Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5612. 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 16-May-2019 ****************************************** %chk=H:\Year 2\Labs\Complabs\2ndyearlab\MN_NH3BH3_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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.09695 0.29317 -0.90426 H 1.09695 0.63653 0.70602 H 1.09695 -0.9297 0.19824 H -1.24139 -0.36111 1.11374 H -1.2414 1.14508 -0.24414 H -1.24139 -0.78397 -0.8696 N 0.73134 0. 0. B -0.93721 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 1.096948 0.293169 -0.904262 2 1 0 1.096950 0.636530 0.706020 3 1 0 1.096947 -0.929698 0.198238 4 1 0 -1.241392 -0.361112 1.113737 5 1 0 -1.241397 1.145081 -0.244137 6 1 0 -1.241392 -0.783972 -0.869597 7 7 0 0.731342 0.000000 0.000000 8 5 0 -0.937211 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646483 0.000000 3 H 1.646484 1.646485 0.000000 4 H 3.157252 2.574756 2.574734 0.000000 5 H 2.574758 2.574741 3.157255 2.027915 0.000000 6 H 2.574737 3.157252 2.574750 2.027911 2.027917 7 N 1.018482 1.018481 1.018481 2.294012 2.294017 8 B 2.245315 2.245316 2.245314 1.209685 1.209687 6 7 8 6 H 0.000000 7 N 2.294012 0.000000 8 B 1.209685 1.668553 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 -0.890882 0.282612 -1.110582 2 1 0 0.734931 0.542085 -1.128253 3 1 0 0.147223 -0.993824 -1.047649 4 1 0 1.096965 -0.353745 1.258332 5 1 0 -0.181594 1.218425 1.180824 6 1 0 -0.905495 -0.673283 1.280091 7 7 0 -0.001939 -0.037586 -0.730373 8 5 0 0.002485 0.048167 0.935969 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910895 17.4948925 17.4948820 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 40.4354273120 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= 8.40D-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) = -83.2246898020 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.94D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.41D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.05D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 126 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 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 -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78881 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72492 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 1 1 H 1S 0.00022 0.00012 0.13834 0.05442 -0.26858 2 2S -0.00040 0.00134 0.01202 0.03071 -0.15153 3 3PX -0.00007 0.00012 0.01726 0.00600 -0.00771 4 3PY 0.00003 -0.00004 -0.00631 0.01054 0.00519 5 3PZ -0.00003 0.00023 0.00557 0.00074 -0.00667 6 2 H 1S 0.00022 0.00012 0.13834 0.20539 0.18142 7 2S -0.00040 0.00134 0.01202 0.11587 0.10235 8 3PX 0.00006 -0.00010 -0.01432 -0.01051 0.00096 9 3PY 0.00005 -0.00007 -0.01135 0.00209 -0.01075 10 3PZ -0.00003 0.00023 0.00591 0.00483 0.00489 11 3 H 1S 0.00022 0.00012 0.13834 -0.25981 0.08716 12 2S -0.00040 0.00134 0.01202 -0.14658 0.04917 13 3PX 0.00001 -0.00002 -0.00290 0.00521 0.01094 14 3PY -0.00008 0.00014 0.01848 -0.00845 0.00486 15 3PZ -0.00003 0.00022 0.00435 -0.00579 0.00180 16 4 H 1S 0.00004 -0.00063 0.00783 -0.00401 0.01979 17 2S 0.00008 0.00507 0.00792 -0.00384 0.01896 18 3PX -0.00001 -0.00028 -0.00125 0.00040 -0.00034 19 3PY 0.00001 0.00010 0.00044 0.00081 0.00029 20 3PZ 0.00002 -0.00010 -0.00085 0.00008 -0.00060 21 5 H 1S 0.00004 -0.00063 0.00783 0.01915 -0.00642 22 2S 0.00008 0.00507 0.00792 0.01834 -0.00615 23 3PX 0.00000 0.00005 0.00021 0.00035 0.00083 24 3PY -0.00001 -0.00030 -0.00136 -0.00040 0.00028 25 3PZ 0.00002 -0.00008 -0.00076 -0.00054 0.00017 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01514 -0.01337 27 2S 0.00008 0.00507 0.00792 -0.01450 -0.01281 28 3PX 0.00001 0.00023 0.00104 -0.00064 0.00020 29 3PY 0.00001 0.00018 0.00080 0.00028 -0.00069 30 3PZ 0.00002 -0.00010 -0.00088 0.00043 0.00043 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42798 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00017 0.08131 0.48810 34 2PY -0.00004 -0.00002 -0.00329 0.48745 -0.08127 35 2PZ -0.00085 -0.00036 -0.06395 -0.02530 0.00289 36 3S 0.00450 0.00153 0.43477 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00005 0.04159 0.24963 38 3PY 0.00002 0.00009 -0.00107 0.24930 -0.04156 39 3PZ 0.00033 0.00171 -0.02084 -0.01294 0.00148 40 4XX -0.00828 -0.00020 -0.00880 0.00995 -0.00752 41 4YY -0.00828 -0.00020 -0.00880 -0.01165 0.00769 42 4ZZ -0.00847 -0.00058 -0.00782 