Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7360. 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 22-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\new_nborane\new_opt1_ 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; ------------------- new borane opt freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73112 B 0. 0. -0.93671 H 0. 0.95059 1.09675 H -0.82323 -0.47529 1.09675 H 0.82323 -0.47529 1.09675 H 0. -1.17065 -1.24151 H -1.01381 0.58533 -1.24151 H 1.01381 0.58533 -1.24151 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 7 0 0.000000 0.000000 0.731116 2 5 0 0.000000 0.000000 -0.936708 3 1 0 0.000000 0.950588 1.096755 4 1 0 -0.823233 -0.475294 1.096755 5 1 0 0.823233 -0.475294 1.096755 6 1 0 0.000000 -1.170651 -1.241511 7 1 0 -1.013813 0.585325 -1.241511 8 1 0 1.013813 0.585325 -1.241511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.667824 0.000000 3 H 1.018484 2.244680 0.000000 4 H 1.018484 2.244680 1.646467 0.000000 5 H 1.018484 2.244680 1.646467 1.646467 0.000000 6 H 2.293835 1.209681 3.157078 2.574631 2.574631 7 H 2.293835 1.209681 2.574631 2.574631 3.157078 8 H 2.293835 1.209681 2.574631 3.157078 2.574631 6 7 8 6 H 0.000000 7 H 2.027627 0.000000 8 H 2.027627 2.027627 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731116 2 5 0 0.000000 0.000000 -0.936708 3 1 0 0.000000 0.950588 1.096755 4 1 0 -0.823233 -0.475294 1.096755 5 1 0 0.823233 -0.475294 1.096755 6 1 0 0.000000 -1.170651 -1.241511 7 1 0 -1.013813 0.585325 -1.241511 8 1 0 1.013813 0.585325 -1.241511 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5042656 17.5045671 17.5045671 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4418574678 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246902535 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.67D-09 3.38D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.88D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.43D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 85 with 15 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67451 -0.94745 -0.54786 -0.54786 Alpha occ. eigenvalues -- -0.50384 -0.34684 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02815 0.10584 0.10584 0.18575 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24971 0.45496 0.45496 0.47860 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66865 0.78890 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88738 0.95669 0.95669 0.99971 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44163 1.54906 1.54906 Alpha virt. eigenvalues -- 1.66098 1.76111 1.76111 2.00530 2.08659 Alpha virt. eigenvalues -- 2.18120 2.18120 2.27040 2.27040 2.29449 Alpha virt. eigenvalues -- 2.44334 2.44334 2.44823 2.69211 2.69211 Alpha virt. eigenvalues -- 2.72492 2.90669 2.90669 3.04097 3.16367 Alpha virt. eigenvalues -- 3.21928 3.21928 3.40212 3.40212 3.63689 Alpha virt. eigenvalues -- 4.11352 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41340 -6.67451 -0.94745 -0.54786 -0.54786 1 1 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42800 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.49485 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.49485 5 2PZ 0.00085 0.00036 0.06398 0.00000 0.00000 6 3S 0.00450 0.00153 0.43475 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25309 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.25309 9 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 11 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01946 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01946 16 2 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 17 2S -0.00017 0.05631 0.03784 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04744 