Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\zy1416\Desktop\2nd Year Inorganic Computational Lab\zy 1416_nh3bh3_opt_631g_dp_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- NH3BH3 frequency analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 -0.94725 -0.08164 H -1.09679 0.40292 0.86116 H -1.0968 0.54433 -0.77952 H 1.24175 1.16666 0.10054 H 1.24175 -0.6704 0.96009 H 1.24175 -0.49626 -1.06063 B 0.9368 0. 0. N -0.73127 0. 0. 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 1 0 -1.096802 -0.947246 -0.081640 2 1 0 -1.096793 0.402923 0.861161 3 1 0 -1.096795 0.544328 -0.779520 4 1 0 1.241745 1.166663 0.100544 5 1 0 1.241752 -0.670403 0.960085 6 1 0 1.241753 -0.496255 -1.060629 7 5 0 0.936801 -0.000001 0.000000 8 7 0 -0.731267 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575008 2.574997 3.157626 2.028207 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 B 2.244878 2.244872 2.244874 1.210043 1.210040 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294343 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.130698 -0.994734 -1.048969 2 1 0 -0.877256 0.305829 -1.115253 3 1 0 0.754499 0.527547 -1.122198 4 1 0 -0.160703 1.219800 1.182964 5 1 0 -0.929005 -0.655085 1.273171 6 1 0 1.080715 -0.382021 1.264622 7 5 0 -0.002261 0.045940 0.935671 8 7 0 0.001765 -0.035863 -0.730385 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684562 17.4992523 17.4992488 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349516906 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246899979 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 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=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.23D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.88D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.31D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 -0.27323 -0.02085 2 2S -0.00040 0.00134 0.01201 -0.15414 -0.01176 3 3PX 0.00001 -0.00002 -0.00250 0.00035 0.01212 4 3PY -0.00008 0.00014 0.01853 -0.00967 0.00091 5 3PZ -0.00003 0.00022 0.00437 -0.00605 -0.00051 6 2 H 1S 0.00022 0.00012 0.13830 0.15467 -0.22620 7 2S -0.00040 0.00134 0.01201 0.08726 -0.12761 8 3PX -0.00007 0.00012 0.01707 0.00868 -0.00453 9 3PY 0.00003 -0.00004 -0.00672 0.00747 0.00901 10 3PZ -0.00003 0.00023 0.00566 0.00335 -0.00586 11 3 H 1S 0.00022 0.00012 0.13830 0.11856 0.24705 12 2S -0.00040 0.00134 0.01201 0.06688 0.13937 13 3PX 0.00006 -0.00010 -0.01461 -0.00992 -0.00346 14 3PY 0.00005 -0.00007 -0.01103 0.00633 -0.00903 15 3PZ -0.00003 0.00023 0.00579 0.00250 0.00634 16 4 H 1S 0.00004 -0.00063 0.00783 0.02013 0.00154 17 2S 0.00008 0.00507 0.00792 0.01929 0.00147 18 3PX 0.00000 0.00004 0.00018 -0.00001 0.00090 19 3PY -0.00001 -0.00030 -0.00137 -0.00048 0.00009 20 3PZ 0.00002 -0.00008 -0.00077 -0.00057 -0.00005 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00873 -0.01820 22 2S 0.00008 0.00507 0.00792 -0.00837 -0.01744 23 3PX 0.00001 0.00023 0.00106 -0.00065 -0.00008 24 3PY 0.00001 0.00018 0.00078 0.00054 -0.00053 25 3PZ 0.00002 -0.00010 -0.00087 0.00023 0.00056 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01139 0.01666 27 2S 0.00008 0.00507 0.00792 -0.01092 0.01597 28 3PX -0.00001 -0.00027 -0.00124 0.00052 -0.00014 29 3PY 0.00001 0.00011 0.00047 0.00062 0.00059 30 3PZ 0.00002 -0.00010 -0.00086 0.00031 -0.00052 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00010 -0.00994 0.04636 34 2PY -0.00001 -0.00007 -0.00204 0.04630 0.00994 35 2PZ -0.00021 -0.00146 -0.04147 -0.00230 -0.00038 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00038 -0.00177 38 3PY 0.00001 0.00007 0.00046 -0.00176 -0.00038 39 3PZ 0.00024 0.00134 0.00933 0.00009 0.00001 40 4XX 0.00000 -0.00921 -0.00343 -0.00078 0.00018 41 4YY 0.00000 -0.00921 -0.00339 0.00016 -0.00028 42 4ZZ 0.00046 -0.00924 0.01340 0.00061 0.00010 43 4XY 0.00000 0.00000 0.00000 -0.00008 -0.00124 44 4XZ 0.00000 0.00000 -0.00005 