Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7912. 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 08-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr817\Desktop\2ndyearlab\jr817_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 and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00126 H -1.09679 -0.47647 -0.82275 H -1.0968 -0.47429 0.82401 H 1.24175 -1.17099 0.00155 H 1.24175 0.58415 -1.01488 H 1.24175 0.58684 1.01333 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 0.950757 -0.001255 2 1 0 -1.096793 -0.476468 -0.822754 3 1 0 -1.096795 -0.474294 0.824008 4 1 0 1.241745 -1.170986 0.001553 5 1 0 1.241752 0.584147 -1.014877 6 1 0 1.241753 0.586835 1.013325 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 3.157625 2.028207 0.000000 6 H 2.575005 3.157625 2.575003 2.028205 2.028204 7 B 2.244879 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 0.078410 -0.839755 -1.181346 2 1 0 -0.873620 0.497203 -1.047129 3 1 0 0.765985 0.650584 -1.047335 4 1 0 -0.097535 1.044488 1.346356 5 1 0 -0.944384 -0.791059 1.181320 6 1 0 1.075004 -0.602161 1.181068 7 5 0 0.008320 -0.087699 0.932650 8 7 0 -0.006494 0.068456 -0.728027 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684644 17.4992528 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 40.4349517989 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) = -83.2246884696 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 1.87D+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 1.13D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.03D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.88D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.30D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 9.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 125 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 -- -14.41343 -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 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 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 2.44309 2.44798 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 -- 4.11335 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 -0.12043 -0.24615 2 2S -0.00040 0.00134 0.01201 -0.06794 -0.13886 3 3PX 0.00001 -0.00001 -0.00166 0.01124 -0.00460 4 3PY -0.00008 0.00011 0.01781 -0.00279 -0.00828 5 3PZ -0.00004 0.00024 0.00699 -0.00325 -0.00664 6 2 H 1S 0.00022 0.00012 0.13830 -0.15295 0.22737 7 2S -0.00040 0.00134 0.01201 -0.08628 0.12827 8 3PX -0.00007 0.00012 0.01682 -0.00056 0.00994 9 3PY 0.00004 -0.00008 -0.00816 0.01165 0.00242 10 3PZ -0.00003 0.00022 0.00439 -0.00257 0.00559 11 3 H 1S 0.00022 0.00012 0.13830 0.27338 0.01877 12 2S -0.00040 0.00134 0.01201 0.15422 0.01059 13 3PX 0.00006 -0.00011 -0.01502 -0.00707 -0.00754 14 3PY 0.00005 -0.00010 -0.01113 -0.00667 0.00945 15 3PZ -0.00003 0.00022 0.00439 0.00599 0.00141 16 4 H 1S 0.00004 -0.00063 0.00783 0.00887 0.01813 17 2S 0.00008 0.00507 0.00792 0.00850 0.01738 18 3PX 0.00000 0.00003 0.00012 0.00083 -0.00037 19 3PY -0.00002 -0.00028 -0.00125 -0.00009 -0.00038 20 3PZ 0.00002 -0.00012 -0.00096 -0.00028 -0.00057 21 5 H 1S 0.00004 -0.00063 0.00783 -0.02014 -0.00138 22 2S 0.00008 0.00507 0.00792 -0.01930 -0.00132 23 3PX 0.00001 0.00024 0.00109 -0.00032 -0.00055 24 3PY 0.00001 0.00018 0.00085 -0.00036 0.00072 25 3PZ 0.00002 -0.00008 -0.00077 0.00056 0.00011 26 6 H 1S 0.00004 -0.00063 0.00783 0.01127 -0.01675 27 2S 0.00008 0.00507 0.00792 0.01080 -0.01605 28 3PX -0.00001 -0.00027 -0.00123 0.00009 0.00055 29 3PY 0.00000 0.00013 0.00063 0.00082 0.00026 30 3PZ 0.00002 -0.00008 -0.00077 -0.00026 0.00051 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 -0.00001 -0.00037 0.04047 -0.02470 34 2PY 0.00002 0.00014 0.00389 0.02462 0.04028 35 2PZ -0.00021 -0.00145 -0.04134 0.00195 0.00401 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00001 0.00008 -0.00154 0.00094 38 3PY -0.00002 -0.00013 -0.00087 -0.00094 -0.00153 39 3PZ 0.00024 0.00133 0.00930 -0.00007 -0.00015 40 4XX 0.00000 -0.00921 -0.00343 -0.00031 -0.00070 41 4YY 0.00000 -0.00921 -0.00328 0.00082 0.00176 42 4ZZ 0.00046 -0.00924 0.01329 -0.00052 -0.00106 43 4XY 0.00000 0.00000 -0.00002 -0.00032 -0.00017 44 4XZ 0.00000 0.00000 0.00017 -0.00629 0.00381 45 4YZ -0.00005 0.00000 -0.00182 -0.00372 -0.00604 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 -0.00001 0.00000 -0.00057 0.42238 -0.25774 49 2PY 0.00008 0.00003 0.00599 0.25697 0.42033 50 2PZ -0.00085 -0.00036 -0.06366 0.02040 0.04183 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00002 -0.00019 0.21605 -0.13183 53 3PY -0.00003 -0.00016 0.00195 0.13144 0.21499 54 3PZ 0.00033 0.00170 -0.02077 0.01043 0.02139 55 4XX -0.00828 -0.00020 -0.00880 0.00305 0.01213 56 4YY -0.00828 -0.00020 -0.00879 -0.00162 -0.00920 57 4ZZ -0.00847 -0.00058 -0.00783 -0.00143 -0.00293 58 4XY 0.00000 0.00000 0.00000 0.01524 -0.00489 59 4XZ 0.00000 0.00000 0.00001 -0.01528 0.00959 60 4YZ 0.00002 0.00004 -0.00011 -0.01046 -0.01755 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 -0.03205 0.05798 -0.06482 2 2S -0.03295 -0.06123 -0.03373 0.06102 -0.84306 3 3PX 0.00064 0.00036 0.00156 0.00072 -0.00108 4 3PY -0.00684 -0.00384 -0.00049 0.00122 0.01157 5 3PZ 0.00758 0.00963 0.00104 -0.00188 0.00352 6 2 H 1S -0.06601 -0.04112 -0.03419 -0.05675 -0.06483 7 2S -0.03295 -0.06123 -0.03598 -0.05972 -0.84306 8 3PX -0.00549 -0.00258 0.00011 -0.00121 0.01084 9 3PY 0.00177 0.00029 0.00146 -0.00059 -0.00517 10 3PZ 0.00845 0.01004 0.00131 0.00190 0.00184 11 3 H 1S -0.06601 -0.04112 0.06624 -0.00123 -0.06482 12 2S -0.03295 -0.06123 0.06971 -0.00130 -0.84306 13 3PX 0.00507 0.00248 -0.00090 0.00101 -0.00969 14 3PY 0.00276 0.00076 -0.00045 -0.00139 -0.00709 15 3PZ 0.00844 0.01004 -0.00230 -0.00010 0.00185 16 4 H 1S 0.10019 -0.13724 -0.13153 0.23793 0.01760 17 2S 0.07595 -0.14667 -0.15390 0.27840 -0.10498 18 3PX 0.00065 -0.00056 -0.00495 -0.00220 0.00020 19 3PY -0.00698 0.00600 0.00201 -0.00468 -0.00208 20 3PZ -0.00363 -0.00009 0.00264 -0.00477 0.00442 21 5 H 1S 0.10019 -0.13724 0.27182 -0.00506 0.01760 22 2S 0.07595 -0.14668 0.31805 -0.00592 -0.10497 23 3PX 0.00594 -0.00489 0.00445 -0.00322 0.00140 24 3PY 0.00449 -0.00339 0.00376 0.00433 0.00053 25 3PZ -0.00260 -0.00093 -0.00466 0.00053 0.00465 26 6 H 1S 0.10019 -0.13724 -0.14029 -0.23287 0.01760 27 2S 0.07595 -0.14668 -0.16415 -0.27248 -0.10496 28 3PX -0.00667 0.00543 0.00070 0.00555 -0.00147 29 3PY 0.00331 -0.00242 -0.00564 0.00015 0.00026 30 3PZ -0.00260 -0.00093 0.00203 0.00422 0.00465 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16416 0.00000 0.00000 0.01916 33 2PX -0.00066 -0.00209 -0.30941 -0.21070 0.00105 34 2PY 0.00693 0.02199 -0.21004 0.30789 -0.01106 35 2PZ -0.07375 -0.23390 -0.01699 0.03083 0.11759 36 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 37 3PX -0.00011 -0.00044 -0.13000 -0.08853 0.00198 38 3PY 0.00119 0.00468 -0.08825 0.12935 -0.02093 39 3PZ -0.01266 -0.04974 -0.00714 0.01295 0.22270 40 4XX -0.00312 -0.01771 0.00651 -0.01998 -0.00123 41 4YY -0.00300 -0.01729 -0.00596 0.01897 -0.00127 42 4ZZ 0.01016 0.03120 -0.00056 0.00101 -0.00565 43 4XY -0.00001 -0.00005 0.02335 0.00791 0.00000 44 4XZ 0.00014 0.00050 -0.00282 -0.00242 -0.00005 45 4YZ -0.00144 -0.00531 -0.00422 0.00692 0.00048 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19937 48 2PX 0.00348 0.00338 0.05941 0.04046 -0.00142 49 2PY -0.03662 -0.03558 0.04033 -0.05912 0.01503 50 2PZ 0.38941 0.37838 0.00326 -0.00592 -0.15980 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX 0.00219 0.00227 0.01928 0.01313 -0.00268 53 3PY -0.02308 -0.02397 0.01308 -0.01918 0.02821 54 3PZ 0.24541 0.25490 0.00106 -0.00192 -0.29999 55 4XX -0.00143 0.00033 0.00154 -0.00540 -0.04114 56 4YY -0.00140 0.00024 -0.00027 0.00310 -0.04103 57 4ZZ 0.00288 -0.01045 -0.00127 0.00230 -0.02864 58 4XY 0.00000 0.00001 0.00720 0.00295 -0.00001 59 4XZ 0.00004 -0.00011 -0.01251 -0.00864 0.00013 60 4YZ -0.00047 0.00117 -0.00903 0.01342 -0.00136 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18567 0.22063 0.22063 1 1 H 1S -0.00021 0.13876 