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04744 20 2PZ 0.00021 0.00146 0.04153 0.00000 0.00000 21 3S -0.00073 -0.02601 -0.01982 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 24 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 25 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 26 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 27 4ZZ 0.00046 -0.00924 0.01345 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 31 3 H 1S 0.00022 0.00012 0.13833 0.00000 0.27403 32 2S -0.00040 0.00134 0.01201 0.00000 0.15457 33 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 34 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 35 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 36 4 H 1S 0.00022 0.00012 0.13833 -0.23732 -0.13702 37 2S -0.00040 0.00134 0.01201 -0.13386 -0.07729 38 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 39 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 40 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 41 5 H 1S 0.00022 0.00012 0.13833 0.23732 -0.13702 42 2S -0.00040 0.00134 0.01201 0.13386 -0.07729 43 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 44 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 45 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 46 6 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02020 47 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 48 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 49 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 50 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 51 7 H 1S 0.00004 -0.00063 0.00783 -0.01749 0.01010 52 2S 0.00008 0.00507 0.00792 -0.01676 0.00968 53 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 54 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 55 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 56 8 H 1S 0.00004 -0.00063 0.00783 0.01749 0.01010 57 2S 0.00008 0.00507 0.00792 0.01676 0.00968 58 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 59 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 60 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50384 -0.34684 -0.26701 -0.26701 0.02815 1 1 N 1S 0.01265 0.05035 0.00000 0.00000 -0.13141 2 2S -0.02584 -0.12071 0.00000 0.00000 0.19932 3 2PX 0.00000 0.00000 -0.07191 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07191 0.00000 5 2PZ 0.39116 0.38004 0.00000 0.00000 0.16055 6 3S -0.05285 -0.22897 0.00000 0.00000 1.77359 7 3PX 0.00000 0.00000 -0.02333 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02333 0.00000 9 3PZ 0.24650 0.25597 0.00000 0.00000 0.30153 10 4XX 0.00144 -0.00034 0.00000 0.00554 -0.04114 11 4YY 0.00144 -0.00034 0.00000 -0.00554 -0.04114 12 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02854 13 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01587 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01587 0.00000 16 2 B 1S 0.16045 -0.09552 0.00000 0.00000 -0.01378 17 2S -0.24180 0.16418 0.00000 0.00000 0.01915 18 2PX 0.00000 0.00000 0.37441 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.37441 0.00000 20 2PZ -0.07409 -0.23498 0.00000 0.00000 -0.11811 21 3S -0.15351 0.13986 0.00000 0.00000 0.21190 22 3PX 0.00000 0.00000 0.15725 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15725 0.00000 24 3PZ -0.01270 -0.04996 0.00000 0.00000 -0.22365 25 4XX 0.00313 0.01772 0.00000 0.02099 -0.00123 26 4YY 0.00313 0.01772 0.00000 -0.02099 -0.00123 27 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 28 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 31 3 H 1S 0.06603 0.04112 0.00000 -0.06628 -0.06476 32 2S 0.03295 0.06123 0.00000 -0.06976 -0.84320 33 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 34 3PY -0.00613 -0.00294 0.00000 