226 0.3191 0.0000 -0.0031 0.2837 0.0000 -0.0082 0.7533 0.0000 0.0180 -0.4994 72. (0.00026) RY*( 4)Al 9 s( 38.76%)p 1.58( 61.24%) 0.0000 0.0000 -0.0256 0.6220 0.0000 -0.0110 -0.2001 0.0000 -0.0296 -0.5380 0.0000 -0.0354 -0.5297 73. (0.00045) RY*( 1) H 10 s(100.00%) 0.0013 1.0000 74. (0.00188) RY*( 1)Al 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0011 0.0000 -0.0350 0.7707 0.0000 -0.0288 0.6356 0.0000 0.0002 -0.0007 75. (0.00090) RY*( 2)Al 11 s( 50.76%)p 0.97( 49.24%) 0.0000 0.0000 0.0089 0.7124 0.0000 0.0245 0.0854 0.0000 -0.0298 -0.1040 0.0000 0.0653 0.6845 76. (0.00065) RY*( 3)Al 11 s( 10.49%)p 8.53( 89.51%) 0.0000 0.0000 0.0227 0.3231 0.0000 -0.0056 0.5118 0.0000 0.0066 -0.6217 0.0000 0.0185 -0.4962 77. (0.00026) RY*( 4)Al 11 s( 38.78%)p 1.58( 61.22%) 0.0000 0.0000 -0.0256 0.6222 0.0000 -0.0201 -0.3663 0.0000 0.0242 0.4425 0.0000 -0.0354 -0.5291 78. (0.00045) RY*( 1) H 12 s(100.00%) 0.0013 1.0000 79. (0.00831) BD*( 1) P 1 - H 2 ( 46.26%) 0.6802* P 1 s( 15.86%)p 5.31( 84.14%) 0.0000 0.0007 -0.3975 -0.0234 0.0001 -0.2706 -0.0183 0.0002 -0.7257 -0.0490 0.0001 -0.4884 -0.0185 ( 53.74%) -0.7331* H 2 s(100.00%) -1.0000 -0.0018 80. (0.04473) BD*( 1) P 1 -Al 7 ( 24.80%) 0.4980* P 1 s( 16.50%)p 5.06( 83.50%) 0.0000 0.0004 -0.4062 0.0079 0.0001 -0.5085 0.0020 -0.0001 0.6617 -0.0038 -0.0002 -0.3717 0.0196 ( 75.20%) -0.8672*Al 7 s( 31.51%)p 2.17( 68.49%) 0.0000 -0.0002 -0.5614 -0.0013 0.0001 0.5339 -0.0173 -0.0005 -0.6263 -0.0354 0.0000 0.0749 0.0208 81. (0.04464) BD*( 1) P 1 -Al 11 ( 24.82%) 0.4982* P 1 s( 16.52%)p 5.05( 83.48%) 0.0000 -0.0004 0.4064 -0.0079 0.0001 -0.8168 0.0039 0.0000 -0.1683 0.0016 0.0002 0.3726 -0.0197 ( 75.18%) -0.8671*Al 11 s( 31.55%)p 2.17( 68.45%) 0.0000 0.0002 0.5617 0.0015 0.0004 0.8132 0.0102 0.0003 0.1247 0.0381 0.0000 -0.0752 -0.0208 82. (0.00830) BD*( 1) P 3 - H 4 ( 46.27%) 0.6802* P 3 s( 15.85%)p 5.31( 84.15%) 0.0000 0.0007 -0.3974 -0.0234 0.0001 -0.4931 -0.0333 -0.0002 0.5962 0.0403 0.0001 -0.4897 -0.0185 ( 53.73%) -0.7330* H 4 s(100.00%) -1.0000 -0.0018 83. (0.04461) BD*( 1) P 3 -Al 7 ( 24.82%) 0.4982* P 3 s( 16.52%)p 5.05( 83.48%) 0.0000 0.0004 -0.4064 0.0079 0.0000 -0.2628 0.0006 0.0001 -0.7922 0.0042 -0.0002 -0.3710 0.0197 ( 75.18%) -0.8671*Al 7 s( 31.55%)p 2.17( 68.45%) 0.0000 -0.0002 -0.5617 -0.0014 -0.0001 0.2986 -0.0279 0.0005 0.7667 0.0279 0.0000 0.0746 0.0207 84. (0.04469) BD*( 1) P 3 -Al 9 ( 24.81%) 0.4981* P 3 s( 16.51%)p 5.06( 83.49%) 0.0000 -0.0004 0.4063 -0.0079 0.0001 -0.8273 0.0043 0.0000 -0.1087 -0.0002 0.0002 0.3718 -0.0197 ( 75.19%) -0.8671*Al 9 s( 31.52%)p 2.17( 68.48%) 0.0000 0.0002 0.5614 0.0013 0.0005 0.8094 0.0220 -0.0002 0.1488 -0.0327 0.0000 -0.0749 -0.0207 85. (0.00829) BD*( 1) P 5 - H 6 ( 46.27%) 0.6802* P 5 s( 15.84%)p 5.31( 84.16%) 0.0000 -0.0007 0.3973 0.0235 0.0002 -0.7634 -0.0515 0.0000 -0.1293 -0.0087 -0.0001 0.4889 0.0185 ( 53.73%) -0.7330* H 6 s(100.00%) 1.0000 0.0018 86. (0.04459) BD*( 1) P 5 -Al 9 ( 24.83%) 0.4983* P 5 s( 16.51%)p 5.06( 83.49%) 0.0000 -0.0004 0.4062 -0.0079 0.0000 0.5546 -0.0033 0.0001 -0.6235 0.0026 0.0002 0.3717 -0.0197 ( 75.17%) -0.8670*Al 9 s( 31.55%)p 2.17( 68.45%) 0.0000 0.0002 0.5617 0.0014 -0.0005 -0.5146 -0.0381 0.0002 0.6418 -0.0103 0.0000 -0.0761 -0.0208 87. (0.04471) BD*( 1) P 5 -Al 11 ( 24.82%) 0.4982* P 5 s( 16.46%)p 5.08( 83.54%) 0.0000 0.0004 -0.4056 0.0079 0.0000 -0.3188 0.0023 0.0001 -0.7709 0.0036 -0.0002 -0.3729 0.0197 ( 75.18%) -0.8671*Al 11 s( 31.51%)p 2.17( 68.49%) 0.0000 -0.0002 -0.5613 -0.0012 0.0004 0.2757 0.0393 0.0003 0.7753 0.0026 0.0000 0.0757 0.0208 88. (0.02852) BD*( 1)Al 7 - H 8 ( 66.17%) 0.8134*Al 7 s( 36.32%)p 1.75( 63.68%) 0.0000 -0.0004 0.6027 -0.0024 0.0001 0.7475 0.0189 0.0000 0.1264 0.0032 0.0001 0.2478 0.0172 ( 33.83%) -0.5816* H 8 s(100.00%) 1.0000 -0.0013 89. (0.02854) BD*( 1)Al 9 - H 10 ( 66.17%) 0.8134*Al 9 s( 36.31%)p 1.75( 63.69%) 0.0000 -0.0004 0.6026 -0.0024 0.0000 -0.2645 -0.0067 -0.0001 -0.7101 -0.0179 0.0001 0.2491 0.0172 ( 33.83%) -0.5817* H 10 s(100.00%) 1.0000 -0.0013 90. (0.02856) BD*( 1)Al 11 - H 12 ( 66.17%) 0.8134*Al 11 s( 36.32%)p 