0.00170 -0.00017 43 4XY 0.00000 0.00000 0.00000 0.00835 0.01051 44 4XZ 0.00000 0.00000 0.00000 -0.00366 -0.01975 45 4YZ -0.00001 -0.00002 0.00006 -0.01854 0.00272 46 8 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 47 2S -0.00017 0.05631 0.03779 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00011 0.00779 0.04674 49 2PY -0.00001 -0.00007 -0.00213 0.04668 -0.00778 50 2PZ -0.00021 -0.00145 -0.04140 -0.00242 0.00028 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00002 -0.00030 -0.00177 53 3PY 0.00001 0.00007 0.00048 -0.00177 0.00029 54 3PZ 0.00024 0.00134 0.00932 0.00009 -0.00001 55 4XX 0.00000 -0.00921 -0.00342 -0.00064 0.00044 56 4YY 0.00000 -0.00921 -0.00338 -0.00001 -0.00036 57 4ZZ 0.00046 -0.00924 0.01337 0.00065 -0.00008 58 4XY 0.00000 0.00000 0.00000 -0.00062 -0.00110 59 4XZ 0.00000 0.00000 0.00005 -0.00117 -0.00714 60 4YZ 0.00003 0.00000 0.00100 -0.00719 0.00122 6 7 8 9 10 O O O O V Eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 0.02817 1 1 H 1S -0.06597 -0.04115 -0.03507 0.05618 -0.06475 2 2S -0.03291 -0.06126 -0.03689 0.05910 -0.84313 3 3PX -0.00570 -0.00272 -0.00106 0.00054 0.01112 4 3PY 0.00260 0.00156 -0.00110 -0.00128 -0.00412 5 3PZ 0.00808 0.00990 0.00126 -0.00185 0.00261 6 2 H 1S -0.06597 -0.04116 -0.03112 -0.05847 -0.06475 7 2S -0.03291 -0.06126 -0.03274 -0.06150 -0.84309 8 3PX 0.00477 0.00231 0.00136 0.00025 -0.00923 9 3PY 0.00427 0.00236 -0.00080 0.00134 -0.00737 10 3PZ 0.00796 0.00984 0.00110 0.00192 0.00283 11 3 H 1S -0.06597 -0.04115 0.06619 0.00228 -0.06475 12 2S -0.03291 -0.06126 0.06963 0.00240 -0.84313 13 3PX 0.00099 0.00049 -0.00012 -0.00171 -0.00187 14 3PY -0.00561 -0.00239 0.00097 -0.00024 0.01186 15 3PZ 0.00848 0.01009 -0.00231 -0.00006 0.00182 16 4 H 1S 0.10031 -0.13718 -0.14399 0.23064 0.01757 17 2S 0.07605 -0.14659 -0.16843 0.26980 -0.10514 18 3PX -0.00685 0.00559 0.00442 -0.00342 -0.00154 19 3PY 0.00246 -0.00217 0.00337 0.00416 0.00083 20 3PZ -0.00306 -0.00056 0.00244 -0.00441 0.00457 21 5 H 1S 0.10031 -0.13718 0.27173 0.00937 0.01757 22 2S 0.07604 -0.14659 0.31787 0.01097 -0.10514 23 3PX 0.00115 -0.00095 0.00068 0.00538 0.00028 24 3PY -0.00737 0.00587 -0.00580 0.00066 -0.00141 25 3PZ -0.00258 -0.00096 -0.00465 -0.00022 0.00468 26 6 H 1S 0.10031 -0.13718 -0.12775 -0.24002 0.01757 27 2S 0.07604 -0.14659 -0.14944 -0.28077 -0.10514 28 3PX 0.00568 -0.00465 -0.00505 -0.00221 0.00131 29 3PY 0.00446 -0.00380 0.00218 -0.00486 0.00129 30 3PZ -0.00320 -0.00045 0.00223 0.00463 0.00454 31 7 N 1S -0.01264 -0.05037 0.00000 0.00000 -0.13142 32 2S 0.02580 0.12075 0.00000 0.00000 0.19933 33 2PX 0.00104 0.00101 0.01379 -0.07055 -0.00043 34 2PY 0.02009 0.01955 -0.07046 -0.01376 -0.00825 35 2PZ 0.39033 0.37985 0.00359 0.00090 -0.16020 36 3S 0.05285 0.22915 0.00000 0.00000 1.77354 37 3PX 0.00065 0.00068 0.00447 -0.02287 -0.00081 38 3PY 0.01266 0.01317 -0.02284 -0.00446 -0.01550 39 3PZ 0.24605 0.25596 0.00116 0.00029 -0.30095 40 4XX -0.00143 0.00034 -0.00533 0.00162 -0.04114 41 4YY -0.00142 0.00031 0.00669 -0.00127 -0.04111 42 4ZZ 0.00289 -0.01053 -0.00136 -0.00035 -0.02859 43 4XY 0.00000 0.00000 -0.00190 -0.00533 0.00000 44 4XZ 0.00001 -0.00003 -0.00293 0.01585 0.00004 45 4YZ 0.00026 -0.00065 0.01517 0.00313 0.00075 46 8 B 1S -0.16048 0.09549 0.00000 0.00000 -0.01379 47 2S 0.24189 -0.16414 0.00000 0.00000 0.01919 48 2PX -0.00020 -0.00062 -0.07184 0.36747 0.00031 49 2PY -0.00380 -0.01207 0.36699 0.07169 0.00608 50 2PZ -0.07383 -0.23450 -0.01869 -0.00466 0.11808 51 3S 0.15365 -0.13988 0.00000 0.00000 0.21195 52 3PX -0.00003 -0.00013 -0.03015 0.15424 0.00060 53 3PY -0.00065 -0.00257 0.15404 0.03009 0.01150 54 3PZ -0.01268 -0.04998 -0.00785 -0.00196 0.22351 55 4XX -0.00310 -0.01771 -0.02017 0.00588 -0.00123 56 4YY -0.00306 -0.01758 0.02063 -0.00573 -0.00124 57 4ZZ 0.01021 0.03151 -0.00046 -0.00015 -0.00569 58 4XY 0.00000 0.00001 -0.00679 -0.02295 0.00000 59 4XZ 0.00004 0.00015 -0.00073 0.00701 -0.00001 60 4YZ 0.00079 0.00292 0.00463 0.00154 -0.00026 11 12 13 14 15 V V V V V Eigenvalues -- 0.10589 0.10589 0.18553 0.22071 0.22071 1 1 H 1S 0.13849 -0.00742 0.04228 -0.05415 -0.00435 2 2S 1.56996 -0.08412 0.43327 -0.10353 -0.00834 3 3PX -0.00417 0.00314 -0.00191 0.00101 -0.00043 4 3PY 0.00176 0.00753 0.00094 0.00070 -0.00128 5 3PZ -0.00579 -0.00009 0.00396 0.01840 0.00155 6 2 H 1S -0.07567 -0.11623 0.04228 0.03085 -0.04472 7 2S -0.85783 -1.31758 0.43328 0.05901 -0.08549 8 3PX 