Entering Link 1 = C:\G09W\l1.exe PID= 788. 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_B3P3H6_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_B3P3H6_vib --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.71541 0.78901 -0.00026 H 2.79102 1.28452 0.00152 B -0.17412 -1.87982 -0.00004 H -0.28335 -3.05904 0.00041 B -1.54125 1.09061 -0.00017 H -2.50752 1.77527 0.00172 P 0.16722 1.80513 0. H 0.29723 3.20978 -0.00044 P 1.47991 -1.04735 -0.00005 H 2.6313 -1.86227 0.00082 P -1.64715 -0.75776 -0.00013 H -2.92862 -1.34744 0.00103 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 5 0 1.715406 0.789006 -0.000260 2 1 0 2.791024 1.284520 0.001518 3 5 0 -0.174124 -1.879820 -0.000038 4 1 0 -0.283346 -3.059043 0.000405 5 5 0 -1.541248 1.090611 -0.000171 6 1 0 -2.507524 1.775268 0.001722 7 15 0 0.167219 1.805127 -0.000004 8 1 0 0.297233 3.209778 -0.000435 9 15 0 1.479910 -1.047350 -0.000049 10 1 0 2.631304 -1.862273 0.000818 11 15 0 -1.647145 -0.757764 -0.000128 12 1 0 -2.928620 -1.347437 0.001025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184268 0.000000 3 B 3.270009 4.336491 0.000000 4 H 4.336184 5.321493 1.184270 0.000000 5 B 3.270590 4.336610 3.269937 4.336121 0.000000 6 H 4.336572 5.321226 4.336407 5.321422 1.184250 7 P 1.851860 2.674955 3.700723 4.884993 1.851862 8 H 2.805593 3.150495 5.111378 6.295648 2.805509 9 P 1.851395 2.675190 1.851711 2.675066 3.701118 10 H 2.805022 3.150844 2.805483 3.150785 5.111723 11 P 3.701249 4.885516 1.851702 2.675039 1.851406 12 H 5.111885 6.296152 2.805473 3.150725 2.805152 6 7 8 9 10 6 H 0.000000 7 P 2.674910 0.000000 8 H 3.150315 1.410655 0.000000 9 P 4.885366 3.140029 4.418355 0.000000 10 H 6.295972 4.418318 5.583331 1.410606 0.000000 11 P 2.675165 3.140116 4.418370 3.140435 4.418718 12 H 3.150970 4.418470 5.583398 4.418732 5.583709 11 12 11 P 0.000000 12 H 1.410636 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 1.715295 0.789247 -0.000260 2 1 0 2.790844 1.284912 0.001518 3 5 0 -0.173860 -1.879844 -0.000038 4 1 0 -0.282916 -3.059083 0.000405 5 5 0 -1.541401 1.090395 -0.000171 6 1 0 -2.507773 1.774916 0.001722 7 15 0 0.166966 1.805151 -0.000004 8 1 0 0.296782 3.209820 -0.000435 9 15 0 1.480057 -1.047142 -0.000049 10 1 0 2.631565 -1.861903 0.000818 11 15 0 -1.647039 -0.757995 -0.000128 12 1 0 -2.928431 -1.347848 0.001025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0924939 2.0918115 1.0460764 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.4159290967 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62175671 A.U. after 13 cycles Convg = 0.1851D-08 -V/T = 2.0040 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 78 NOA= 33 NOB= 33 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=5550044. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 3.81D-15 2.56D-09 XBig12= 2.14D+02 8.49D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.81D-15 2.56D-09 XBig12= 1.88D+01 1.28D+00. 36 vectors produced by pass 2 Test12= 3.81D-15 2.56D-09 XBig12= 1.53D-01 9.63D-02. 36 vectors produced by pass 3 Test12= 3.81D-15 2.56D-09 XBig12= 3.07D-04 2.98D-03. 36 vectors produced by pass 4 Test12= 3.81D-15 2.56D-09 XBig12= 3.11D-07 1.40D-04. 20 vectors produced by pass 5 Test12= 3.81D-15 2.56D-09 XBig12= 1.31D-10 2.15D-06. 4 vectors produced by pass 6 Test12= 3.81D-15 2.56D-09 XBig12= 6.50D-14 4.16D-08. Inverted reduced A of dimension 204 with in-core refinement. Isotropic polarizability for W= 0.000000 99.53 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) 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 -- -76.52843 -76.52842 -76.52841 -6.73540 -6.73510 Alpha occ. eigenvalues -- -6.73507 -6.51727 -6.51725 -6.51675 -4.68190 Alpha occ. eigenvalues -- -4.68188 -4.68184 -4.67970 -4.67969 -4.67954 Alpha occ. eigenvalues -- -4.67590 -4.67588 -4.67583 -0.70499 -0.65241 Alpha occ. eigenvalues -- -0.65235 -0.50815 -0.50813 -0.47676 -0.41903 Alpha occ. eigenvalues -- -0.39362 -0.39355 -0.36652 -0.33120 -0.33114 Alpha occ. eigenvalues -- -0.30585 -0.23957 -0.23952 Alpha virt. eigenvalues -- -0.04994 -0.04991 0.00900 0.04945 0.04953 Alpha virt. eigenvalues -- 0.05084 0.09350 0.09357 0.12305 0.15742 Alpha virt. eigenvalues -- 0.15746 0.26269 0.26276 0.28826 0.34833 Alpha virt. eigenvalues -- 0.37816 0.38945 0.41723 0.42112 0.42112 Alpha virt. eigenvalues -- 0.44868 0.44872 0.45526 0.47712 0.47713 Alpha virt. eigenvalues -- 0.50929 0.50932 0.55748 0.55942 0.61281 Alpha virt. eigenvalues -- 0.61286 0.68954 0.68955 0.70858 0.74511 Alpha virt. eigenvalues -- 0.74519 0.98778 0.98786 0.99304 1.07038 Alpha virt. eigenvalues -- 1.07043 1.16594 1.18520 1.18521 1.46162 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -76.52843 -76.52842 -76.52841 -6.73540 -6.73510 1 1 B 1S -0.00009 0.00001 -0.00019 0.55253 -0.50411 2 2S 0.00010 -0.00040 -0.00029 0.06636 -0.05556 3 2PX 0.00008 0.00026 -0.00037 -0.00177 0.00121 4 2PY -0.00064 -0.00028 0.00015 -0.00072 0.00188 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00037 0.00267 0.00261 -0.09323 0.04668 7 3PX -0.00146 -0.00172 -0.00392 0.05512 -0.01246 8 3PY 0.00039 -0.00016 -0.00231 0.02527 -0.00760 9 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 10 2 H 1S 0.00005 -0.00007 0.00001 -0.00160 0.00209 11 2S 0.00070 0.00050 0.00211 -0.01730 -0.00041 12 3 B 1S -0.00009 -0.00007 -0.00018 0.61832 0.76693 13 2S 0.00008 0.00029 -0.00040 0.07357 0.08365 14 2PX 0.00065 -0.00037 -0.00015 0.00018 0.00042 15 2PY 0.00013 0.00024 0.00023 0.00215 0.00287 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S -0.00021 -0.00174 0.00332 -0.09898 -0.06433 18 3PX -0.00089 0.00061 0.00070 -0.00570 -0.00159 19 3PY 0.00131 -0.00009 0.00475 -0.06189 -0.01488 20 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 21 4 H 1S 0.00004 0.00008 -0.00002 -0.00188 -0.00329 22 2S 0.00071 0.00024 0.00215 -0.01709 0.00343 23 5 B 1S -0.00003 -0.00003 -0.00021 0.53887 -0.36351 24 2S -0.00048 -0.00004 -0.00014 0.06487 -0.04016 25 2PX -0.00005 -0.00039 0.00035 0.00156 -0.00033 26 2PY 0.00007 -0.00065 -0.00010 -0.00102 0.00189 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00335 0.00038 0.00164 -0.09204 0.03439 29 3PX 0.00207 0.00131 0.00328 -0.04927 0.00808 30 3PY -0.00152 0.00053 -0.00256 0.03478 -0.00804 31 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 32 6 H 1S -0.00008 0.00000 0.00004 -0.00154 0.00149 33 2S 0.00092 0.00037 0.00205 -0.01734 0.00002 34 7 P 1S -0.15994 -0.58763 0.77654 0.00087 -0.00068 35 2S -0.00795 -0.02933 0.03888 -0.00379 0.00251 36 2PX -0.00001 0.00002 0.00000 -0.00004 -0.00005 37 2PY 0.00003 0.00005 -0.00001 -0.00049 0.00035 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S 0.00319 0.01029 -0.01211 -0.01270 0.00685 40 3PX 0.00009 -0.00012 -0.00002 0.00023 0.00010 41 3PY -0.00030 -0.00051 0.00010 0.00281 -0.00179 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4S -0.00417 -0.00820 0.00337 0.08279 -0.02904 44 4PX 0.00037 0.00019 0.00029 -0.00474 -0.00022 45 4PY 0.00264 0.00286 0.00346 -0.05318 0.01725 46 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 47 8 H 1S -0.00007 -0.00041 0.00072 -0.00121 0.00066 48 2S -0.00080 -0.00034 -0.00227 0.01388 -0.00442 49 9 P 1S 0.95104 0.07494 0.25260 0.00094 0.00021 50 2S 0.04753 0.00376 0.01271 -0.00402 -0.00071 51 2PX -0.00005 0.00001 0.00002 -0.00045 -0.00052 52 2PY 0.00003 0.00001 -0.00002 0.00027 -0.00056 53 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 3S -0.01587 -0.00107 -0.00312 -0.01332 -0.00174 55 3PX 0.00044 -0.00010 -0.00023 0.00251 0.00180 56 3PY -0.00030 -0.00010 0.00019 -0.00162 0.00170 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4S 0.00933 -0.00015 -0.00300 0.08527 0.00496 59 4PX -0.00065 0.00057 0.00419 -0.04522 -0.01155 60 4PY 0.00047 -0.00058 -0.00294 0.03098 -0.01187 61 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 62 10 H 1S 0.00076 0.00008 0.00033 -0.00127 -0.00017 63 2S -0.00088 -0.00039 -0.00224 0.01424 0.00065 64 11 P 1S -0.20937 0.78928 0.55416 0.00093 0.00032 65 2S -0.01042 0.03944 0.02777 -0.00398 -0.00111 66 2PX -0.00004 0.00005 0.00000 0.00049 0.00042 67 2PY 0.00000 0.00003 -0.00001 0.00017 -0.00055 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00404 -0.01333 -0.00830 -0.01322 -0.00281 70 3PX 0.00035 -0.00043 0.00004 -0.00275 -0.00160 71 3PY 0.00004 -0.00027 0.00008 -0.00110 0.00164 