0.00153 -0.00708 45 4YZ 0.00003 0.00000 0.00095 -0.00715 -0.00152 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00015 -0.10376 0.48383 49 2PY -0.00004 -0.00002 -0.00314 0.48323 0.10369 50 2PZ -0.00085 -0.00036 -0.06386 -0.02397 -0.00392 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00005 -0.05307 0.24747 53 3PY 0.00002 0.00008 -0.00102 0.24717 0.05304 54 3PZ 0.00033 0.00170 -0.02083 -0.01226 -0.00201 55 4XX -0.00828 -0.00020 -0.00880 0.01218 -0.00232 56 4YY -0.00828 -0.00020 -0.00879 -0.01378 0.00205 57 4ZZ -0.00847 -0.00058 -0.00782 0.00160 0.00027 58 4XY 0.00000 0.00000 0.00000 0.00301 0.01314 59 4XZ 0.00000 0.00000 0.00000 0.00397 -0.01969 60 4YZ -0.00001 -0.00002 0.00006 -0.01823 -0.00417 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 -0.00986 0.06551 -0.06482 2 2S -0.03295 -0.06123 -0.01037 0.06895 -0.84307 3 3PX 0.00080 0.00037 -0.00167 -0.00039 -0.00161 4 3PY -0.00566 -0.00242 -0.00037 0.00093 0.01190 5 3PZ 0.00848 0.01008 0.00035 -0.00228 0.00183 6 2 H 1S -0.06601 -0.04112 0.06166 -0.02422 -0.06482 7 2S -0.03295 -0.06123 0.06489 -0.02549 -0.84307 8 3PX -0.00569 -0.00274 0.00071 -0.00098 0.01101 9 3PY 0.00272 0.00160 -0.00107 -0.00129 -0.00438 10 3PZ 0.00806 0.00988 -0.00205 0.00089 0.00266 11 3 H 1S -0.06601 -0.04112 -0.05181 -0.04129 -0.06482 12 2S -0.03295 -0.06123 -0.05452 -0.04345 -0.84304 13 3PX 0.00482 0.00230 0.00002 0.00136 -0.00942 14 3PY 0.00415 0.00228 0.00146 -0.00058 -0.00716 15 3PZ 0.00801 0.00986 0.00170 0.00144 0.00275 16 4 H 1S 0.10019 -0.13724 -0.04044 0.26884 0.01760 17 2S 0.07595 -0.14668 -0.04732 0.31457 -0.10497 18 3PX 0.00099 -0.00080 0.00520 0.00155 0.00021 19 3PY -0.00739 0.00589 0.00158 -0.00560 -0.00143 20 3PZ -0.00259 -0.00095 0.00067 -0.00462 0.00467 21 5 H 1S 0.10019 -0.13724 -0.21260 -0.16945 0.01760 22 2S 0.07595 -0.14668 -0.24876 -0.19826 -0.10497 23 3PX 0.00579 -0.00473 -0.00139 -0.00536 0.00131 24 3PY 0.00433 -0.00369 -0.00515 0.00137 0.00125 25 3PZ -0.00316 -0.00048 0.00413 0.00301 0.00454 26 6 H 1S 0.10019 -0.13724 0.25305 -0.09940 0.01760 27 2S 0.07595 -0.14668 0.29608 -0.11630 -0.10497 28 3PX -0.00676 0.00554 -0.00405 0.00380 -0.00155 29 3PY 0.00262 -0.00230 0.00357 0.00398 0.00086 30 3PZ -0.00310 -0.00053 -0.00480 0.00163 0.00456 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX 0.00018 0.00057 0.37431 0.00533 -0.00028 34 2PY -0.00363 -0.01152 -0.00527 0.37386 0.00579 35 2PZ -0.07398 -0.23465 0.00116 -0.01834 0.11797 36 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 37 3PX 0.00003 0.00012 0.15727 0.00224 -0.00054 38 3PY -0.00062 -0.00245 -0.00222 0.15708 0.01097 39 3PZ -0.01270 -0.04990 0.00049 -0.00771 0.22341 40 4XX -0.00312 -0.01772 0.00853 -0.01917 -0.00123 41 4YY -0.00309 -0.01760 -0.00854 0.01963 -0.00124 42 4ZZ 0.01025 0.03152 0.00002 -0.00046 -0.00568 43 4XY 0.00000 -0.00001 -0.02182 -0.00987 0.00000 44 4XZ -0.00004 -0.00014 0.00707 0.00052 0.00001 45 4YZ 0.00076 0.00279 0.00035 0.00483 -0.00025 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX -0.00094 -0.00092 -0.07188 -0.00102 0.00038 49 2PY 0.01917 0.01864 0.00101 -0.07179 -0.00787 50 2PZ 0.39067 0.37961 -0.00022 0.00352 -0.16032 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX -0.00059 -0.00062 -0.02332 -0.00033 0.00071 53 3PY 0.01208 0.01255 0.00033 -0.02329 -0.01478 54 3PZ 0.24621 0.25573 -0.00007 0.00114 -0.30097 55 4XX -0.00144 0.00034 0.00219 -0.00506 -0.04114 56 4YY -0.00143 0.00031 -0.00227 0.00639 -0.04111 57 4ZZ 0.00290 -0.01052 0.00008 -0.00133 -0.02856 58 4XY 0.00000 0.00000 -0.00506 -0.00263 0.00000 59 4XZ -0.00001 0.00003 0.01614 0.00034 -0.00003 60 4YZ 0.00025 -0.00062 -0.00011 0.01549 0.00071 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.04870 0.12994 0.04232 -0.04751 0.02651 2 2S -0.55164 1.47185 0.43321 -0.09022 0.05034 3 3PX 0.00735 0.00344 0.00027 -0.00084 -0.00115 4 3PY 0.00274 -0.00416 -0.00184 0.00155 -0.00109 5 3PZ 0.00189 -0.00515 0.00409 0.01608 -0.00896 6 2 H 1S 0.13688 -0.02279 0.04232 0.04671 0.02789 7 2S 1.55048 -0.25821 0.43321 0.08871 0.05296 8 3PX -0.00370 0.00375 -0.00191 -0.00047 -0.00091 9 3PY 0.00269 0.00720 0.00097 0.00022 -0.00140 10 3PZ -0.00579 0.00060 0.00394 -0.01590 -0.00942 11 3 H 1S -0.08818 -0.10715 0.04232 0.00079 -0.05440 12 2S -0.99886 -1.21366 0.43321 0.00149 -0.10331 13 3PX 0.00152 -0.00601 0.00161 -0.00086 -0.00084 14 3PY -0.00660 0.00213 0.00145 0.00112 0.00032 15 3PZ 0.00396 0.00430 0.00393 -0.00033 0.01848 16 4 H 1S 0.00256 -0.00683 -0.04528 0.09098 -0.05077 17 2S -0.00957 0.02551 -0.31437 1.65437 -0.92310 18 3PX -0.00202 -0.00069 0.00049 0.00832 0.01492 19 3PY -0.00007 -0.00065 -0.00322 0.00117 0.00200 20 3PZ 0.00126 -0.00333 0.01339 0.00011 -0.00015 21 5 H 1S 0.00464 0.00563 -0.04528 -0.00152 0.10418 22 2S -0.01732 -0.02105 -0.31440 -0.02770 1.89423 23 3PX -0.00123 0.00058 0.00306 0.01055 0.00012 24 3PY 0.00126 -0.00114 0.00304 -0.01362 -0.00022 25 3PZ 0.00221 0.00283 0.01309 0.00069 0.00018 26 6 H 1S -0.00720 0.00120 -0.04528 -0.08945 -0.05341 27 2S 0.02690 -0.00447 -0.31447 -1.62655 -0.97116 28 3PX -0.00050 -0.00074 -0.00365 -0.00338 0.00559 29 3PY -0.00035 -0.00196 0.00213 -0.00817 0.01369 30 3PZ -0.00352 0.00068 0.01312 0.00024 -0.00075 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02363 0.00000 0.00000 33 2PX 0.03164 0.00719 -0.00086 0.18182 0.24216 34 2PY -0.00718 0.03160 0.01770 -0.24185 0.18163 35 2PZ 0.00043 -0.00153 0.36052 0.01230 -0.00834 36 3S 0.00000 0.00001 -0.16980 -0.00008 0.00004 37 3PX -0.13698 -0.03114 -0.00325 1.13688 1.51414 38 3PY 0.03109 -0.13681 0.06679 -1.51218 1.13570 39 3PZ -0.00185 0.00664 1.36111 0.07698 -0.05212 40 4XX 0.00246 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0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13199 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20242 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48855 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12951 54 3PZ 0.00000 0.00000 0.00000 0.25322 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00066 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00004 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00078 57 4ZZ 0.00007 0.00051 58 4XY 0.00000 0.00000 0.00043 59 4XZ 0.00000 0.00000 0.00000 0.00133 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00433 4 3PY 0.01331 5 3PZ 0.00633 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01192 9 3PY 0.00537 10 3PZ 0.00668 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.00985 14 3PY 0.00740 15 3PZ 0.00672 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00112 19 3PY 0.00369 20 3PZ 0.00079 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00268 24 3PY 0.00196 25 3PZ 0.00097 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00326 29 3PY 0.00140 30 3PZ 0.00095 31 7 B 1S 1.99158 32 2S 0.51484 33 2PX 0.60232 34 2PY 0.60163 35 2PZ 0.31599 36 3S 0.33515 37 3PX 0.25533 38 3PY 0.25482 39 3PZ 0.04324 40 4XX 0.01261 41 4YY 0.01287 42 4ZZ 0.00896 43 4XY 0.00924 44 4XZ 0.00316 45 4YZ 0.00262 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80905 50 2PZ 0.92276 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43290 54 3PZ 0.57253 55 4XX -0.01100 56 4YY -0.01044 57 4ZZ -0.01306 58 4XY 0.00408 59 4XZ 0.00865 60 4YZ 0.00752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418970 -0.021358 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418972 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021358 0.418969 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766706 -0.020038 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766707 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020037 0.766710 7 B -0.017535 -0.017535 -0.017535 0.417344 0.417344 0.417343 8 N 0.338484 0.338485 0.338484 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338485 3 H -0.017535 0.338484 4 H 0.417344 -0.027546 5 H 0.417344 -0.027546 6 H 0.417343 -0.027546 7 B 3.582103 0.182850 8 N 0.182850 6.475921 Mulliken charges: 1 1 H 0.302274 2 H 0.302272 3 H 0.302275 4 H -0.116951 5 H -0.116952 6 H -0.116955 7 B 0.035622 8 N -0.591585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315236 8 N 0.315236 APT charges: 1 1 H 0.180592 2 H 0.180598 3 H 0.180592 4 H -0.235416 5 H -0.235378 6 H -0.235380 7 B 0.527718 8 N -0.363326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178456 8 N 0.178456 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0134 Y= -0.2729 Z= -5.5584 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5764 ZZ= -16.1069 XY= 0.0001 XZ= 0.0013 YZ= -0.0261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1764 ZZ= -0.3541 XY= 0.0001 XZ= 0.0013 YZ= -0.0261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5689 YYY= -2.6496 ZZZ= -18.3854 XYY= 0.6460 XXY= 1.0633 XXZ= -8.1721 XZZ= 0.0065 YZZ= -0.1111 YYZ= -8.0116 XYZ= -0.0279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2997 YYYY= -34.3299 ZZZZ= -106.5489 XXXY= 0.0247 XXXZ= 0.3960 YYYX= -0.0428 YYYZ= -1.0648 ZZZX= 0.0854 ZZZY= -1.7654 XXYY= -11.5303 XXZZ= -23.4222 YYZZ= -23.5947 XXYZ= -1.3096 YYXZ= -0.2778 ZZXY= 0.0282 N-N= 4.043495169062D+01 E-N=-2.729564737392D+02 KE= 8.236638228388D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347936 5 O -0.547839 1.347937 6 O -0.503767 1.216536 7 O -0.346818 1.213975 8 O -0.266991 0.723204 9 O -0.266991 0.723204 10 V 0.028116 1.063502 11 V 0.105802 1.056158 12 V 0.105804 1.056161 13 V 0.185677 1.078851 14 V 0.220632 0.666547 15 V 0.220632 0.666548 16 V 0.249556 1.207390 17 V 0.455001 1.389709 18 V 0.455003 1.389710 19 V 0.478555 1.641493 20 V 0.652939 1.724204 21 V 0.652940 1.724202 22 V 0.668619 2.060970 23 V 0.788714 2.228182 24 V 0.801332 2.818011 25 V 0.801332 2.818006 26 V 0.887372 2.302807 27 V 0.956545 2.076314 28 V 0.956547 2.076316 29 V 0.999418 2.325139 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441475 2.589152 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760700 2.729960 37 V 1.760701 2.729962 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442018 41 V 2.180919 3.442019 42 V 2.270286 3.109386 43 V 2.270287 3.109384 44 V 2.294350 3.614708 45 V 2.443094 3.301694 46 V 2.443095 3.301695 47 V 2.447985 3.174354 48 V 2.691516 3.490046 49 V 2.691517 3.490048 50 V 2.724466 3.721892 51 V 2.906416 3.974054 52 V 2.906418 3.974055 53 V 3.040188 4.391615 54 V 3.163384 5.630178 55 V 3.218764 4.592785 56 V 3.218767 4.592794 57 V 3.401667 5.212723 58 V 3.401668 5.212720 59 V 3.637073 7.738851 60 V 4.113344 9.217327 Total kinetic energy from orbitals= 8.236638228388D+01 Exact polarizability: 24.111 0.000 24.108 0.003 -0.057 22.957 Approx polarizability: 31.244 0.001 31.232 0.012 -0.240 26.354 ******************************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: NH3BH3 frequency analysis Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00023 2.30926 4 H 1 py Ryd( 2p) 0.00056 2.92464 5 H 1 pz Ryd( 2p) 0.00030 2.35365 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00051 2.82511 9 H 2 py Ryd( 2p) 0.00027 2.37775 10 H 2 pz Ryd( 2p) 0.00031 2.38469 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00044 2.68447 14 H 3 py Ryd( 2p) 0.00035 2.51479 15 H 3 pz Ryd( 2p) 0.00031 2.38829 16 H 4 S Val( 1S) 1.05826 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00002 2.34209 19 H 4 py Ryd( 2p) 0.00029 2.90789 20 H 4 pz Ryd( 2p) 0.00007 2.32157 21 H 5 S Val( 1S) 1.05826 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00018 2.69002 24 H 5 py Ryd( 2p) 0.00011 2.53570 25 H 5 pz Ryd( 2p) 0.00009 2.34583 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00025 2.82091 29 H 6 py Ryd( 2p) 0.00005 2.40740 30 H 6 pz Ryd( 2p) 0.00009 2.34324 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80499 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95260 0.11545 38 B 7 py Ryd( 3p) 0.00097 0.44960 39 B 7 pz Val( 2p) 0.40658 0.09580 