Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yf1716\Year two MO lab\YF1_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.09695 0.5889 0.74621 H 1.09695 -0.94069 0.1369 H 1.09695 0.35178 -0.88311 H -1.24139 -0.72534 -0.91907 H -1.2414 -0.43327 1.0877 H -1.2414 1.15861 -0.16863 B -0.93721 0. 0. N 0.73134 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 1.096950 0.588903 0.746208 2 1 0 1.096950 -0.940687 0.136901 3 1 0 1.096949 0.351783 -0.883110 4 1 0 -1.241391 -0.725343 -0.919071 5 1 0 -1.241397 -0.433270 1.087697 6 1 0 -1.241399 1.158610 -0.168629 7 5 0 -0.937209 0.000000 0.000000 8 7 0 0.731341 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646481 0.000000 3 H 1.646482 1.646481 0.000000 4 H 3.157251 2.574740 2.574748 0.000000 5 H 2.574746 2.574753 3.157254 2.027911 0.000000 6 H 2.574756 3.157257 2.574747 2.027916 2.027914 7 B 2.245314 2.245314 2.245314 1.209686 1.209685 8 N 1.018480 1.018482 1.018481 2.294011 2.294015 6 7 8 6 H 0.000000 7 B 1.209688 0.000000 8 N 2.294017 1.668550 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 0.743217 0.598135 -1.093981 2 1 0 0.141591 -0.934474 -1.101655 3 1 0 -0.884891 0.352847 -1.095170 4 1 0 -0.915389 -0.736164 1.237736 5 1 0 1.089888 -0.434030 1.239208 6 1 0 -0.174408 1.151507 1.247196 7 5 0 0.000024 -0.004702 0.937197 8 7 0 -0.000018 0.003670 -0.731332 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911917 17.4949157 17.4949102 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 40.4354478670 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=2587035. 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) = -83.2246882076 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.03D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.45D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.78D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -- -14.41333 -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 -- 0.65287 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80146 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 -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 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 0.22565 0.15551 2 2S -0.00040 0.00134 0.01202 0.12730 0.08773 3 3PX 0.00006 -0.00010 -0.01444 -0.00171 -0.01040 4 3PY 0.00005 -0.00008 -0.01154 -0.01023 0.00451 5 3PZ -0.00003 0.00023 0.00522 0.00534 0.00374 6 2 H 1S 0.00022 0.00012 0.13834 0.02185 -0.27317 7 2S -0.00040 0.00134 0.01202 0.01233 -0.15412 8 3PX 0.00001 -0.00002 -0.00275 0.01189 0.00235 9 3PY -0.00008 0.00013 0.01823 0.00254 -0.00904 10 3PZ -0.00003 0.00023 0.00537 0.00053 -0.00657 11 3 H 1S 0.00022 0.00012 0.13834 -0.24750 0.11766 12 2S -0.00040 0.00134 0.01202 -0.13963 0.06638 13 3PX -0.00007 0.00012 0.01719 -0.00595 0.00775 14 3PY 0.00003 -0.00005 -0.00677 0.00798 0.00876 15 3PZ -0.00003 0.00023 0.00525 -0.00587 0.00285 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01663 -0.01146 17 2S 0.00008 0.00507 0.00792 -0.01593 -0.01098 18 3PX 0.00001 0.00023 0.00105 0.00004 -0.00066 19 3PY 0.00001 0.00019 0.00084 -0.00063 0.00043 20 3PZ 0.00002 -0.00009 -0.00083 0.00049 0.00034 21 5 H 1S 0.00004 -0.00063 0.00783 0.01824 -0.00867 22 2S 0.00008 0.00507 0.00792 0.01747 -0.00831 23 3PX -0.00001 -0.00028 -0.00125 -0.00023 0.00048 24 3PY 0.00000 0.00011 0.00049 0.00051 0.00069 25 3PZ 0.00002 -0.00009 -0.00083 -0.00053 0.00026 26 6 H 1S 0.00004 -0.00063 0.00783 -0.00161 0.02013 27 2S 0.00008 0.00507 0.00792 -0.00154 0.01928 28 3PX 0.00000 0.00004 0.00020 0.00089 0.00014 29 3PY -0.00001 -0.00029 -0.00132 0.00017 -0.00042 30 3PZ 0.00002 -0.00010 -0.00084 0.00005 -0.00059 31 7 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 32 2S -0.00017 0.05631 0.03779 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04727 -0.00330 34 2PY 0.00000 0.00001 0.00021 0.00330 0.04727 35 2PZ -0.00021 -0.00146 -0.04145 0.00002 0.00024 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00179 0.00013 38 3PY 0.00000 -0.00001 -0.00005 -0.00012 -0.00179 39 3PZ 0.00024 0.00134 0.00934 0.00000 -0.00001 40 4XX 0.00000 -0.00921 -0.00342 0.00029 -0.00073 41 4YY 0.00000 -0.00921 -0.00342 -0.00029 0.00080 42 4ZZ 0.00046 -0.00924 0.01342 0.00000 -0.00006 43 4XY 0.00000 0.00000 0.00000 -0.00081 -0.00034 44 4XZ 0.00000 0.00000 0.00000 -0.00728 0.00051 45 4YZ 0.00000 0.00000 -0.00010 -0.00051 -0.00727 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42798 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49363 -0.03447 49 2PY 0.00000 0.00000 0.00032 