0.00110 -0.01190 35 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 36 4 H 1S 0.06603 0.04112 0.05740 0.03314 -0.06476 37 2S 0.03295 0.06123 0.06041 0.03488 -0.84320 38 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 39 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 40 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 41 5 H 1S 0.06603 0.04112 -0.05740 0.03314 -0.06476 42 2S 0.03295 0.06123 -0.06041 0.03488 -0.84320 43 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 44 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 45 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 46 6 H 1S -0.10021 0.13726 0.00000 -0.27189 0.01760 47 2S -0.07595 0.14668 0.00000 -0.31805 -0.10508 48 3PX 0.00000 0.00000 0.00543 0.00000 0.00000 49 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 50 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 51 7 H 1S -0.10021 0.13726 -0.23546 0.13594 0.01760 52 2S -0.07595 0.14668 -0.27544 0.15903 -0.10508 53 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 54 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 55 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 56 8 H 1S -0.10021 0.13726 0.23546 0.13594 0.01760 57 2S -0.07595 0.14668 0.27544 0.15903 -0.10508 58 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 59 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 60 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10584 0.10584 0.18575 0.22072 0.22072 1 1 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04946 0.00000 0.00000 3 2PX 0.00000 0.41467 0.00000 0.00000 -0.00558 4 2PY -0.41467 0.00000 0.00000 -0.00558 0.00000 5 2PZ 0.00000 0.00000 0.33380 0.00000 0.00000 6 3S 0.00000 0.00000 -0.17947 0.00000 0.00000 7 3PX 0.00000 0.99889 0.00000 0.00000 -0.19382 8 3PY -0.99889 0.00000 0.00000 -0.19382 0.00000 9 3PZ 0.00000 0.00000 0.80227 0.00000 0.00000 10 4XX -0.01255 0.00000 -0.00649 0.00179 0.00000 11 4YY 0.01255 0.00000 -0.00649 -0.00179 0.00000 12 4ZZ 0.00000 0.00000 0.03136 0.00000 0.00000 13 4XY 0.00000 0.01449 0.00000 0.00000 0.00207 14 4XZ 0.00000 -0.00070 0.00000 0.00000 -0.03556 15 4YZ 0.00070 0.00000 0.00000 -0.03556 0.00000 16 2 B 1S 0.00000 0.00000 -0.03308 0.00000 0.00000 17 2S 0.00000 0.00000 0.02357 0.00000 0.00000 18 2PX 0.00000 0.03244 0.00000 0.00000 0.30263 19 2PY -0.03244 0.00000 0.00000 0.30263 0.00000 20 2PZ 0.00000 0.00000 0.36076 0.00000 0.00000 21 3S 0.00000 0.00000 0.16926 0.00000 0.00000 22 3PX 0.00000 -0.14066 0.00000 0.00000 1.89457 23 3PY 0.14066 0.00000 0.00000 1.89457 0.00000 24 3PZ 0.00000 0.00000 1.36325 0.00000 0.00000 25 4XX -0.00413 0.00000 0.01402 -0.01682 0.00000 26 4YY 0.00413 0.00000 0.01402 0.01682 0.00000 27 4ZZ 0.00000 0.00000 -0.00822 0.00000 0.00000 28 4XY 0.00000 0.00477 0.00000 0.00000 -0.01942 29 4XZ 0.00000 0.00618 0.00000 0.00000 0.01424 30 4YZ -0.00618 0.00000 0.00000 0.01424 0.00000 31 3 H 1S 0.13873 0.00000 -0.04227 -0.05441 0.00000 32 2S 1.57216 0.00000 -0.43338 -0.10351 0.00000 33 3PX 0.00000 0.00816 0.00000 0.00000 -0.00143 34 3PY 0.00462 0.00000 -0.00205 -0.00099 0.00000 35 3PZ 0.00571 0.00000 0.00399 -0.01848 0.00000 36 4 H 1S -0.06936 0.12014 -0.04227 0.02720 0.04712 37 2S -0.78608 1.36153 -0.43338 0.05175 0.08964 38 3PX 0.00553 -0.00143 0.00177 0.00019 -0.00110 39 3PY -0.00496 -0.00553 0.00102 -0.00132 0.00019 40 3PZ -0.00286 0.00495 0.00399 0.00924 0.01601 41 5 H 1S -0.06936 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0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00000 0.00001 0.00005 0.00002 42 2S 0.00007 -0.00058 0.00003 0.00013 0.00004 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00688 -0.00074 0.00000 0.00000 0.00046 47 2S 0.00829 -0.00269 0.00000 0.00000 