0.00236 -0.00580 0.00160 0.00115 -0.00008 9 3PY -0.00673 0.00126 0.00150 -0.00109 -0.00036 10 3PZ 0.00346 0.00474 0.00392 -0.01045 0.01524 11 3 H 1S -0.06282 0.12365 0.04228 0.02331 0.04907 12 2S -0.71214 1.40168 0.43327 0.04456 0.09384 13 3PX 0.00686 0.00429 0.00033 0.00132 -0.00051 14 3PY 0.00334 -0.00374 -0.00182 -0.00062 -0.00184 15 3PZ 0.00240 -0.00492 0.00410 -0.00791 -0.01661 16 4 H 1S -0.00723 0.00039 -0.04537 0.10378 0.00834 17 2S 0.02772 -0.00147 -0.31370 1.88969 0.15186 18 3PX -0.00044 -0.00075 -0.00361 -0.00046 0.00614 19 3PY -0.00014 -0.00200 0.00207 -0.00129 0.01605 20 3PZ -0.00357 0.00030 0.01313 0.00023 -0.00083 21 5 H 1S 0.00328 -0.00645 -0.04536 -0.04467 -0.09405 22 2S -0.01259 0.02473 -0.31359 -0.81334 -1.71253 23 3PX -0.00192 -0.00091 0.00065 -0.01539 0.00732 24 3PY -0.00003 -0.00068 -0.00316 -0.00247 0.00113 25 3PZ 0.00163 -0.00316 0.01339 0.00010 -0.00022 26 6 H 1S 0.00395 0.00607 -0.04536 -0.05912 0.08571 27 2S -0.01513 -0.02327 -0.31361 -1.07643 1.56056 28 3PX -0.00131 0.00048 0.00306 -0.00894 -0.00620 29 3PY 0.00136 -0.00098 0.00313 0.01102 0.00759 30 3PZ 0.00189 0.00306 0.01306 -0.00064 -0.00024 31 7 N 1S 0.00000 0.00000 -0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 0.04948 0.00000 0.00000 33 2PX 0.39472 0.12708 0.00088 0.00518 -0.00153 34 2PY -0.12697 0.39418 0.01716 -0.00152 -0.00518 35 2PZ 0.00548 -0.02062 0.33345 0.00007 0.00027 36 3S 0.00002 0.00002 0.17800 0.00000 -0.00001 37 3PX 0.95088 0.30614 0.00212 0.18553 -0.05433 38 3PY -0.30587 0.94958 0.04122 -0.05428 -0.18529 39 3PZ 0.01322 -0.04968 0.80088 0.00232 0.00967 40 4XX 0.00889 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0.00000 0.00020 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.50810 2 2S 0.16572 3 3PX 0.01209 4 3PY 0.00523 5 3PZ 0.00665 6 2 H 1S 0.50810 7 2S 0.16571 8 3PX 0.00962 9 3PY 0.00760 10 3PZ 0.00676 11 3 H 1S 0.50810 12 2S 0.16571 13 3PX 0.00439 14 3PY 0.01326 15 3PZ 0.00633 16 4 H 1S 0.52257 17 2S 0.58875 18 3PX 0.00332 19 3PY 0.00136 20 3PZ 0.00094 21 5 H 1S 0.52257 22 2S 0.58875 23 3PX 0.00114 24 3PY 0.00369 25 3PZ 0.00079 26 6 H 1S 0.52257 27 2S 0.58875 28 3PX 0.00262 29 3PY 0.00202 30 3PZ 0.00098 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80880 34 2PY 0.80910 35 2PZ 0.92272 36 3S 0.84755 37 3PX 0.43251 38 3PY 0.43288 39 3PZ 0.57267 40 4XX -0.01098 41 4YY -0.01043 42 4ZZ -0.01306 43 4XY 0.00405 44 4XZ 0.00863 45 4YZ 0.00754 46 8 B 1S 1.99158 47 2S 0.51496 48 2PX 0.60254 49 2PY 0.60178 50 2PZ 0.31570 51 3S 0.33504 52 3PX 0.25514 53 3PY 0.25457 54 3PZ 0.04337 55 4XX 0.01264 56 4YY 0.01287 57 4ZZ 0.00891 58 4XY 0.00923 59 4XZ 0.00314 60 4YZ 0.00264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419004 -0.021365 -0.021365 0.003400 -0.001436 -0.001437 2 H -0.021365 0.419001 -0.021365 -0.001437 -0.001437 0.003400 3 H -0.021365 -0.021365 0.419001 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766667 -0.020044 -0.020044 5 H -0.001436 -0.001437 0.003400 -0.020044 0.766661 -0.020045 6 H -0.001437 0.003400 -0.001437 -0.020044 -0.020045 0.766667 7 N 0.338501 0.338500 0.338501 -0.027559 -0.027559 -0.027559 8 B -0.017511 -0.017511 -0.017511 0.417389 0.417390 0.417389 7 8 1 H 0.338501 -0.017511 2 H 0.338500 -0.017511 3 H 0.338501 -0.017511 4 H -0.027559 0.417389 5 H -0.027559 0.417390 6 H -0.027559 0.417389 7 N 6.476213 0.182680 8 B 0.182680 3.581802 Mulliken charges: 1 1 H 0.302210 2 H 0.302213 3 H 0.302213 4 H -0.116936 5 H -0.116930 6 H -0.116934 7 N -0.591718 8 B 0.035882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314918 8 B -0.314918 APT charges: 1 1 H 0.180544 2 H 0.180539 3 H 0.180544 4 H -0.235312 5 H -0.235343 6 H -0.235308 7 N -0.363509 8 B 0.527845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178118 8 B -0.178118 Electronic spatial extent (au): = 117.9515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0147 Y= -0.2859 Z= -5.5552 Tot= 5.5625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5752 ZZ= -16.1027 XY= -0.0001 XZ= -0.0014 YZ= -0.0272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 0.1754 ZZ= -0.3521 XY= -0.0001 XZ= -0.0014 YZ= -0.0272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7929 YYY= -2.6574 ZZZ= -18.3781 XYY= 0.7047 XXY= 0.9955 XXZ= -8.1654 XZZ= -0.0035 YZZ= -0.1161 YYZ= -8.0085 XYZ= -0.0403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2809 YYYY= -34.3332 ZZZZ= -106.5249 XXXY= 0.0080 XXXZ= 0.2627 YYYX= -0.0583 