0.03447 0.49362 50 2PZ -0.00085 -0.00036 -0.06403 0.00016 0.00248 51 3S 0.00450 0.00153 0.43477 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25246 -0.01763 53 3PY 0.00000 -0.00001 0.00010 0.01763 0.25246 54 3PZ 0.00033 0.00171 -0.02087 0.00008 0.00127 55 4XX -0.00828 -0.00020 -0.00880 -0.00460 0.01155 56 4YY -0.00828 -0.00020 -0.00880 0.00461 -0.01138 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00001 -0.00017 58 4XY 0.00000 0.00000 0.00000 0.01343 0.00530 59 4XZ 0.00000 0.00000 0.00000 -0.01936 0.00138 60 4YZ 0.00000 0.00000 -0.00001 -0.00133 -0.01949 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 -0.04621 -0.04745 -0.06475 2 2S -0.03291 -0.06126 -0.04860 -0.04992 -0.84310 3 3PX 0.00479 0.00230 -0.00017 0.00136 -0.00931 4 3PY 0.00377 0.00178 0.00143 -0.00046 -0.00743 5 3PZ 0.00821 0.00997 0.00158 0.00161 0.00239 6 2 H 1S -0.06597 -0.04115 -0.01799 0.06374 -0.06475 7 2S -0.03291 -0.06126 -0.01893 0.06705 -0.84313 8 3PX 0.00091 0.00044 -0.00160 -0.00062 -0.00177 9 3PY -0.00609 -0.00296 -0.00054 0.00098 0.01176 10 3PZ 0.00816 0.00994 0.00061 -0.00217 0.00248 11 3 H 1S -0.06597 -0.04115 0.06420 -0.01629 -0.06475 12 2S -0.03291 -0.06126 0.06753 -0.01713 -0.84313 13 3PX -0.00570 -0.00274 0.00083 -0.00086 0.01108 14 3PY 0.00220 0.00102 -0.00077 -0.00146 -0.00436 15 3PZ 0.00820 0.00996 -0.00219 0.00055 0.00240 16 4 H 1S 0.10031 -0.13718 -0.18968 -0.19481 0.01757 17 2S 0.07605 -0.14659 -0.22189 -0.22789 -0.10515 18 3PX 0.00573 -0.00468 -0.00063 -0.00549 0.00130 19 3PY 0.00458 -0.00373 -0.00549 0.00044 0.00102 20 3PZ -0.00293 -0.00068 0.00342 0.00355 0.00461 21 5 H 1S 0.10031 -0.13718 0.26355 -0.06686 0.01757 22 2S 0.07605 -0.14660 0.30830 -0.07822 -0.10514 23 3PX -0.00682 0.00557 -0.00456 0.00320 -0.00155 24 3PY 0.00269 -0.00218 0.00325 0.00439 0.00059 25 3PZ -0.00294 -0.00067 -0.00478 0.00124 0.00460 26 6 H 1S 0.10031 -0.13718 -0.07387 0.26167 0.01757 27 2S 0.07604 -0.14659 -0.08641 0.30610 -0.10513 28 3PX 0.00109 -0.00089 0.00494 0.00226 0.00025 29 3PY -0.00723 0.00592 0.00227 -0.00508 -0.00167 30 3PZ -0.00299 -0.00063 0.00135 -0.00479 0.00459 31 7 B 1S -0.16048 0.09549 0.00000 0.00000 -0.01379 32 2S 0.24189 -0.16414 0.00000 0.00000 0.01919 33 2PX 0.00000 -0.00001 0.37148 0.04690 0.00000 34 2PY 0.00037 0.00118 -0.04690 0.37147 -0.00059 35 2PZ -0.07393 -0.23481 -0.00024 0.00186 0.11824 36 3S 0.15364 -0.13988 0.00000 0.00000 0.21195 37 3PX 0.00000 0.00000 0.15591 0.01969 0.00000 38 3PY 0.00007 0.00025 -0.01969 0.15591 -0.00113 39 3PZ -0.01269 -0.05004 -0.00010 0.00078 0.22380 40 4XX -0.00310 -0.01771 0.01140 -0.01763 -0.00123 41 4YY -0.00310 -0.01771 -0.01140 0.01758 -0.00123 42 4ZZ 0.01024 0.03164 -0.00001 0.00005 -0.00570 43 4XY 0.00000 0.00000 -0.02038 -0.01317 0.00000 44 4XZ 0.00000 0.00000 0.00580 0.00068 0.00000 45 4YZ -0.00008 -0.00029 -0.00081 0.00600 0.00003 46 8 N 1S -0.01264 -0.05037 0.00000 0.00000 -0.13142 47 2S 0.02580 0.12075 0.00000 0.00000 0.19933 48 2PX 0.00001 0.00001 -0.07132 -0.00900 -0.00001 49 2PY -0.00196 -0.00191 0.00900 -0.07132 0.00080 50 2PZ 0.39085 0.38035 0.00005 -0.00036 -0.16042 51 3S 0.05285 0.22915 0.00000 0.00000 1.77354 52 3PX 0.00001 0.00001 -0.02312 -0.00292 -0.00001 53 3PY -0.00124 -0.00129 0.00292 -0.02312 0.00151 54 3PZ 0.24638 0.25629 0.00002 -0.00012 -0.30135 55 4XX -0.00143 0.00034 0.00301 -0.00465 -0.04114 56 4YY -0.00143 0.00034 -0.00299 0.00451 -0.04114 57 4ZZ 0.00290 -0.01056 -0.00002 0.00014 -0.02856 58 4XY 0.00000 0.00000 -0.00545 -0.00348 0.00000 59 4XZ 0.00000 0.00000 0.01571 0.00197 0.00000 60 4YZ -0.00003 0.00006 -0.00200 0.01576 -0.00007 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 -0.02062 0.13715 0.04228 -0.04003 -0.03673 2 2S -0.23375 1.55475 0.43329 -0.07653 -0.07021 3 3PX 0.00449 0.00433 0.00161 -0.00117 0.00013 4 3PY -0.00674 0.00193 0.00126 0.00023 -0.00130 5 3PZ 0.00081 -0.00564 0.00401 0.01361 0.01248 6 2 H 1S -0.10846 -0.08643 0.04228 -0.01179 0.05303 7 2S -1.22958 -0.97979 0.43326 -0.02255 0.10138 8 3PX 0.00449 -0.00674 0.00031 -0.00141 -0.00016 9 3PY 0.00431 0.00188 -0.00205 -0.00001 -0.00091 10 3PZ 0.00449 0.00357 0.00399 0.00401 -0.01803 11 3 H 1S 0.12908 -0.05072 0.04228 0.05183 -0.01630 12 2S 1.46332 -0.57494 0.43327 0.09908 -0.03115 13 3PX -0.00509 -0.00120 -0.00191 -0.00104 -0.00022 14 3PY -0.00118 -0.00770 0.00073 0.00004 -0.00140 15 3PZ -0.00532 0.00205 0.00400 -0.01762 0.00554 16 4 H 1S 0.00108 -0.00716 -0.04537 0.07672 0.07039 17 2S -0.00413 0.02744 -0.31369 1.39696 1.28163 18 3PX -0.00138 0.00012 0.00305 