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4S -0.00478 0.00854 0.00067 0.08486 0.00919 74 4PX -0.00251 0.00133 -0.00381 0.04999 0.01064 75 4PY -0.00129 0.00054 -0.00170 0.02190 -0.01111 76 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 77 12 H 1S -0.00010 0.00061 0.00056 -0.00126 -0.00027 78 2S -0.00080 -0.00044 -0.00226 0.01418 0.00128 6 7 8 9 10 O O O O O Eigenvalues -- -6.73507 -6.51727 -6.51725 -6.51675 -4.68190 1 1 B 1S -0.64514 0.00185 0.00155 0.00369 -0.00001 2 2S -0.07056 -0.00323 -0.00274 -0.00510 0.00187 3 2PX 0.00257 -0.00022 0.00198 0.00235 -0.00100 4 2PY 0.00023 0.00287 -0.00236 0.00097 -0.00060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.05564 0.01855 0.01592 0.02382 -0.01692 7 3PX -0.01340 -0.00442 -0.01249 -0.00564 0.01671 8 3PY -0.00484 -0.01345 0.00684 -0.00215 -0.00110 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 2 H 1S 0.00274 -0.00052 -0.00044 -0.00108 0.00012 11 2S -0.00225 0.00241 0.00217 0.00010 -0.00463 12 3 B 1S -0.07156 0.00057 -0.00245 0.00362 -0.00002 13 2S -0.00775 -0.00097 0.00427 -0.00498 0.00108 14 2PX 0.00145 -0.00393 -0.00072 -0.00019 0.00024 15 2PY -0.00041 0.00005 0.00138 -0.00249 0.00077 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00554 0.00552 -0.02450 0.02313 -0.00845 18 3PX -0.00197 0.01529 0.00207 0.00037 0.00967 19 3PY 0.00109 0.00140 -0.01296 0.00566 -0.00901 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S 0.00031 -0.00016 0.00069 -0.00107 0.00009 22 2S -0.00051 0.00069 -0.00318 0.00002 -0.00276 23 5 B 1S 0.74371 -0.00225 0.00066 0.00373 -0.00004 24 2S 0.08154 0.00397 -0.00118 -0.00518 -0.00146 25 2PX 0.00263 0.00026 -0.00248 -0.00212 -0.00031 26 2PY -0.00112 -0.00169 -0.00292 0.00143 0.00027 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.06566 -0.02299 0.00695 0.02425 0.01888 29 3PX -0.01517 -0.00719 0.01158 0.00524 0.01230 30 3PY 0.00970 0.01089 0.00981 -0.00341 -0.00567 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 32 6 H 1S -0.00314 0.00064 -0.00018 -0.00110 0.00000 33 2S 0.00195 -0.00309 0.00098 0.00016 0.00329 34 7 P 1S 0.00008 0.04813 -0.23145 -0.17604 -0.00010 35 2S -0.00029 -0.16195 0.77872 0.59193 0.00051 36 2PX -0.00082 0.00015 0.00032 0.00017 -0.00300 37 2PY 0.00004 -0.00064 0.00295 0.00190 -0.13814 38 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 39 3S 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0.00000 53 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 54 3S 0.00000 0.00000 0.00000 -0.00202 -0.00953 55 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 57 3PZ -0.00113 0.00000 0.00000 0.00000 0.00000 58 4S 0.00000 0.00001 0.00033 0.00456 -0.13455 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PY 0.00000 0.00004 0.00096 0.00000 0.00000 61 4PZ -0.00772 0.00000 0.00000 0.00000 0.00000 62 10 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00067 63 2S 0.00000 0.00000 0.00000 -0.00001 -0.00177 64 11 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 72 3PZ -0.00113 0.00000 0.00000 0.00000 0.00000 73 4S 0.00000 0.00001 0.00033 -0.00001 0.00027 74 4PX 0.00000 0.00000 0.00008 -0.00003 0.00091 75 4PY 0.00000 0.00004 0.00088 0.00000 0.00001 76 4PZ -0.00772 0.00000 0.00000 0.00000 0.00000 77 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PX 1.96100 52 2PY 0.00000 1.96540 53 2PZ 0.00000 0.00000 1.97780 54 3S 0.00000 0.00000 0.00000 0.44230 55 3PX 0.01115 0.00000 0.00000 0.00000 0.35653 56 3PY 0.00000 0.00827 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 -0.00054 0.00000 0.00000 58 4S 0.00000 0.00000 0.00000 0.28174 0.00000 59 4PX -0.01642 0.00000 0.00000 0.00000 0.08894 60 4PY 0.00000 -0.01628 0.00000 0.00000 0.00000 61 4PZ 0.00000 0.00000 -0.01993 0.00000 0.00000 62 10 H 1S -0.00090 -0.00045 0.00000 0.01319 0.03957 63 2S -0.00167 -0.00084 0.00000 0.01207 0.06736 64 11 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 -0.00002 -0.00012 70 3PX 0.00000 0.00000 0.00000 -0.00012 -0.00028 71 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4S 0.00014 -0.00001 0.00000 -0.00219 -0.00433 74 4PX 0.00043 -0.00003 0.00000 -0.00501 -0.00688 75 4PY 0.00000 0.00001 0.00000 -0.00010 -0.00053 76 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 77 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00002 56 57 58 59 60 56 3PY 0.37544 57 3PZ 0.00000 0.39752 58 4S 0.00000 0.00000 0.47623 59 4PX 0.00000 0.00000 0.00000 0.10993 60 4PY 0.09653 0.00000 0.00000 0.00000 0.10778 61 4PZ 0.00000 0.25629 0.00000 0.00000 0.00000 62 10 H 1S 0.01982 0.00000 0.02368 0.02727 0.01365 63 2S 0.03374 0.00000 0.02749 0.04746 0.02377 64 11 P 1S 0.00000 0.00000 -0.00001 -0.00003 0.00000 65 2S 0.00000 0.00000 0.00027 0.00091 0.00001 66 2PX 0.00000 0.00000 0.00012 0.00037 0.00001 67 2PY 0.00000 0.00000 0.00001 0.00004 0.00001 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 -0.00219 -0.00512 0.00001 70 3PX 0.00001 0.00000 -0.00402 -0.00683 0.00037 71 3PY -0.00001 0.00000 -0.00019 -0.00055 -0.00010 72 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 73 4S 0.00012 0.00000 -0.00724 -0.01277 0.00061 74 4PX 0.00040 0.00000 -0.01135 -0.01231 0.00138 75 4PY -0.00010 0.00000 -0.00081 -0.00167 -0.00005 76 4PZ 0.00000 -0.00113 0.00000 0.00000 0.00000 77 12 H 1S 0.00000 0.00000 0.00001 0.00003 0.00000 78 2S 0.00000 0.00000 0.00033 0.00094 0.00002 61 62 63 64 65 61 4PZ 0.43290 62 10 H 1S 0.00000 0.18126 63 2S 0.00000 0.12898 0.24310 64 11 P 1S 0.00000 0.00000 0.00000 2.13150 65 2S 0.00000 0.00000 0.00000 -0.13551 2.24699 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 -0.00202 -0.00953 70 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 71 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PZ -0.00113 0.00000 0.00000 0.00000 0.00000 73 4S 0.00000 0.00001 0.00033 0.00456 -0.13455 74 4PX 0.00000 0.00003 0.00084 0.00000 0.00000 75 4PY 0.00000 0.00001 0.00012 0.00000 0.00000 76 4PZ -0.00771 0.00000 0.00000 0.00000 0.00000 77 12 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00067 78 2S 0.00000 0.00000 0.00000 -0.00001 -0.00177 66 67 68 69 70 66 2PX 1.95890 67 2PY 0.00000 1.96750 68 2PZ 0.00000 0.00000 1.97781 69 3S 0.00000 0.00000 0.00000 0.44232 70 3PX 0.01252 0.00000 0.00000 0.00000 0.34750 71 3PY 0.00000 0.00690 0.00000 0.00000 0.00000 72 3PZ 0.00000 0.00000 -0.00055 0.00000 0.00000 73 4S 0.00000 0.00000 0.00000 0.28174 0.00000 74 4PX -0.01648 0.00000 0.00000 0.00000 0.08529 75 4PY 0.00000 -0.01622 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 -0.01993 0.00000 0.00000 77 12 H 1S -0.00112 -0.00024 0.00000 0.01319 0.04900 78 2S -0.00207 -0.00044 0.00000 0.01206 0.08342 71 72 73 74 75 71 3PY 0.38447 72 3PZ 0.00000 0.39756 73 4S 0.00000 0.00000 0.47626 74 4PX 0.00000 0.00000 0.00000 0.11091 75 4PY 0.10018 0.00000 0.00000 0.00000 0.10679 76 4PZ 0.00000 0.25630 0.00000 0.00000 0.00000 77 12 H 1S 0.01038 0.00000 0.02368 0.03377 0.00716 78 2S 0.01768 0.00000 0.02749 0.05878 0.01246 76 77 78 76 4PZ 0.43287 77 12 H 1S 0.00000 0.18125 78 2S 0.00000 0.12898 0.24311 Gross orbital populations: 1 1 1 B 1S 1.98746 2 2S 0.39991 3 2PX 0.57463 4 2PY 0.51800 5 2PZ 0.22950 6 3S 0.82091 7 3PX 0.31993 8 3PY 0.20215 9 3PZ 0.29376 10 2 H 1S 0.45608 11 2S 0.51434 12 3 B 1S 1.98746 13 2S 0.39991 14 2PX 0.50332 15 2PY 0.58924 16 2PZ 0.22950 17 3S 0.82092 18 3PX 0.17207 19 3PY 0.35001 20 3PZ 0.29375 21 4 H 1S 0.45609 22 2S 0.51436 23 5 B 1S 1.98746 24 2S 0.39991 25 2PX 0.56073 26 2PY 0.53190 27 2PZ 0.22952 28 3S 0.82092 29 3PX 0.29120 30 3PY 0.23089 31 3PZ 0.29374 32 6 H 1S 0.45609 33 2S 0.51432 34 7 P 1S 1.99839 35 2S 1.96344 36 2PX 1.95231 37 2PY 1.94940 38 2PZ 1.95551 39 3S 0.85186 40 3PX 0.73964 41 3PY 0.66192 42 3PZ 0.71481 43 4S 0.60351 44 4PX 0.27662 45 4PY 0.24325 46 4PZ 0.80645 47 8 H 1S 0.43803 48 2S 0.52852 49 9 P 1S 1.99839 50 2S 1.96344 51 2PX 1.95036 52 2PY 1.95135 53 2PZ 1.95551 54 3S 0.85191 55 3PX 0.68770 56 3PY 0.71404 57 3PZ 0.71485 58 4S 0.60322 59 4PX 0.25421 60 4PY 0.26534 61 4PZ 0.80636 62 10 H 1S 0.43805 63 2S 0.52848 64 11 P 1S 1.99839 65 2S 1.96344 66 2PX 1.94989 67 2PY 1.95182 68 2PZ 1.95551 69 3S 0.85192 70 3PX 0.67513 71 3PY 0.72660 72 3PZ 0.71489 73 4S 0.60322 74 4PX 0.24876 75 4PY 0.27073 76 4PZ 0.80633 77 12 H 1S 0.43803 78 2S 0.52849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 4.263071 0.423186 -0.032193 0.001704 -0.032196 