0.00018 48 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 49 3PY 0.00014 -0.00002 0.00000 0.00000 0.00001 50 3PZ 0.00003 -0.00001 0.00000 0.00000 -0.00001 51 7 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 52 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 53 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 54 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 55 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 56 8 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 57 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 58 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 59 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 60 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 31 32 33 34 35 31 3 H 1S 0.20934 32 2S 0.07022 0.06748 33 3PX 0.00000 0.00000 0.00030 34 3PY 0.00000 0.00000 0.00000 0.00095 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 36 4 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 37 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 38 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 39 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 42 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 43 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 44 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 47 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.20934 37 2S 0.07022 0.06748 38 3PX 0.00000 0.00000 0.00079 39 3PY 0.00000 0.00000 0.00000 0.00046 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 41 5 H 1S -0.00092 -0.00633 0.00023 0.00000 0.00000 42 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 43 3PX 0.00023 0.00017 0.00003 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 57 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.20934 42 2S 0.07022 0.06748 43 3PX 0.00000 0.00000 0.00079 44 3PY 0.00000 0.00000 0.00000 0.00046 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 46 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 52 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20655 47 2S 0.15097 0.25781 48 3PX 0.00000 0.00000 0.00006 49 3PY 0.00000 0.00000 0.00000 0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 52 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 53 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 54 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 57 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 58 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20655 52 2S 0.15097 0.25781 53 3PX 0.00000 0.00000 0.00020 54 3PY 0.00000 0.00000 0.00000 0.00011 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 57 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 58 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20655 57 2S 0.15097 0.25781 58 3PX 0.00000 0.00000 0.00020 59 3PY 0.00000 0.00000 0.00000 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78805 3 2PX 0.80884 4 2PY 0.80884 5 2PZ 0.92305 6 3S 0.84741 7 3PX 0.43253 8 3PY 0.43253 9 3PZ 0.57277 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01310 13 4XY 0.00459 14 4XZ 0.00813 15 4YZ 0.00813 16 2 B 1S 1.99158 17 2S 0.51489 18 2PX 0.60251 19 2PY 0.60251 20 2PZ 0.31541 21 3S 0.33479 22 3PX 0.25526 23 3PY 0.25526 24 3PZ 0.04272 25 4XX 0.01262 26 4YY 0.01262 27 4ZZ 0.00904 28 4XY 0.00958 29 4XZ 0.00281 30 4YZ 0.00281 31 3 H 1S 0.50809 32 2S 0.16569 33 3PX 0.00417 34 3PY 0.01324 35 3PZ 0.00657 36 4 H 1S 0.50809 37 2S 0.16569 38 3PX 0.01097 39 3PY 0.00643 40 3PZ 0.00657 41 5 H 1S 0.50809 42 2S 0.16569 43 3PX 0.01097 44 3PY 0.00643 45 3PZ 0.00657 46 6 H 1S 0.52256 47 2S 0.58877 48 3PX 0.00108 49 3PY 0.00364 50 3PZ 0.00090 51 7 H 1S 0.52256 52 2S 0.58877 53 3PX 0.00300 54 3PY 0.00172 55 3PZ 