0.00726 -0.00795 19 3PY 0.00162 0.00052 0.00236 -0.00914 0.00993 20 3PZ 0.00054 -0.00354 0.01323 0.00007 0.00016 21 5 H 1S -0.00674 0.00265 -0.04537 -0.09932 0.03124 22 2S 0.02582 -0.01015 -0.31369 -1.80838 0.56886 23 3PX -0.00007 0.00087 -0.00363 0.00186 0.00602 24 3PY 0.00089 0.00180 0.00136 0.00483 0.01532 25 3PZ -0.00333 0.00132 0.01322 -0.00013 0.00013 26 6 H 1S 0.00566 0.00451 -0.04536 0.02260 -0.10164 27 2S -0.02169 -0.01728 -0.31360 0.41156 -1.85066 28 3PX -0.00138 0.00163 0.00058 0.01666 0.00371 29 3PY 0.00011 0.00050 -0.00392 0.00252 0.00053 30 3PZ 0.00280 0.00224 0.01319 0.00005 -0.00016 31 7 B 1S 0.00000 0.00000 0.03316 0.00001 -0.00001 32 2S 0.00000 0.00000 -0.02383 -0.00001 0.00000 33 2PX 0.02371 -0.02202 0.00001 0.30190 0.02095 34 2PY -0.02202 -0.02371 -0.00182 -0.02095 0.30191 35 2PZ -0.00011 -0.00012 0.36113 -0.00011 0.00153 36 3S 0.00000 0.00001 -0.16976 -0.00010 0.00011 37 3PX -0.10328 0.09592 0.00004 1.89015 0.13112 38 3PY 0.09590 0.10328 -0.00690 -0.13112 1.89013 39 3PZ 0.00049 0.00050 1.36137 -0.00071 0.00952 40 4XX 0.00384 0.00151 -0.01403 -0.00833 0.01461 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3PZ -0.00195 -0.00997 0.00000 0.00002 0.00012 55 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00015 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00004 0.00035 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04323 32 2S 0.00018 0.18011 33 2PX 0.00000 0.00000 0.28488 34 2PY 0.00000 0.00000 0.00000 0.28488 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12465 36 3S -0.02516 0.09819 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07329 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07328 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00394 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 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0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00189 -0.00015 48 2PX 0.00000 -0.00274 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00205 0.00000 0.00000 0.00658 -0.00049 51 3S -0.02820 0.00000 0.00000 0.00982 -0.00169 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00223 0.00000 0.00000 0.00781 -0.00333 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00060 50 2PZ -0.00049 0.00743 0.00000 0.00000 0.00000 51 3S -0.00169 0.00846 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00333 0.00915 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05992 47 2S -0.02647 0.39924 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50006 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03326 0.33387 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20264 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00616 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 0.48870 52 3PX 0.00000 0.12918 53 3PY 0.00000 0.00000 0.12918 54 3PZ 0.00000 0.00000 0.00000 0.25365 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00009 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 0.00066 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00050 59 4XZ 0.00000 0.00000 0.00000 0.00125 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 Gross orbital populations: 1 1 1 H 1S 0.50810 2 2S 0.16571 3 3PX 0.00971 4 3PY 0.00771 5 3PZ 0.00656 6 2 H 1S 0.50810 7 2S 0.16572 8 3PX 0.00437 9 3PY 0.01301 10 3PZ 0.00660 11 3 H 1S 0.50810 12 2S 0.16572 13 3PX 0.01203 14 3PY 0.00539 15 3PZ 0.00656 16 4 H 1S 0.52257 17 2S 0.58876 18 3PX 0.00264 19 3PY 0.00208 20 3PZ 0.00089 21 5 H 1S 0.52257 22 2S 0.58876 23 3PX 0.00330 24 3PY 0.00142 25 3PZ 0.00090 26 6 H 1S 0.52257 27 2S 0.58876 28 3PX 0.00113 29 3PY 0.00357 30 3PZ 0.00091 31 7 B 1S 1.99158 32 2S 0.51496 33 2PX 0.60254 34 2PY 0.60254 35 2PZ 0.31494 36 3S 0.33502 37 3PX 0.25513 38 3PY 0.25512 39 3PZ 0.04281 40 4XX 0.01263 41 4YY 0.01260 42 4ZZ 0.00899 43 4XY 0.00962 44 4XZ 0.00276 45 4YZ 0.00283 46 8 N 1S 1.99170 47 2S 0.78803 48 2PX 0.80880 49 2PY 0.80880 50 2PZ 0.92302 51 3S 0.84755 52 3PX 0.43251 53 3PY 0.43251 54 3PZ 0.57303 55 4XX -0.01099 56 4YY -0.01105 57 4ZZ -0.01310 58 4XY 0.00464 59 4XZ 0.00807 60 4YZ 0.00818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419002 -0.021365 -0.021365 0.003400 -0.001437 -0.001436 2 H -0.021365 0.419004 -0.021365 -0.001436 -0.001437 0.003400 3 H -0.021365 -0.021365 0.419005 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001436 -0.001437 0.766675 -0.020044 -0.020046 5 H -0.001437 -0.001437 0.003400 -0.020044 0.766679 -0.020045 6 H -0.001436 0.003400 -0.001437 -0.020046 -0.020045 0.766679 7 