YYYZ= -1.1743 ZZZX= -0.0991 ZZZY= -1.8503 XXYY= -11.5335 XXZZ= -23.4200 YYZZ= -23.5904 XXYZ= -1.3137 YYXZ= -0.3874 ZZXY= 0.0388 N-N= 4.043542731196D+01 E-N=-2.729589927996D+02 KE= 8.236778267621D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413325 21.956803 2 O -6.674594 10.799436 3 O -0.947355 1.854119 4 O -0.547793 1.348011 5 O -0.547791 1.348012 6 O -0.503739 1.215922 7 O -0.346770 1.214826 8 O -0.267081 0.723381 9 O -0.267080 0.723382 10 V 0.028174 1.063303 11 V 0.105890 1.056012 12 V 0.105892 1.056013 13 V 0.185533 1.079148 14 V 0.220705 0.666308 15 V 0.220706 0.666310 16 V 0.249615 1.207033 17 V 0.454908 1.389413 18 V 0.454910 1.389412 19 V 0.478584 1.641361 20 V 0.652875 1.724092 21 V 0.652876 1.724093 22 V 0.668717 2.060921 23 V 0.788815 2.227465 24 V 0.801453 2.818099 25 V 0.801454 2.818095 26 V 0.887406 2.303610 27 V 0.956735 2.076655 28 V 0.956736 2.076656 29 V 0.999532 2.325237 30 V 1.185022 2.115899 31 V 1.185023 2.115898 32 V 1.441505 2.589447 33 V 1.548958 2.505598 34 V 1.548960 2.505598 35 V 1.660701 2.851526 36 V 1.760828 2.730263 37 V 1.760830 2.730268 38 V 2.005338 2.906728 39 V 2.086510 2.772351 40 V 2.181254 3.442327 41 V 2.181256 3.442329 42 V 2.270478 3.109833 43 V 2.270479 3.109836 44 V 2.294317 3.614229 45 V 2.443370 3.301951 46 V 2.443373 3.301955 47 V 2.447658 3.173991 48 V 2.691868 3.490307 49 V 2.691871 3.490308 50 V 2.724923 3.722326 51 V 2.906721 3.974292 52 V 2.906722 3.974293 53 V 3.040931 4.392911 54 V 3.163753 5.630106 55 V 3.219273 4.594710 56 V 3.219274 4.594717 57 V 3.402076 5.213057 58 V 3.402079 5.213051 59 V 3.636817 7.739135 60 V 4.113425 9.217199 Total kinetic energy from orbitals= 8.236778267621D+01 Exact polarizability: 24.104 -0.001 24.101 -0.003 -0.059 22.953 Approx polarizability: 31.233 -0.001 31.220 -0.013 -0.251 26.350 ******************************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 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) 0.56158 0.09990 2 H 1 S Ryd( 2S) 0.00110 0.55193 3 H 1 px Ryd( 2p) 0.00052 2.83745 4 H 1 py Ryd( 2p) 0.00026 2.36818 5 H 1 pz Ryd( 2p) 0.00031 2.38248 6 H 2 S Val( 1S) 0.56158 0.09991 7 H 2 S Ryd( 2S) 0.00110 0.55193 8 H 2 px Ryd( 2p) 0.00043 2.66872 9 H 2 py Ryd( 2p) 0.00035 2.52773 10 H 2 pz Ryd( 2p) 0.00031 2.39166 11 H 3 S Val( 1S) 0.56158 0.09991 12 H 3 S Ryd( 2S) 0.00110 0.55193 13 H 3 px Ryd( 2p) 0.00023 2.31322 14 H 3 py Ryd( 2p) 0.00056 2.92164 15 H 3 pz Ryd( 2p) 0.00030 2.35325 16 H 4 S Val( 1S) 1.05830 0.04398 17 H 4 S Ryd( 2S) 0.00014 0.80205 18 H 4 px Ryd( 2p) 0.00025 2.83224 19 H 4 py Ryd( 2p) 0.00004 2.39865 20 H 4 pz Ryd( 2p) 0.00008 2.34144 21 H 5 S Val( 1S) 1.05830 0.04398 22 H 5 S Ryd( 2S) 0.00014 0.80205 23 H 5 px Ryd( 2p) 0.00002 2.34594 24 H 5 py Ryd( 2p) 0.00029 2.90524 25 H 5 pz Ryd( 2p) 0.00007 2.32114 26 H 6 S Val( 1S) 1.05830 0.04399 27 H 6 S Ryd( 2S) 0.00014 0.80205 28 H 6 px Ryd( 2p) 0.00018 2.67611 29 H 6 py Ryd( 2p) 0.00011 2.54818 30 H 6 pz Ryd( 2p) 0.00009 2.34804 31 N 7 S Cor( 1S) 1.99973 -14.26079 32 N 7 S Val( 2S) 1.43850 -0.67172 33 N 7 S Ryd( 3S) 0.00104 1.39030 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.44423 -0.27984 36 N 7 px Ryd( 3p) 0.00047 0.76242 37 N 7 py Val( 2p) 1.44471 -0.27989 38 N 7 py Ryd( 3p) 0.00047 0.76252 39 N 7 pz Val( 2p) 1.62662 -0.30100 40 N 7 pz Ryd( 3p) 0.00337 0.79998 41 N 7 dxy Ryd( 3d) 0.00024 2.36025 42 N 7 dxz Ryd( 3d) 0.00116 2.18856 43 N 7 dyz Ryd( 3d) 0.00106 2.13942 44 N 7 dx2y2 Ryd( 3d) 0.00034 2.41332 45 N 7 dz2 Ryd( 3d) 0.00005 2.29931 46 B 8 S Cor( 1S) 1.99948 -6.58892 47 B 8 S Val( 2S) 0.85102 0.04295 48 B 8 S Ryd( 3S) 0.00019 0.80540 49 B 8 S Ryd( 4S) 0.00001 3.57273 50 B 8 px Val( 2p) 0.95393 0.11570 51 B 8 px Ryd( 3p) 0.00097 0.44943 52 B 8 py Val( 2p) 0.95248 0.11564 53 B 8 py Ryd( 3p) 0.00097 0.44952 54 B 8 pz Val( 2p) 0.40643 0.09575 55 B 8 pz Ryd( 3p) 0.00132 0.48322 56 B 8 dxy Ryd( 3d) 0.00091 1.96937 57 B 8 dxz Ryd( 3d) 0.00010 1.71814 58 B 8 dyz Ryd( 3d) 0.00008 1.69136 59 B 8 dx2y2 Ryd( 3d) 0.00094 1.99963 60 B 8 dz2 Ryd( 3d) 0.00142 1.93713 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43623 0.00000 0.56158 0.00219 0.56377 H 2 0.43623 0.00000 0.56158 0.00219 0.56377 H 3 0.43623 0.00000 0.56158 0.00219 0.56377 H 4 -0.05882 0.00000 1.05830 0.00052 1.05882 H 5 -0.05882 0.00000 1.05830 0.00052 1.05882 H 6 -0.05882 0.00000 1.05830 0.00052 1.05882 N 7 -0.96199 1.99973 5.95406 0.00820 7.96199 B 8 -0.17024 1.99948 3.16386 0.00690 5.17024 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% 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) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) H 1 - N 7 ( 27.86%) 0.5279* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0291 0.0109 -0.0053 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7632 0.0137 -0.2734 -0.0050 0.3559 0.0048 0.0066 -0.0189 0.0068 -0.0089 0.0015 2. (1.99649) BD ( 1) H 2 - N 7 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0242 -0.0194 0.0059 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6325 0.0113 0.4961 0.0090 -0.3711 -0.0050 0.0103 -0.0160 -0.0126 0.0029 -0.0009 3. (1.99649) BD ( 1) H 3 - N 7 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0310 -0.0033 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.1280 -0.0023 0.8224 0.0147 0.3019 0.0038 0.0036 0.0029 -0.0188 0.0118 0.0037 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0152 0.0054 -0.0082 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7629 -0.0064 -0.2794 0.0033 0.2385 0.0153 -0.0167 0.0045 -0.0018 0.0190 -0.0156 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0025 -0.0164 -0.0072 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.1283 0.0011 0.8164 -0.0060 0.1845 0.0158 -0.0079 -0.0002 0.0013 -0.0242 -0.0159 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0126 0.0098 -0.0085 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.6328 0.0054 -0.5021 0.0052 0.2536 0.0152 0.0246 -0.0044 -0.0037 0.0053 -0.0154 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9050* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0021 -0.0001 0.0413 -0.0022 0.8019 -0.0434 0.0000 0.0000 -0.0002 0.0000 -0.0024 ( 18.11%) 0.4255* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 -0.0024 -0.0001 -0.0472 -0.0013 -0.9165 -0.0259 0.0000 0.0002 0.0045 -0.0001 0.0504 8. (1.99973) CR ( 1) N 7 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 9. (1.99947) CR ( 1) B 8 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 10. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0379 -0.0299 -0.2932 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3570 0.9328 -0.0490 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1269 0.0980 0.9413 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0330 -0.0412 -0.2924 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6305 0.7752 -0.0383 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1100 0.1358 0.9387 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0073 0.0258 -0.2959 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9874 0.1576 -0.0107 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0244 -0.0881 0.9504 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0322 -0.0196 -0.1385 23. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 24. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 25. (0.00001) RY*( 4) H 4 s( 1.93%)p50.88( 98.07%) 26. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0059 0.0272 -0.1408 27. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 3) H 5 s( 0.10%)p99.99( 99.90%) 29. (0.00001) RY*( 4) H 5 s( 1.99%)p49.27( 98.01%) 30. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0274 -0.0291 -0.1378 31. (0.00001) RY*( 2) H 6 s( 0.09%)p99.99( 99.91%) 32. (0.00001) RY*( 3) H 6 s( 0.09%)p99.99( 99.91%) 33. (0.00001) RY*( 4) H 6 s( 1.91%)p51.35( 98.09%) 34. (0.00048) RY*( 1) N 7 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0315 -0.0001 -0.0016 -0.0018 -0.0315 -0.0350 -0.6131 0.0000 -0.0007 -0.0136 0.0003 -0.1531 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0556 -0.0002 -0.0004 -0.0001 -0.0001 -0.1450 0.9820 -0.0001 0.1047 -0.0042 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0257 0.0555 -0.0013 -0.0028 -0.0990 0.0113 0.9586 -0.2449 -0.0861 37. (0.00003) RY*( 4) N 7 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.30%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.86%)p 0.31( 0.58%)d52.58( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 -0.0009 0.0000 -0.0025 0.1000 -0.2488 -0.0030 -0.0587 0.0013 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.47%)d 0.08( 7.