0.04232 0.04560 0.02968 2 2S -0.00243 1.57183 0.43322 0.08659 0.05636 3 3PX 0.00813 0.00039 0.00023 -0.00083 0.00115 4 3PY 0.00077 -0.00405 -0.00241 0.00055 0.00052 5 3PZ 0.00001 -0.00613 0.00378 -0.01549 -0.01009 6 2 H 1S 0.12028 -0.06919 0.04232 0.00291 -0.05433 7 2S 1.36246 -0.78381 0.43321 0.00552 -0.10318 8 3PX -0.00199 0.00508 -0.00183 -0.00065 0.00103 9 3PY 0.00581 0.00518 0.00048 -0.00117 -0.00221 10 3PZ -0.00441 0.00330 0.00407 -0.00110 0.01832 11 3 H 1S -0.12007 -0.06957 0.04232 -0.04850 0.02464 12 2S -1.36003 -0.78802 0.43322 -0.09212 0.04680 13 3PX -0.00086 -0.00595 0.00171 -0.00020 0.00103 14 3PY -0.00609 0.00413 0.00081 -0.00258 0.00001 15 3PZ 0.00440 0.00332 0.00407 0.01631 -0.00842 16 4 H 1S 0.00001 -0.00729 -0.04528 -0.08731 -0.05684 17 2S -0.00004 0.02727 -0.31448 -1.58768 -1.03354 18 3PX -0.00214 0.00000 0.00048 0.00937 -0.01439 19 3PY -0.00020 -0.00007 -0.00511 0.00086 -0.00136 20 3PZ 0.00001 -0.00360 0.01279 -0.00015 -0.00009 21 5 H 1S 0.00631 0.00366 -0.04528 0.09289 -0.04719 22 2S -0.02359 -0.01367 -0.31445 1.68890 -0.85815 23 3PX -0.00089 0.00092 0.00331 -0.00454 -0.00887 24 3PY 0.00038 -0.00180 0.00101 0.00631 0.01250 25 3PZ 0.00316 0.00163 0.01334 0.00079 0.00118 26 6 H 1S -0.00632 0.00364 -0.04528 -0.00557 0.10404 27 2S 0.02363 -0.01360 -0.31440 -0.10129 1.89175 28 3PX -0.00080 -0.00058 -0.00343 0.00719 0.00042 29 3PY -0.00053 -0.00194 0.00038 0.01559 0.00080 30 3PZ -0.00316 0.00162 0.01334 0.00139 0.00024 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 0.03231 -0.00296 0.00320 0.14096 -0.26800 34 2PY 0.00297 0.03217 -0.03378 0.26695 0.14013 35 2PZ -0.00001 0.00305 0.35934 0.02384 0.01555 36 3S 0.00000 0.00000 -0.16972 0.00007 -0.00002 37 3PX -0.13988 0.01281 0.01207 0.88142 -1.67570 38 3PY -0.01287 -0.13927 -0.12754 1.66913 0.87619 39 3PZ 0.00004 -0.01321 1.35674 0.14907 0.09730 40 4XX 0.00067 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0.00000 0.60216 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13244 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20196 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00516 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00614 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 0.12922 53 3PY 0.00000 0.00000 0.13030 54 3PZ 0.00000 0.00000 0.00000 0.25241 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00520 0.00000 0.00000 0.00000 0.00001 57 4ZZ -0.00762 0.00000 0.00000 0.00000 0.00005 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 0.00049 57 4ZZ 0.00011 0.00054 58 4XY 0.00000 0.00000 0.00063 59 4XZ 0.00000 0.00000 0.00000 0.00111 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00424 4 3PY 0.01261 5 3PZ 0.00712 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01170 9 3PY 0.00595 10 3PZ 0.00632 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01017 14 3PY 0.00748 15 3PZ 0.00632 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00109 19 3PY 0.00337 20 3PZ 0.00114 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00276 24 3PY 0.00205 25 3PZ 0.00080 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00321 29 3PY 0.00160 30 3PZ 0.00080 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60230 34 2PY 0.59981 35 2PZ 0.31783 36 3S 0.33515 37 3PX 0.25532 38 3PY 0.25347 39 3PZ 0.04461 40 4XX 0.01264 41 4YY 0.01166 42 4ZZ 0.00879 43 4XY 0.01016 44 4XZ 0.00219 45 4YZ 0.00403 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80978 50 2PZ 0.92202 51 3S 0.84749 52 3PX 0.43258 53 3PY 0.43379 54 3PZ 0.57163 55 4XX -0.01096 56 4YY -0.01192 57 4ZZ -0.01295 58 4XY 0.00563 59 4XZ 0.00702 60 4YZ 0.00894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418973 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021357 0.418970 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766713 -0.020037 -0.020039 5 H -0.001439 -0.001439 0.003400 -0.020037 0.766710 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020039 -0.020037 0.766707 7 B -0.017534 -0.017535 -0.017535 0.417343 0.417343 0.417345 8 N 