B -0.017511 -0.017511 -0.017511 0.417387 0.417386 0.417387 8 N 0.338500 0.338501 0.338501 -0.027558 -0.027557 -0.027559 7 8 1 H -0.017511 0.338500 2 H -0.017511 0.338501 3 H -0.017511 0.338501 4 H 0.417387 -0.027558 5 H 0.417386 -0.027557 6 H 0.417387 -0.027559 7 B 3.581774 0.182682 8 N 0.182682 6.476210 Mulliken charges: 1 1 H 0.302212 2 H 0.302210 3 H 0.302209 4 H -0.116941 5 H -0.116945 6 H -0.116942 7 B 0.035916 8 N -0.591719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314913 8 N 0.314913 APT charges: 1 1 H 0.180536 2 H 0.180535 3 H 0.180543 4 H -0.235315 5 H -0.235302 6 H -0.235362 7 B 0.527882 8 N -0.363518 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178097 8 N 0.178097 Electronic spatial extent (au): = 117.9515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0279 Z= -5.5625 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1041 XY= 0.0000 XZ= 0.0000 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 0.1768 ZZ= -0.3535 XY= 0.0000 XZ= 0.0000 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6904 YYY= -1.3111 ZZZ= -18.3870 XYY= 0.6896 XXY= 1.4737 XXZ= -8.0982 XZZ= 0.0000 YZZ= 0.0109 YYZ= -8.1124 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2843 YYYY= -34.3003 ZZZZ= -106.7143 XXXY= -0.0017 XXXZ= 0.3390 YYYX= 0.0051 YYYZ= 0.8880 ZZZX= -0.0009 ZZZY= 0.1814 XXYY= -11.4213 XXZZ= -23.5284 YYZZ= -23.5145 XXYZ= -0.6454 YYXZ= -0.3402 ZZXY= -0.0034 N-N= 4.043544786704D+01 E-N=-2.729590291497D+02 KE= 8.236778478370D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413326 21.956803 2 O -6.674594 10.799435 3 O -0.947357 1.854119 4 O -0.547793 1.348013 5 O -0.547792 1.348013 6 O -0.503740 1.215930 7 O -0.346771 1.214816 8 O -0.267080 0.723381 9 O -0.267079 0.723381 10 V 0.028174 1.063304 11 V 0.105890 1.056014 12 V 0.105891 1.056014 13 V 0.185534 1.079133 14 V 0.220707 0.666314 15 V 0.220709 0.666315 16 V 0.249616 1.207042 17 V 0.454909 1.389410 18 V 0.454911 1.389408 19 V 0.478584 1.641370 20 V 0.652875 1.724089 21 V 0.652876 1.724089 22 V 0.668718 2.060926 23 V 0.788818 2.227488 24 V 0.801453 2.818100 25 V 0.801455 2.818098 26 V 0.887408 2.303585 27 V 0.956734 2.076655 28 V 0.956735 2.076654 29 V 0.999532 2.325237 30 V 1.185022 2.115900 31 V 1.185023 2.115900 32 V 1.441505 2.589448 33 V 1.548959 2.505596 34 V 1.548959 2.505596 35 V 1.660701 2.851527 36 V 1.760829 2.730264 37 V 1.760831 2.730268 38 V 2.005338 2.906729 39 V 2.086511 2.772351 40 V 2.181256 3.442332 41 V 2.181258 3.442333 42 V 2.270475 3.109831 43 V 2.270477 3.109831 44 V 2.294318 3.614230 45 V 2.443370 3.301950 46 V 2.443371 3.301951 47 V 2.447661 3.173994 48 V 2.691869 3.490308 49 V 2.691871 3.490309 50 V 2.724928 3.722332 51 V 2.906721 3.974294 52 V 2.906722 3.974295 53 V 3.040930 4.392906 54 V 3.163752 5.630112 55 V 3.219272 4.594702 56 V 3.219274 4.594711 57 V 3.402079 5.213056 58 V 3.402080 5.213060 59 V 3.636817 7.739135 60 V 4.113428 9.217202 Total kinetic energy from orbitals= 8.236778478370D+01 Exact polarizability: 24.104 -0.001 24.104 0.000 0.006 22.950 Approx polarizability: 31.233 0.000 31.233 0.000 0.025 26.337 ******************************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: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56158 0.09991 2 H 1 S Ryd( 2S) 0.00110 0.55193 3 H 1 px Ryd( 2p) 0.00043 2.67513 4 H 1 py Ryd( 2p) 0.00035 2.53924 5 H 1 pz Ryd( 2p) 0.00030 2.37375 6 H 2 S Val( 1S) 0.56158 0.09990 7 H 2 S Ryd( 2S) 0.00110 0.55193 8 H 2 px Ryd( 2p) 0.00023 2.31171 9 H 2 py Ryd( 2p) 0.00055 2.89889 10 H 2 pz Ryd( 2p) 0.00031 2.37750 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) 0.00052 2.83255 14 H 3 py Ryd( 2p) 0.00027 2.38124 15 H 3 pz Ryd( 2p) 0.00031 2.37433 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) 0.00018 2.68183 19 H 4 py Ryd( 2p) 0.00012 2.55538 20 H 4 pz Ryd( 2p) 0.00008 2.33512 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) 0.00025 2.82796 24 H 5 py Ryd( 2p) 0.00005 2.40885 25 H 5 pz Ryd( 2p) 0.00008 2.33553 26 H 6 S Val( 1S) 1.05830 0.04398 27 H 6 S Ryd( 2S) 0.00014 0.80205 28 H 6 px Ryd( 2p) 0.00002 2.34451 29 H 6 py Ryd( 2p) 0.00028 2.89005 30 H 6 pz Ryd( 2p) 0.00008 2.33777 31 B 7 S Cor( 1S) 1.99948 -6.58892 32 B 7 S Val( 2S) 0.85102 0.04295 33 B 7 S Ryd( 3S) 0.00019 0.80541 34 B 7 S Ryd( 4S) 0.00001 3.57272 35 B 7 px Val( 2p) 0.95393 0.11570 36 B 7 px Ryd( 3p) 0.00097 0.44943 37 B 7 py Val( 2p) 0.95391 0.11570 38 B 7 py Ryd( 3p) 0.00097 0.44943 39 B 7 pz Val( 2p) 0.40499 0.09570 40 B 7 pz Ryd( 3p) 0.00132 0.48331 41 B 7 