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0133 0.9602 -0.0007 -0.0494 0.0574 -0.0035 -0.2365 0.1250 0.0214 46. (0.00066) RY*( 3) B 8 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 0.0001 -0.0026 0.0024 -0.0496 0.0467 -0.9648 0.0001 0.0010 0.0191 -0.0005 0.2141 47. (0.00002) RY*( 4) B 8 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.47%)d66.91( 98.53%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.15%)d15.27( 93.85%) 51. (0.00000) RY*( 8) B 8 s( 0.01%)p 1.00( 5.75%)d16.40( 94.25%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.90%)d51.73( 98.10%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.83( 5.07%)d99.99( 94.19%) 54. (0.00811) BD*( 1) H 1 - N 7 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0291 0.0109 -0.0053 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7632 0.0137 -0.2734 -0.0050 0.3559 0.0048 0.0066 -0.0189 0.0068 -0.0089 0.0015 55. (0.00811) BD*( 1) H 2 - N 7 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0242 -0.0194 0.0059 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6325 0.0113 0.4961 0.0090 -0.3711 -0.0050 0.0103 -0.0160 -0.0126 0.0029 -0.0009 56. (0.00811) BD*( 1) H 3 - N 7 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0310 -0.0033 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.1280 -0.0023 0.8224 0.0147 0.3019 0.0038 0.0036 0.0029 -0.0188 0.0118 0.0037 57. (0.00205) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0152 -0.0054 0.0082 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.7629 0.0064 0.2794 -0.0033 -0.2385 -0.0153 0.0167 -0.0045 0.0018 -0.0190 0.0156 58. (0.00205) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0025 0.0164 0.0072 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.1283 -0.0011 -0.8164 0.0060 -0.1845 -0.0158 0.0079 0.0002 -0.0013 0.0242 0.0159 59. (0.00205) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0126 -0.0098 0.0085 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.6328 -0.0054 0.5021 -0.0052 -0.2536 -0.0152 -0.0246 0.0044 0.0037 -0.0053 0.0154 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.11%) 0.4255* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 -0.0021 0.0001 -0.0413 0.0022 -0.8019 0.0434 0.0000 0.0000 0.0002 0.0000 0.0024 ( 81.89%) -0.9050* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0024 0.0001 0.0472 0.0013 0.9165 0.0259 0.0000 -0.0002 -0.0045 0.0001 -0.0504 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 7 68.1 340.2 -- -- -- 113.6 160.3 1.7 2. BD ( 1) H 2 - N 7 67.0 218.2 -- -- -- 114.7 38.1 1.7 3. BD ( 1) H 3 - N 7 71.8 98.9 -- -- -- 109.8 278.8 1.7 4. BD ( 1) H 4 - B 8 105.5 159.8 -- -- -- 72.5 339.9 2.0 5. BD ( 1) H 5 - B 8 101.7 278.9 -- -- -- 76.3 98.9 2.0 6. BD ( 1) H 6 - B 8 106.5 38.5 -- -- -- 71.4 218.4 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 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 7 / 45. RY*( 2) B 8 0.51 1.22 0.022 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.034 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.91 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99649 -0.67478 60(g) 2. BD ( 1) H 2 - N 7 1.99649 -0.67478 60(g) 3. BD ( 1) H 3 - N 7 1.99649 -0.67478 60(g),45(v) 4. BD ( 1) H 4 - B 8 1.99085 -0.33992 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33992 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33992 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59762 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26066 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58899 60(g) 10. RY*( 1) H 1 0.00119 0.72010 11. RY*( 2) H 1 0.00022 2.29803 12. RY*( 3) H 1 0.00021 2.15138 13. RY*( 4) H 1 0.00001 2.96039 14. RY*( 1) H 2 0.00119 0.72010 15. RY*( 2) H 2 0.00022 2.29803 16. RY*( 3) H 2 0.00021 2.15139 17. RY*( 4) H 2 0.00001 2.96040 18. RY*( 1) H 3 0.00119 0.72010 19. RY*( 2) H 3 0.00022 2.29803 20. RY*( 3) H 3 0.00021 2.15138 21. RY*( 4) H 3 0.00001 2.96040 22. RY*( 1) H 4 0.00014 0.83263 23. RY*( 2) H 4 0.00001 2.83445 24. RY*( 3) H 4 0.00001 2.39896 25. RY*( 4) H 4 0.00001 2.30614 26. RY*( 1) H 5 0.00014 0.83264 27. RY*( 2) H 5 0.00001 2.34599 28. RY*( 3) H 5 0.00000 2.90690 29. RY*( 4) H 5 0.00001 2.28665 30. RY*( 1) H 6 0.00014 0.83263 31. RY*( 2) H 6 0.00001 2.67783 32. RY*( 3) H 6 0.00001 2.54922 33. RY*( 4) H 6 0.00001 2.31250 34. RY*( 1) N 7 0.00048 1.25744 35. RY*( 2) N 7 0.00032 2.28916 36. RY*( 3) N 7 0.00032 2.28916 37. RY*( 4) N 7 0.00003 0.95552 38. RY*( 5) N 7 0.00000 3.82302 39. RY*( 6) N 7 0.00000 2.25305 40. RY*( 7) N 7 0.00000 0.76425 41. RY*( 8) N 7 0.00000 0.76430 42. RY*( 9) N 7 0.00000 2.25304 43. RY*( 10) N 7 0.00000 2.29858 44. RY*( 1) B 8 0.00100 0.54794 45. RY*( 