1.75( 63.68%) 0.0000 -0.0004 0.6027 -0.0023 -0.0001 -0.4829 -0.0123 0.0001 0.5838 0.0148 0.0001 0.2491 0.0173 ( 33.83%) -0.5816* H 12 s(100.00%) 1.0000 -0.0013 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) P 1 - H 2 56.0 69.6 58.5 69.6 2.5 -- -- -- 2. BD ( 1) P 1 -Al 7 75.0 308.9 67.0 307.6 8.1 96.5 128.0 8.5 3. BD ( 1) P 1 -Al 11 75.0 190.3 66.9 191.6 8.1 96.5 11.2 8.6 4. BD ( 1) P 3 - H 4 55.9 309.6 58.4 309.6 2.5 -- -- -- 5. BD ( 1) P 3 -Al 7 75.0 70.3 67.1 71.6 8.1 96.5 251.2 8.5 6. BD ( 1) P 3 -Al 9 75.0 188.9 67.0 187.5 8.1 96.5 7.9 8.5 7. BD ( 1) P 5 - H 6 56.0 189.6 58.5 189.6 2.5 -- -- -- 8. BD ( 1) P 5 -Al 9 75.0 310.3 67.0 311.6 8.0 96.6 131.2 8.5 9. BD ( 1) P 5 -Al 11 74.9 68.9 66.9 67.6 8.1 96.6 247.9 8.6 43. LP ( 1) P 1 -- -- 173.7 69.8 -- -- -- -- 44. LP ( 1) P 3 -- -- 173.6 309.2 -- -- -- -- 45. LP ( 1) P 5 -- -- 173.7 188.9 -- -- -- -- 46. LP*( 1)Al 7 -- -- 166.6 9.6 -- -- -- -- 47. LP*( 1)Al 9 -- -- 166.5 249.8 -- -- -- -- 48. LP*( 1)Al 11 -- -- 166.5 129.5 -- -- -- -- 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) P 1 - H 2 / 83. BD*( 1) P 3 -Al 7 0.82 0.57 0.019 1. BD ( 1) P 1 - H 2 / 87. BD*( 1) P 5 -Al 11 0.82 0.57 0.020 2. BD ( 1) P 1 -Al 7 / 46. LP*( 1)Al 7 0.85 0.37 0.017 2. BD ( 1) P 1 -Al 7 / 48. LP*( 1)Al 11 0.74 0.37 0.016 2. BD ( 1) P 1 -Al 7 / 74. RY*( 1)Al 11 0.55 0.65 0.017 2. BD ( 1) P 1 -Al 7 / 80. BD*( 1) P 1 -Al 7 0.59 0.52 0.016 2. BD ( 1) P 1 -Al 7 / 82. BD*( 1) P 3 - H 4 0.62 0.60 0.017 2. BD ( 1) P 1 -Al 7 / 83. BD*( 1) P 3 -Al 7 3.69 0.52 0.039 2. BD ( 1) P 1 -Al 7 / 88. BD*( 1)Al 7 - H 8 2.78 0.60 0.037 2. BD ( 1) P 1 -Al 7 / 90. BD*( 1)Al 11 - H 12 1.17 0.60 0.024 3. BD ( 1) P 1 -Al 11 / 46. LP*( 1)Al 7 0.74 0.37 0.016 3. BD ( 1) P 1 -Al 11 / 48. LP*( 1)Al 11 0.86 0.37 0.017 3. BD ( 1) P 1 -Al 11 / 64. RY*( 1)Al 7 0.54 0.65 0.017 3. BD ( 1) P 1 -Al 11 / 81. BD*( 1) P 1 -Al 11 0.59 0.52 0.016 3. BD ( 1) P 1 -Al 11 / 85. BD*( 1) P 5 - H 6 0.62 0.60 0.017 3. BD ( 1) P 1 -Al 11 / 87. BD*( 1) P 5 -Al 11 3.69 0.52 0.039 3. BD ( 1) P 1 -Al 11 / 88. BD*( 1)Al 7 - H 8 1.17 0.60 0.024 3. BD ( 1) P 1 -Al 11 / 90. BD*( 1)Al 11 - H 12 2.78 0.60 0.037 4. BD ( 1) P 3 - H 4 / 80. BD*( 1) P 1 -Al 7 0.82 0.57 0.020 4. BD ( 1) P 3 - H 4 / 86. BD*( 1) P 5 -Al 9 0.82 0.57 0.019 5. BD ( 1) P 3 -Al 7 / 46. LP*( 1)Al 7 0.85 0.37 0.017 5. BD ( 1) P 3 -Al 7 / 47. LP*( 1)Al 9 0.73 0.37 0.016 5. BD ( 1) P 3 -Al 7 / 69. RY*( 1)Al 9 0.54 0.65 0.017 5. BD ( 1) P 3 -Al 7 / 79. BD*( 1) P 1 - H 2 0.62 0.60 0.017 5. BD ( 1) P 3 -Al 7 / 80. BD*( 1) P 1 -Al 7 3.69 0.52 0.039 5. BD ( 1) P 3 -Al 7 / 83. BD*( 1) P 3 -Al 7 0.58 0.52 0.016 5. BD ( 1) P 3 -Al 7 / 88. BD*( 1)Al 7 - H 8 2.78 0.60 0.037 5. BD ( 1) P 3 -Al 7 / 89. BD*( 1)Al 9 - H 10 1.17 0.60 0.024 6. BD ( 1) P 3 -Al 9 / 46. LP*( 1)Al 7 0.74 0.37 0.016 6. BD ( 1) P 3 -Al 9 / 47. LP*( 1)Al 9 0.85 0.37 0.017 6. BD ( 1) P 3 -Al 9 / 64. RY*( 1)Al 7 0.55 0.65 0.017 6. BD ( 1) P 3 -Al 9 / 84. BD*( 1) P 3 -Al 9 0.59 0.52 0.016 6. BD ( 1) P 3 -Al 9 / 85. BD*( 1) P 5 - H 6 0.62 0.60 0.017 6. BD ( 1) P 3 -Al 9 / 86. BD*( 1) P 5 -Al 9 3.69 0.52 0.039 6. BD ( 1) P 3 -Al 9 / 88. BD*( 1)Al 7 - H 8 1.18 0.60 0.024 6. BD ( 1) P 3 -Al 9 / 89. BD*( 1)Al 9 - H 10 2.78 0.60 0.037 7. BD ( 1) P 5 - H 6 / 81. BD*( 1) P 1 -Al 11 0.82 0.57 0.019 7. BD ( 1) P 5 - H 6 / 84. BD*( 1) P 3 -Al 9 0.83 0.57 0.020 8. BD ( 1) P 5 -Al 9 / 47. LP*( 1)Al 9 0.85 0.37 0.017 8. BD ( 1) P 5 -Al 9 / 48. LP*( 1)Al 11 0.74 0.37 0.016 8. BD ( 1) P 5 -Al 9 / 74. RY*( 1)Al 11 0.54 0.65 0.017 8. BD ( 1) P 5 -Al 9 / 82. BD*( 1) P 3 - H 4 0.62 0.60 0.017 8. BD ( 1) P 5 -Al 9 / 84. BD*( 1) P 3 -Al 9 3.69 0.52 0.039 8. BD ( 1) P 5 -Al 9 / 86. BD*( 1) P 5 -Al 9 0.59 0.52 0.016 8. BD ( 1) P 5 -Al 9 / 89. BD*( 1)Al 9 - H 10 2.78 0.60 0.037 8. BD ( 1) P 5 -Al 9 / 90. BD*( 1)Al 11 - H 12 1.17 0.60 0.024 9. BD ( 1) P 5 -Al 11 / 47. LP*( 1)Al 9 0.75 0.37 0.016 9. BD ( 1) P 5 -Al 11 / 48. LP*( 1)Al 11 0.85 0.37 0.017 9. BD ( 1) P 5 -Al 11 / 69. RY*( 1)Al 9 0.55 0.65 0.017 9. BD ( 1) P 5 -Al 11 / 79. BD*( 1) P 1 - H 2 0.63 0.60 0.018 9. BD ( 1) P 5 -Al 11 / 81. BD*( 1) P 1 -Al 11 3.69 0.52 0.039 9. BD ( 1) P 5 -Al 11 / 87. BD*( 1) P 5 -Al 11 0.59 0.52 0.016 9. BD ( 1) P 5 -Al 11 / 89. BD*( 1)Al 9 - H 10 1.17 0.60 0.024 9. BD ( 1) P 5 -Al 11 / 90. BD*( 1)Al 11 - H 12 2.79 0.60 0.037 10. BD ( 1)Al 7 - H 8 / 80. BD*( 1) P 1 -Al 7 4.87 0.45 0.042 10. BD ( 1)Al 7 - H 8 / 81. BD*( 1) P 1 -Al 11 0.66 0.45 0.015 10. BD ( 1)Al 7 - H 8 / 83. BD*( 1) P 3 -Al 7 4.87 0.45 0.042 10. BD ( 1)Al 7 - H 8 / 84. BD*( 1) P 3 -Al 9 0.66 0.45 0.015 11. BD ( 1)Al 9 - H 10 / 83. BD*( 1) P 3 -Al 7 0.66 0.45 0.015 11. BD ( 1)Al 9 - H 10 / 84. BD*( 1) P 3 -Al 9 4.87 0.45 0.042 11. BD ( 1)Al 9 - H 10 / 86. BD*( 1) P 5 -Al 9 4.87 0.45 0.042 11. BD ( 1)Al 9 - H 10 / 87. BD*( 1) P 5 -Al 11 0.66 0.45 0.015 12. BD ( 1)Al 11 - H 12 / 80. BD*( 1) P 1 -Al 7 0.66 0.45 0.015 12. BD ( 1)Al 11 - H 12 / 81. BD*( 1) P 1 -Al 11 4.88 0.45 0.042 12. BD ( 1)Al 11 - H 12 / 86. BD*( 1) P 5 -Al 9 0.66 0.45 0.015 12. BD ( 1)Al 11 - H 12 / 87. BD*( 1) P 5 -Al 11 4.88 0.45 0.042 14. CR ( 2) P 1 / 53. RY*( 1) H 2 1.38 7.53 0.091 14. CR ( 2) P 1 / 64. RY*( 1)Al 7 1.10 6.85 0.077 14. CR ( 2) P 1 / 74. RY*( 1)Al 11 1.10 6.85 0.078 14. CR ( 2) P 1 / 80. BD*( 1) P 1 -Al 7 0.84 6.71 0.068 14. CR ( 2) P 1 / 81. BD*( 1) P 1 -Al 11 0.84 6.71 0.068 16. CR ( 4) P 1 / 53. RY*( 1) H 2 0.51 5.55 0.048 19. CR ( 2) P 3 / 58. RY*( 1) H 4 1.37 7.53 0.091 19. CR ( 2) P 3 / 64. RY*( 1)Al 7 1.10 6.85 0.078 19. CR ( 2) P 3 / 69. RY*( 1)Al 9 1.09 6.85 0.077 19. CR ( 2) P 3 / 83. BD*( 1) P 3 -Al 7 0.84 6.71 0.068 19. CR ( 2) P 3 / 84. BD*( 1) P 3 -Al 9 0.84 6.71 0.068 24. CR ( 2) P 5 / 63. RY*( 1) H 6 1.37 7.53 0.091 24. CR ( 2) P 5 / 69. RY*( 1)Al 9 1.10 6.85 0.078 24. CR ( 2) P 5 / 74. RY*( 1)Al 11 1.09 6.85 0.077 24. CR ( 2) P 5 / 86. BD*( 1) P 5 -Al 9 0.85 6.71 0.068 24. CR ( 2) P 5 / 87. BD*( 1) P 5 -Al 11 0.84 6.71 0.068 25. CR ( 3) P 5 / 63. RY*( 1) H 6 0.57 5.55 0.050 29. CR ( 2)Al 7 / 80. BD*( 1) P 1 -Al 7 0.67 4.40 0.049 29. CR ( 2)Al 7 / 81. BD*( 1) P 1 -Al 11 0.85 4.40 0.055 29. CR ( 2)Al 7 / 83. BD*( 1) P 3 -Al 7 0.67 4.40 0.049 29. CR ( 2)Al 7 / 84. BD*( 1) P 3 -Al 9 0.85 4.40 0.055 32. CR ( 5)Al 7 / 46. LP*( 1)Al 7 0.51 2.61 0.035 34. CR ( 2)Al 9 / 83. BD*( 1) P 3 -Al 7 0.85 4.40 0.055 34. CR ( 2)Al 9 / 84. BD*( 1) P 3 -Al 9 0.67 4.40 0.049 34. CR ( 2)Al 9 / 86. BD*( 1) P 5 -Al 9 0.67 4.40 0.049 34. CR ( 2)Al 9 / 87. BD*( 1) P 5 -Al 11 0.85 4.40 0.055 37. CR ( 5)Al 9 / 47. LP*( 1)Al 9 0.51 2.61 0.035 39. CR ( 2)Al 11 / 80. BD*( 1) P 1 -Al 7 0.85 4.40 0.055 39. CR ( 2)Al 11 / 81. BD*( 1) P 1 -Al 11 0.67 4.40 0.049 39. CR ( 2)Al 11 / 86. BD*( 1) P 5 -Al 9 0.85 4.40 0.055 39. CR ( 2)Al 11 / 87. BD*( 1) P 5 -Al 11 0.67 4.40 0.049 42. CR ( 5)Al 11 / 48. LP*( 1)Al 11 0.51 2.61 0.035 43. LP ( 1) P 1 / 46. LP*( 1)Al 7 11.10 0.35 0.056 43. LP ( 1) P 1 / 48. LP*( 1)Al 11 11.14 0.35 0.056 43. LP ( 1) P 1 / 80. BD*( 1) P 1 -Al 7 2.20 0.49 0.030 43. LP ( 1) P 1 / 81. BD*( 1) P 1 -Al 11 2.20 0.49 0.030 44. LP ( 1) P 3 / 46. LP*( 1)Al 7 11.11 0.35 0.056 44. LP ( 1) P 3 / 47. LP*( 1)Al 9 11.10 0.35 0.056 44. LP ( 1) P 3 / 83. BD*( 1) P 3 -Al 7 2.19 0.49 0.030 44. LP ( 1) P 3 / 84. BD*( 1) P 3 -Al 9 2.20 0.49 0.030 45. LP ( 1) P 5 / 47. LP*( 1)Al 9 11.08 0.35 0.056 45. LP ( 1) P 5 / 48. LP*( 1)Al 11 11.08 0.35 0.056 45. LP ( 1) P 5 / 86. BD*( 1) P 5 -Al 9 2.20 0.49 0.030 45. LP ( 1) P 5 / 87. BD*( 1) P 5 -Al 11 2.21 0.49 0.031 46. LP*( 1)Al 7 / 80. BD*( 1) P 1 -Al 7 0.55 0.14 0.021 46. LP*( 1)Al 7 / 83. BD*( 1) P 3 -Al 7 0.55 0.14 0.021 47. LP*( 1)Al 9 / 84. BD*( 1) P 3 -Al 9 0.55 0.14 0.021 47. LP*( 1)Al 9 / 86. BD*( 1) P 5 -Al 9 0.55 0.14 0.021 48. LP*( 1)Al 11 / 81. BD*( 1) P 1 -Al 11 0.55 0.14 0.021 48. LP*( 1)Al 11 / 87. BD*( 1) P 5 -Al 11 0.55 0.14 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6P3Al3) 1. BD ( 1) P 1 - H 2 1.98471 -0.50073 87(v),83(v) 2. BD ( 1) P 1 -Al 7 1.94053 -0.44421 83(g),88(g),90(v),46(g) 48(v),82(v),80(g),74(v) 3. BD ( 1) P 1 -Al 11 1.94066 -0.44452 87(g),90(g),88(v),48(g) 46(v),85(v),81(g),64(v) 4. BD ( 1) P 3 - H 4 1.98469 -0.50064 80(v),86(v) 5. BD ( 1) P 3 -Al 7 