0.00090 56 8 H 1S 0.52256 57 2S 0.58877 58 3PX 0.00300 59 3PY 0.00172 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475700 0.182918 0.338516 0.338516 0.338516 -0.027562 2 B 0.182918 3.581951 -0.017544 -0.017544 -0.017544 0.417388 3 H 0.338516 -0.017544 0.419000 -0.021367 -0.021367 0.003405 4 H 0.338516 -0.017544 -0.021367 0.419000 -0.021367 -0.001441 5 H 0.338516 -0.017544 -0.021367 -0.021367 0.419000 -0.001441 6 H -0.027562 0.417388 0.003405 -0.001441 -0.001441 0.766676 7 H -0.027562 0.417388 -0.001441 -0.001441 0.003405 -0.020039 8 H -0.027562 0.417388 -0.001441 0.003405 -0.001441 -0.020039 7 8 1 N -0.027562 -0.027562 2 B 0.417388 0.417388 3 H -0.001441 -0.001441 4 H -0.001441 0.003405 5 H 0.003405 -0.001441 6 H -0.020039 -0.020039 7 H 0.766676 -0.020039 8 H -0.020039 0.766676 Mulliken charges: 1 1 N -0.591480 2 B 0.035599 3 H 0.302241 4 H 0.302241 5 H 0.302241 6 H -0.116947 7 H -0.116947 8 H -0.116947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315243 2 B -0.315243 APT charges: 1 1 N -0.363140 2 B 0.527411 3 H 0.180555 4 H 0.180560 5 H 0.180560 6 H -0.235320 7 H -0.235319 8 H -0.235319 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178534 2 B -0.178546 Electronic spatial extent (au): = 117.9217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5649 Tot= 5.5649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1773 YY= 0.1773 ZZ= -0.3545 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.3886 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1054 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2820 YYYY= -34.2820 ZZZZ= -106.6795 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4273 XXZZ= -23.5145 YYZZ= -23.5145 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044185746776D+01 E-N=-2.729716972061D+02 KE= 8.236822569894D+01 Symmetry A' KE= 7.822533278488D+01 Symmetry A" KE= 4.142892914060D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413395 21.956798 2 (A1)--O -6.674514 10.799420 3 (A1)--O -0.947453 1.854171 4 (E)--O -0.547864 1.348043 5 (E)--O -0.547864 1.348043 6 (A1)--O -0.503838 1.216713 7 (A1)--O -0.346839 1.214118 8 (E)--O -0.267010 0.723404 9 (E)--O -0.267010 0.723404 10 (A1)--V 0.028154 1.063347 11 (E)--V 0.105841 1.056040 12 (E)--V 0.105841 1.056040 13 (A1)--V 0.185752 1.078541 14 (E)--V 0.220723 0.666415 15 (E)--V 0.220723 0.666415 16 (A1)--V 0.249706 1.207243 17 (E)--V 0.454962 1.389512 18 (E)--V 0.454962 1.389512 19 (A1)--V 0.478599 1.641791 20 (E)--V 0.652917 1.724152 21 (E)--V 0.652917 1.724152 22 (A1)--V 0.668648 2.060623 23 (A1)--V 0.788899 2.228344 24 (E)--V 0.801399 2.818147 25 (E)--V 0.801399 2.818147 26 (A1)--V 0.887384 2.303211 27 (E)--V 0.956690 2.076427 28 (E)--V 0.956690 2.076427 29 (A1)--V 0.999712 2.325885 30 (E)--V 1.184980 2.115909 31 (E)--V 1.184980 2.115909 32 (A1)--V 1.441626 2.588918 33 (E)--V 1.549064 2.505750 34 (E)--V 1.549064 2.505750 35 (A1)--V 1.660976 2.852356 36 (E)--V 1.761111 2.730552 37 (E)--V 1.761111 2.730552 38 (A2)--V 2.005297 2.906739 39 (A2)--V 2.086594 2.772389 40 (E)--V 2.181195 3.442399 41 (E)--V 2.181195 3.442399 42 (E)--V 2.270397 3.109585 43 (E)--V 2.270397 3.109585 44 (A1)--V 2.294491 3.614895 45 (E)--V 2.443342 3.301963 46 (E)--V 2.443342 3.301963 47 (A1)--V 2.448228 3.174737 48 (E)--V 2.692106 3.490751 49 (E)--V 2.692106 3.490751 50 (A1)--V 2.724918 3.722533 51 (E)--V 2.906690 3.974409 52 (E)--V 2.906690 3.974409 53 (A1)--V 3.040967 4.392621 54 (A1)--V 3.163671 5.630262 55 (E)--V 3.219279 4.594686 56 (E)--V 3.219279 4.594686 57 (E)--V 3.402115 5.212979 58 (E)--V 3.402115 5.212979 59 (A1)--V 3.636894 7.739700 60 (A1)--V 4.113518 9.217310 Total kinetic energy from orbitals= 8.236822569894D+01 Exact polarizability: 24.101 