0.001701 2 H 0.423186 0.584523 0.001702 0.000000 0.001701 0.000000 3 B -0.032193 0.001702 4.262841 0.423183 -0.032197 0.001702 4 H 0.001704 0.000000 0.423183 0.584566 0.001704 0.000000 5 B -0.032196 0.001701 -0.032197 0.001704 4.263082 0.423187 6 H 0.001701 0.000000 0.001702 0.000000 0.423187 0.584515 7 P 0.394976 -0.019173 -0.009893 -0.000173 0.395028 -0.019170 8 H -0.029491 -0.001093 -0.000061 0.000000 -0.029496 -0.001094 9 P 0.394949 -0.019152 0.395051 -0.019175 -0.009872 -0.000173 10 H -0.029529 -0.001094 -0.029500 -0.001094 -0.000061 0.000000 11 P -0.009872 -0.000173 0.395041 -0.019177 0.394907 -0.019159 12 H -0.000061 0.000000 -0.029502 -0.001093 -0.029522 -0.001093 7 8 9 10 11 12 1 B 0.394976 -0.029491 0.394949 -0.029529 -0.009872 -0.000061 2 H -0.019173 -0.001093 -0.019152 -0.001094 -0.000173 0.000000 3 B -0.009893 -0.000061 0.395051 -0.029500 0.395041 -0.029502 4 H -0.000173 0.000000 -0.019175 -0.001094 -0.019177 -0.001093 5 B 0.395028 -0.029496 -0.009872 -0.000061 0.394907 -0.029522 6 H -0.019170 -0.001094 -0.000173 0.000000 -0.019159 -0.001093 7 P 13.807268 0.342735 -0.088607 0.001362 -0.088605 0.001361 8 H 0.342735 0.682327 0.001361 -0.000002 0.001361 -0.000002 9 P -0.088607 0.001361 13.806748 0.342754 -0.088551 0.001360 10 H 0.001362 -0.000002 0.342754 0.682331 0.001360 -0.000002 11 P -0.088605 0.001361 -0.088551 0.001360 13.806762 0.342746 12 H 0.001361 -0.000002 0.001360 -0.000002 0.342746 0.682334 Mulliken atomic charges: 1 1 B -0.346244 2 H 0.029576 3 B -0.346173 4 H 0.029557 5 B -0.346264 6 H 0.029585 7 P 0.282892 8 H 0.033455 9 P 0.283308 10 H 0.033475 11 P 0.283360 12 H 0.033474 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.316669 3 B -0.316617 5 B -0.316678 7 P 0.316347 9 P 0.316783 11 P 0.316834 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.279475 2 H -0.105547 3 B 0.279525 4 H -0.105591 5 B 0.279545 6 H -0.105577 7 P -0.142764 8 H -0.031484 9 P -0.142356 10 H -0.031387 11 P -0.142396 12 H -0.031443 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.173927 2 H 0.000000 3 B 0.173934 4 H 0.000000 5 B 0.173968 6 H 0.000000 7 P -0.174248 8 H 0.000000 9 P -0.173743 10 H 0.000000 11 P -0.173839 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1064.9237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0016 Z= 0.0003 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7504 YY= -56.7535 ZZ= -65.8195 XY= -0.0003 XZ= -0.0010 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0241 YY= 3.0209 ZZ= -6.0450 XY= -0.0003 XZ= -0.0010 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3886 YYY= 11.9208 ZZZ= 0.0037 XYY= 3.3857 XXY= -11.9305 XXZ= 0.0131 XZZ= -0.0009 YZZ= -0.0024 YYZ= 0.0030 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.3541 YYYY= -752.1718 ZZZZ= -99.5889 XXXY= 0.0012 XXXZ= -0.0071 YYYX= -0.0018 YYYZ= -0.0153 ZZZX= -0.0007 ZZZY= -0.0036 XXYY= -250.7508 XXZZ= -157.6094 YYZZ= -157.5783 XXYZ= -0.0140 YYXZ= 0.0002 ZZXY= -0.0007 N-N= 3.564159290967D+02 E-N=-3.314090854012D+03 KE= 1.092264571620D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -76.528430 105.370854 2 O -76.528417 105.370823 3 O -76.528406 105.371138 4 O -6.735402 10.767315 5 O -6.735100 10.750236 6 O -6.735075 10.750176 7 O -6.517272 16.089546 8 O -6.517254 16.089562 9 O -6.516751 16.099085 10 O -4.681895 14.445362 11 O -4.681878 14.445727 12 O -4.681838 14.453895 13 O -4.679702 14.449830 14 O -4.679685 14.449868 15 O -4.679536 14.456711 16 O -4.675896 14.495356 17 O -4.675880 14.495453 18 O -4.675831 14.497647 19 O -0.704987 1.570825 20 O -0.652413 1.723834 21 O -0.652345 1.723699 22 O -0.508155 1.236614 23 O -0.508132 1.236451 24 O -0.476760 1.180785 25 O -0.419035 0.863363 26 O -0.393623 1.194148 27 O -0.393551 1.194218 28 O -0.366517 1.447288 29 O -0.331196 1.226122 30 O -0.331141 1.226079 31 O -0.305855 1.012755 32 O -0.239568 1.223800 33 O -0.239516 1.223720 34 V -0.049939 0.960332 35 V -0.049905 0.960214 36 V 0.008995 1.333025 37 V 0.049453 1.504835 38 V 0.049527 1.505029 39 V 0.050838 1.246761 40 V 0.093497 1.249413 41 V 0.093569 1.249431 42 V 0.123051 1.613098 43 V 0.157419 1.398370 44 V 0.157460 1.398484 45 V 0.262692 1.214786 46 V 0.262763 1.214853 47 V 0.288264 1.297050 48 V 0.348335 1.374475 49 V 0.378161 1.639532 50 V 0.389452 1.545444 51 V 0.417233 2.132639 52 V 0.421115 1.983367 53 V 0.421124 1.983156 54 V 0.448685 2.253330 55 V 0.448723 2.254819 56 V 0.455255 2.981124 57 V 0.477120 2.076843 58 V 0.477132 2.076838 59 V 0.509293 2.205444 60 V 0.509320 2.205337 61 V 0.557482 1.491057 62 V 0.559416 2.061338 63 V 0.612809 2.155065 64 V 0.612857 2.154918 65 V 0.689544 2.092951 66 V 0.689555 2.093305 67 V 0.708580 2.916871 68 V 0.745113 2.132847 69 V 0.745189 2.132643 70 V 0.987782 2.150178 71 V 0.987864 2.150291 72 V 0.993040 2.563166 73 V 1.070376 2.602144 74 V 1.070428 2.602406 75 V 1.165944 2.563879 76 V 1.185195 2.597252 77 V 1.185211 2.597262 78 V 1.461621 2.243439 Total kinetic energy from orbitals= 1.092264571620D+03 Exact polarizability: 129.184 0.000 129.170 -0.001 -0.004 40.244 Approx polarizability: 229.898 0.000 229.859 -0.001 -0.010 53.384 ******************************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_B3P3H6_vib Storage needed: 18774 in NPA, 24727 in NBO ( 33553967 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99850 -6.65130 2 B 1 S Val( 2S) 0.86175 -0.13336 3 B 1 S Ryd( 3S) 0.00048 0.92125 4 B 1 px Val( 2p) 0.96299 0.00806 5 B 1 px Ryd( 3p) 0.00510 0.57658 6 B 1 py Val( 2p) 0.86856 -0.05237 7 B 1 py Ryd( 3p) 0.00436 0.51869 8 B 1 pz Val( 2p) 0.55191 -0.07827 9 B 1 pz Ryd( 3p) 0.00090 0.48439 10 H 2 S Val( 1S) 0.99074 0.00964 11 H 2 S Ryd( 2S) 0.00109 0.90108 12 B 3 S Cor( 1S) 1.99850 -6.65135 13 B 3 S Val( 2S) 0.86176 -0.13339 14 B 3 S Ryd( 3S) 0.00048 0.92125 15 B 3 px Val( 2p) 0.84423 -0.06789 16 B 3 px Ryd( 3p) 0.00417 0.50387 17 B 3 py Val( 2p) 0.98722 0.02357 18 B 3 py Ryd( 3p) 0.00529 0.59149 19 B 3 pz Val( 2p) 0.55190 -0.07829 20 B 3 pz Ryd( 3p) 0.00090 0.48440 21 H 4 S Val( 1S) 0.99075 0.00962 22 H 4 S Ryd( 2S) 0.00109 0.90106 23 B 5 S Cor( 1S) 1.99850 -6.65129 24 B 5 S Val( 2S) 0.86174 -0.13336 25 B 5 S Ryd( 3S) 0.00048 0.92124 26 B 5 px Val( 2p) 0.93986 -0.00673 27 B 5 px Ryd( 3p) 0.00492 0.56241 28 B 5 py Val( 2p) 0.89168 -0.03757 29 B 5 py Ryd( 3p) 0.00454 0.53288 30 B 5 pz Val( 2p) 0.55190 -0.07826 31 B 5 pz Ryd( 3p) 0.00090 0.48440 32 H 6 S Val( 1S) 0.99075 0.00965 33 H 6 S Ryd( 2S) 0.00109 0.90108 34 P 7 S Cor( 1S) 1.99999 -76.10256 35 P 7 S Cor( 2S) 1.99750 -6.70996 36 P 7 S Val( 3S) 1.21112 -0.47146 37 P 7 S Ryd( 4S) 0.00112 0.57390 38 P 7 px Cor( 2p) 1.99935 -4.66890 39 P 7 px Val( 3p) 1.12322 -0.12646 40 P 7 px Ryd( 4p) 0.00217 0.51408 41 P 7 py Cor( 2p) 1.99939 -4.67131 42 P 7 py Val( 3p) 1.05653 -0.10598 43 P 7 py Ryd( 4p) 0.00395 0.64177 44 P 7 pz Cor( 2p) 1.99978 -4.66859 45 P 7 pz Val( 3p) 1.44502 -0.19039 46 P 7 pz Ryd( 4p) 0.00245 0.48222 47 H 8 S Val( 1S) 0.91126 -0.13056 48 H 8 S Ryd( 2S) 0.00090 0.87980 49 P 9 S Cor( 1S) 1.99999 -76.10242 50 P 9 S Cor( 2S) 1.99750 -6.71006 51 P 9 S Val( 3S) 1.21091 -0.47140 52 P 9 S Ryd( 4S) 0.00112 0.57388 53 P 9 px Cor( 2p) 1.99938 -4.67054 54 P 9 px Val( 3p) 1.07867 -0.11276 55 P 9 px Ryd( 4p) 0.00336 0.59952 56 P 9 py Cor( 2p) 1.99936 -4.66972 57 P 9 py Val( 3p) 1.10122 -0.11970 58 P 9 py Ryd( 4p) 0.00276 0.55620 59 P 9 pz Cor( 2p) 1.99978 -4.66862 60 P 9 pz Val( 3p) 1.44493 -0.19041 61 P 9 pz Ryd( 4p) 0.00245 0.48217 62 H 10 S Val( 1S) 0.91125 -0.13057 63 H 10 S Ryd( 2S) 0.00090 0.87979 64 P 11 S Cor( 1S) 1.99999 -76.10238 65 P 11 S Cor( 2S) 1.99750 -6.71007 66 P 11 S Val( 3S) 1.21092 -0.47140 67 P 11 S Ryd( 4S) 0.00112 0.57389 68 P 11 px Cor( 2p) 1.99938 -4.67092 69 P 11 px Val( 3p) 1.06786 -0.10944 70 P 11 px Ryd( 4p) 0.00364 0.62015 71 P 11 py Cor( 2p) 1.99936 -4.66932 72 P 11 py Val( 3p) 1.11200 -0.12301 73 P 11 py Ryd( 4p) 0.00247 0.53558 74 P 11 pz Cor( 2p) 1.99978 -4.66861 75 P 11 pz Val( 3p) 1.44494 -0.19040 76 P 11 pz Ryd( 4p) 0.00245 0.48218 77 H 12 S Val( 1S) 0.91126 -0.13058 78 H 12 S Ryd( 2S) 0.00090 0.87980 WARNING: 1 low occupancy (<1.9990e) core orbital found on B 1 1 low occupancy (<1.9990e) core orbital found on B 3 1 low occupancy (<1.9990e) core orbital found on B 5 1 low occupancy (<1.9990e) core orbital found on P 7 1 low occupancy (<1.9990e) core orbital found on P 9 1 low occupancy (<1.9990e) core orbital found on P 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.25456 1.99850 3.24521 0.01084 5.25456 H 2 0.00818 0.00000 0.99074 0.00109 0.99182 B 3 -0.25446 1.99850 3.24511 0.01084 5.25446 H 4 0.00816 0.00000 0.99075 0.00109 0.99184 B 5 -0.25453 1.99850 3.24519 0.01084 5.25453 H 6 0.00817 0.00000 0.99075 0.00109 0.99183 P 7 0.15839 9.99602 4.83589 0.00969 14.84161 H 8 0.08784 0.00000 0.91126 0.00090 0.91216 P 9 0.15856 9.99602 4.83573 0.00969 14.84144 H 10 0.08784 0.00000 0.91125 0.00090 0.91216 P 11 0.15857 9.99602 4.83572 0.00969 14.84143 H 12 0.08784 0.00000 0.91126 0.00090 0.91216 ======================================================================= * Total * 0.00000 35.98357 29.94886 0.06757 66.00000 Natural Population -------------------------------------------------------- Core 35.98357 ( 99.9544% of 36) Valence 29.94886 ( 99.8295% of 30) Natural Minimal Basis 65.93243 ( 99.8976% of 66) Natural Rydberg Basis 0.06757 ( 0.1024% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.86)2p( 2.38)3p( 0.01) H 2 1S( 0.99) B 3 [core]2S( 0.86)2p( 2.38)3p( 0.01) H 4 1S( 0.99) B 5 [core]2S( 0.86)2p( 2.38)3p( 0.01) H 6 1S( 0.99) P 7 [core]3S( 1.21)3p( 3.62)4p( 0.01) H 8 1S( 0.91) P 9 [core]3S( 1.21)3p( 3.62)4p( 0.01) H 10 1S( 0.91) P 11 [core]3S( 1.21)3p( 3.62)4p( 0.01) H 12 1S( 0.91) 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 64.16235 1.83765 18 12 0 3 3 3 0.34 2(2) 1.90 64.16235 1.83765 18 12 0 3 3 3 0.34 3(1) 1.80 64.16235 1.83765 18 12 0 3 3 3 0.34 4(2) 1.80 64.16235 1.83765 18 12 0 3 3 3 0.34 5(1) 1.70 65.07107 0.92893 18 15 0 0 0 3 0.34 6(2) 1.70 64.76826 1.23174 18 14 0 1 1 3 0.34 7(3) 1.70 65.07107 0.92893 18 15 0 0 0 3 0.34 8(4) 1.70 65.07103 0.92897 18 15 0 0 0 3 0.34 9(5) 1.70 64.76826 1.23174 18 14 0 1 1 3 0.34 10(6) 1.70 65.07107 0.92893 18 15 0 0 0 3 0.34 11(7) 1.70 65.07103 0.92897 18 15 0 0 0 3 0.34 12(8) 1.70 64.76826 1.23174 18 14 0 1 1 3 0.34 13(9) 1.70 65.07107 0.92893 18 15 0 0 0 3 0.34 14(1) 1.60 65.07107 0.92893 18 15 0 0 0 3 0.34 15(2) 1.60 64.76826 1.23174 18 14 0 1 1 3 0.34 16(3) 1.60 65.07107 0.92893 18 15 0 0 0 3 0.34 17(4) 1.60 65.07103 0.92897 18 15 0 0 0 3 0.34 18(5) 1.60 64.76826 1.23174 18 14 0 1 1 3 0.34 19(6) 1.60 65.07107 0.92893 18 15 0 0 0 3 0.34 20(7) 1.60 65.07103 0.92897 18 15 0 0 0 3 0.34 21(8) 1.60 64.76826 1.23174 18 14 0 1 1 3 0.34 22(9) 1.60 65.07107 0.92893 18 15 0 0 0 3 0.34 23(1) 1.50 65.07107 0.92893 18 15 0 0 0 3 0.34 24(2) 1.50 64.76826 1.23174 18 14 0 1 1 3 0.34 25(3) 1.50 65.07107 0.92893 18 15 0 0 0 3 0.34 26(4) 1.50 65.07103 0.92897 18 15 0 0 0 3 0.34 27(5) 1.50 64.76826 1.23174 18 14 0 1 1 3 0.34 28(6) 1.50 65.07107 0.92893 18 15 0 0 0 3 0.34 29(7) 1.50 65.07103 0.92897 18 15 0 0 0 3 0.34 30(8) 1.50 64.76826 1.23174 18 14 0 1 1 3 0.34 31(9) 1.50 65.07107 0.92893 18 15 0 0 0 3 0.34 32(1) 1.70 65.07107 0.92893 18 15 0 0 0 3 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on B 1 1 low occupancy (<1.9990e) core orbital found on B 3 1 low occupancy (<1.9990e) core orbital found on B 5 1 low occupancy (<1.9990e) core orbital found on P 7 1 low occupancy (<1.9990e) core orbital found on P 9 1 low occupancy (<1.9990e) core orbital found on P 11 -------------------------------------------------------- Core 35.98357 ( 99.954% of 36) Valence Lewis 29.08750 ( 96.958% of 30) ================== ============================ Total Lewis 65.07107 ( 98.593% of 66) ----------------------------------------------------- Valence non-Lewis 0.88615 ( 1.343% of 66) Rydberg non-Lewis 0.04278 ( 0.065% of 66) ================== ============================ Total non-Lewis 0.92893 ( 1.407% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98395) BD ( 1) B 1 - H 2 ( 50.18%) 0.7084* B 1 s( 36.27%)p 1.76( 63.73%) -0.0003 0.6023 0.0003 0.7248 0.0202 0.3338 0.0093 0.0008 0.0000 ( 49.82%) 0.7058* H 2 s(100.00%) 1.0000 0.0008 2. (1.98640) BD ( 1) B 1 - P 7 ( 42.45%) 0.6515* B 1 s( 31.73%)p 2.15( 68.27%) -0.0002 0.5633 0.0004 -0.6827 0.0215 0.4639 0.0316 -0.0002 0.0000 ( 57.55%) 0.7586* P 7 s( 37.36%)p 1.68( 62.64%) 0.0000 0.0001 0.6113 0.0028 0.0002 0.6710 0.0241 -0.0001 -0.4189 0.0078 0.0000 -0.0004 0.0000 3. (1.98641) BD ( 1) B 1 - P 9 ( 42.45%) 0.6516* B 1 s( 31.75%)p 2.15( 68.25%) -0.0002 0.5635 0.0004 -0.0915 0.0380 -0.8202 -0.0043 -0.0002 0.0000 ( 57.55%) 0.7586* P 9 s( 37.37%)p 1.68( 62.63%) 0.0000 0.0001 0.6113 0.0028 0.0001 0.1182 0.0216 0.0002 0.7821 0.0133 0.0000 -0.0002 0.0000 4. (1.75012) BD ( 2) B 1 - P 9 ( 20.19%) 0.4494* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0000 -0.0008 0.0000 -0.0003 0.0000 0.9994 -0.0349 ( 79.81%) 0.8934* P 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0003 0.0000 0.0010 0.9993 -0.0381 5. (1.98396) BD ( 1) B 3 - H 4 ( 50.18%) 0.7084* B 3 s( 36.27%)p 1.76( 63.73%) -0.0003 0.6022 0.0003 -0.0735 -0.0020 -0.7946 -0.0221 0.0003 0.0000 ( 49.82%) 0.7058* H 4 s(100.00%) 1.0000 0.0008 6. (1.98641) BD ( 1) B 3 - P 9 ( 42.45%) 0.6515* B 3 s( 31.74%)p 2.15( 68.26%) -0.0002 0.5634 0.0004 0.7431 0.0166 0.3592 -0.0344 -0.0003 0.0000 ( 57.55%) 0.7586* P 9 s( 37.36%)p 1.68( 62.64%) 0.0000 0.0001 0.6112 0.0027 -0.0002 -0.6983 -0.0053 -0.0002 -0.3716 -0.0248 0.0000 -0.0003 0.0000 7. (1.98641) BD ( 1) B 3 - P 11 ( 42.45%) 0.6515* B 3 s( 31.74%)p 2.15( 68.26%) -0.0002 0.5634 0.0004 -0.6646 -0.0226 0.4893 -0.0307 -0.0004 0.0000 ( 57.55%) 0.7586* P 11 s( 37.36%)p 1.68( 62.64%) 0.0000 0.0001 0.6112 0.0027 0.0001 0.6183 0.0006 -0.0002 -0.4934 -0.0253 0.0000 -0.0004 0.0000 8. (1.75006) BD ( 2) B 3 - P 11 ( 20.19%) 0.4493* B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 0.0000 0.0006 0.0000 0.9994 -0.0349 ( 79.81%) 0.8934* P 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0002 0.0000 0.0010 0.9993 -0.0380 9. (1.98395) BD ( 1) B 5 - H 6 ( 50.18%) 0.7084* B 5 s( 36.27%)p 1.76( 63.73%) -0.0003 0.6022 0.0003 -0.6513 -0.0181 0.4611 0.0128 0.0008 0.0000 ( 49.82%) 0.7058* H 6 s(100.00%) 1.0000 0.0008 10. (1.98640) BD ( 1) B 5 - P 7 ( 42.45%) 0.6515* B 5 s( 31.73%)p 2.15( 68.27%) -0.0002 0.5633 0.0004 0.7562 -0.0153 0.3308 0.0350 -0.0003 0.0000 ( 57.55%) 0.7586* P 7 s( 37.36%)p 1.68( 62.64%) 0.0000 0.0001 0.6112 0.0028 -0.0002 -0.7364 -0.0223 0.0000 -0.2888 0.0121 0.0000 -0.0003 0.0000 11. (1.75010) BD ( 2) B 5 - P 7 ( 20.19%) 0.4493* B 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0000 0.0008 0.0000 -0.0004 0.0000 0.9994 -0.0350 ( 79.81%) 0.8934* P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0010 0.9993 -0.0380 12. (1.98642) BD ( 1) B 5 - P 11 ( 42.45%) 0.6516* B 5 s( 31.75%)p 2.15( 68.25%) -0.0002 0.5635 0.0005 -0.0606 -0.0381 -0.8230 0.0028 -0.0001 0.0000 ( 57.55%) 0.7586* P 11 s( 37.37%)p 1.68( 62.63%) 0.0000 0.0001 0.6113 0.0028 -0.0001 0.0272 -0.0188 0.0002 0.7905 0.0170 0.0000 -0.0002 0.0000 13. (1.98898) BD ( 1) P 7 - H 8 ( 54.75%) 0.7400* P 7 s( 25.21%)p 2.97( 74.79%) 0.0000 -0.0004 0.5021 -0.0051 0.0000 0.0796 0.0024 0.0000 0.8607 0.0257 0.0000 -0.0001 0.0000 ( 45.25%) 0.6727* H 8 s(100.00%) 1.0000 0.0014 14. (1.98897) BD ( 1) P 9 - H 10 ( 54.75%) 0.7400* P 9 s( 25.21%)p 2.97( 74.79%) 0.0000 -0.0004 0.5021 -0.0052 0.0000 0.7056 0.0211 0.0000 -0.4994 -0.0149 0.0000 0.0005 0.0000 ( 45.25%) 0.6726* H 10 s(100.00%) 1.0000 0.0014 15. (1.98897) BD ( 1) P 11 - H 12 ( 54.75%) 0.7400* P 11 s( 25.21%)p 2.97( 74.79%) 0.0000 -0.0004 0.5021 -0.0052 0.0000 -0.7852 -0.0234 0.0000 -0.3615 -0.0108 0.0000 0.0006 0.0000 ( 45.25%) 0.6726* H 12 s(100.00%) 1.0000 0.0014 16. (1.99850) CR ( 1) B 1 s(100.00%) 1.0000 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99850) CR ( 1) B 3 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 18. (1.99850) CR ( 1) B 5 s(100.00%) 1.0000 0.0004 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 19. (1.99999) CR ( 1) P 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 20. (1.99752) CR ( 2) P 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 21. (1.99936) CR ( 3) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99939) CR ( 4) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99977) CR ( 5) P 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 1.0000 -0.0010 0.0000 24. (1.99999) CR ( 1) P 9 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 25. (1.99751) CR ( 2) P 9 