1.94068 -0.44449 80(g),88(g),89(v),46(g) 47(v),79(v),83(g),69(v) 6. BD ( 1) P 3 -Al 9 1.94060 -0.44423 86(g),89(g),88(v),47(g) 46(v),85(v),84(g),64(v) 7. BD ( 1) P 5 - H 6 1.98469 -0.50063 84(v),81(v) 8. BD ( 1) P 5 -Al 9 1.94066 -0.44447 84(g),89(g),90(v),47(g) 48(v),82(v),86(g),74(v) 9. BD ( 1) P 5 -Al 11 1.94040 -0.44390 81(g),90(g),89(v),48(g) 47(v),79(v),87(g),69(v) 10. BD ( 1)Al 7 - H 8 1.96178 -0.37727 80(g),83(g),84(v),81(v) 11. BD ( 1)Al 9 - H 10 1.96177 -0.37721 84(g),86(g),83(v),87(v) 12. BD ( 1)Al 11 - H 12 1.96175 -0.37727 87(g),81(g),80(v),86(v) 13. CR ( 1) P 1 2.00000 -76.17070 14. CR ( 2) P 1 1.99853 -6.64125 53(v),74(v),64(v),81(g) 80(g) 15. CR ( 3) P 1 1.99968 -4.65618 16. CR ( 4) P 1 1.99967 -4.65644 53(v) 17. CR ( 5) P 1 1.99982 -4.65360 18. CR ( 1) P 3 2.00000 -76.17059 19. CR ( 2) P 3 1.99853 -6.64131 58(v),64(v),69(v),83(g) 84(g) 20. CR ( 3) P 3 1.99968 -4.65625 21. CR ( 4) P 3 1.99968 -4.65632 22. CR ( 5) P 3 1.99982 -4.65358 23. CR ( 1) P 5 2.00000 -76.17066 24. CR ( 2) P 5 1.99853 -6.64120 63(v),69(v),74(v),86(g) 87(g) 25. CR ( 3) P 5 1.99967 -4.65646 63(v) 26. CR ( 4) P 5 1.99969 -4.65612 27. CR ( 5) P 5 1.99982 -4.65359 28. CR ( 1)Al 7 1.99999 -55.41936 29. CR ( 2)Al 7 1.99888 -4.32801 84(v),81(v),80(g),83(g) 30. CR ( 3)Al 7 1.99952 -2.68076 31. CR ( 4)Al 7 1.99971 -2.68273 32. CR ( 5)Al 7 1.99971 -2.68622 46(g) 33. CR ( 1)Al 9 1.99999 -55.41964 34. CR ( 2)Al 9 1.99888 -4.32761 87(v),83(v),84(g),86(g) 35. CR ( 3)Al 9 1.99969 -2.68249 36. CR ( 4)Al 9 1.99954 -2.68091 37. CR ( 5)Al 9 1.99971 -2.68616 47(g) 38. CR ( 1)Al 11 1.99999 -55.41961 39. CR ( 2)Al 11 1.99888 -4.32781 80(v),86(v),87(g),81(g) 40. CR ( 3)Al 11 1.99963 -2.68196 41. CR ( 4)Al 11 1.99960 -2.68158 42. CR ( 5)Al 11 1.99971 -2.68623 48(g) 43. LP ( 1) P 1 1.79790 -0.41670 48(v),46(v),80(g),81(g) 44. LP ( 1) P 3 1.79805 -0.41666 46(v),47(v),84(g),83(g) 45. LP ( 1) P 5 1.79824 -0.41702 48(v),47(v),87(g),86(g) 46. LP*( 1)Al 7 0.24590 -0.07127 48(r),47(r) 47. LP*( 1)Al 9 0.24591 -0.07125 46(r),48(r) 48. LP*( 1)Al 11 0.24592 -0.07127 46(r),47(r) 49. RY*( 1) P 1 0.00053 0.57242 50. RY*( 2) P 1 0.00027 0.57254 51. RY*( 3) P 1 0.00026 0.56187 52. RY*( 4) P 1 0.00007 0.52274 53. RY*( 1) H 2 0.00145 0.88952 54. RY*( 1) P 3 0.00053 0.57233 55. RY*( 2) P 3 0.00026 0.56422 56. RY*( 3) P 3 0.00027 0.57057 57. RY*( 4) P 3 0.00007 0.52264 58. RY*( 1) H 4 0.00145 0.88961 59. RY*( 1) P 5 0.00053 0.57204 60. RY*( 2) P 5 0.00027 0.57248 61. RY*( 3) P 5 0.00026 0.56223 62. RY*( 4) P 5 0.00007 0.52277 63. RY*( 1) H 6 0.00145 0.88965 64. RY*( 1)Al 7 0.00188 0.20903 65. RY*( 2)Al 7 0.00090 0.23150 66. RY*( 3)Al 7 0.00065 0.23353 67. RY*( 4)Al 7 0.00026 0.20370 68. RY*( 1) H 8 0.00046 1.08648 69. RY*( 1)Al 9 0.00189 0.20909 70. RY*( 2)Al 9 0.00090 0.23121 71. RY*( 3)Al 9 0.00065 0.23399 72. RY*( 4)Al 9 0.00026 0.20370 73. RY*( 1) H 10 0.00045 1.08651 74. RY*( 1)Al 11 0.00188 0.20903 75. RY*( 2)Al 11 0.00090 0.23081 76. RY*( 3)Al 11 0.00065 0.23431 77. RY*( 4)Al 11 0.00026 0.20366 78. RY*( 1) H 12 0.00045 1.08649 79. BD*( 1) P 1 - H 2 0.00831 0.15559 80. BD*( 1) P 1 -Al 7 0.04473 0.07148 81. BD*( 1) P 1 -Al 11 0.04464 0.07165 82. BD*( 1) P 3 - H 4 0.00830 0.15550 83. BD*( 1) P 3 -Al 7 0.04461 0.07169 84. BD*( 1) P 3 -Al 9 0.04469 0.07151 85. BD*( 1) P 5 - H 6 0.00829 0.15554 86. BD*( 1) P 5 -Al 9 0.04459 0.07174 87. BD*( 1) P 5 -Al 11 0.04471 0.07130 88. BD*( 1)Al 7 - H 8 0.02852 0.15369 89. BD*( 1)Al 9 - H 10 0.02854 0.15369 90. BD*( 1)Al 11 - H 12 0.02856 0.15366 ------------------------------- Total Lewis 88.86363 ( 98.7374%) Valence non-Lewis 1.11621 ( 1.2402%) Rydberg non-Lewis 0.02016 ( 0.0224%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6221 -5.2538 0.0012 0.0019 0.0023 5.8666 Low frequencies --- 74.9334 76.0068 95.2988 Diagonal vibrational polarizability: 47.0917867 47.9700168 21.3592560 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.9294 75.9913 95.2945 Red. masses -- 6.7278 6.7419 4.8742 Frc consts -- 0.0223 0.0229 0.0261 IR Inten -- 0.2854 0.2683 0.4051 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.02 