0.000 24.100 0.000 0.000 22.947 Approx polarizability: 31.230 0.000 31.230 0.000 0.000 26.335 ******************************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: new borane opt freq 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 N 1 S Cor( 1S) 1.99973 -14.26080 2 N 1 S Val( 2S) 1.43838 -0.67179 3 N 1 S Ryd( 3S) 0.00104 1.39042 4 N 1 S Ryd( 4S) 0.00000 3.83683 5 N 1 px Val( 2p) 1.44427 -0.27992 6 N 1 px Ryd( 3p) 0.00047 0.76246 7 N 1 py Val( 2p) 1.44427 -0.27992 8 N 1 py Ryd( 3p) 0.00047 0.76246 9 N 1 pz Val( 2p) 1.62703 -0.30115 10 N 1 pz Ryd( 3p) 0.00337 0.79998 11 N 1 dxy Ryd( 3d) 0.00029 2.38734 12 N 1 dxz Ryd( 3d) 0.00112 2.16289 13 N 1 dyz Ryd( 3d) 0.00112 2.16289 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38734 15 N 1 dz2 Ryd( 3d) 0.00004 2.30091 16 B 2 S Cor( 1S) 1.99948 -6.58882 17 B 2 S Val( 2S) 0.85079 0.04314 18 B 2 S Ryd( 3S) 0.00019 0.80502 19 B 2 S Ryd( 4S) 0.00001 3.57307 20 B 2 px Val( 2p) 0.95402 0.11567 21 B 2 px Ryd( 3p) 0.00097 0.44945 22 B 2 py Val( 2p) 0.95402 0.11567 23 B 2 py Ryd( 3p) 0.00097 0.44945 24 B 2 pz Val( 2p) 0.40537 0.09585 25 B 2 pz Ryd( 3p) 0.00133 0.48328 26 B 2 dxy Ryd( 3d) 0.00093 1.98494 27 B 2 dxz Ryd( 3d) 0.00008 1.70367 28 B 2 dyz Ryd( 3d) 0.00008 1.70367 29 B 2 dx2y2 Ryd( 3d) 0.00093 1.98494 30 B 2 dz2 Ryd( 3d) 0.00143 1.93908 31 H 3 S Val( 1S) 0.56155 0.09987 32 H 3 S Ryd( 2S) 0.00110 0.55193 33 H 3 px Ryd( 2p) 0.00022 2.29802 34 H 3 py Ryd( 2p) 0.00056 2.91485 35 H 3 pz Ryd( 2p) 0.00031 2.37524 36 H 4 S Val( 1S) 0.56155 0.09987 37 H 4 S Ryd( 2S) 0.00110 0.55193 38 H 4 px Ryd( 2p) 0.00048 2.76064 39 H 4 py Ryd( 2p) 0.00031 2.45223 40 H 4 pz Ryd( 2p) 0.00031 2.37524 41 H 5 S Val( 1S) 0.56155 0.09987 42 H 5 S Ryd( 2S) 0.00110 0.55193 43 H 5 px Ryd( 2p) 0.00048 2.76064 44 H 5 py Ryd( 2p) 0.00031 2.45223 45 H 5 pz Ryd( 2p) 0.00031 2.37524 46 H 6 S Val( 1S) 1.05825 0.04405 47 H 6 S Ryd( 2S) 0.00014 0.80211 48 H 6 px Ryd( 2p) 0.00001 2.33184 49 H 6 py Ryd( 2p) 0.00029 2.90430 50 H 6 pz Ryd( 2p) 0.00008 2.33640 51 H 7 S Val( 1S) 1.05825 0.04405 52 H 7 S Ryd( 2S) 0.00014 0.80211 53 H 7 px Ryd( 2p) 0.00022 2.76119 54 H 7 py Ryd( 2p) 0.00008 2.47496 55 H 7 pz Ryd( 2p) 0.00008 2.33640 56 H 8 S Val( 1S) 1.05825 0.04405 57 H 8 S Ryd( 2S) 0.00014 0.80211 58 H 8 px Ryd( 2p) 0.00022 2.76119 59 H 8 py Ryd( 2p) 0.00008 2.47496 60 H 8 pz Ryd( 2p) 0.00008 2.33640 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96188 1.99973 5.95396 0.00819 7.96188 B 2 -0.17060 1.99948 3.16421 0.00692 5.17060 H 3 0.43626 0.00000 0.56155 0.00219 0.56374 H 4 0.43626 0.00000 0.56155 0.00219 0.56374 H 5 0.43626 0.00000 0.56155 0.00219 0.56374 H 6 -0.05876 0.00000 1.05825 0.00052 1.05876 H 7 -0.05876 0.00000 1.05825 0.00052 1.05876 H 8 -0.05876 0.00000 1.05825 0.00052 1.05876 ======================================================================= * 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) B 2 [core]2S( 0.85)2p( 2.31) H 3 1S( 0.56) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.95496 0.04504 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95576 ( 99.684% of 14) ================== ============================ Total Lewis 17.95496 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03582 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04504 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99381) BD ( 1) N 1 - B 2 ( 81.88%) 0.9049* N 1 s( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.12%) 0.4256* B 2 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 2. (1.99648) BD ( 1) N 1 - H 3 ( 72.14%) 0.8493* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0020 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 3. (1.99648) BD ( 1) N 1 - H 4 ( 