2) B 8 0.00100 0.54794 46. RY*( 3) B 8 0.00066 0.60750 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51433 49. RY*( 6) B 8 0.00000 1.94009 50. RY*( 7) B 8 0.00000 1.64289 51. RY*( 8) B 8 0.00000 1.62985 52. RY*( 9) B 8 0.00000 1.95577 53. RY*( 10) B 8 0.00000 1.83452 54. BD*( 1) H 1 - N 7 0.00811 0.41827 55. BD*( 1) H 2 - N 7 0.00811 0.41827 56. BD*( 1) H 3 - N 7 0.00811 0.41827 57. BD*( 1) H 4 - B 8 0.00205 0.48727 58. BD*( 1) H 5 - B 8 0.00205 0.48726 59. BD*( 1) H 6 - B 8 0.00205 0.48727 60. BD*( 1) N 7 - B 8 0.00525 0.26732 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -22.2141 0.0006 0.0011 0.0017 14.6753 19.2320 Low frequencies --- 262.2651 631.2340 638.2655 Diagonal vibrational polarizability: 2.5461317 2.5528706 5.0304815 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 -- 262.2641 631.2340 638.2655 Red. masses -- 1.0078 5.0057 1.0452 Frc consts -- 0.0408 1.1752 0.2509 IR Inten -- 0.0000 14.1347 3.5631 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.42 0.02 0.00 0.02 0.36 -0.18 -0.01 0.53 2 1 -0.28 0.35 -0.02 0.00 0.02 0.37 -0.19 -0.03 -0.49 3 1 0.44 0.07 0.00 0.00 0.02 0.35 -0.21 -0.02 -0.03 4 1 -0.13 -0.34 0.02 -0.03 0.00 -0.29 -0.11 -0.01 0.41 5 1 0.36 0.06 0.00 0.01 -0.05 -0.29 -0.15 -0.02 -0.03 6 1 -0.23 0.28 -0.01 0.02 0.01 -0.28 -0.12 -0.01 -0.38 7 7 0.00 0.00 0.00 0.00 0.02 0.36 0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.03 -0.48 0.03 0.00 0.00 4 5 6 A A A Frequencies -- 639.1243 1068.8657 1069.1696 Red. masses -- 1.0452 1.3341 1.3345 Frc consts -- 0.2516 0.8980 0.8988 IR Inten -- 3.5699 40.4835 40.5416 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.22 -0.25 -0.08 -0.05 0.33 -0.01 0.12 0.30 2 1 0.04 -0.22 -0.31 -0.08 -0.03 -0.43 -0.06 0.11 0.12 3 1 0.02 -0.14 0.59 -0.12 -0.03 0.10 -0.04 0.04 -0.44 4 1 0.00 -0.16 -0.20 0.07 0.07 -0.47 -0.02 -0.15 -0.42 5 1 0.01 -0.08 0.46 0.16 0.03 -0.15 0.04 0.00 0.61 6 1 0.03 -0.15 -0.25 0.06 0.02 0.60 0.09 -0.14 -0.18 7 7 0.00 0.05 0.00 0.10 0.04 0.00 0.04 -0.10 0.00 8 5 0.00 0.03 0.00 -0.13 -0.05 0.00 -0.05 0.13 -0.01 7 8 9 A A A Frequencies -- 1196.1518 1203.4311 1203.6354 Red. masses -- 1.1449 1.0607 1.0609 Frc consts -- 0.9652 0.9051 0.9056 IR Inten -- 108.9232 3.4716 3.5659 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.01 0.01 3 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 4 1 -0.16 0.09 0.55 0.26 0.70 -0.01 -0.14 -0.01 0.27 5 1 0.05 -0.14 0.55 0.45 -0.03 0.23 0.59 0.17 -0.19 6 1 0.15 0.12 0.54 -0.29 0.15 -0.26 0.38 -0.57 -0.10 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 -0.03 -0.06 0.00 -0.06 0.03 0.00 10 11 12 A A A Frequencies -- 1329.2223 1675.8446 1676.1736 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2274 1.7466 1.7473 IR Inten -- 113.6857 27.5523 27.5406 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.10 0.53 0.22 0.69 0.04 0.20 0.12 -0.28 2 1 0.17 0.16 0.52 -0.23 0.04 -0.28 -0.43 0.59 0.04 3 1 0.04 -0.18 0.54 0.54 -0.01 0.20 -0.50 -0.18 0.21 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 7 7 0.00 -0.01 -0.11 -0.04 -0.05 0.00 0.05 -0.04 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2472.4696 2532.7253 2532.8286 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6801 4.2241 4.2244 IR Inten -- 67.0521 231.2027 231.1341 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.52 -0.19 0.16 0.73 -0.27 0.23 0.06 -0.04 0.02 5 1 -0.09 0.56 0.12 0.06 -0.46 -0.10 -0.11 0.64 0.14 6 1 -0.43 -0.34 0.17 0.24 0.21 -0.10 0.56 0.43 -0.22 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.09 0.05 0.00 -0.05 -0.09 0.00 16 17 18 A A A Frequencies -- 3463.8229 3580.7031 3580.7600 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2601 8.2497 8.2501 IR Inten -- 2.5163 27.8807 27.8846 Atom AN X Y Z X Y Z X Y Z 1 1 0.51 -0.19 0.19 0.50 -0.19 0.21 -0.51 0.17 -0.21 2 1 -0.42 -0.34 0.20 0.57 0.45 -0.30 0.17 0.11 -0.08 3 1 -0.09 0.55 0.15 -0.05 0.19 0.06 -0.11 0.74 0.24 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.04 -0.07 -0.03 0.00 0.03 -0.07 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55728 103.15818 103.15824 X 0.00265 0.00000 1.00000 Y 0.05139 0.99868 -0.00014 Z 0.99867 -0.05139 -0.00265 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52701 0.83962 0.83962 Rotational constants (GHZ): 73.49109 17.49489 17.49488 Zero-point vibrational energy 183965.9 (Joules/Mol) 43.96890 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.34 908.20 918.32 919.56 1537.86 (Kelvin) 1538.29 1720.99 1731.47 1731.76 1912.45 2411.16 2411.64 3557.33 3644.02 3644.17 4983.66 5151.83 5151.91 Zero-point correction= 0.070069 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074860 Thermal correction to Gibbs Free Energy= 0.046565 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.178125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.019 59.