0.24 -0.05 0.01 -0.05 -0.01 -0.03 0.13 2 1 0.00 -0.02 0.27 0.04 -0.01 -0.07 0.03 0.07 -0.05 3 15 -0.04 -0.03 -0.07 0.00 -0.02 0.24 -0.02 0.03 0.12 4 1 0.03 0.02 -0.09 0.00 0.02 0.27 0.05 -0.06 -0.06 5 15 0.01 -0.04 -0.17 0.00 0.04 -0.17 0.03 0.00 0.13 6 1 -0.02 0.03 -0.19 -0.01 -0.03 -0.20 -0.07 -0.01 -0.02 7 13 0.08 -0.03 -0.17 0.07 0.05 -0.18 0.12 0.02 -0.12 8 1 0.17 -0.06 -0.43 0.15 0.11 -0.46 0.23 0.04 -0.46 9 13 0.02 0.10 0.24 -0.06 0.00 -0.06 -0.04 -0.11 -0.13 10 1 0.06 0.21 0.60 -0.13 -0.01 -0.15 -0.08 -0.22 -0.47 11 13 -0.06 -0.02 -0.07 0.05 -0.08 0.23 -0.08 0.09 -0.13 12 1 -0.13 -0.02 -0.18 0.11 -0.18 0.58 -0.15 0.18 -0.48 4 5 6 A A A Frequencies -- 113.8247 116.1511 175.6396 Red. masses -- 11.3576 11.8586 6.3845 Frc consts -- 0.0867 0.0943 0.1160 IR Inten -- 3.9010 3.5484 2.3891 Atom AN X Y Z X Y Z X Y Z 1 15 0.17 0.25 -0.01 -0.06 0.22 0.00 0.08 0.20 0.06 2 1 -0.05 0.01 0.46 0.07 -0.03 0.28 -0.04 -0.08 0.51 3 15 -0.25 0.19 0.01 0.01 -0.22 0.00 0.14 -0.16 0.06 4 1 0.04 0.02 -0.47 0.06 0.05 0.27 -0.07 0.07 0.51 5 15 0.02 -0.15 0.00 0.35 0.06 0.02 -0.22 -0.04 0.06 6 1 -0.01 0.08 0.00 0.01 0.00 -0.50 0.06 0.01 0.48 7 13 -0.01 0.08 0.00 -0.30 -0.05 -0.09 -0.06 -0.01 -0.08 8 1 0.03 -0.16 0.00 -0.31 -0.06 -0.01 -0.10 -0.02 0.05 9 13 -0.13 -0.22 0.07 0.01 -0.17 0.04 0.02 0.07 -0.09 10 1 -0.02 -0.29 -0.01 -0.20 -0.11 -0.02 0.04 0.11 0.04 11 13 0.20 -0.17 -0.07 -0.04 0.16 0.03 0.05 -0.06 -0.09 12 1 0.12 -0.27 0.01 -0.22 0.03 -0.02 0.08 -0.09 0.04 7 8 9 A A A Frequencies -- 328.3507 336.3453 339.9010 Red. masses -- 13.8042 2.5110 2.7846 Frc consts -- 0.8769 0.1674 0.1895 IR Inten -- 8.3997 6.1401 4.3761 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.17 -0.12 -0.03 -0.04 0.06 -0.02 0.04 -0.04 2 1 0.06 0.17 -0.07 0.03 0.33 -0.53 -0.23 -0.14 0.35 3 15 0.12 -0.14 -0.11 0.05 -0.03 -0.06 -0.01 -0.04 -0.03 4 1 0.11 -0.15 -0.09 -0.16 0.31 0.56 -0.25 0.03 0.30 5 15 -0.18 -0.03 -0.11 0.00 0.03 0.00 0.08 0.01 0.07 6 1 -0.19 -0.04 -0.10 -0.05 0.17 -0.03 -0.35 -0.07 -0.60 7 13 0.30 0.05 0.14 -0.01 0.12 0.00 0.12 0.01 0.03 8 1 0.36 0.06 -0.01 -0.03 0.19 0.01 0.09 0.01 0.10 9 13 -0.11 -0.28 0.13 -0.09 -0.06 0.02 -0.08 0.10 -0.02 10 1 -0.13 -0.34 -0.01 -0.12 -0.03 0.09 -0.16 0.11 -0.06 11 13 -0.20 0.23 0.14 0.10 -0.04 -0.02 -0.06 -0.11 -0.02 12 1 -0.24 0.28 0.00 0.11 0.00 -0.09 -0.12 -0.16 -0.05 10 11 12 A A A Frequencies -- 394.1018 397.5033 415.6642 Red. masses -- 1.5908 1.5058 1.2747 Frc consts -- 0.1456 0.1402 0.1298 IR Inten -- 21.4157 19.8346 75.7313 Atom AN X Y Z X Y Z X Y Z 1 15 -0.05 -0.02 0.00 -0.05 0.04 0.00 -0.01 -0.02 0.01 2 1 -0.17 -0.23 0.38 -0.05 0.20 -0.23 -0.05 -0.08 0.12 3 15 0.05 -0.01 0.00 -0.03 -0.05 0.00 -0.01 0.01 0.01 4 1 0.24 -0.17 -0.38 0.02 -0.21 -0.24 -0.05 0.05 0.09 5 15 -0.01 0.07 0.00 0.03 0.01 0.00 0.02 0.01 0.01 6 1 -0.03 0.14 0.00 0.30 0.05 0.41 0.10 0.02 0.14 7 13 0.00 0.01 0.00 0.03 0.01 0.07 0.04 0.01 -0.03 8 1 -0.04 0.22 0.00 0.24 0.04 -0.54 -0.13 -0.02 0.48 9 13 -0.02 -0.03 0.06 0.00 0.02 -0.03 -0.01 -0.04 -0.04 10 1 -0.19 -0.15 -0.43 -0.14 0.16 0.21 0.06 0.16 0.57 11 13 0.03 -0.02 -0.06 0.01 -0.02 -0.03 -0.02 0.03 -0.04 12 1 0.23 -0.07 0.39 -0.07 -0.20 0.21 0.11 -0.12 0.54 13 14 15 A A A Frequencies -- 426.3041 427.3543 465.8740 Red. masses -- 1.4407 1.4510 4.8120 Frc consts -- 0.1543 0.1561 0.6153 IR Inten -- 54.9500 62.0402 0.0234 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.00 0.01 0.06 -0.03 -0.01 0.11 -0.04 0.00 2 1 0.08 0.17 -0.26 0.02 -0.10 0.13 0.05 -0.02 0.00 3 15 -0.04 -0.02 -0.01 0.04 0.04 -0.01 -0.09 -0.08 0.00 4 1 -0.13 0.09 0.21 -0.05 0.14 0.19 -0.05 -0.03 0.01 5 15 0.01 -0.07 0.00 -0.01 -0.01 0.01 -0.02 0.12 0.00 6 1 0.05 -0.05 0.06 -0.21 -0.04 -0.29 -0.01 0.07 0.00 7 13 0.01 0.01 0.00 -0.06 -0.01 0.03 -0.03 0.17 0.00 8 1 -0.04 0.00 0.13 0.19 0.03 -0.69 0.09 -0.54 0.00 9 13 0.02 0.05 0.02 -0.02 -0.02 -0.01 0.17 -0.07 0.00 10 1 -0.09 -0.15 -0.63 0.01 0.06 0.22 -0.47 0.19 0.04 11 13 -0.03 0.04 -0.02 -0.03 0.02 -0.02 -0.14 -0.11 0.00 12 1 0.12 -0.11 0.57 0.08 -0.09 0.43 0.40 0.35 -0.03 16 17 18 A A A