40 B 7 pz Ryd( 3p) 0.00133 0.48322 41 B 7 dxy Ryd( 3d) 0.00091 1.96939 42 B 7 dxz Ryd( 3d) 0.00010 1.71895 43 B 7 dyz Ryd( 3d) 0.00008 1.69096 44 B 7 dx2y2 Ryd( 3d) 0.00094 1.99790 45 B 7 dz2 Ryd( 3d) 0.00142 1.93702 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44473 -0.28001 53 N 8 py Ryd( 3p) 0.00047 0.76256 54 N 8 pz Val( 2p) 1.62667 -0.30113 55 N 8 pz Ryd( 3p) 0.00336 0.79987 56 N 8 dxy Ryd( 3d) 0.00024 2.36183 57 N 8 dxz Ryd( 3d) 0.00116 2.18908 58 N 8 dyz Ryd( 3d) 0.00106 2.13812 59 N 8 dx2y2 Ryd( 3d) 0.00034 2.41172 60 N 8 dz2 Ryd( 3d) 0.00005 2.29962 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05826 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0042 -0.0311 -0.0033 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.1107 -0.0020 0.8245 0.0147 0.3032 0.0038 0.0032 0.0025 -0.0189 0.0119 0.0037 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0288 0.0116 -0.0055 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7544 0.0135 -0.2918 -0.0053 0.3600 0.0048 0.0070 -0.0188 0.0073 -0.0084 0.0013 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0247 -0.0188 0.0057 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6461 0.0116 0.4821 0.0087 -0.3660 -0.0049 0.0102 -0.0162 -0.0121 0.0035 -0.0011 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0022 -0.0164 -0.0072 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.1105 0.0009 0.8187 -0.0061 0.1858 0.0158 -0.0068 -0.0002 0.0014 -0.0246 -0.0159 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0128 0.0095 -0.0084 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.6459 0.0055 -0.4879 0.0050 0.2487 0.0152 0.0244 -0.0043 -0.0034 0.0065 -0.0155 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0150 0.0057 -0.0083 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7547 -0.0065 -0.2976 0.0034 0.2427 0.0153 -0.0176 0.0047 -0.0020 0.0181 -0.0155 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0022 0.0001 -0.0450 -0.0013 -0.9164 -0.0261 0.0000 -0.0002 0.0043 -0.0001 0.0505 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 -0.0019 0.0001 0.0394 -0.0021 0.8020 -0.0434 0.0000 0.0000 -0.0002 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0049 0.0266 -0.2958 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9909 0.1346 -0.0042 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0163 -0.0907 0.9504 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0391 -0.0301 -0.2929 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3788 0.9244 -0.0445 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1304 0.0988 0.9407 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0321 -0.0398 -0.2926 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6121 0.7898 -0.0403 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1072 0.1310 0.9397 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0043 0.0272 -0.1399 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 3) H 4 s( 0.10%)p99.99( 99.90%) 25. (0.00001) RY*( 4) H 4 s( 1.97%)p49.89( 98.03%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0268 -0.0278 -0.1373 27. (0.00001) RY*( 2) H 5 s( 0.09%)p99.99( 99.91%) 28. (0.00001) RY*( 3) H 5 s( 0.08%)p99.99( 99.92%) 29. (0.00001) RY*( 4) H 5 s( 1.90%)p51.77( 98.10%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0321 -0.0198 -0.1375 31. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.90%)p51.59( 98.10%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0004 0.0000 0.0023 0.1045 -0.2492 -0.0021 -0.0495 -0.0009 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0133 0.9603 -0.0007 -0.0471 0.0506 -0.0023 -0.2366 0.1284 0.0204 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 -0.0001 0.0023 0.0023 -0.0474 0.0469 -0.9649 0.0000 -0.0009 0.0182 -0.0004 0.2141 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.50%)d65.66( 98.50%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.15%)d15.25( 93.85%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.88%)d52.15( 