0.338483 0.338485 0.338485 -0.027546 -0.027545 -0.027546 7 8 1 H -0.017534 0.338483 2 H -0.017535 0.338485 3 H -0.017535 0.338485 4 H 0.417343 -0.027546 5 H 0.417343 -0.027545 6 H 0.417345 -0.027546 7 B 3.582100 0.182849 8 N 0.182849 6.475917 Mulliken charges: 1 1 H 0.302272 2 H 0.302274 3 H 0.302273 4 H -0.116955 5 H -0.116955 6 H -0.116951 7 B 0.035624 8 N -0.591581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315237 8 N 0.315237 APT charges: 1 1 H 0.180579 2 H 0.180593 3 H 0.180584 4 H -0.235379 5 H -0.235397 6 H -0.235376 7 B 0.527731 8 N -0.363335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178421 8 N 0.178421 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0494 Y= 0.5210 Z= -5.5405 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5798 ZZ= -16.1035 XY= 0.0004 XZ= -0.0047 YZ= 0.0497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1730 ZZ= -0.3507 XY= 0.0004 XZ= -0.0047 YZ= 0.0497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6537 YYY= 0.7631 ZZZ= -18.3656 XYY= 0.3648 XXY= 2.2823 XXZ= -7.9252 XZZ= -0.0185 YZZ= 0.1946 YYZ= -8.1668 XYZ= 0.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2943 YYYY= -35.2106 ZZZZ= -106.0810 XXXY= -0.0101 XXXZ= -0.1080 YYYX= 0.0971 YYYZ= 4.1007 ZZZX= -0.3216 ZZZY= 3.3900 XXYY= -11.4023 XXZZ= -23.5618 YYZZ= -23.3796 XXYZ= 0.3862 YYXZ= -0.3178 ZZXY= -0.0169 N-N= 4.043495179894D+01 E-N=-2.729564761854D+02 KE= 8.236638458902D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674655 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347936 5 O -0.547839 1.347937 6 O -0.503766 1.216537 7 O -0.346818 1.213976 8 O -0.266991 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063500 11 V 0.105803 1.056159 12 V 0.105803 1.056161 13 V 0.185673 1.078819 14 V 0.220632 0.666548 15 V 0.220633 0.666548 16 V 0.249556 1.207402 17 V 0.455001 1.389709 18 V 0.455002 1.389709 19 V 0.478551 1.641509 20 V 0.652939 1.724203 21 V 0.652942 1.724198 22 V 0.668618 2.060959 23 V 0.788713 2.228179 24 V 0.801332 2.818010 25 V 0.801333 2.818012 26 V 0.887371 2.302812 27 V 0.956545 2.076314 28 V 0.956546 2.076315 29 V 0.999415 2.325148 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441477 2.589154 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660680 2.851514 36 V 1.760699 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442019 41 V 2.180919 3.442019 42 V 2.270286 3.109387 43 V 2.270287 3.109383 44 V 2.294349 3.614707 45 V 2.443094 3.301695 46 V 2.443095 3.301692 47 V 2.447985 3.174355 48 V 2.691516 3.490046 49 V 2.691517 3.490049 50 V 2.724466 3.721892 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391615 54 V 3.163384 5.630174 55 V 3.218764 4.592786 56 V 3.218767 4.592796 57 V 3.401667 5.212724 58 V 3.401668 5.212716 59 V 3.637070 7.738852 60 V 4.113345 9.217329 Total kinetic energy from orbitals= 8.236638458902D+01 Exact polarizability: 24.110 0.001 24.100 -0.011 0.108 22.964 Approx polarizability: 31.244 0.004 31.201 -0.043 0.457 26.386 ******************************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 and MOs 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) 0.00022 2.30285 4 H 1 py Ryd( 2p) 0.00055 2.86157 5 H 1 pz Ryd( 2p) 0.00032 2.42313 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00050 2.81082 9 H 2 py Ryd( 2p) 0.00029 2.42279 10 H 2 pz Ryd( 2p) 0.00030 2.35394 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) 0.00045 2.70512 14 H 3 py Ryd( 2p) 0.00034 2.52840 15 H 3 pz Ryd( 2p) 0.00030 2.35403 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00002 2.33625 19 H 4 py Ryd( 2p) 0.00026 2.86344 20 H 4 pz Ryd( 2p) 0.00011 2.37185 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00019 2.71011 24 H 5 py Ryd( 2p) 0.00012 2.53931 25 H 5 pz Ryd( 2p) 0.00007 2.32213 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) 0.00024 2.80660 29 H 6 py Ryd( 2p) 0.00007 2.44288 30 H 6 pz Ryd( 2p) 0.00007 2.32208 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 0.80498 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.95388 