dxy Ryd( 3d) 0.00093 1.98671 42 B 7 dxz Ryd( 3d) 0.00008 1.70158 43 B 7 dyz Ryd( 3d) 0.00008 1.70453 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98379 45 B 7 dz2 Ryd( 3d) 0.00143 1.93903 46 N 8 S Cor( 1S) 1.99973 -14.26079 47 N 8 S Val( 2S) 1.43850 -0.67172 48 N 8 S Ryd( 3S) 0.00104 1.39030 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44423 -0.27984 51 N 8 px Ryd( 3p) 0.00047 0.76242 52 N 8 py Val( 2p) 1.44423 -0.27984 53 N 8 py Ryd( 3p) 0.00047 0.76242 54 N 8 pz Val( 2p) 1.62710 -0.30105 55 N 8 pz Ryd( 3p) 0.00338 0.80008 56 N 8 dxy Ryd( 3d) 0.00029 2.38994 57 N 8 dxz Ryd( 3d) 0.00111 2.16024 58 N 8 dyz Ryd( 3d) 0.00112 2.16538 59 N 8 dx2y2 Ryd( 3d) 0.00028 2.38483 60 N 8 dz2 Ryd( 3d) 0.00004 2.30048 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 B 7 -0.17023 1.99948 3.16385 0.00690 5.17023 N 8 -0.96199 1.99973 5.95406 0.00820 7.96199 ======================================================================= * 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) 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 17.95505 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 8 ( 27.86%) 0.5279* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0244 -0.0195 0.0048 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6380 0.0114 0.5105 0.0091 -0.3409 -0.0045 0.0111 -0.0155 -0.0124 0.0025 -0.0022 2. (1.99649) BD ( 1) H 2 - N 8 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0046 -0.0308 -0.0050 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.1216 -0.0022 0.8052 0.0144 0.3475 0.0046 0.0033 0.0030 -0.0197 0.0107 0.0019 3. (1.99649) BD ( 1) H 3 - N 8 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0290 0.0114 -0.0048 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7596 0.0136 -0.2999 -0.0054 0.3419 0.0045 0.0078 -0.0185 0.0073 -0.0083 0.0021 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 0.0127 0.0101 -0.0079 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.6380 0.0054 -0.5099 0.0042 0.2233 0.0155 0.0247 -0.0030 -0.0024 0.0056 -0.0157 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 -0.0151 0.0060 -0.0080 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7596 -0.0065 -0.2993 0.0025 0.2243 0.0154 -0.0173 0.0036 -0.0014 0.0186 -0.0157 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 0.0024 -0.0160 -0.0081 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.1216 0.0010 0.8058 -0.0069 0.2299 0.0154 -0.0075 -0.0006 0.0042 -0.0242 -0.0157 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4255* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0000 0.0000 0.0046 0.0001 -0.9177 -0.0259 0.0000 0.0000 -0.0004 0.0000 0.0506 ( 81.89%) 0.9050* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 -0.0040 0.0002 0.8030 -0.0435 0.0000 0.0000 0.0000 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( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0324 -0.0244 -0.2944 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6234 0.7819 0.0040 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1084 0.0816 0.9451 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 -0.0062 0.0425 -0.2940 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9888 0.1490 0.0008 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0206 -0.1418 0.9440 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 0.0386 -0.0137 -0.2943 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3654 0.9308 0.0047 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1289 0.0459 0.9450 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 -0.0273 -0.0210 -0.1393 23. (0.00001) RY*( 2) H 4 s( 0.09%)p99.99( 99.91%) 24. (0.00001) RY*( 3) H 4 s( 0.05%)p99.99( 99.95%) 25. (0.00001) RY*( 4) H 4 s( 1.95%)p50.28( 98.05%) 26. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0324 -0.0120 -0.1393 27. (0.00001) RY*( 2) H 5 s( 0.13%)p99.99( 99.87%) 28. (0.00001) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.32( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0052 0.0352 -0.1390 31. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 6 s( 0.15%)p99.99( 99.85%) 33. (0.00001) RY*( 4) H 6 s( 1.94%)p50.49( 98.06%) 34. (0.00100) RY*( 1) B 7 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 0.0001 0.0000 0.0000 0.1155 -0.2429 0.0003 -0.0550 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0133 0.9615 0.0001 0.0048 0.0550 0.0003 -0.2440 0.1131 -0.0021 36. (0.00066) RY*( 3) B 7 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 0.0000 0.0000 -0.0002 0.0049 0.0468 -0.9661 0.0000 0.0000 -0.0019 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.80%)d54.58( 98.20%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.83%)d16.14( 94.17%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.05%)d15.52( 93.95%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.58%)d62.26( 98.42%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0314 0.0000 0.0000 0.0002 0.0031 -0.0350 -0.6139 0.0000 0.0000 0.0013 0.0000 -0.1537 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0555 0.0000 0.0000 0.0000 0.0000 -0.2034 0.9725 0.0001 0.0954 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0556 0.0001 0.0003 -0.0954 -0.0011 0.9745 -0.1937 0.0085 47. (0.00003) RY*( 4) N 8 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.86%)p 0.31( 0.57%)d52.55( 97.57%) 54. (0.00811) BD*( 1) H 1 - N 8 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0244 -0.0195 0.0048 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6380 0.0114 0.5105 0.0091 -0.3409 -0.0045 0.0111 -0.0155 -0.0124 0.0025 -0.0022 55. (0.00811) BD*( 1) H 2 - N 8 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0046 -0.0308 -0.0050 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.1216 -0.0022 0.8052 0.0144 0.3475 0.0046 0.0033 0.0030 -0.0197 0.0107 0.0019 56. (0.00811) BD*( 1) H 3 - N 8 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0290 0.0114 -0.0048 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7596 0.0136 -0.2999 -0.0054 0.3419 0.0045 0.0078 -0.0185 0.0073 -0.0083 0.0021 57. (0.00205) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0127 -0.0101 0.0079 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.6380 -0.0054 0.5099 -0.0042 -0.2233 -0.0155 -0.0247 0.0030 0.0024 -0.0056 0.0157 58. (0.00205) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0151 -0.0060 0.0080 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.7596 0.0065 0.2993 -0.0025 -0.2243 -0.0154 0.0173 -0.0036 0.0014 -0.0186 0.0157 59. (0.00205) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0024 0.0160 0.0081 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.1216 -0.0010 -0.8058 0.0069 -0.2299 -0.0154 0.0075 0.0006 -0.0042 0.0242 0.0157 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.89%) 0.9050* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0000 0.0000 0.0046 0.0001 -0.9177 -0.0259 0.0000 0.0000 -0.0004 0.0000 0.0506 ( 18.11%) -0.4255* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 -0.0040 0.0002 0.8030 -0.0435 0.0000 0.0000 0.0000 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 69.1 218.7 -- -- -- 112.5 38.7 1.7 2. BD ( 1) H 2 - N 8 68.7 98.6 -- -- -- 113.0 278.6 1.7 3. BD ( 1) H 3 - N 8 69.1 338.5 -- -- -- 112.6 158.5 1.7 4. BD ( 1) H 4 - B 7 104.4 38.6 -- -- -- 73.6 218.6 2.0 5. BD ( 1) H 5 - B 7 104.5 158.5 -- -- -- 73.5 338.5 2.0 6. BD ( 1) H 6 - B 7 104.8 278.6 -- -- -- 73.1 98.6 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 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 8 / 35. RY*( 2) B 7 0.51 1.22 0.022 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 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 0.034 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.034 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 0.91 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 1.99649 -0.67478 60(g) 2. BD ( 1) H 2 - N 8 1.99649 -0.67478 60(g),35(v) 3. BD ( 1) H 3 - N 8 1.99649 -0.67478 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33992 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33992 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33992 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59763 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58899 60(g) 9. CR ( 1) N 8 1.99973 -14.26066 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.72009 11. RY*( 2) H 1 0.00022 2.29803 12. RY*( 3) H 1 0.00021 2.15139 13. RY*( 4) H 1 0.00001 2.96040 14. RY*( 1) H 2 0.00119 0.72010 15. RY*( 2) H 2 0.00022 2.29802 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 0.72008 19. RY*( 2) H 3 0.00022 2.29803 20. RY*( 3) H 3 0.00021 2.15140 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 2.68343 24. RY*( 3) H 4 0.00001 2.55615 25. RY*( 4) H 4 0.00001 2.29996 26. RY*( 1) H 5 0.00014 0.83263 27. RY*( 2) H 5 0.00001 2.83010 28. RY*( 3) H 5 0.00001 2.40909 29. RY*( 4) H 5 0.00001 2.30036 30. RY*( 1) H 6 0.00014 0.83263 31. RY*( 2) H 6 0.00001 2.34455 32. RY*( 3) H 6 0.00001 2.89249 33. RY*( 4) H 6 0.00001 2.30252 34. RY*( 1) B 7 0.00100 0.54795 35. RY*( 