98.12%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.85( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0001 0.0015 -0.0017 -0.0300 -0.0349 -0.6125 0.0000 0.0007 -0.0130 0.0003 -0.1529 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0561 -0.0001 -0.0002 0.0001 0.0002 -0.1543 0.9824 0.0005 0.0854 0.0042 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0257 0.0559 -0.0013 -0.0028 -0.0897 0.0075 0.9586 -0.2497 -0.0821 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.77( 97.58%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0042 -0.0311 -0.0033 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.1107 -0.0020 0.8245 0.0147 0.3032 0.0038 0.0032 0.0025 -0.0189 0.0119 0.0037 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0288 0.0116 -0.0055 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7544 0.0135 -0.2918 -0.0053 0.3600 0.0048 0.0070 -0.0188 0.0073 -0.0084 0.0013 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0247 -0.0188 0.0057 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6461 0.0116 0.4821 0.0087 -0.3660 -0.0049 0.0102 -0.0162 -0.0121 0.0035 -0.0011 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0022 0.0164 0.0072 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.1105 -0.0009 -0.8187 0.0061 -0.1858 -0.0158 0.0068 0.0002 -0.0014 0.0246 0.0159 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0128 -0.0095 0.0084 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.6459 -0.0055 0.4879 -0.0050 -0.2487 -0.0152 -0.0244 0.0043 0.0034 -0.0065 0.0155 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0150 -0.0057 0.0083 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7547 0.0065 0.2976 -0.0034 -0.2427 -0.0153 0.0176 -0.0047 0.0020 -0.0181 0.0155 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0022 0.0001 -0.0450 -0.0013 -0.9164 -0.0261 0.0000 -0.0002 0.0043 -0.0001 0.0505 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 -0.0019 0.0001 0.0394 -0.0021 0.8020 -0.0434 0.0000 0.0000 -0.0002 0.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 71.8 97.7 -- -- -- 109.9 277.7 1.7 2. BD ( 1) H 2 - N 8 67.8 338.8 -- -- -- 113.9 158.8 1.7 3. BD ( 1) H 3 - N 8 67.4 216.8 -- -- -- 114.3 36.7 1.7 4. BD ( 1) H 4 - B 7 101.8 277.7 -- -- -- 76.2 97.7 2.0 5. BD ( 1) H 5 - B 7 106.2 37.1 -- -- -- 71.8 217.0 2.0 6. BD ( 1) H 6 - B 7 105.8 158.4 -- -- -- 72.2 338.5 2.0 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) H 1 - N 8 / 35. RY*( 2) B 7 0.51 1.22 0.022 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67477 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71999 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96012 14. RY*( 1) H 2 0.00119 0.72000 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.72000 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.34211 24. RY*( 3) H 4 0.00000 2.90955 25. RY*( 4) H 4 0.00001 2.28742 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.69171 28. RY*( 3) H 5 0.00001 2.53667 29. RY*( 4) H 5 0.00001 2.31072 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.82311 32. RY*( 3) H 6 0.00001 2.40775 33. RY*( 4) H 6 0.00001 2.30823 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51456 39. RY*( 6) B 7 0.00000 1.94022 40. RY*( 7) B 7 0.00000 1.64300 41. RY*( 8) B 7 0.00000 1.62950 42. RY*( 9) B 7 0.00000 1.95426 43. RY*( 10) B 7 0.00000 1.83439 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28891 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82320 49. RY*( 6) N 8 0.00000 2.25288 50. RY*( 7) N 8 0.00000 0.76437 51. RY*( 8) N 8 0.00000 0.76441 52. RY*( 9) N 8 0.00000 2.25287 53. RY*( 10) N 8 0.00000 2.29886 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41800 56. BD*( 1) H 3 - N 8 0.00812 0.41800 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (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 --- -0.0007 -0.0006 0.0002 19.1547 24.7625 35.3188 Low frequencies --- 265.5547 632.2427 639.4905 Diagonal vibrational polarizability: 2.5458869 2.5520048 5.0155722 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 -- 265.5534 632.2425 639.4905 Red. masses -- 1.0078 4.9976 1.0452 Frc consts -- 0.0419 1.1770 0.2518 IR Inten -- 0.0000 14.0091 3.5394 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.06 0.00 0.00 -0.02 -0.35 -0.21 0.02 -0.18 2 1 0.17 0.41 -0.02 0.00 -0.02 -0.36 -0.18 0.05 0.57 3 1 0.27 -0.35 0.02 0.00 -0.02 -0.37 -0.19 0.04 -0.39 4 1 -0.36 -0.05 0.00 -0.01 0.04 0.29 -0.15 0.01 -0.14 5 1 0.22 -0.29 0.01 -0.03 -0.01 0.28 -0.13 0.03 -0.31 6 1 0.14 0.34 -0.02 0.03 0.00 0.29 -0.11 0.03 0.45 7 5 0.00 0.00 0.00 0.00 0.02 0.48 0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.02 -0.36 0.05 -0.01 0.00 4 5 6 A A A Frequencies -- 640.5476 1069.4325 1069.7280 Red. masses -- 1.0452 1.3343 1.3350 Frc consts -- 0.2527 0.8991 0.9001 IR Inten -- 3.5534 40.4829 40.5701 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.15 0.57 0.13 0.01 0.03 0.00 0.05 -0.45 2 1 -0.05 -0.21 -0.11 0.08 0.01 -0.40 0.02 0.13 0.19 3 1 -0.02 -0.21 -0.43 0.09 0.00 0.37 -0.03 0.12 0.25 4 1 -0.04 -0.09 0.44 -0.17 -0.02 -0.04 -0.01 -0.01 0.63 5 1 0.00 -0.15 -0.34 -0.08 0.03 -0.52 0.07 -0.14 -0.35 6 1 -0.04 -0.15 -0.09 -0.06 -0.03 0.57 -0.04 -0.16 -0.27 7 5 0.01 0.03 0.00 0.13 0.01 0.00 -0.01 0.13 -0.01 8 7 0.01 0.05 0.00 -0.11 -0.01 0.00 0.01 -0.10 0.01 7 8 9 A A A Frequencies -- 1196.7794 1203.7420 1204.0359 Red. masses -- 1.1452 1.0607 1.0610 Frc consts -- 0.9664 0.9055 0.9062 IR Inten -- 108.7588 3.4837 3.5965 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.02 2 1 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.01 0.00 4 1 0.05 -0.14 0.55 0.55 -0.01 0.19 0.50 0.16 -0.23 5 1 0.15 0.11 0.54 -0.21 0.05 -0.28 0.42 -0.60 -0.05 6 1 -0.17 0.10 0.55 0.24 0.68 0.04 -0.19 -0.14 0.26 7 5 0.00 0.00 -0.11 -0.05 -0.06 0.00 -0.06 0.05 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 10 11 12 A A A Frequencies -- 1329.7381 1675.9802 1676.3474 Red. masses -- 1.1791 1.0555 1.0555 Frc consts -- 1.2284 1.7469 1.7476 IR Inten -- 113.7211 27.5493 27.5491 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.18 0.54 0.57 -0.01 0.19 -0.47 -0.17 0.22 2 1 -0.20 0.11 0.53 0.22 0.68 0.06 0.22 0.16 -0.28 3 1 0.17 0.16 0.53 -0.20 0.01 -0.28 -0.43 0.60 0.02 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 7 0.00 -0.01 -0.11 -0.04 -0.05 0.00 0.05 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.4219 2530.2671 2530.4293 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2158 4.2163 IR Inten -- 67.2208 231.3781 231.3325 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 4 1 -0.08 0.56 0.12 0.04 -0.37 -0.08 -0.10 0.69 0.16 5 1 -0.44 -0.33 0.16 0.32 0.26 -0.13 0.53 0.39 -0.20 6 1 0.52 -0.20 0.16 0.72 -0.29 0.23 -0.03 0.00 -0.01 7 5 0.00 0.00 -0.04 -0.10 0.04 0.00 -0.04 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4201 3579.2759 3579.3226 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2433 8.2435 IR Inten -- 2.5111 27.9243 27.9210 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.55 0.15 0.01 -0.19 -0.06 -0.10 0.75 0.24 2 1 0.51 -0.20 0.19 0.67 -0.27 0.29 -0.20 0.06 -0.08 3 1 -0.43 -0.33 0.19 0.43 0.34 -0.22 0.42 0.30 -0.21 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.08 0.01 0.00 -0.01 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56484 103.13248 103.13250 X -0.00241 0.00000 1.00000 Y 0.04904 0.99880 0.00012 Z 0.99879 -0.04904 0.00241 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46846 17.49925 17.49925 Zero-point vibrational energy 183960.3 (Joules/Mol) 43.96756 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.07 909.65 920.08 921.60 1538.67 (Kelvin) 1539.10 1721.90 1731.91 1732.34 1913.19 2411.36 2411.89 3554.38 3640.49 3640.72 4981.64 5149.77 5149.84 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046570 Sum of electronic and zero-point Energies= -83.154623 