Frequencies -- 475.1257 475.3915 510.7307 Red. masses -- 2.0043 2.0653 1.2269 Frc consts -- 0.2666 0.2750 0.1886 IR Inten -- 0.7187 0.9199 0.0090 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.01 0.00 -0.07 0.05 0.00 -0.04 0.02 0.00 2 1 0.22 0.16 -0.30 -0.14 0.20 -0.19 -0.15 0.06 -0.01 3 15 0.07 0.06 0.00 -0.01 0.04 0.00 0.03 0.03 0.00 4 1 0.21 0.12 -0.06 -0.15 0.22 0.35 0.13 0.10 0.00 5 15 0.02 0.04 0.00 -0.03 0.08 0.00 0.01 -0.04 0.00 6 1 0.20 0.14 0.30 -0.14 0.21 -0.13 0.03 -0.16 0.00 7 13 -0.02 -0.05 -0.03 0.03 -0.10 0.01 0.00 -0.02 0.00 8 1 -0.05 -0.25 0.16 0.13 -0.53 -0.07 0.09 -0.55 0.00 9 13 -0.07 0.00 0.02 0.08 -0.05 0.02 -0.02 0.01 0.00 10 1 -0.35 0.06 -0.10 0.44 -0.23 -0.11 -0.51 0.20 0.01 11 13 -0.09 -0.07 0.00 0.01 -0.03 -0.03 0.02 0.02 0.00 12 1 -0.46 -0.38 0.02 0.02 -0.11 0.15 0.42 0.35 -0.01 19 20 21 A A A Frequencies -- 519.0736 614.3718 614.8707 Red. masses -- 1.1092 1.4182 1.4173 Frc consts -- 0.1761 0.3154 0.3157 IR Inten -- 37.7356 309.9232 309.6504 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.02 -0.02 0.02 0.03 0.00 -0.02 0.02 0.00 2 1 -0.11 -0.29 0.43 0.03 0.15 -0.18 0.12 0.00 -0.05 3 15 -0.01 0.02 -0.02 0.01 0.02 0.00 -0.03 0.03 0.00 4 1 -0.20 0.24 0.43 -0.11 -0.04 0.05 -0.08 0.13 0.17 5 15 0.02 0.00 -0.02 0.03 0.02 0.00 -0.03 0.01 0.00 6 1 0.34 0.06 0.48 0.13 -0.05 0.14 -0.11 -0.09 -0.14 7 13 0.01 0.00 0.01 0.00 -0.06 0.00 0.02 -0.06 0.00 8 1 0.07 0.01 -0.15 -0.09 0.54 -0.03 -0.09 0.53 0.03 9 13 0.00 -0.01 0.01 -0.03 0.00 0.00 0.08 -0.03 0.00 10 1 -0.05 -0.06 -0.16 0.18 -0.06 0.04 -0.69 0.26 0.02 11 13 -0.01 0.01 0.01 -0.06 -0.06 0.00 0.03 0.01 0.00 12 1 -0.06 0.04 -0.16 0.56 0.47 -0.02 -0.15 -0.12 -0.04 22 23 24 A A A Frequencies -- 686.5092 760.6824 766.3614 Red. masses -- 1.0889 1.0992 1.0974 Frc consts -- 0.3024 0.3747 0.3797 IR Inten -- 0.1949 14.5058 14.1487 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.01 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 2 1 0.57 -0.21 0.00 0.70 -0.27 0.01 -0.19 0.06 0.02 3 15 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 4 1 -0.43 -0.36 -0.01 0.45 0.39 0.02 0.42 0.34 -0.01 5 15 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 1 -0.09 0.52 0.00 0.02 -0.22 -0.02 -0.14 0.79 0.00 7 13 0.00 0.01 0.00 0.02 0.01 0.02 0.01 -0.01 0.01 8 1 0.02 -0.11 0.00 0.04 -0.02 -0.03 -0.01 0.12 -0.01 9 13 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.02 10 1 -0.08 0.03 0.00 0.12 -0.03 0.01 -0.02 0.05 0.03 11 13 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 12 1 0.08 0.06 0.00 0.09 0.04 0.02 0.05 0.08 -0.02 25 26 27 A A A Frequencies -- 1931.1361 1933.3021 1939.2717 Red. masses -- 1.0441 1.0442 1.0444 Frc consts -- 2.2942 2.2996 2.3142 IR Inten -- 288.6753 227.4156 108.5037 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 5 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 13 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 8 1 -0.64 -0.11 -0.23 0.62 0.10 0.22 -0.27 -0.05 -0.10 9 13 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.01 10 1 0.00 0.01 0.00 0.14 0.37 -0.14 0.30 0.80 -0.30 11 13 0.02 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 12 1 -0.44 0.53 0.24 -0.38 0.45 0.21 0.17 -0.21 -0.10 28 29 30 A A A Frequencies -- 2312.6465 2313.4188 2315.5190 Red. masses -- 1.0383 1.0382 1.0382 Frc consts -- 3.2717 3.2737 3.2796 IR Inten -- 49.7699 41.3029 40.4271 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 2 1 0.01 0.02 0.02 0.02 0.05 0.03 0.29 0.79 0.54 3 15 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.53 0.64 -0.54 -0.08 0.09 -0.08 0.02 -0.03 0.02 5 15 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 6 1 -0.12 -0.02 0.08 0.82 0.14 -0.54 -0.04 -0.01 0.03 7 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 15 and mass 30.97376 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 15 and mass 30.97376 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 13 and mass 26.98154 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 13 and mass 26.98154 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 179.91286 