2) B 7 0.00100 0.54794 36. RY*( 3) B 7 0.00066 0.60750 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51432 39. RY*( 6) B 7 0.00000 1.95260 40. RY*( 7) B 7 0.00000 1.63091 41. RY*( 8) B 7 0.00000 1.63896 42. RY*( 9) B 7 0.00000 1.94459 43. RY*( 10) B 7 0.00000 1.83604 44. RY*( 1) N 8 0.00048 1.25745 45. RY*( 2) N 8 0.00032 2.28917 46. RY*( 3) N 8 0.00032 2.28916 47. RY*( 4) N 8 0.00003 0.95553 48. RY*( 5) N 8 0.00000 3.82304 49. RY*( 6) N 8 0.00000 2.25274 50. RY*( 7) N 8 0.00000 0.76424 51. RY*( 8) N 8 0.00000 0.76582 52. RY*( 9) N 8 0.00000 2.25177 53. RY*( 10) N 8 0.00000 2.29862 54. BD*( 1) H 1 - N 8 0.00811 0.41827 55. BD*( 1) H 2 - N 8 0.00811 0.41827 56. BD*( 1) H 3 - N 8 0.00811 0.41827 57. BD*( 1) H 4 - B 7 0.00205 0.48727 58. BD*( 1) H 5 - B 7 0.00205 0.48727 59. BD*( 1) H 6 - B 7 0.00205 0.48727 60. BD*( 1) B 7 - N 8 0.00525 0.26733 ------------------------------- 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 --- -30.4522 -0.0009 -0.0008 -0.0004 11.2681 13.9355 Low frequencies --- 261.4025 631.2843 637.8135 Diagonal vibrational polarizability: 2.5468326 2.5487150 5.0386562 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 -- 261.4001 631.2840 637.8134 Red. masses -- 1.0078 5.0009 1.0453 Frc consts -- 0.0406 1.1742 0.2505 IR Inten -- 0.0000 14.1316 3.5728 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.35 0.00 0.00 -0.01 -0.36 -0.18 0.09 -0.30 2 1 -0.44 -0.07 0.00 0.00 0.00 -0.34 -0.19 0.06 -0.29 3 1 0.16 0.42 0.00 0.01 0.00 -0.38 -0.16 0.06 0.59 4 1 0.23 -0.28 0.00 -0.02 -0.03 0.28 -0.13 0.07 -0.23 5 1 0.13 0.34 0.00 0.03 -0.02 0.27 -0.10 0.04 0.46 6 1 -0.36 -0.05 0.00 0.00 0.03 0.30 -0.14 0.03 -0.22 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.04 -0.02 0.00 4 5 6 A A A Frequencies -- 638.2107 1068.6196 1068.8120 Red. masses -- 1.0453 1.3346 1.3339 Frc consts -- 0.2509 0.8980 0.8978 IR Inten -- 3.5834 40.5674 40.4483 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.18 -0.51 -0.06 0.11 0.11 -0.07 -0.02 -0.43 2 1 -0.08 -0.17 0.51 -0.04 0.06 -0.43 -0.12 -0.04 0.12 3 1 -0.08 -0.20 0.00 -0.01 0.10 0.32 -0.08 -0.07 0.31 4 1 -0.02 -0.12 -0.40 0.09 -0.13 -0.15 0.05 -0.01 0.61 5 1 -0.06 -0.14 -0.01 -0.02 -0.12 -0.46 0.07 0.10 -0.44 6 1 -0.06 -0.11 0.40 0.05 -0.03 0.60 0.16 0.04 -0.18 7 5 0.01 0.03 0.00 -0.06 0.12 0.00 -0.12 -0.06 0.00 8 7 0.02 0.04 0.00 0.04 -0.10 0.00 0.10 0.04 0.00 7 8 9 A A A Frequencies -- 1196.0005 1203.3562 1203.3993 Red. masses -- 1.1449 1.0610 1.0607 Frc consts -- 0.9649 0.9052 0.9050 IR Inten -- 109.0050 3.5149 3.5384 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 2 1 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.02 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.02 4 1 0.12 0.12 0.54 0.00 -0.21 -0.28 -0.48 0.55 -0.07 5 1 -0.15 0.07 0.54 0.12 0.55 0.19 0.28 0.44 -0.22 6 1 0.02 -0.18 0.55 0.72 0.07 0.09 -0.20 -0.16 0.25 7 5 0.00 0.00 -0.11 -0.07 -0.03 0.00 0.03 -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 -- 1329.0123 1675.8518 1675.9956 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2271 1.7467 1.7468 IR Inten -- 113.6053 27.5575 27.5319 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.13 0.53 -0.41 0.59 0.09 -0.25 0.08 -0.27 2 1 0.03 -0.21 0.53 -0.52 -0.18 0.19 0.52 -0.03 0.21 3 1 -0.20 0.07 0.53 0.20 0.11 -0.28 0.23 0.69 0.07 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 7 5 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 0.05 -0.03 0.00 -0.03 -0.05 0.00 13 14 15 A A A Frequencies -- 2472.4363 2532.6611 2532.8928 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6800 4.2238 4.2246 IR Inten -- 67.0619 231.1539 231.1606 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 0.01 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.44 -0.35 0.15 0.38 0.32 -0.14 -0.48 -0.37 0.16 5 1 0.52 -0.20 0.15 0.72 -0.29 0.21 0.13 -0.03 0.04 6 1 -0.08 0.55 0.15 0.03 -0.27 -0.08 0.11 -0.72 -0.21 7 5 0.00 0.00 -0.04 -0.10 0.02 0.00 0.02 0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3463.8879 3580.6704 3580.7650 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2603 8.2495 8.2500 IR Inten -- 2.5159 27.8850 27.8773 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 -0.34 0.18 0.25 0.22 -0.12 0.54 0.43 -0.25 2 1 -0.08 0.54 0.18 0.05 -0.43 -0.16 -0.10 0.62 0.24 3 1 0.51 -0.20 0.18 0.71 -0.28 0.28 0.05 -0.04 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.07 0.04 0.00 -0.04 -0.07 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 -- 24.55725 103.15804 103.15807 X 0.00002 