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 26. (1.99938) CR ( 3) P 9 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 27. (1.99937) CR ( 4) P 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 28. (1.99977) CR ( 5) P 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 0.0000 0.0000 1.0000 -0.0010 0.0000 29. (1.99999) CR ( 1) P 11 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 30. (1.99751) CR ( 2) P 11 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 31. (1.99938) CR ( 3) P 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 32. (1.99936) CR ( 4) P 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 33. (1.99977) CR ( 5) P 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 0.0000 0.0000 1.0000 -0.0010 0.0000 34. (0.00345) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 -0.0117 0.4170 0.0253 -0.9085 0.0000 0.0000 35. (0.00325) RY*( 2) B 1 s( 2.89%)p33.61( 97.11%) 0.0000 0.0495 0.1626 -0.0091 -0.8956 -0.0042 -0.4110 0.0000 -0.0005 36. (0.00041) RY*( 3) B 1 s( 97.36%)p 0.03( 2.64%) 0.0000 -0.0088 0.9867 0.0016 0.1474 0.0008 0.0682 0.0000 0.0011 37. (0.00016) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0010 0.0000 0.0006 0.0000 0.0003 -0.0349 -0.9994 38. (0.00109) RY*( 1) H 2 s(100.00%) -0.0008 1.0000 39. (0.00345) RY*( 1) B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0278 0.9954 0.0026 -0.0918 0.0000 0.0000 40. (0.00326) RY*( 2) B 3 s( 2.90%)p33.54( 97.10%) 0.0000 0.0495 0.1628 0.0009 0.0905 0.0100 0.9812 0.0000 -0.0004 41. (0.00041) RY*( 3) B 3 s( 97.36%)p 0.03( 2.64%) 0.0000 -0.0088 0.9867 -0.0002 -0.0150 -0.0018 -0.1619 0.0000 0.0014 42. (0.00016) RY*( 4) B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 -0.0007 -0.0349 -0.9994 43. (0.00109) RY*( 1) H 4 s(100.00%) -0.0008 1.0000 44. (0.00345) RY*( 1) B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0005 0.0161 -0.5761 0.0227 -0.8169 0.0000 -0.0001 45. (0.00325) RY*( 2) B 5 s( 2.89%)p33.59( 97.11%) 0.0000 0.0495 0.1627 0.0082 0.8053 -0.0058 -0.5678 0.0000 -0.0005 46. (0.00041) RY*( 3) B 5 s( 97.36%)p 0.03( 2.64%) 0.0000 -0.0088 0.9867 -0.0014 -0.1324 0.0011 0.0940 0.0000 0.0012 47. (0.00016) RY*( 4) B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0011 0.0000 -0.0006 0.0000 0.0005 -0.0350 -0.9994 48. (0.00109) RY*( 1) H 6 s(100.00%) -0.0008 1.0000 49. (0.00340) RY*( 1) P 7 s( 22.01%)p 3.54( 77.99%) 0.0000 0.0000 0.0219 0.4686 0.0000 0.0015 -0.0813 0.0000 0.0164 -0.8792 0.0000 0.0000 -0.0005 50. (0.00095) RY*( 2) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0328 -0.9952 0.0000 -0.0030 0.0921 0.0000 0.0000 0.0001 51. (0.00041) RY*( 3) P 7 s( 78.05%)p 0.28( 21.95%) 0.0000 0.0000 -0.0125 0.8834 0.0000 -0.0001 0.0433 0.0000 -0.0015 0.4664 0.0000 0.0003 0.0087 52. (0.00024) RY*( 4) P 7 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 -0.0001 0.0074 0.0000 0.0000 0.0003 0.0000 0.0000 0.0045 0.0000 -0.0380 -0.9992 53. (0.00091) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 54. (0.00339) RY*( 1) P 9 s( 22.02%)p 3.54( 77.98%) 0.0000 0.0000 0.0219 0.4687 0.0000 0.0134 -0.7206 0.0000 -0.0095 0.5102 0.0000 0.0000 -0.0003 55. (0.00095) RY*( 2) P 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0190 -0.5773 0.0000 0.0269 -0.8159 0.0000 0.0000 0.0001 56. (0.00041) RY*( 3) P 9 s( 78.04%)p 0.28( 21.96%) 0.0000 0.0000 -0.0125 0.8833 0.0000 -0.0012 0.3828 0.0000 0.0008 -0.2702 0.0000 0.0001 0.0034 57. (0.00024) RY*( 4) P 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0011 0.0000 -0.0381 -0.9993 58. (0.00091) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 59. (0.00339) RY*( 1) P 11 s( 22.01%)p 3.54( 77.99%) 0.0000 0.0000 0.0219 0.4687 0.0000 -0.0149 0.8019 0.0000 -0.0069 0.3694 0.0000 0.0000 -0.0003 60. (0.00095) RY*( 2) P 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0138 0.4179 0.0000 0.0299 -0.9079 0.0000 0.0000 -0.0001 61. (0.00041) RY*( 3) P 11 s( 78.04%)p 0.28( 21.96%) 0.0000 0.0000 -0.0125 0.8833 0.0000 0.0013 -0.4258 0.0000 0.0006 -0.1955 0.0000 0.0001 0.0027 62. (0.00024) RY*( 4) P 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0006 0.0000 -0.0380 -0.9993 63. (0.00091) RY*( 1) H 12 s(100.00%) -0.0014 1.0000 64. (0.00476) BD*( 1) B 1 - H 2 ( 49.82%) 0.7058* B 1 s( 36.27%)p 1.76( 63.73%) 0.0003 -0.6023 -0.0003 -0.7248 -0.0202 -0.3338 -0.0093 -0.0008 0.0000 ( 50.18%) -0.7084* H 2 s(100.00%) -1.0000 -0.0008 65. (0.01010) BD*( 1) B 1 - P 7 ( 57.55%) 0.7586* B 1 s( 31.73%)p 2.15( 68.27%) -0.0002 0.5633 0.0004 -0.6827 0.0215 0.4639 0.0316 -0.0002 0.0000 ( 42.45%) -0.6515* P 7 s( 37.36%)p 1.68( 62.64%) 0.0000 0.0001 0.6113 0.0028 0.0002 0.6710 0.0241 -0.0001 -0.4189 0.0078 0.0000 -0.0004 0.0000 66. (0.01009) BD*( 1) B 1 - P 9 ( 57.55%) 0.7586* B 1 s( 31.75%)p 2.15( 68.25%) -0.0002 0.5635 0.0004 -0.0915 0.0380 -0.8202 -0.0043 -0.0002 0.0000 ( 42.45%) -0.6516* P 9 s( 37.37%)p 1.68( 62.63%) 0.0000 0.0001 0.6113 0.0028 0.0001 0.1182 0.0216 0.0002 0.7821 0.0133 0.0000 -0.0002 0.0000 67. (0.24968) BD*( 2) B 1 - P 9 ( 79.81%) 0.8934* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0000 -0.0008 0.0000 -0.0003 0.0000 0.9994 -0.0349 ( 20.19%) -0.4494* P 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0003 0.0000 0.0010 0.9993 -0.0381 68. (0.00476) BD*( 1) B 3 - H 4 ( 49.82%) 0.7058* B 3 s( 36.27%)p 1.76( 63.73%) 0.0003 -0.6022 -0.0003 0.0735 0.0020 0.7946 0.0221 -0.0003 0.0000 ( 50.18%) -0.7084* H 4 s(100.00%) -1.0000 -0.0008 69. (0.01009) BD*( 1) B 3 - P 9 ( 57.55%) 0.7586* B 3 s( 31.74%)p 2.15( 68.26%) -0.0002 0.5634 0.0004 0.7431 0.0166 0.3592 -0.0344 -0.0003 0.0000 ( 42.45%) -0.6515* P 9 s( 37.36%)p 1.68( 62.64%) 0.0000 0.0001 0.6112 0.0027 -0.0002 -0.6983 -0.0053 -0.0002 -0.3716 -0.0248 0.0000 -0.0003 0.0000 70. (0.01009) BD*( 1) B 3 - P 11 ( 57.55%) 0.7586* B 3 s( 31.74%)p 2.15( 68.26%) -0.0002 0.5634 0.0004 -0.6646 -0.0226 0.4893 -0.0307 -0.0004 0.0000 ( 42.45%) -0.6515* P 11 s( 37.36%)p 1.68( 62.64%) 0.0000 0.0001 0.6112 0.0027 0.0001 0.6183 0.0006 -0.0002 -0.4934 -0.0253 0.0000 -0.0004 0.0000 71. (0.24974) BD*( 2) B 3 - P 11 ( 79.81%) 0.8934* B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 0.0000 0.0006 0.0000 0.9994 -0.0349 ( 20.19%) -0.4493* P 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0002 0.0000 0.0010 0.9993 -0.0380 72. (0.00476) BD*( 1) B 5 - H 6 ( 49.82%) 0.7058* B 5 s( 36.27%)p 1.76( 63.73%) 0.0003 -0.6022 -0.0003 0.6513 0.0181 -0.4611 -0.0128 -0.0008 0.0000 ( 50.18%) -0.7084* H 6 s(100.00%) -1.0000 -0.0008 73. (0.01010) BD*( 1) B 5 - P 7 ( 57.55%) 0.7586* B 5 s( 31.73%)p 2.15( 68.27%) -0.0002 0.5633 0.0004 0.7562 -0.0153 0.3308 0.0350 -0.0003 0.0000 ( 42.45%) -0.6515* P 7 s( 37.36%)p 1.68( 62.64%) 0.0000 0.0001 0.6112 0.0028 -0.0002 -0.7364 -0.0223 0.0000 -0.2888 0.0121 0.0000 -0.0003 0.0000 74. (0.24977) BD*( 2) B 5 - P 7 ( 79.81%) 0.8934* B 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0000 0.0008 0.0000 -0.0004 0.0000 0.9994 -0.0350 ( 20.19%) -0.4493* P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0010 0.9993 -0.0380 75. (0.01009) BD*( 1) B 5 - P 11 ( 57.55%) 0.7586* B 5 s( 31.75%)p 2.15( 68.25%) -0.0002 0.5635 0.0005 -0.0606 -0.0381 -0.8230 0.0028 -0.0001 0.0000 ( 42.45%) -0.6516* P 11 s( 37.37%)p 1.68( 62.63%) 0.0000 0.0001 0.6113 0.0028 -0.0001 0.0272 -0.0188 0.0002 0.7905 0.0170 0.0000 -0.0002 0.0000 76. (0.02069) BD*( 1) P 7 - H 8 ( 45.25%) 0.6727* P 7 s( 25.21%)p 2.97( 74.79%) 0.0000 0.0004 -0.5021 0.0051 0.0000 -0.0796 -0.0024 0.0000 -0.8607 -0.0257 0.0000 0.0001 0.0000 ( 54.75%) -0.7400* H 8 s(100.00%) -1.0000 -0.0014 77. (0.02071) BD*( 1) P 9 - H 10 ( 45.25%) 0.6726* P 9 s( 25.21%)p 2.97( 74.79%) 0.0000 0.0004 -0.5021 0.0052 0.0000 -0.7056 -0.0211 0.0000 0.4994 0.0149 0.0000 -0.0005 0.0000 ( 54.75%) -0.7400* H 10 s(100.00%) -1.0000 -0.0014 78. (0.02071) BD*( 1) P 11 - H 12 ( 45.25%) 0.6726* P 11 s( 25.21%)p 2.97( 74.79%) 0.0000 0.0004 -0.5021 0.0052 0.0000 0.7852 0.0234 0.0000 0.3615 0.0108 0.0000 -0.0006 0.0000 ( 54.75%) -0.7400* H 12 s(100.00%) -1.0000 -0.0014 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 ======================================================================================== 2. BD ( 1) B 1 - P 7 90.0 146.7 90.0 143.2 3.6 90.0 329.4 2.7 3. BD ( 1) B 1 - P 9 90.0 262.7 90.0 266.3 3.6 90.0 80.0 2.7 4. BD ( 2) B 1 - P 9 90.0 262.7 180.