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.605 6.057 3.122 Vibration 1 0.670 1.742 1.647 Q Log10(Q) Ln(Q) Total Bot 0.381598D-21 -21.418394 -49.317674 Total V=0 0.647133D+11 10.810994 24.893233 Vib (Bot) 0.969221D-32 -32.013577 -73.713986 Vib (Bot) 1 0.739768D+00 -0.130904 -0.301418 Vib (V=0) 0.164365D+01 0.215810 0.496921 Vib (V=0) 1 0.139289D+01 0.143918 0.331383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578682D+04 3.762440 8.663339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033286 -0.000006373 -0.000001236 2 1 -0.000033070 -0.000002266 0.000006517 3 1 -0.000027352 -0.000006924 0.000000339 4 1 -0.000052430 0.000000705 0.000018530 5 1 -0.000047855 0.000022596 -0.000001661 6 1 -0.000043403 -0.000009983 -0.000014982 7 7 -0.000054527 0.000018868 -0.000008160 8 5 0.000291923 -0.000016622 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291923 RMS 0.000064577 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 --- 0.00262 0.01754 0.01759 0.04243 0.05831 Eigenvalues --- 0.05834 0.08903 0.08905 0.12352 0.14018 Eigenvalues --- 0.14023 0.19797 0.30418 0.50893 0.50899 Eigenvalues --- 0.61206 0.94752 0.94762 Angle between quadratic step and forces= 36.86 degrees. Linear search not attempted -- first point. TrRot= 0.000152 -0.000003 0.000002 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07293 -0.00003 0.00000 -0.00080 -0.00065 2.07228 Y1 0.55401 -0.00001 0.00000 0.00009 0.00010 0.55411 Z1 -1.70881 0.00000 0.00000 -0.00012 -0.00012 -1.70893 X2 2.07294 -0.00003 0.00000 -0.00069 -0.00054 2.07239 Y2 1.20287 0.00000 0.00000 -0.00002 -0.00001 1.20285 Z2 1.33418 0.00001 0.00000 0.00018 0.00018 1.33436 X3 2.07293 -0.00003 0.00000 -0.00065 -0.00050 2.07243 Y3 -1.75687 -0.00001 0.00000 -0.00012 -0.00012 -1.75700 Z3 0.37462 0.00000 0.00000 -0.00012 -0.00012 0.37450 X4 -2.34589 -0.00005 0.00000 -0.00019 -0.00004 -2.34593 Y4 -0.68240 0.00000 0.00000 0.00024 0.00023 -0.68217 Z4 2.10466 0.00002 0.00000 -0.00013 -0.00013 2.10453 X5 -2.34590 -0.00005 0.00000 -0.00002 0.00013 -2.34577 Y5 2.16389 0.00002 0.00000 -0.00021 -0.00022 2.16367 Z5 -0.46135 0.00000 0.00000 0.00001 0.00002 -0.46134 X6 -2.34589 -0.00004 0.00000 0.00004 0.00020 -2.34569 Y6 -1.48149 -0.00001 0.00000 0.00007 0.00006 -1.48143 Z6 -1.64330 -0.00001 0.00000 0.00015 0.00015 -1.64315 X7 1.38204 -0.00005 0.00000 -0.00033 -0.00018 1.38185 Y7 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 Z7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 X8 -1.77107 0.00029 0.00000 0.00143 0.00158 -1.76949 Y8 0.00000 -0.00002 0.00000 -0.00005 -0.00006 -0.00006 Z8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-2.517807D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-003|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MN131 5|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 frequency||0,1|H,1.096948,0.293169,-0.904262|H,1.09695,0.6 3653,0.70602|H,1.096947,-0.929698,0.198238|H,-1.241392,-0.361112,1.113 737|H,-1.241397,1.145081,-0.244137|H,-1.241392,-0.783972,-0.869597|N,0 .731342,0.,0.|B,-0.937211,0.,0.||Version=EM64W-G09RevD.01|State=1-A|HF =-83.2246898|RMSD=4.063e-009|RMSF=6.458e-005|ZeroPoint=0.0700689|Therm al=0.0739155|Dipole=2.1884727,0.0000031,-0.0000006|DipoleDeriv=0.16600 18,-0.0186839,0.057624,-0.0114852,0.2007616,0.0093666,0.0354145,0.0093 883,0.1748697,0.1660119,-0.040581,-0.0450018,-0.0249193,0.1894604,-0.0 158954,-0.0276438,-0.0159098,0.1861442,0.1660158,0.0592519,-0.0126314, 0.0364296,0.1732112,0.0065197,-0.0077642,0.0065176,0.2024043,-0.196434 5,0.0042835,-0.0133691,-0.027147,-0.1331003,0.0881699,0.0836436,0.0881 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002630,0.39577998||0.00003329,0.00000637,0.00000124,0.00003307,0.00000 227,-0.00000652,0.00002735,0.00000692,-0.00000034,0.00005243,-0.000000 70,-0.00001853,0.00004785,-0.00002260,0.00000166,0.00004340,0.00000998 ,0.00001498,0.00005453,-0.00001887,0.00000816,-0.00029192,0.00001662,- 0.00000065|||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:25:08 2019.