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.003 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.042 3.094 Vibration 1 0.671 1.736 1.625 Q Log10(Q) Ln(Q) Total Bot 0.379728D-21 -21.420527 -49.322586 Total V=0 0.642508D+11 10.807878 24.886059 Vib (Bot) 0.964564D-32 -32.015669 -73.718803 Vib (Bot) 1 0.729408D+00 -0.137030 -0.315523 Vib (V=0) 0.163206D+01 0.212736 0.489843 Vib (V=0) 1 0.138433D+01 0.141239 0.325215 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000047503 0.000097289 0.000009984 2 1 0.000052252 -0.000048646 -0.000095178 3 1 0.000051452 -0.000063512 0.000081087 4 1 -0.000035540 -0.000108346 -0.000011497 5 1 -0.000040022 0.000065518 -0.000089851 6 1 -0.000031873 0.000052038 0.000099844 7 5 -0.000001433 -0.000012459 -0.000001155 8 7 -0.000042338 0.000018117 0.000006766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108346 RMS 0.000058578 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. ITU= 0 Eigenvalues --- 0.00269 0.01761 0.01767 0.04248 0.05834 Eigenvalues --- 0.05838 0.08908 0.08910 0.12362 0.14020 Eigenvalues --- 0.14025 0.19811 0.30431 0.50805 0.50812 Eigenvalues --- 0.61173 0.94691 0.94697 Angle between quadratic step and forces= 48.08 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000000 -0.000003 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00056 0.00055 -2.07211 Y1 -1.79004 0.00010 0.00000 0.00016 0.00017 -1.78987 Z1 -0.15428 0.00001 0.00000 0.00033 0.00033 -0.15394 X2 -2.07264 0.00005 0.00000 0.00064 0.00063 -2.07201 Y2 0.76141 -0.00005 0.00000 0.00015 0.00015 0.76157 Z2 1.62736 -0.00010 0.00000 -0.00024 -0.00025 1.62711 X3 -2.07264 0.00005 0.00000 0.00052 0.00051 -2.07213 Y3 1.02863 -0.00006 0.00000 -0.00036 -0.00036 1.02828 Z3 -1.47308 0.00008 0.00000 -0.00002 -0.00002 -1.47310 X4 2.34656 -0.00004 0.00000 -0.00049 -0.00050 2.34606 Y4 2.20467 -0.00011 0.00000 -0.00054 -0.00054 2.20413 Z4 0.19000 -0.00001 0.00000 0.00015 0.00015 0.19015 X5 2.34657 -0.00004 0.00000 -0.00060 -0.00062 2.34596 Y5 -1.26688 0.00007 0.00000 0.00011 0.00010 -1.26678 Z5 1.81430 -0.00009 0.00000 -0.00050 -0.00051 1.81379 X6 2.34657 -0.00003 0.00000 -0.00037 -0.00039 2.34619 Y6 -0.93779 0.00005 0.00000 0.00049 0.00049 -0.93730 Z6 -2.00430 0.00010 0.00000 0.00033 0.00033 -2.00397 X7 1.77030 0.00000 0.00000 -0.00049 -0.00050 1.76979 Y7 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 Z7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 X8 -1.38189 -0.00004 0.00000 0.00032 0.00031 -1.38158 Y8 0.00000 0.00002 0.00000 0.00002 0.00003 0.00002 Z8 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.759138D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ZY1416|02 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency analysis||0,1|H,-1.096802,-0.947246,-0.08164|H,-1.09 6793,0.402923,0.861161|H,-1.096795,0.544328,-0.77952|H,1.241745,1.1666 63,0.100544|H,1.241752,-0.670403,0.960085|H,1.241753,-0.496255,-1.0606 29|B,0.936801,-0.000001,0.|N,-0.731267,-0.000001,0.||Version=EM64W-G09 RevD.01|State=1-A|HF=-83.22469|RMSD=4.463e-009|RMSF=5.858e-005|ZeroPoi nt=0.0700668|Thermal=0.0739068|Dipole=-2.189483,0.0000002,0.000001|Dip oleDeriv=0.1660583,-0.0603239,-0.005198,-0.0371249,0.1721419,-0.002729 2,-0.0031992,-0.0027266,0.2035769,0.1660499,0.0256544,0.054839,0.01578 13,0.1980942,-0.012234,0.0337246,-0.0122525,0.1776504,0.1660574,0.0346 774,-0.0496469,0.0213106,0.1933622,0.0149686,-0.0305246,0.0149847,0.18 23551,-0.1964687,0.0138146,0.0011996,-0.0877038,-0.4029731,-0.0257558, 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2,0.00001443,0.00004095,0.71360569||-0.00004750,-0.00009729,-0.0000099 8,-0.00005225,0.00004865,0.00009518,-0.00005145,0.00006351,-0.00008109 ,0.00003554,0.00010835,0.00001150,0.00004002,-0.00006552,0.00008985,0. 00003187,-0.00005204,-0.00009984,0.00000143,0.00001246,0.00000116,0.00 004234,-0.00001812,-0.00000677|||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 20:56:19 2018.