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.94911 0.11533 38 B 7 py Ryd( 3p) 0.00098 0.44982 39 B 7 pz Val( 2p) 0.41011 0.09593 40 B 7 pz Ryd( 3p) 0.00132 0.48300 41 B 7 dxy Ryd( 3d) 0.00095 2.01005 42 B 7 dxz Ryd( 3d) 0.00006 1.67615 43 B 7 dyz Ryd( 3d) 0.00015 1.74123 44 B 7 dx2y2 Ryd( 3d) 0.00089 1.95380 45 B 7 dz2 Ryd( 3d) 0.00140 1.93299 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 1.39020 49 N 8 S Ryd( 4S) 0.00000 3.83676 50 N 8 px Val( 2p) 1.44431 -0.27996 51 N 8 px Ryd( 3p) 0.00047 0.76248 52 N 8 py Val( 2p) 1.44590 -0.28014 53 N 8 py Ryd( 3p) 0.00049 0.76281 54 N 8 pz Val( 2p) 1.62549 -0.30099 55 N 8 pz Ryd( 3p) 0.00334 0.79963 56 N 8 dxy Ryd( 3d) 0.00039 2.43472 57 N 8 dxz Ryd( 3d) 0.00101 2.11237 58 N 8 dyz Ryd( 3d) 0.00118 2.21928 59 N 8 dx2y2 Ryd( 3d) 0.00020 2.33621 60 N 8 dz2 Ryd( 3d) 0.00007 2.29779 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 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 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 0.0028 -0.0305 -0.0078 ( 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 -0.0726 -0.0013 0.7767 0.0140 0.4187 0.0059 0.0017 0.0019 -0.0208 0.0093 -0.0013 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 -0.0284 0.0134 -0.0034 ( 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 0.7445 0.0133 -0.3708 -0.0065 0.3035 0.0038 0.0103 -0.0170 0.0084 -0.0068 0.0037 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 -0.0254 -0.0184 0.0034 ( 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 0.6628 0.0119 0.5024 0.0088 -0.3037 -0.0038 0.0121 -0.0152 -0.0114 0.0025 -0.0037 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 0.0014 -0.0153 -0.0095 ( 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 -0.0737 0.0008 0.7878 -0.0084 0.3017 0.0147 -0.0046 -0.0008 0.0088 -0.0243 -0.0147 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 0.0131 0.0101 -0.0072 ( 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 -0.6638 0.0058 -0.4914 0.0026 0.1867 0.0157 0.0241 -0.0013 -0.0007 0.0082 -0.0159 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 -0.0148 0.0075 -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 0.7435 -0.0062 -0.3598 0.0014 0.1866 0.0157 -0.0195 0.0014 -0.0005 0.0164 -0.0159 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 -0.0081 -0.0002 0.0859 0.0024 -0.9135 -0.0260 -0.0001 0.0008 -0.0082 -0.0004 0.0500 ( 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 0.0071 -0.0004 -0.0752 0.0041 0.7994 -0.0432 0.0000 0.0000 0.0004 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 -0.0065 0.0687 -0.2889 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9957 0.0931 -0.0001 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0212 -0.2257 0.9276 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 0.0351 0.0103 -0.2948 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4175 0.9050 0.0816 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1175 -0.0312 0.9471 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 -0.0365 0.0036 -0.2948 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5781 0.8119 0.0816 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1214 -0.0087 0.9471 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 -0.0044 0.0470 -0.1346 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.24%)p99.99( 99.76%) 25. (0.00001) RY*( 4) H 4 s( 1.82%)p53.83( 98.18%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0292 -0.0068 -0.1394 27. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 28. (0.00001) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.26( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0300 -0.0013 -0.1394 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.25( 98.05%) 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 0.0014 -0.0001 -0.0084 0.1443 -0.2308 0.0016 -0.0370 0.0038 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 -0.0006 0.0133 0.9572 0.0013 0.0900 0.0326 0.0021 -0.2510 0.0988 -0.0403 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0004 -0.0086 -0.0044 0.0904 0.0468 -0.9618 -0.0003 0.0033 -0.0347 -0.0016 0.2120 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( 2.40%)d40.72( 97.60%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.22%)d18.16( 94.78%) 41. (0.00000) RY*( 8) B 7 s( 0.02%)p99.99( 6.51%)d99.99( 93.47%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.13%)d87.24( 98.87%) 43. (0.00000) RY*(10) B 7 s( 0.73%)p 7.00( 5.10%)d99.99( 94.17%) 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 -0.0003 -0.0055 0.0033 0.0574 -0.0348 -0.6106 0.0002 -0.0024 0.0247 0.0012 -0.1515 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 0.0257 0.0561 0.0001 0.0003 -0.0002 -0.0005 -0.3024 0.9486 0.0023 0.0687 -0.0143 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0003 0.0256 0.0558 0.0024 0.0052 -0.0505 -0.0074 0.9766 -0.1206 0.1589 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.33%)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( 99.65%)d 0.00( 0.35%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.33( 0.61%)d52.79( 97.55%) 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 0.0028 -0.0305 -0.0078 ( 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 -0.0726 -0.0013 0.7767 0.0140 0.4187 0.0059 0.0017 0.0019 -0.0208 0.0093 -0.0013 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 -0.0284 0.0134 -0.0034 ( 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 0.7445 0.0133 -0.3708 -0.0065 0.3035 0.0038 0.0103 -0.0170 0.0084 -0.0068 0.0037 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 -0.0254 -0.0184 0.0034 ( 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 0.6628 0.0119 0.5024 0.0088 -0.3037 -0.0038 0.0121 -0.0152 -0.0114 0.0025 -0.0037 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0014 0.0153 0.0095 ( 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 0.0737 -0.0008 -0.7878 0.0084 -0.3017 -0.0147 0.0046 0.0008 -0.0088 0.0243 0.0147 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0131 -0.0101 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 0.6638 -0.0058 0.4914 -0.0026 -0.1867 -0.0157 -0.0241 0.0013 0.0007 -0.0082 0.0159 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0148 -0.0075 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 -0.7435 0.0062 0.3598 -0.0014 -0.1866 -0.0157 0.0195 -0.0014 0.0005 -0.0164 0.0159 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 -0.0081 -0.0002 0.0859 0.0024 -0.9135 -0.0260 -0.0001 0.0008 -0.0082 -0.0004 0.0500 ( 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 0.0071 -0.0004 -0.0752 0.0041 0.7994 -0.0432 0.0000 0.0000 0.0004 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 63.6 95.3 -- -- -- 118.1 275.3 1.7 2. BD ( 1) H 2 - N 8 71.7 333.7 -- -- -- 110.0 153.5 1.7 3. BD ( 1) H 3 - N 8 71.7 217.0 -- -- -- 110.0 37.2 1.7 4. BD ( 1) H 4 - B 7 110.0 275.3 -- -- -- 68.0 95.3 2.0 5. BD ( 1) H 5 - B 7 101.9 36.4 -- -- -- 76.1 216.6 2.0 6. BD ( 1) H 6 - B 7 101.8 154.3 -- -- -- 76.1 334.1 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 0.52 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 0.72000 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15136 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72001 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15135 17. RY*( 4) H 2 0.00001 2.96012 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 0.83237 23. RY*( 2) H 4 0.00001 2.33627 24. RY*( 3) H 4 0.00001 2.86671 25. RY*( 4) H 4 0.00001 2.33611 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.71170 28. RY*( 3) H 5 0.00001 2.53921 29. RY*( 4) H 5 0.00001 2.28819 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.80836 32. RY*( 3) H 6 0.00001 2.44261 33. RY*( 4) H 6 0.00001 2.28813 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 3.51455 39. RY*( 6) B 7 0.00000 1.96789 40. RY*( 7) B 7 0.00000 1.61384 41. RY*( 8) B 7 0.00000 1.66646 42. RY*( 9) B 7 0.00000 1.92208 43. RY*( 10) B 7 0.00000 1.83110 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28890 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95479 