0.00000 1.00000 Y -0.00502 0.99999 0.00000 Z 0.99999 0.00502 -0.00002 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52702 0.83962 0.83962 Rotational constants (GHZ): 73.49119 17.49492 17.49491 Zero-point vibrational energy 183944.2 (Joules/Mol) 43.96372 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 376.10 908.28 917.67 918.24 1537.50 (Kelvin) 1537.78 1720.78 1731.36 1731.42 1912.15 2411.17 2411.38 3557.28 3643.93 3644.26 4983.76 5151.78 5151.92 Zero-point correction= 0.070061 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046555 Sum of electronic and zero-point Energies= -83.154628 Sum of electronic and thermal Energies= -83.150779 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.178133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.024 59.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.601 6.062 3.130 Vibration 1 0.669 1.743 1.652 Q Log10(Q) Ln(Q) Total Bot 0.385708D-21 -21.413742 -49.306962 Total V=0 0.648410D+11 10.811850 24.895204 Vib (Bot) 0.979660D-32 -32.008924 -73.703272 Vib (Bot) 1 0.742531D+00 -0.129285 -0.297691 Vib (V=0) 0.164690D+01 0.216667 0.498894 Vib (V=0) 1 0.139518D+01 0.144631 0.333026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578681D+04 3.762439 8.663337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034288 0.000000032 0.000006560 2 1 -0.000043136 -0.000004983 0.000002528 3 1 -0.000035648 -0.000001028 0.000001015 4 1 -0.000043669 -0.000008820 -0.000013996 5 1 -0.000047845 -0.000004681 0.000015286 6 1 -0.000034319 0.000017367 -0.000004462 7 5 0.000261351 -0.000000199 0.000007532 8 7 -0.000022446 0.000002310 -0.000014463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261351 RMS 0.000057622 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 --- 0.00261 0.01751 0.01754 0.04243 0.05829 Eigenvalues --- 0.05833 0.08900 0.08903 0.12349 0.14015 Eigenvalues --- 0.14022 0.19796 0.30417 0.50889 0.50899 Eigenvalues --- 0.61208 0.94746 0.94755 Angle between quadratic step and forces= 39.80 degrees. Linear search not attempted -- first point. TrRot= 0.000150 0.000003 0.000000 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07294 -0.00003 0.00000 -0.00072 -0.00057 2.07237 Y1 1.11287 0.00000 0.00000 -0.00009 -0.00008 1.11279 Z1 1.41013 0.00001 0.00000 0.00026 0.00025 1.41038 X2 2.07294 -0.00004 0.00000 -0.00081 -0.00065 2.07228 Y2 -1.77764 0.00000 0.00000 -0.00017 -0.00016 -1.77780 Z2 0.25871 0.00000 0.00000 -0.00020 -0.00021 0.25850 X3 2.07293 -0.00004 0.00000 -0.00072 -0.00058 2.07235 Y3 0.66477 0.00000 0.00000 0.00029 0.00030 0.66507 Z3 -1.66884 0.00000 0.00000 -0.00007 -0.00007 -1.66891 X4 -2.34589 -0.00004 0.00000 0.00000 0.00015 -2.34574 Y4 -1.37070 -0.00001 0.00000 -0.00005 -0.00006 -1.37076 Z4 -1.73679 -0.00001 0.00000 0.00026 0.00026 -1.73653 X5 -2.34590 -0.00005 0.00000 -0.00010 0.00006 -2.34584 Y5 -0.81876 0.00000 0.00000 0.00020 0.00020 -0.81856 Z5 2.05545 0.00002 0.00000 -0.00008 -0.00007 2.05537 X6 -2.34590 -0.00003 0.00000 0.00008 0.00023 -2.34568 Y6 2.18946 0.00002 0.00000 -0.00021 -0.00021 2.18924 Z6 -0.31866 0.00000 0.00000 -0.00018 -0.00017 -0.31883 X7 -1.77107 0.00026 0.00000 0.00131 0.00146 -1.76961 Y7 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 Z7 0.00000 0.00001 0.00000 0.00003 0.00004 0.00004 X8 1.38203 -0.00002 0.00000 -0.00025 -0.00010 1.38193 Y8 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 Z8 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-2.147441D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-AV-237B|Freq|RB3LYP|6-31G(d,p)|B1H6N1|YF171 6|02-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||Title Card Required||0,1|H,1.09695,0.588903,0.746208|H,1.09695,-0 .940687,0.136901|H,1.096949,0.351783,-0.88311|H,-1.241391,-0.725343,-0 .919071|H,-1.241397,-0.43327,1.087697|H,-1.241399,1.15861,-0.168629|B, -0.937209,0.,0.|N,0.731341,0.000001,0.||Version=EM64W-G09RevD.01|State =1-A|HF=-83.2246882|RMSD=5.532e-009|RMSF=5.762e-005|ZeroPoint=0.070060 6|Thermal=0.0739092|Dipole=2.1884922,-0.0000044,0.0000005|DipoleDeriv= 0.1660088,-0.0375531,-0.0475629,-0.0230562,0.1915216,-0.015535,-0.0292 205,-0.0155587,0.1840776,0.1660036,0.059951,-0.0087036,0.0368611,0.172 4792,0.0045537,-0.0053664,0.0045639,0.2031232,0.165994,-0.0224184,0.05 62884,-0.0137726,0.1994153,0.0109809,0.0345669,0.0109912,0.1762194,-0. 1964579,0.0086831,0.011003,-0.0544767,-0.2198427,-0.1461058,-0.0690237 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Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 19:06:14 2018.