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) B 3 - P 9 90.0 26.7 90.0 23.1 3.6 90.0 209.4 2.7 7. BD ( 1) B 3 - P 11 90.0 142.7 90.0 146.3 3.6 90.0 320.0 2.7 8. BD ( 2) B 3 - P 11 90.0 142.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 5 - P 7 90.0 22.7 90.0 26.3 3.6 90.0 200.0 2.7 11. BD ( 2) B 5 - P 7 90.0 22.7 180.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - P 11 90.0 266.7 90.0 263.1 3.6 90.0 89.4 2.7 67. BD*( 2) B 1 - P 9 90.0 262.7 180.0 0.0 90.0 0.0 0.0 90.0 71. BD*( 2) B 3 - P 11 90.0 142.7 0.0 0.0 90.0 0.0 0.0 90.0 74. BD*( 2) B 5 - P 7 90.0 22.7 180.0 0.0 90.0 0.0 0.0 90.0 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) B 1 - H 2 / 69. BD*( 1) B 3 - P 9 2.60 0.71 0.038 1. BD ( 1) B 1 - H 2 / 73. BD*( 1) B 5 - P 7 2.60 0.71 0.038 2. BD ( 1) B 1 - P 7 / 44. RY*( 1) B 5 1.38 1.11 0.035 2. BD ( 1) B 1 - P 7 / 54. RY*( 1) P 9 0.59 1.30 0.025 2. BD ( 1) B 1 - P 7 / 72. BD*( 1) B 5 - H 6 1.15 1.09 0.032 2. BD ( 1) B 1 - P 7 / 76. BD*( 1) P 7 - H 8 1.10 0.81 0.027 2. BD ( 1) B 1 - P 7 / 77. BD*( 1) P 9 - H 10 2.28 0.81 0.038 3. BD ( 1) B 1 - P 9 / 39. RY*( 1) B 3 1.38 1.11 0.035 3. BD ( 1) B 1 - P 9 / 49. RY*( 1) P 7 0.59 1.30 0.025 3. BD ( 1) B 1 - P 9 / 68. BD*( 1) B 3 - H 4 1.15 1.09 0.032 3. BD ( 1) B 1 - P 9 / 76. BD*( 1) P 7 - H 8 2.27 0.81 0.038 3. BD ( 1) B 1 - P 9 / 77. BD*( 1) P 9 - H 10 1.10 0.81 0.027 4. BD ( 2) B 1 - P 9 / 71. BD*( 2) B 3 - P 11 27.96 0.21 0.068 4. BD ( 2) B 1 - P 9 / 74. BD*( 2) B 5 - P 7 1.98 0.21 0.018 5. BD ( 1) B 3 - H 4 / 66. BD*( 1) B 1 - P 9 2.60 0.71 0.038 5. BD ( 1) B 3 - H 4 / 75. BD*( 1) B 5 - P 11 2.60 0.71 0.038 6. BD ( 1) B 3 - P 9 / 34. RY*( 1) B 1 1.38 1.11 0.035 6. BD ( 1) B 3 - P 9 / 59. RY*( 1) P 11 0.59 1.30 0.025 6. BD ( 1) B 3 - P 9 / 64. BD*( 1) B 1 - H 2 1.16 1.09 0.032 6. BD ( 1) B 3 - P 9 / 77. BD*( 1) P 9 - H 10 1.10 0.81 0.027 6. BD ( 1) B 3 - P 9 / 78. BD*( 1) P 11 - H 12 2.27 0.81 0.038 7. BD ( 1) B 3 - P 11 / 44. RY*( 1) B 5 1.38 1.11 0.035 7. BD ( 1) B 3 - P 11 / 54. RY*( 1) P 9 0.59 1.30 0.025 7. BD ( 1) B 3 - P 11 / 72. BD*( 1) B 5 - H 6 1.16 1.09 0.032 7. BD ( 1) B 3 - P 11 / 77. BD*( 1) P 9 - H 10 2.27 0.81 0.038 7. BD ( 1) B 3 - P 11 / 78. BD*( 1) P 11 - H 12 1.10 0.81 0.027 8. BD ( 2) B 3 - P 11 / 67. BD*( 2) B 1 - P 9 1.98 0.21 0.018 8. BD ( 2) B 3 - P 11 / 74. BD*( 2) B 5 - P 7 27.98 0.21 0.068 9. BD ( 1) B 5 - H 6 / 65. BD*( 1) B 1 - P 7 2.60 0.71 0.038 9. BD ( 1) B 5 - H 6 / 70. BD*( 1) B 3 - P 11 2.60 0.71 0.038 10. BD ( 1) B 5 - P 7 / 34. RY*( 1) B 1 1.38 1.11 0.035 10. BD ( 1) B 5 - P 7 / 59. RY*( 1) P 11 0.59 1.30 0.025 10. BD ( 1) B 5 - P 7 / 64. BD*( 1) B 1 - H 2 1.15 1.09 0.032 10. BD ( 1) B 5 - P 7 / 76. BD*( 1) P 7 - H 8 1.10 0.81 0.027 10. BD ( 1) B 5 - P 7 / 78. BD*( 1) P 11 - H 12 2.28 0.81 0.038 11. BD ( 2) B 5 - P 7 / 67. BD*( 2) B 1 - P 9 27.95 0.21 0.068 11. BD ( 2) B 5 - P 7 / 71. BD*( 2) B 3 - P 11 1.98 0.21 0.018 12. BD ( 1) B 5 - P 11 / 39. RY*( 1) B 3 1.38 1.11 0.035 12. BD ( 1) B 5 - P 11 / 49. RY*( 1) P 7 0.59 1.30 0.025 12. BD ( 1) B 5 - P 11 / 68. BD*( 1) B 3 - H 4 1.15 1.09 0.032 12. BD ( 1) B 5 - P 11 / 76. BD*( 1) P 7 - H 8 2.27 0.81 0.038 12. BD ( 1) B 5 - P 11 / 78. BD*( 1) P 11 - H 12 1.10 0.81 0.027 13. BD ( 1) P 7 - H 8 / 35. RY*( 2) B 1 0.64 1.19 0.025 13. BD ( 1) P 7 - H 8 / 45. RY*( 2) B 5 0.64 1.19 0.025 13. BD ( 1) P 7 - H 8 / 65. BD*( 1) B 1 - P 7 0.56 0.82 0.019 13. BD ( 1) P 7 - H 8 / 66. BD*( 1) B 1 - P 9 1.47 0.82 0.031 13. BD ( 1) P 7 - H 8 / 73. BD*( 1) B 5 - P 7 0.56 0.82 0.019 13. BD ( 1) P 7 - H 8 / 75. BD*( 1) B 5 - P 11 1.47 0.82 0.031 14. BD ( 1) P 9 - H 10 / 35. RY*( 2) B 1 0.64 1.19 0.025 14. BD ( 1) P 9 - H 10 / 40. RY*( 2) B 3 0.64 1.19 0.025 14. BD ( 1) P 9 - H 10 / 65. BD*( 1) B 1 - P 7 1.48 0.82 0.031 14. BD ( 1) P 9 - H 10 / 66. BD*( 1) B 1 - P 9 0.55 0.82 0.019 14. BD ( 1) P 9 - H 10 / 69. BD*( 1) B 3 - P 9 0.56 0.82 0.019 14. BD ( 1) P 9 - H 10 / 70. BD*( 1) B 3 - P 11 1.47 0.82 0.031 15. BD ( 1) P 11 - H 12 / 40. RY*( 2) B 3 0.64 1.19 0.025 15. BD ( 1) P 11 - H 12 / 45. RY*( 2) B 5 0.64 1.19 0.025 15. BD ( 1) P 11 - H 12 / 69. BD*( 1) B 3 - P 9 1.47 0.82 0.031 15. BD ( 1) P 11 - H 12 / 70. BD*( 1) B 3 - P 11 0.56 0.82 0.019 15. BD ( 1) P 11 - H 12 / 73. BD*( 1) B 5 - P 7 1.48 0.82 0.031 15. BD ( 1) P 11 - H 12 / 75. BD*( 1) B 5 - P 11 0.55 0.82 0.019 16. CR ( 1) B 1 / 35. RY*( 2) B 1 0.54 7.30 0.056 16. CR ( 1) B 1 / 38. RY*( 1) H 2 1.57 7.55 0.097 16. CR ( 1) B 1 / 49. RY*( 1) P 7 0.63 7.34 0.061 16. CR ( 1) B 1 / 50. RY*( 2) P 7 0.95 7.16 0.074 16. CR ( 1) B 1 / 54. RY*( 1) P 9 0.63 7.34 0.061 16. CR ( 1) B 1 / 55. RY*( 2) P 9 0.95 7.16 0.074 16. CR ( 1) B 1 / 69. BD*( 1) B 3 - P 9 0.57 6.92 0.056 16. CR ( 1) B 1 / 73. BD*( 1) B 5 - P 7 0.57 6.92 0.056 17. CR ( 1) B 3 / 40. RY*( 2) B 3 0.54 7.30 0.056 17. CR ( 1) B 3 / 43. RY*( 1) H 4 1.57 7.55 0.097 17. CR ( 1) B 3 / 54. RY*( 1) P 9 0.63 7.34 0.061 17. CR ( 1) B 3 / 55. RY*( 2) P 9 0.95 7.16 0.074 17. CR ( 1) B 3 / 59. RY*( 1) P 11 0.63 7.34 0.061 17. CR ( 1) B 3 / 60. RY*( 2) P 11 0.95 7.16 0.074 17. CR ( 1) B 3 / 66. BD*( 1) B 1 - P 9 0.57 6.92 0.056 17. CR ( 1) B 3 / 75. BD*( 1) B 5 - P 11 0.57 6.92 0.056 18. CR ( 1) B 5 / 45. RY*( 2) B 5 0.54 7.30 0.056 18. CR ( 1) B 5 / 48. RY*( 1) H 6 1.57 7.55 0.097 18. CR ( 1) B 5 / 49. RY*( 1) P 7 0.63 7.34 0.061 18. CR ( 1) B 5 / 50. RY*( 2) P 7 0.95 7.16 0.074 18. CR ( 1) B 5 / 59. RY*( 1) P 11 0.63 7.34 0.061 18. CR ( 1) B 5 / 60. RY*( 2) P 11 0.95 7.16 0.074 18. CR ( 1) B 5 / 65. BD*( 1) B 1 - P 7 0.57 6.92 0.056 18. CR ( 1) B 5 / 70. BD*( 1) B 3 - P 11 0.57 6.92 0.056 20. CR ( 2) P 7 / 34. RY*( 1) B 1 2.83 7.21 0.128 20. CR ( 2) P 7 / 35. RY*( 2) B 1 0.72 7.36 0.065 20. CR ( 2) P 7 / 44. RY*( 1) B 5 2.83 7.21 0.127 20. CR ( 2) P 7 / 45. RY*( 2) B 5 0.72 7.36 0.065 20. CR ( 2) P 7 / 53. RY*( 1) H 8 1.65 7.59 0.100 20. CR ( 2) P 7 / 76. BD*( 1) P 7 - H 8 1.92 6.91 0.103 21. CR ( 3) P 7 / 34. RY*( 1) B 1 0.55 5.17 0.048 21. CR ( 3) P 7 / 44. RY*( 1) B 5 0.56 5.17 0.048 22. CR ( 4) P 7 / 53. RY*( 1) H 8 1.19 5.55 0.073 25. CR ( 2) P 9 / 34. RY*( 1) B 1 2.84 7.21 0.128 25. CR ( 2) P 9 / 35. RY*( 2) B 1 0.71 7.36 0.065 25. CR ( 2) P 9 / 39. RY*( 1) B 3 2.84 7.21 0.128 25. CR ( 2) P 9 / 40. RY*( 2) B 3 0.72 7.36 0.065 25. CR ( 2) P 9 / 58. RY*( 1) H 10 1.65 7.59 0.100 25. CR ( 2) P 9 / 77. BD*( 1) P 9 - H 10 1.92 6.91 0.103 26. CR ( 3) P 9 / 58. RY*( 1) H 10 0.80 5.55 0.060 30. CR ( 2) P 11 / 39. RY*( 1) B 3 2.84 7.21 0.128 30. CR ( 2) P 11 / 40. RY*( 2) B 3 0.72 7.36 0.065 30. CR ( 2) P 11 / 44. RY*( 1) B 5 2.84 7.21 0.128 30. CR ( 2) P 11 / 45. RY*( 2) B 5 0.71 7.36 0.065 30. CR ( 2) P 11 / 63. RY*( 1) H 12 1.65 7.59 0.100 30. CR ( 2) P 11 / 78. BD*( 1) P 11 - H 12 1.92 6.91 0.103 31. CR ( 3) P 11 / 63. RY*( 1) H 12 0.99 5.55 0.066 67. BD*( 2) B 1 - P 9 / 37. RY*( 4) B 1 0.65 0.52 0.047 71. BD*( 2) B 3 - P 11 / 42. RY*( 4) B 3 0.65 0.52 0.047 74. BD*( 2) B 5 - P 7 / 47. RY*( 4) B 5 0.65 0.52 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3P3) 1. BD ( 1) B 1 - H 2 1.98395 -0.43829 69(v),73(v) 2. BD ( 1) B 1 - P 7 1.98640 -0.61288 77(v),44(v),72(v),76(g) 54(v) 3. BD ( 1) B 1 - P 9 1.98641 -0.61311 76(v),39(v),68(v),77(g) 49(v) 4. BD ( 2) B 1 - P 9 1.75012 -0.24224 71(v),74(v) 5. BD ( 1) B 3 - H 4 1.98396 -0.43830 66(v),75(v) 6. BD ( 1) B 3 - P 9 1.98641 -0.61298 78(v),34(v),64(v),77(g) 59(v) 7. BD ( 1) B 3 - P 11 1.98641 -0.61298 77(v),44(v),72(v),78(g) 54(v) 8. BD ( 2) B 3 - P 11 1.75006 -0.24222 74(v),67(v) 9. BD ( 1) B 5 - H 6 1.98395 -0.43829 70(v),65(v) 10. BD ( 1) B 5 - P 7 1.98640 -0.61287 78(v),34(v),64(v),76(g) 59(v) 11. BD ( 2) B 5 - P 7 1.75010 -0.24218 67(v),71(v) 12. BD ( 1) B 5 - P 11 1.98642 -0.61310 76(v),39(v),68(v),78(g) 49(v) 13. BD ( 1) P 7 - H 8 1.98898 -0.54565 75(v),66(v),45(v),35(v) 65(g),73(g) 14. BD ( 1) P 9 - H 10 1.98897 -0.54569 65(v),70(v),40(v),35(v) 69(g),66(g) 15. BD ( 1) P 11 - H 12 1.98897 -0.54568 73(v),69(v),40(v),45(v) 70(g),75(g) 16. CR ( 1) B 1 1.99850 -6.65169 38(v),55(v),50(v),54(v) 49(v),69(v),73(v),35(g) 17. CR ( 1) B 3 1.99850 -6.65173 43(v),55(v),60(v),54(v) 59(v),66(v),75(v),40(g) 18. CR ( 1) B 5 1.99850 -6.65168 48(v),60(v),50(v),59(v) 49(v),70(v),65(v),45(g) 19. CR ( 1) P 7 1.99999 -76.10259 20. CR ( 2) P 7 1.99752 -6.71007 34(v),44(v),76(g),53(v) 45(v),35(v) 21. CR ( 3) P 7 1.99936 -4.66882 44(v),34(v) 22. CR ( 4) P 7 1.99939 -4.67131 