48. RY*( 5) N 8 0.00000 3.82268 49. RY*( 6) N 8 0.00000 2.25276 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 0.76587 52. RY*( 9) N 8 0.00000 2.25206 53. RY*( 10) N 8 0.00000 2.29884 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 --- -0.0013 -0.0012 -0.0008 8.5849 18.7717 41.6769 Low frequencies --- 266.4574 632.1530 638.6925 Diagonal vibrational polarizability: 2.5473164 2.5688430 5.0058596 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 -- 266.4568 632.1524 638.6925 Red. masses -- 1.0078 5.0002 1.0451 Frc consts -- 0.0422 1.1773 0.2512 IR Inten -- 0.0000 14.0495 3.5541 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.04 0.00 0.00 -0.03 0.35 -0.03 -0.23 0.55 2 1 -0.19 -0.41 -0.04 0.00 -0.03 0.37 -0.04 -0.19 -0.18 3 1 -0.26 0.36 0.04 0.00 -0.03 0.35 -0.01 -0.16 -0.42 4 1 0.36 0.03 0.00 0.00 0.00 -0.29 -0.02 -0.15 0.43 5 1 -0.21 0.30 0.03 0.02 0.05 -0.29 0.00 -0.10 -0.33 6 1 -0.15 -0.33 -0.03 -0.03 0.04 -0.27 -0.04 -0.13 -0.14 7 5 0.00 0.00 0.00 0.00 0.04 -0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 -0.03 0.36 0.01 0.05 0.00 4 5 6 A A A Frequencies -- 639.5257 1069.1467 1069.4799 Red. masses -- 1.0453 1.3344 1.3342 Frc consts -- 0.2519 0.8987 0.8991 IR Inten -- 3.5602 40.4798 40.4772 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.04 -0.14 -0.06 0.10 -0.40 -0.11 -0.05 0.18 2 1 -0.17 -0.04 0.56 -0.02 0.06 0.37 -0.08 -0.10 0.26 3 1 -0.19 0.09 -0.42 -0.07 0.10 0.06 -0.07 0.01 -0.44 4 1 -0.15 0.02 -0.11 0.08 -0.08 0.57 0.15 0.05 -0.25 5 1 -0.13 0.07 -0.32 0.09 -0.13 -0.08 0.05 -0.05 0.62 6 1 -0.11 -0.04 0.44 -0.02 -0.05 -0.51 0.07 0.15 -0.36 7 5 0.03 0.00 0.00 -0.07 0.12 0.01 -0.12 -0.07 -0.01 8 7 0.05 -0.01 0.00 0.05 -0.09 -0.01 0.09 0.05 0.00 7 8 9 A A A Frequencies -- 1196.3435 1203.6897 1203.8984 Red. masses -- 1.1451 1.0607 1.0612 Frc consts -- 0.9656 0.9055 0.9062 IR Inten -- 109.0086 3.4961 3.5766 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 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 4 1 -0.02 0.23 -0.53 0.60 0.15 -0.15 0.45 -0.08 0.21 5 1 -0.14 -0.06 -0.55 0.35 -0.58 -0.17 -0.28 0.20 -0.25 6 1 0.14 -0.04 -0.55 -0.15 -0.04 0.29 0.30 0.68 0.08 7 5 0.00 -0.01 0.11 -0.06 0.04 0.00 -0.04 -0.06 0.00 8 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.1066 1676.0346 1676.3843 Red. masses -- 1.1791 1.0555 1.0556 Frc consts -- 1.2273 1.7470 1.7478 IR Inten -- 113.4948 27.5440 27.5721 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.26 0.51 0.67 0.14 -0.12 0.33 -0.13 0.24 2 1 -0.19 0.04 0.54 -0.11 0.09 0.30 0.32 0.67 0.04 3 1 0.18 0.07 0.54 0.28 -0.53 -0.22 -0.35 0.30 -0.20 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.01 -0.11 -0.06 0.02 0.00 -0.02 -0.06 -0.01 13 14 15 A A A Frequencies -- 2470.3326 2530.2647 2530.4253 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6739 4.2159 4.2163 IR Inten -- 67.2071 231.3278 231.3285 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.05 0.54 0.20 -0.07 0.70 0.27 0.01 -0.28 -0.11 5 1 -0.45 -0.34 0.12 0.50 0.36 -0.14 0.39 0.30 -0.11 6 1 0.51 -0.24 0.12 -0.11 0.04 -0.03 0.71 -0.34 0.18 7 5 0.00 0.00 -0.04 -0.03 -0.10 -0.01 -0.10 0.03 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 -- 3462.4027 3579.2502 3579.3438 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2540 8.2432 8.2436 IR Inten -- 2.5094 27.9160 27.9238 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.53 0.23 -0.07 0.66 0.32 0.01 -0.31 -0.15 2 1 0.50 -0.24 0.15 -0.07 0.02 -0.02 0.69 -0.34 0.25 3 1 -0.45 -0.33 0.15 0.51 0.37 -0.20 0.35 0.28 -0.14 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 -0.08 -0.01 -0.08 0.03 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 103.13247 103.13250 X 0.00888 0.00000 0.99996 Y -0.09361 0.99561 0.00083 Z 0.99557 0.09362 -0.00884 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 183943.4 (Joules/Mol) 43.96352 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.37 909.53 918.93 920.13 1538.26 (Kelvin) 1538.74 1721.27 1731.84 1732.14 1912.29 2411.44 2411.94 3554.25 3640.48 3640.71 4981.62 5149.74 5149.87 Zero-point correction= 0.070060 (Hartree/Particle) Thermal correction to Energy= 0.073900 Thermal correction to Enthalpy= 0.074844 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154628 Sum of electronic and thermal Energies= -83.150788 Sum of electronic and thermal Enthalpies= -83.149844 Sum of electronic and thermal Free Energies= -83.178124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.373 12.007 59.