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1782.365901782.826393431.81445 X 0.99463 0.10350 -0.00002 Y -0.10350 0.99463 -0.00002 Z 0.00002 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04859 0.04858 0.02524 Rotational constants (GHZ): 1.01255 1.01229 0.52589 Zero-point vibrational energy 133692.5 (Joules/Mol) 31.95327 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.81 109.33 137.11 163.77 167.12 (Kelvin) 252.71 472.42 483.93 489.04 567.02 571.92 598.05 613.36 614.87 670.29 683.60 683.98 734.83 746.83 883.94 884.66 987.73 1094.45 1102.62 2778.47 2781.59 2790.18 3327.38 3328.49 3331.51 Zero-point correction= 0.050921 (Hartree/Particle) Thermal correction to Energy= 0.062468 Thermal correction to Enthalpy= 0.063412 Thermal correction to Gibbs Free Energy= 0.013074 Sum of electronic and zero-point Energies= -1745.840395 Sum of electronic and thermal Energies= -1745.828849 Sum of electronic and thermal Enthalpies= -1745.827904 Sum of electronic and thermal Free Energies= -1745.878242 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.199 40.336 105.945 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.469 Rotational 0.889 2.981 30.768 Vibrational 37.422 34.374 33.708 Vibration 1 0.599 1.966 4.019 Vibration 2 0.599 1.965 3.992 Vibration 3 0.603 1.953 3.548 Vibration 4 0.607 1.938 3.203 Vibration 5 0.608 1.936 3.163 Vibration 6 0.628 1.872 2.374 Vibration 7 0.712 1.619 1.268 Vibration 8 0.717 1.603 1.229 Vibration 9 0.720 1.596 1.213 Vibration 10 0.761 1.483 0.985 Vibration 11 0.764 1.475 0.972 Vibration 12 0.779 1.436 0.907 Vibration 13 0.788 1.413 0.871 Vibration 14 0.789 1.411 0.867 Vibration 15 0.823 1.326 0.749 Vibration 16 0.832 1.305 0.723 Vibration 17 0.832 1.305 0.723 Vibration 18 0.866 1.226 0.632 Vibration 19 0.874 1.208 0.612 Vibration 20 0.974 1.001 0.426 Vibration 21 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.969137D-06 -6.013615 -13.846860 Total V=0 0.256018D+18 17.408270 40.084023 Vib (Bot) 0.864322D-20 -20.063325 -46.197512 Vib (Bot) 1 0.275059D+01 0.439426 1.011816 Vib (Bot) 2 0.271173D+01 0.433247 0.997588 Vib (Bot) 3 0.215553D+01 0.333554 0.768037 Vib (Bot) 4 0.179787D+01 0.254759 0.586605 Vib (Bot) 5 0.176096D+01 0.245748 0.565856 Vib (Bot) 6 0.114524D+01 0.058897 0.135614 Vib (Bot) 7 0.569621D+00 -0.244414 -0.562784 Vib (Bot) 8 0.553337D+00 -0.257010 -0.591788 Vib (Bot) 9 0.546326D+00 -0.262548 -0.604540 Vib (Bot) 10 0.454204D+00 -0.342749 -0.789210 Vib (Bot) 11 0.449208D+00 -0.347553 -0.800270 Vib (Bot) 12 0.423827D+00 -0.372812 -0.858431 Vib (Bot) 13 0.409895D+00 -0.387327 -0.891854 Vib (Bot) 14 0.408555D+00 -0.388749 -0.895128 Vib (Bot) 15 0.363316D+00 -0.439716 -1.012483 Vib (Bot) 16 0.353473D+00 -0.451644 -1.039948 Vib (Bot) 17 0.353196D+00 -0.451985 -1.040733 Vib (Bot) 18 0.318723D+00 -0.496587 -1.143434 Vib (Bot) 19 0.311229D+00 -0.506920 -1.167225 Vib (Bot) 20 0.239446D+00 -0.620793 -1.429429 Vib (Bot) 21 0.239126D+00 -0.621373 -1.430764 Vib (V=0) 0.228328D+04 3.358560 7.733370 Vib (V=0) 1 0.329567D+01 0.517943 1.192609 Vib (V=0) 2 0.325744D+01 0.512877 1.180943 Vib (V=0) 3 0.271276D+01 0.433412 0.997967 Vib (V=0) 4 0.236611D+01 0.374034 0.861246 Vib (V=0) 5 0.233056D+01 0.367461 0.846110 Vib (V=0) 6 0.174963D+01 0.242946 0.559404 Vib (V=0) 7 0.125794D+01 0.099659 0.229473 Vib (V=0) 8 0.124578D+01 0.095440 0.219759 Vib (V=0) 9 0.124059D+01 0.093628 0.215586 Vib (V=0) 10 0.117550D+01 0.070223 0.161694 Vib (V=0) 11 0.117215D+01 0.068984 0.158841 Vib (V=0) 12 0.115546D+01 0.062755 0.144499 Vib (V=0) 13 0.114654D+01 0.059389 0.136749 Vib (V=0) 14 0.114569D+01 0.059068 0.136008 Vib (V=0) 15 0.111806D+01 0.048465 0.111595 Vib (V=0) 16 0.111233D+01 0.046232 0.106453 Vib (V=0) 17 0.111217D+01 0.046170 0.106309 Vib (V=0) 18 0.109295D+01 0.038598 0.088876 Vib (V=0) 19 0.108895D+01 0.037008 0.085215 Vib (V=0) 20 0.105438D+01 0.022996 0.052950 Vib (V=0) 21 0.105424D+01 0.022939 0.052820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.948524D+08 7.977049 18.367833 Rotational 0.118212D+07 6.072661 13.982819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000059765 -0.000026888 0.000013615 2 1 0.000049614 -0.000026586 -0.000012138 3 15 0.000004645 0.000009016 0.000024206 4 1 -0.000042101 -0.000025142 -0.000031409 5 15 -0.000021202 0.000161746 0.000017502 6 1 -0.000008097 0.000059614 0.000015055 7 13 -0.000060967 0.000101244 0.000006271 8 1 0.000014958 -0.000004923 0.000005660 9 13 0.000133329 -0.000115241 0.000021157 10 1 0.000008719 0.000012514 -0.000008881 11 13 -0.000149252 -0.000153208 -0.000056847 12 1 0.000010589 0.000007854 0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161746 RMS 0.000061898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00132 0.00136 0.00166 0.00571 0.00596 Eigenvalues --- 0.00640 0.00940 0.00943 0.01102 0.01771 Eigenvalues --- 0.01772 0.02017 0.02043 0.03322 0.03336 Eigenvalues --- 0.03350 0.03464 0.03991 0.06507 0.12040 Eigenvalues --- 0.12057 0.23238 0.23262 0.25329 0.32828 Eigenvalues --- 0.34273 0.34350 0.38583 0.38637 0.40028 Angle between quadratic step and forces= 76.33 degrees. Linear search not attempted -- first point. TrRot= -0.000192 0.000030 0.000566 0.000046 0.000035 0.000046 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.49447 0.00006 0.00000 0.00078 0.00020 1.49467 Y1 4.01562 -0.00003 0.00000 -0.00141 -0.00125 4.01437 Z1 -0.61591 0.00001 0.00000 -0.00054 -0.00003 -0.61594 X2 2.27789 0.00005 0.00000 0.00195 0.00123 2.27912 Y2 6.11777 -0.00003 0.00000 -0.00005 0.00019 6.11796 Z2 0.89755 -0.00001 0.00000 -0.00323 -0.00274 0.89481 X3 2.73055 0.00000 0.00000 -0.00012 -0.00004 2.73051 Y3 -3.30342 0.00001 0.00000 0.00217 0.00245 -3.30097 Z3 -0.61444 0.00002 0.00000 -0.00151 -0.00104 -0.61548 X4 4.15921 -0.00004 0.00000 -0.00048 -0.00018 4.15903 Y4 -5.02999 -0.00003 0.00000 -0.00356 -0.00315 -5.03313 Z4 0.90298 -0.00003 0.00000 -0.00801 -0.00759 0.89539 X5 -4.22561 -0.00002 0.00000 -0.00126 -0.00141 -4.22701 Y5 -0.71324 0.00016 0.00000 -0.00009 -0.00044 -0.71368 Z5 -0.61813 0.00002 0.00000 0.00509 0.00581 -0.61232 X6 -6.43627 -0.00001 0.00000 0.00030 0.00024 -6.43603 Y6 -1.08884 0.00006 0.00000 0.00382 0.00326 -1.08557 Z6 0.89708 0.00002 0.00000 0.00823 0.00902 0.90610 X7 4.16763 -0.00006 0.00000 -0.00029 -0.00053 4.16710 Y7 0.70252 0.00010 0.00000 0.00075 0.00116 0.70367 Z7 0.52313 0.00001 0.00000 0.00390 0.00432 0.52745 X8 6.97782 0.00001 0.00000 -0.00123 -0.00148 6.97635 Y8 1.17895 0.00000 0.00000 -0.00060 0.00006 1.17901 Z8 1.51073 0.00001 0.00000 0.00748 0.00780 1.51852 X9 -1.47557 0.00013 0.00000 0.00131 0.00150 -1.47407 Y9 -3.95869 -0.00012 0.00000 -0.00171 -0.00181 -3.96050 Z9 0.52529 0.00002 0.00000 -0.00121 -0.00059 0.52470 X10 -2.46993 0.00001 0.00000 0.00221 0.00267 -2.46726 Y10 -6.62820 0.00001 0.00000 -0.00346 -0.00366 -6.63186 Z10 1.51803 -0.00001 0.00000 -0.00551 -0.00485 1.51318 X11 -2.69146 -0.00015 0.00000 -0.00114 -0.00161 -2.69307 Y11 3.25726 -0.00015 0.00000 0.00036 0.00015 3.25740 Z11 0.52707 -0.00006 0.00000 -0.00344 -0.00278 0.52430 X12 -4.50769 0.00001 0.00000 0.00004 -0.00060 -4.50828 Y12 5.45190 0.00001 0.00000 0.00342 0.00304 5.45494 Z12 1.51952 0.00001 0.00000 -0.00806 -0.00733 1.51219 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009024 0.001800 NO RMS Displacement 0.003417 0.001200 NO Predicted change in Energy=-9.038458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-03|Freq|RB3LYP|3-21G|Al3H6P3|RW507|06-Feb-2010|0||# freq b3lyp/3-21g geom=connectivity pop=(full,nbo)||ross_Al3P3H6_vib|| 0,1|P,0.790839,2.124973,-0.325924|H,1.205408,3.237384,0.474964|P,1.444 943,-1.748094,-0.325148|H,2.200961,-2.661754,0.477835|P,-2.236094,-0.3 77431,-0.327102|H,-3.405927,-0.576188,0.474713|Al,2.205416,0.371755,0. 276826|H,3.692505,0.623873,0.799442|Al,-0.780837,-2.094849,0.27797|H,- 1.307032,-3.507494,0.803308|Al,-1.424261,1.723667,0.278916|H,-2.385365 ,2.885019,0.804097||Version=IA32W-G09RevA.02|State=1-A|HF=-1745.891316 1|RMSD=2.952e-009|RMSF=6.190e-005|ZeroPoint=0.0509208|Thermal=0.062467 5|Dipole=0.0009652,0.0014521,1.2206164|DipoleDeriv=-0.8299699,0.122807 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 06 16:15:19 2010.