53(v) 23. CR ( 5) P 7 1.99977 -4.66825 24. CR ( 1) P 9 1.99999 -76.10245 25. CR ( 2) P 9 1.99751 -6.71017 34(v),39(v),77(g),58(v) 40(v),35(v) 26. CR ( 3) P 9 1.99938 -4.67051 58(v) 27. CR ( 4) P 9 1.99937 -4.66967 28. CR ( 5) P 9 1.99977 -4.66828 29. CR ( 1) P 11 1.99999 -76.10241 30. CR ( 2) P 11 1.99751 -6.71019 44(v),39(v),78(g),63(v) 40(v),45(v) 31. CR ( 3) P 11 1.99938 -4.67090 63(v) 32. CR ( 4) P 11 1.99936 -4.66925 33. CR ( 5) P 11 1.99977 -4.66827 34. RY*( 1) B 1 0.00345 0.49806 35. RY*( 2) B 1 0.00325 0.64550 36. RY*( 3) B 1 0.00041 0.87204 37. RY*( 4) B 1 0.00016 0.48811 38. RY*( 1) H 2 0.00109 0.90063 39. RY*( 1) B 3 0.00345 0.49811 40. RY*( 2) B 3 0.00326 0.64561 41. RY*( 3) B 3 0.00041 0.87197 42. RY*( 4) B 3 0.00016 0.48812 43. RY*( 1) H 4 0.00109 0.90061 44. RY*( 1) B 5 0.00345 0.49808 45. RY*( 2) B 5 0.00325 0.64553 46. RY*( 3) B 5 0.00041 0.87202 47. RY*( 4) B 5 0.00016 0.48813 48. RY*( 1) H 6 0.00109 0.90064 49. RY*( 1) P 7 0.00340 0.69053 50. RY*( 2) P 7 0.00095 0.50598 51. RY*( 3) P 7 0.00041 0.52513 52. RY*( 4) P 7 0.00024 0.48523 53. RY*( 1) H 8 0.00091 0.87925 54. RY*( 1) P 9 0.00339 0.69053 55. RY*( 2) P 9 0.00095 0.50588 56. RY*( 3) P 9 0.00041 0.52506 57. RY*( 4) P 9 0.00024 0.48518 58. RY*( 1) H 10 0.00091 0.87924 59. RY*( 1) P 11 0.00339 0.69055 60. RY*( 2) P 11 0.00095 0.50587 61. RY*( 3) P 11 0.00041 0.52508 62. RY*( 4) P 11 0.00024 0.48519 63. RY*( 1) H 12 0.00091 0.87926 64. BD*( 1) B 1 - H 2 0.00476 0.47388 65. BD*( 1) B 1 - P 7 0.01010 0.27164 66. BD*( 1) B 1 - P 9 0.01009 0.27196 67. BD*( 2) B 1 - P 9 0.24968 -0.03350 74(v),71(v),37(g) 68. BD*( 1) B 3 - H 4 0.00476 0.47387 69. BD*( 1) B 3 - P 9 0.01009 0.27175 70. BD*( 1) B 3 - P 11 0.01009 0.27175 71. BD*( 2) B 3 - P 11 0.24974 -0.03354 74(v),67(v),42(g) 72. BD*( 1) B 5 - H 6 0.00476 0.47391 73. BD*( 1) B 5 - P 7 0.01010 0.27164 74. BD*( 2) B 5 - P 7 0.24977 -0.03354 71(v),67(v),47(g) 75. BD*( 1) B 5 - P 11 0.01009 0.27196 76. BD*( 1) P 7 - H 8 0.02069 0.20046 77. BD*( 1) P 9 - H 10 0.02071 0.20048 78. BD*( 1) P 11 - H 12 0.02071 0.20046 ------------------------------- Total Lewis 65.07107 ( 98.5925%) Valence non-Lewis 0.88615 ( 1.3427%) Rydberg non-Lewis 0.04278 ( 0.0648%) ------------------------------- Total unit 1 66.00000 (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 --- -15.9869 -0.0037 -0.0023 -0.0011 1.3773 2.5531 Low frequencies --- 158.5262 161.5338 188.1089 Diagonal vibrational polarizability: 3.2776735 3.2743641 20.0820558 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 -- 158.5105 161.5325 188.0830 Red. masses -- 3.8302 3.8714 2.3800 Frc consts -- 0.0567 0.0595 0.0496 IR Inten -- 0.0395 0.4572 21.4264 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.08 0.00 0.00 0.33 0.00 0.00 0.12 2 1 0.00 0.00 -0.17 0.00 0.00 0.69 0.00 0.00 0.29 3 5 0.00 0.00 -0.23 0.00 0.00 -0.19 0.00 0.00 0.18 4 1 0.00 0.00 -0.48 0.00 0.00 -0.39 0.00 0.00 0.41 5 5 0.00 0.00 0.30 0.00 0.00 -0.06 0.00 0.00 0.18 6 1 0.00 0.00 0.60 0.00 0.00 -0.12 0.00 0.00 0.41 7 15 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.07 8 1 0.00 0.00 0.23 0.00 0.00 0.30 0.00 0.00 0.40 9 15 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.07 10 1 0.00 0.00 -0.35 0.00 0.00 0.15 0.00 0.00 0.41 11 15 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 -0.10 12 1 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 280.6652 280.9547 376.2862 Red. masses -- 10.7228 10.7526 1.1096 Frc consts -- 0.4977 0.5001 0.0926 IR Inten -- 3.7117 3.7310 0.0007 Atom AN X Y Z X Y Z X Y Z 1 5 -0.34 -0.13 0.00 0.08 0.12 0.00 0.00 0.00 -0.01 2 1 -0.29 -0.23 0.00 0.22 -0.19 0.00 0.00 0.00 -0.01 3 5 0.03 -0.29 0.00 -0.08 -0.25 0.00 0.00 0.00 -0.07 4 1 -0.21 -0.26 0.00 0.18 -0.27 0.00 0.00 0.00 -0.08 5 5 -0.02 0.11 0.00 0.32 -0.20 0.00 0.00 0.00 0.07 6 1 -0.22 -0.18 0.00 0.27 -0.26 0.00 0.00 0.00 0.09 7 15 -0.13 0.26 0.00 0.19 0.21 0.00 0.00 0.00 0.01 8 1 0.11 0.24 0.00 -0.08 0.23 0.00 0.00 0.00 -0.66 9 15 -0.07 -0.22 0.00 -0.30 0.15 0.00 0.00 0.00 -0.01 10 1 0.13 0.07 0.00 -0.25 0.21 0.00 0.00 0.00 0.73 11 15 0.32 0.07 0.00 -0.01 -0.24 0.00 0.00 0.00 0.00 12 1 0.27 0.17 0.00 -0.14 0.07 0.00 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 390.3094 433.1123 495.1453 Red. masses -- 1.1045 16.1779 1.3767 Frc consts -- 0.0991 1.7880 0.1989 IR Inten -- 0.0309 0.0000 22.5218 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.08 -0.02 -0.01 0.00 0.00 0.00 -0.10 2 1 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.01 3 5 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 -0.11 4 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 5 5 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.11 6 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 7 15 0.00 0.00 0.00 0.04 0.41 0.00 0.00 0.00 0.02 8 1 0.00 0.00 -0.48 0.04 0.40 0.01 0.00 0.00 0.54 9 15 0.00 0.00 0.00 0.34 -0.24 0.00 0.00 0.00 0.02 10 1 0.00 0.00 -0.38 0.33 -0.23 0.00 0.00 0.00 0.53 11 15 0.00 0.00 -0.02 -0.37 -0.17 0.00 0.00 0.00 0.02 12 1 0.00 0.00 0.78 -0.37 -0.17 -0.01 0.00 0.00 0.63 10 11 12 A A A Frequencies -- 627.2557 628.5370 658.7882 Red. masses -- 2.7960 2.8342 5.8849 Frc consts -- 0.6481 0.6597 1.5048 IR Inten -- 0.7674 0.7397 0.0001 Atom AN X Y Z X Y Z X Y Z 1 5 0.24 0.06 0.00 0.06 0.13 0.00 -0.36 -0.17 0.00 2 1 0.25 0.04 0.00 0.04 0.19 0.00 -0.37 -0.17 0.00 3 5 -0.04 0.22 0.00 -0.10 -0.14 0.00 0.04 0.40 0.00 4 1 -0.07 0.23 0.00 -0.15 -0.14 0.00 0.04 0.41 0.00 5 5 -0.04 -0.10 0.00 0.22 -0.14 0.00 0.33 -0.23 0.00 6 1 -0.08 -0.15 0.00 0.23 -0.14 0.00 0.34 -0.24 0.00 7 15 -0.05 0.05 0.00 -0.08 -0.03 0.00 0.00 -0.01 0.00 8 1 -0.38 0.09 0.00 -0.56 0.01 0.00 0.00 -0.02 0.00 9 15 -0.05 -0.08 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 10 1 -0.39 -0.57 0.00 0.09 0.02 0.00 -0.02 0.01 0.00 11 15 0.07 -0.02 0.00 -0.02 0.09 0.00 0.01 0.00 0.00 12 1 0.17 -0.23 0.00 -0.23 0.57 0.00 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 756.6065 766.5228 796.0327 Red. masses -- 1.1517 1.0457 1.7526 Frc consts -- 0.3884 0.3620 0.6543 IR Inten -- 16.8184 0.0142 14.8106 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.07 -0.02 0.03 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.54 -0.11 0.24 0.00 -0.01 0.02 0.00 3 5 0.00 0.00 -0.07 0.04 -0.01 0.00 0.16 -0.02 0.00 4 1 0.00 0.00 0.55 0.26 -0.03 0.00 0.58 -0.06 0.00 5 5 0.00 0.00 -0.07 -0.02 -0.03 0.00 0.10 0.15 0.00 6 1 0.00 0.00 0.56 -0.14 -0.20 0.00 0.37 0.53 0.00 7 15 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.01 0.00 8 1 0.00 0.00 -0.15 0.51 -0.05 0.00 -0.30 0.01 0.00 9 15 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.03 0.00 10 1 0.00 0.00 -0.15 -0.31 -0.43 0.00 -0.19 -0.24 0.00 11 15 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 12 1 0.00 0.00 -0.16 -0.21 0.46 0.00 -0.02 -0.04 0.00 16 17 18 A A A Frequencies -- 796.3379 805.3221 805.3861 Red. masses -- 1.7609 3.2675 1.3633 Frc consts -- 0.6579 1.2485 0.5210 IR Inten -- 14.8279 0.0134 0.0013 Atom AN X Y Z X Y Z X Y Z 1 5 -0.08 0.18 0.00 -0.08 0.18 0.02 0.02 -0.04 0.02 2 1 -0.29 0.63 0.00 -0.15 0.33 -0.09 0.03 -0.07 -0.14 3 5 -0.11 0.01 0.00 0.20 -0.02 0.05 -0.04 0.00 0.10 4 1 -0.39 0.04 0.00 0.36 -0.03 -0.28 -0.07 0.01 -0.61 5 5 0.05 0.08 0.00 -0.11 -0.15 -0.06 0.02 0.03 -0.12 6 1 0.19 0.27 0.00 -0.18 -0.26 0.37 0.04 0.05 0.74 7 15 0.03 -0.03 0.00 0.11 -0.01 0.00 -0.02 0.00 0.01 8 1 0.17 -0.04 0.00 -0.30 0.03 -0.01 0.06 -0.01 -0.03 9 15 0.01 -0.03 0.00 -0.06 -0.09 0.00 0.01 0.02 -0.01 10 1 -0.07 -0.14 0.00 0.17 0.24 0.02 -0.03 -0.05 0.04 11 15 0.02 -0.05 0.00 -0.05 0.10 0.00 0.01 -0.02 0.00 12 1 0.15 -0.32 0.00 0.12 -0.27 0.00 -0.02 0.05 -0.01 19 20 21 A A A Frequencies -- 806.2501 911.4317 914.4652 Red. masses -- 1.2823 1.5318 1.5144 Frc consts -- 0.4911 0.7497 0.7462 IR Inten -- 0.0008 0.4819 0.5203 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.13 -0.10 -0.06 0.00 -0.05 0.02 0.00 2 1 0.00 0.01 0.80 -0.10 -0.09 0.00 -0.07 0.05 0.00 3 5 0.00 0.00 0.09 -0.03 -0.09 0.00 -0.02 0.08 0.00 4 1 0.00 0.00 -0.51 -0.07 -0.09 0.00 -0.04 0.09 0.00 5 5 0.00 0.00 0.05 -0.04 -0.02 0.00 -0.09 0.07 0.00 6 1 0.00 0.00 -0.27 -0.06 -0.04 0.00 -0.10 0.08 0.00 7 15 0.00 0.00 0.01 0.05 0.00 0.00 0.06 -0.01 0.00 8 1 0.00 0.00 -0.03 -0.52 0.05 0.00 -0.59 0.05 0.00 9 15 0.00 0.00 0.00 0.05 0.06 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 -0.02 -0.44 -0.63 0.00 0.09 0.11 0.00 11 15 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 -0.07 0.00 12 1 0.00 0.00 0.04 0.11 -0.24 0.00 -0.31 0.68 0.00 22 23 24 A A A Frequencies -- 957.4401 1063.6933 1064.0587 Red. masses -- 1.3779 1.7409 1.7400 Frc consts -- 0.7442 1.1606 1.1607 IR Inten -- 0.0006 36.1734 36.1358 Atom AN X Y Z X Y Z X Y Z 1 5 0.05 -0.10 0.00 0.04 -0.06 0.00 -0.08 0.18 0.00 2 1 -0.23 0.49 0.00 -0.10 0.25 0.00 0.31 -0.66 0.00 3 5 -0.11 0.01 0.00 0.21 -0.02 0.00 -0.03 0.02 0.00 4 1 0.53 -0.05 0.00 -0.76 0.07 0.00 0.14 0.00 0.00 5 5 0.06 0.09 0.00 0.09 0.10 0.00 0.08 0.14 0.00 6 1 -0.31 -0.44 0.00 -0.28 -0.41 0.00 -0.35 -0.48 0.00 7 15 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.00 8 1 -0.19 0.02 0.00 -0.12 0.00 0.00 0.02 -0.04 0.00 9 15 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 -0.02 0.00 10 1 0.10 0.14 0.00 -0.07 -0.05 0.00 -0.03 -0.09 0.00 11 15 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.02 0.00 12 1 0.08 -0.18 0.00 -0.05 0.02 0.00 0.04 -0.11 0.00 25 26 27 A A A Frequencies -- 2443.2611 2444.9955 2452.4134 Red. masses -- 1.0390 1.0392 1.0391 Frc consts -- 3.6545 3.6601 3.6822 IR Inten -- 19.2374 24.8070 23.5954 Atom AN X Y Z X Y Z X Y Z 1 5 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 -0.02 -0.01 0.00 -0.02 -0.01 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 8 1 0.01 0.12 0.00 0.09 0.99 0.00 0.00 -0.03 0.00 9 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 10 1 0.02 -0.01 0.00 0.02 -0.02 0.00 0.82 -0.58 0.00 11 15 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.90 -0.41 0.00 0.11 0.05 0.00 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 2744.0720 2744.8209 2746.9383 Red. masses -- 1.0948 1.0948 1.0952 Frc consts -- 4.8571 4.8597 4.8689 IR Inten -- 80.9441 82.4424 2.8644 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 -0.01 0.00 -0.06 -0.03 0.00 -0.06 -0.03 0.00 2 1 0.21 0.10 0.00 0.62 0.29 0.00 0.62 0.29 0.00 3 5 0.00 0.04 0.00 -0.01 -0.07 0.00 0.01 0.05 0.00 4 1 -0.04 -0.38 0.00 0.07 0.71 0.00 -0.05 -0.58 0.00 5 5 -0.07 0.05 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 6 1 0.73 -0.51 0.00 0.10 -0.07 0.00 -0.35 0.25 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 9 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 15 and mass 30.97376 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 15 and mass 30.97376 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 131.99616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 862.48337 862.764741725.24805 X 0.99998 0.00560 0.00000 Y -0.00560 0.99998 0.00000 Z 0.00000 0.00000 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) 0.10042 0.10039 0.05020 Rotational constants (GHZ): 2.09249 2.09181 1.04608 Zero-point vibrational energy 183622.2 (Joules/Mol) 43.88675 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 228.06 232.41 270.61 403.81 404.23 (Kelvin) 541.39 561.57 623.15 712.40 902.48 904.32 947.85 1088.59 1102.85 1145.31 1145.75 1158.68 1158.77 1160.01 1311.35 1315.71 1377.54 1530.42 1530.94 3515.30 3517.80 3528.47 3948.10 3949.18 3952.23 Zero-point correction= 0.069938 (Hartree/Particle) Thermal correction to Energy= 0.077845 Thermal correction to Enthalpy= 0.078789 Thermal correction to Gibbs Free Energy= 0.037756 Sum of electronic and zero-point Energies= -1096.551819 Sum of electronic and thermal Energies= -1096.543912 Sum of electronic and thermal Enthalpies= -1096.542968 Sum of electronic and thermal Free Energies= -1096.584001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.848 30.241 86.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.546 Rotational 0.889 2.981 28.642 Vibrational 47.071 24.279 17.175 Vibration 1 0.621 1.893 2.567 Vibration 2 0.622 1.890 2.532 Vibration 3 0.633 1.856 2.247 Vibration 4 0.680 1.709 1.530 Vibration 5 0.681 1.709 1.528 Vibration 6 0.747 1.521 1.054 Vibration 7 0.758 1.491 0.999 Vibration 8 0.794 1.398 0.849 Vibration 9 0.851 1.261 0.670 Q Log10(Q) Ln(Q) Total Bot 0.430238D-17 -17.366291 -39.987363 Total V=0 0.635157D+15 14.802881 34.084894 Vib (Bot) 0.177958D-30 -30.749682 -70.803760 Vib (Bot) 1 0.127599D+01 0.105847 0.243722 Vib (Bot) 2 0.125096D+01 0.097242 0.223908 Vib (Bot) 3 0.106485D+01 0.027286 0.062829 Vib (Bot) 4 0.684781D+00 -0.164448 -0.378656 Vib (Bot) 5 0.683971D+00 -0.164962 -0.379840 Vib (Bot) 6 0.481744D+00 -0.317184 -0.730342 Vib (Bot) 7 0.459869D+00 -0.337365 -0.776813 Vib (Bot) 8 0.401316D+00 -0.396513 -0.913006 Vib (Bot) 9 0.333357D+00 -0.477091 -1.098543 Vib (V=0) 0.262718D+02 1.419490 3.268497 Vib (V=0) 1 0.187046D+01 0.271948 0.626182 Vib (V=0) 2 0.184718D+01 0.266509 0.613659 Vib (V=0) 3 0.167639D+01 0.224375 0.516643 Vib (V=0) 4 0.134789D+01 0.129656 0.298544 Vib (V=0) 5 0.134724D+01 0.129445 0.298058 Vib (V=0) 6 0.119432D+01 0.077120 0.177575 Vib (V=0) 7 0.117932D+01 0.071633 0.164941 Vib (V=0) 8 0.114114D+01 0.057337 0.132024 Vib (V=0) 9 0.110094D+01 0.041763 0.096163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596070D+08 7.775297 17.903283 Rotational 0.405596D+06 5.608094 12.913113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000032639 0.000171721 0.000102738 2 1 -0.000001007 -0.000028371 -0.000061925 3 5 -0.000008120 -0.000030899 0.000006983 4 1 -0.000000174 0.000003400 -0.000002353 5 5 0.000066537 0.000108053 0.000101923 6 1 -0.000019730 -0.000012998 -0.000062116 7 15 -0.000013495 -0.000067289 -0.000048084 8 1 -0.000008486 -0.000026241 0.000012344 9 15 -0.000022546 -0.000031657 -0.000023555 10 1 -0.000002033 -0.000030543 -0.000002528 11 15 0.000012461 -0.000048844 -0.000018005 12 1 0.000029231 -0.000006331 -0.000005422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171721 RMS 0.000050683 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 --- 0.00443 0.00646 0.00653 0.00884 0.00963 Eigenvalues --- 0.01546 0.02064 0.02086 0.02347 0.03164 Eigenvalues --- 0.03173 0.04307 0.04308 0.07949 0.08360 Eigenvalues --- 0.08976 0.09078 0.09094 0.09137 0.19803 Eigenvalues --- 0.19837 0.37918 0.37934 0.41233 0.53536 Eigenvalues --- 0.53652 0.55212 0.63052 0.66551 0.66597 Angle between quadratic step and forces= 62.81 degrees. Linear search not attempted -- first point. TrRot= 0.000023 0.000084 0.000438 0.000002 0.000013 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.24165 -0.00003 0.00000 -0.00008 -0.00007 3.24158 Y1 1.49101 0.00017 0.00000 0.00054 0.00064 1.49165 Z1 -0.00049 0.00010 0.00000 0.00068 0.00107 0.00058 X2 5.27427 0.00000 0.00000 0.00024 0.00025 5.27452 Y2 2.42739 -0.00003 0.00000 -0.00030 -0.00019 2.42720 Z2 0.00287 -0.00006 0.00000 -0.00273 -0.00236 0.00051 X3 -0.32905 -0.00001 0.00000 -0.00002 0.00002 -0.32903 Y3 -3.55234 -0.00003 0.00000 -0.00020 -0.00012 -3.55247 Z3 -0.00007 0.00001 0.00000 0.00037 0.00082 0.00075 X4 -0.53545 0.00000 0.00000 -0.00010 -0.00004 -0.53549 Y4 -5.78075 0.00000 0.00000 -0.00018 -0.00009 -5.78085 Z4 0.00077 0.00000 0.00000 -0.00043 0.00001 0.00078 X5 -2.91254 0.00007 0.00000 0.00020 0.00021 -2.91233 Y5 2.06096 0.00011 0.00000 0.00032 0.00039 2.06135 Z5 -0.00032 0.00010 0.00000 0.00060 0.00108 0.00076 X6 -4.73853 -0.00002 0.00000 -0.00022 -0.00022 -4.73875 Y6 3.35477 -0.00001 0.00000 -0.00022 -0.00016 3.35461 Z6 0.00325 -0.00006 0.00000 -0.00296 -0.00246 0.00080 X7 0.31600 -0.00001 0.00000 -0.00004 -0.00003 0.31597 Y7 3.41120 -0.00007 0.00000 0.00000 0.00009 3.41128 Z7 -0.00001 -0.00005 0.00000 0.00022 0.00065 0.00065 X8 0.56169 -0.00001 0.00000 -0.00026 -0.00026 0.56143 Y8 6.06560 -0.00003 0.00000 -0.00009 0.00000 6.06560 Z8 -0.00082 0.00001 0.00000 0.00100 0.00143 0.00061 X9 2.79662 -0.00002 0.00000 -0.00017 -0.00014 2.79649 Y9 -1.97920 -0.00003 0.00000 0.00005 0.00015 -1.97906 Z9 -0.00009 -0.00002 0.00000 0.00033 0.00073 0.00063 X10 4.97244 0.00000 0.00000 -0.00060 -0.00056 4.97189 Y10 -3.51919 -0.00003 0.00000 -0.00069 -0.00059 -3.51977 Z10 0.00155 0.00000 0.00000 -0.00134 -0.00097 0.00058 X11 -3.11265 0.00001 0.00000 0.00027 0.00030 -3.11236 Y11 -1.43197 -0.00005 0.00000 0.00002 0.00009 -1.43188 Z11 -0.00024 -0.00002 0.00000 0.00057 0.00105 0.00081 X12 -5.53429 0.00003 0.00000 0.00050 0.00053 -5.53376 Y12 -2.54629 -0.00001 0.00000 -0.00026 -0.00020 -2.54649 Z12 0.00194 -0.00001 0.00000 -0.00156 -0.00105 0.00089 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 06 14:24:07 2010.