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.596 6.045 3.091 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.381866D-21 -21.418089 -49.316973 Total V=0 0.641737D+11 10.807357 24.884860 Vib (Bot) 0.969993D-32 -32.013231 -73.713189 Vib (Bot) 1 0.726604D+00 -0.138702 -0.319373 Vib (V=0) 0.163010D+01 0.212215 0.488643 Vib (V=0) 1 0.138202D+01 0.140513 0.323544 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 0.000041160 -0.000106836 -0.000003553 2 1 0.000058195 0.000047089 0.000087918 3 1 0.000050151 0.000050334 -0.000089708 4 1 -0.000031889 0.000113456 0.000003414 5 1 -0.000035421 -0.000056368 0.000098257 6 1 -0.000042081 -0.000050948 -0.000099299 7 5 0.000007555 -0.000001319 -0.000004055 8 7 -0.000047669 0.000004592 0.000007026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113456 RMS 0.000059225 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 --- 0.00271 0.01756 0.01761 0.04247 0.05834 Eigenvalues --- 0.05834 0.08906 0.08910 0.12354 0.14020 Eigenvalues --- 0.14028 0.19801 0.30416 0.50809 0.50811 Eigenvalues --- 0.61157 0.94694 0.94697 Angle between quadratic step and forces= 45.49 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000013 0.000007 -0.000002 0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00004 0.00000 0.00031 0.00031 -2.07235 Y1 1.79667 -0.00011 0.00000 -0.00020 -0.00018 1.79649 Z1 -0.00237 0.00000 0.00000 0.00010 0.00012 -0.00225 X2 -2.07264 0.00006 0.00000 0.00077 0.00075 -2.07189 Y2 -0.90039 0.00005 0.00000 0.00017 0.00019 -0.90020 Z2 -1.55478 0.00009 0.00000 0.00010 0.00011 -1.55467 X3 -2.07264 0.00005 0.00000 0.00056 0.00055 -2.07209 Y3 -0.89629 0.00005 0.00000 -0.00003 -0.00001 -0.89630 Z3 1.55715 -0.00009 0.00000 -0.00022 -0.00021 1.55694 X4 2.34656 -0.00003 0.00000 -0.00055 -0.00057 2.34599 Y4 -2.21284 0.00011 0.00000 0.00046 0.00047 -2.21237 Z4 0.00293 0.00000 0.00000 0.00006 0.00006 0.00300 X5 2.34657 -0.00004 0.00000 -0.00043 -0.00044 2.34613 Y5 1.10388 -0.00006 0.00000 -0.00036 -0.00036 1.10352 Z5 -1.91784 0.00010 0.00000 0.00038 0.00038 -1.91746 X6 2.34657 -0.00004 0.00000 -0.00043 -0.00043 2.34614 Y6 1.10896 -0.00005 0.00000 -0.00019 -0.00019 1.10877 Z6 1.91491 -0.00010 0.00000 -0.00051 -0.00051 1.91440 X7 1.77030 0.00001 0.00000 -0.00045 -0.00046 1.76984 Y7 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X8 -1.38189 -0.00005 0.00000 0.00030 0.00029 -1.38161 Y8 0.00000 0.00000 0.00000 0.00007 0.00009 0.00009 Z8 0.00000 0.00001 0.00000 0.00004 0.00006 0.00006 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.731140D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-009|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JR81 7|08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 Frequency and MOs||0,1|H,-1.096802,0.950757,-0.001255|H,-1 .096793,-0.476468,-0.822754|H,-1.096795,-0.474294,0.824008|H,1.241745, -1.170986,0.001553|H,1.241752,0.584147,-1.014877|H,1.241753,0.586835,1 .013325|B,0.936801,0.000001,0.|N,-0.731267,0.000001,0.||Version=EM64W- G09RevD.01|State=1-A|HF=-83.2246885|RMSD=5.048e-009|RMSF=5.923e-005|Ze roPoint=0.0700603|Thermal=0.0739002|Dipole=-2.189487,0.0000035,-0.0000 018|DipoleDeriv=0.1660133,0.0606327,-0.0000862,0.0372032,0.1719116,0.0 000354,-0.0000564,0.0000441,0.2038122,0.1660585,-0.0303538,-0.0523965, -0.0186595,0.195791,-0.0138353,-0.0322199,-0.0138376,0.1799294,0.16603 33,-0.0302137,0.052497,-0.0185715,0.1958697,0.0137965,0.0322698,0.0137 897,0.1798488,-0.1964507,-0.0138379,0.0000767,0.0880187,-0.4051235,0.0 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 20:23:56 2019.