72.14%) 0.8493* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 4. (1.99648) BD ( 1) N 1 - H 5 ( 72.14%) 0.8493* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 5. (1.99084) BD ( 1) B 2 - H 6 ( 46.88%) 0.6847* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 6. (1.99084) BD ( 1) B 2 - H 7 ( 46.88%) 0.6847* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 ( 53.12%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 7. (1.99084) BD ( 1) B 2 - H 8 ( 46.88%) 0.6847* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 ( 53.12%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 8. (1.99973) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00047) RY*( 1) N 1 s( 59.92%)p 0.63( 37.72%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6132 0.0000 0.0000 0.0000 0.0000 -0.1536 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0562 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 12. (0.00032) RY*( 3) N 1 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 -0.0562 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.61%)p 1.59( 61.33%)d 0.00( 0.07%) 14. (0.00000) RY*( 5) N 1 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 19. (0.00000) RY*(10) N 1 s( 1.86%)p 0.31( 0.57%)d52.47( 97.57%) 20. (0.00100) RY*( 1) B 2 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 0.0000 0.0000 0.0000 -0.1268 0.2436 0.0000 0.0000 0.0000 21. (0.00100) RY*( 2) B 2 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1268 0.0000 22. (0.00067) RY*( 3) B 2 s( 1.84%)p50.72( 93.54%)d 2.50( 4.62%) 0.0000 0.0148 -0.0566 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 23. (0.00002) RY*( 4) B 2 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 24. (0.00000) RY*( 5) B 2 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) B 2 s( 0.00%)p 1.00( 1.81%)d54.36( 98.19%) 26. (0.00000) RY*( 7) B 2 s( 0.00%)p 1.00( 5.84%)d16.14( 94.16%) 27. (0.00000) RY*( 8) B 2 s( 0.00%)p 1.00( 6.03%)d15.57( 93.97%) 28. (0.00000) RY*( 9) B 2 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 29. (0.00000) RY*(10) B 2 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 30. (0.00119) RY*( 1) H 3 s( 91.20%)p 0.10( 8.80%) 0.0017 0.9550 0.0000 -0.0415 0.2938 31. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00021) RY*( 3) H 3 s( 8.80%)p10.36( 91.20%) 0.0002 0.2967 0.0000 0.1386 -0.9449 33. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 34. (0.00119) RY*( 1) H 4 s( 91.20%)p 0.10( 8.80%) 0.0017 0.9550 0.0360 0.0208 0.2938 35. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 36. (0.00021) RY*( 3) H 4 s( 8.80%)p10.36( 91.20%) 0.0002 0.2967 -0.1200 -0.0693 -0.9449 37. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 38. (0.00119) RY*( 1) H 5 s( 91.20%)p 0.10( 8.80%) 0.0017 0.9550 -0.0360 0.0208 0.2938 39. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 40. (0.00021) RY*( 3) H 5 s( 8.80%)p10.36( 91.20%) 0.0002 0.2967 0.1200 -0.0693 -0.9449 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0000 -0.0346 0.1386 43. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.14%)p99.99( 99.86%) 45. (0.00001) RY*( 4) H 6 s( 1.93%)p50.80( 98.07%) 46. (0.00014) RY*( 1) H 7 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0300 0.0173 0.1386 47. (0.00001) RY*( 2) H 7 s( 0.11%)p99.99( 99.89%) 48. (0.00001) RY*( 3) H 7 s( 0.04%)p99.99( 99.96%) 49. (0.00001) RY*( 4) H 7 s( 1.93%)p50.80( 98.07%) 50. (0.00014) RY*( 1) H 8 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0300 0.0173 0.1386 51. (0.00001) RY*( 2) H 8 s( 0.11%)p99.99( 99.89%) 52. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 53. (0.00001) RY*( 4) H 8 s( 1.93%)p50.80( 98.07%) 54. (0.00525) BD*( 1) N 1 - B 2 ( 18.12%) 0.4256* N 1 s( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.88%) -0.9049* B 2 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 55. (0.00813) BD*( 1) N 1 - H 3 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.0000 0.0000 -0.8160 -0.0146 -0.3435 -0.0045 0.0000 0.0000 -0.0199 0.0114 0.0020 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0049 56. (0.00813) BD*( 1) N 1 - H 4 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.7067 -0.0126 -0.4080 -0.0073 0.3435 0.0045 0.0098 -0.0172 -0.0099 0.0057 -0.0020 ( 72.14%) -0.8493* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0049 57. (0.00813) BD*( 1) N 1 - H 5 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 -0.7067 -0.0126 0.4080 0.0073 -0.3435 -0.0045 0.0098 -0.0172 0.0099 -0.0057 0.0020 ( 72.14%) -0.8493* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0049 58. (0.00206) BD*( 1) B 2 - H 6 ( 53.12%) 0.7289* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.88%) -0.6847* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 59. (0.00206) BD*( 1) B 2 - H 7 ( 53.12%) 0.7289* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 ( 46.88%) -0.6847* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 60. (0.00206) BD*( 1) B 2 - H 8 ( 53.12%) 0.7289* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 ( 46.88%) -0.6847* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 1 - H 3 69.0 90.0 67.3 90.0 1.7 -- -- -- 3. BD ( 1) N 1 - H 4 69.0 210.0 67.3 210.0 1.7 -- -- -- 4. BD ( 1) N 1 - H 5 69.0 330.0 67.3 330.0 1.7 -- -- -- 5. BD ( 1) B 2 - H 6 104.6 270.0 106.6 270.0 2.0 -- -- -- 6. BD ( 1) B 2 - H 7 104.6 150.0 106.6 150.0 2.0 -- -- -- 7. BD ( 1) B 2 - H 8 104.6 30.0 106.6 30.0 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) N 1 - B 2 / 30. RY*( 1) H 3 0.73 1.32 0.028 1. BD ( 1) N 1 - B 2 / 34. RY*( 1) H 4 0.73 1.32 0.028 1. BD ( 1) N 1 - B 2 / 38. RY*( 1) H 5 0.73 1.32 0.028 1. BD ( 1) N 1 - B 2 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 1. BD ( 1) N 1 - B 2 / 56. BD*( 1) N 1 - H 4 1.47 1.02 0.035 1. BD ( 1) N 1 - B 2 / 57. BD*( 1) N 1 - H 5 1.47 1.02 0.035 2. BD ( 1) N 1 - H 3 / 21. RY*( 2) B 2 0.52 1.22 0.023 2. BD ( 1) N 1 - H 3 / 54. BD*( 1) N 1 - B 2 0.81 0.94 0.025 3. BD ( 1) N 1 - H 4 / 54. BD*( 1) N 1 - B 2 0.81 0.94 0.025 4. BD ( 1) N 1 - H 5 / 54. BD*( 1) N 1 - B 2 0.81 0.94 0.025 5. BD ( 1) B 2 - H 6 / 54. BD*( 1) N 1 - B 2 0.54 0.61 0.016 5. BD ( 1) B 2 - H 6 / 55. BD*( 1) N 1 - H 3 2.15 0.76 0.036 6. BD ( 1) B 2 - H 7 / 54. BD*( 1) N 1 - B 2 0.54 0.61 0.016 6. BD ( 1) B 2 - H 7 / 57. BD*( 1) N 1 - H 5 2.15 0.76 0.036 7. BD ( 1) B 2 - H 8 / 54. BD*( 1) N 1 - B 2 0.54 0.61 0.016 7. BD ( 1) B 2 - H 8 / 56. BD*( 1) N 1 - H 4 2.15 0.76 0.036 8. CR ( 1) N 1 / 22. RY*( 3) B 2 0.92 14.87 0.104 8. CR ( 1) N 1 / 54. BD*( 1) N 1 - B 2 0.51 14.53 0.077 9. CR ( 1) B 2 / 54. BD*( 1) N 1 - B 2 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - B 2 1.99381 -0.59804 55(g),56(g),57(g),30(v) 34(v),38(v) 2. BD ( 1) N 1 - H 3 1.99648 -0.67481 54(g),21(v) 3. BD ( 1) N 1 - H 4 1.99648 -0.67481 54(g) 4. BD ( 1) N 1 - H 5 1.99648 -0.67481 54(g) 5. BD ( 1) B 2 - H 6 1.99084 -0.33985 55(v),54(g) 6. BD ( 1) B 2 - H 7 1.99084 -0.33985 57(v),54(g) 7. BD ( 1) B 2 - H 8 1.99084 -0.33985 56(v),54(g) 8. CR ( 1) N 1 1.99973 -14.26068 22(v),54(g) 9. CR ( 1) B 2 1.99947 -6.58889 54(g) 10. RY*( 1) N 1 0.00047 1.25787 11. RY*( 2) N 1 0.00032 2.28926 12. RY*( 3) N 1 0.00032 2.28926 13. RY*( 4) N 1 0.00003 0.95498 14. RY*( 5) N 1 0.00000 3.82326 15. RY*( 6) N 1 0.00000 2.25288 16. RY*( 7) N 1 0.00000 0.76439 17. RY*( 8) N 1 0.00000 0.76600 18. RY*( 9) N 1 0.00000 2.25127 19. RY*( 10) N 1 0.00000 2.29905 20. RY*( 1) B 2 0.00100 0.54811 21. RY*( 2) B 2 0.00100 0.54811 22. RY*( 3) B 2 0.00067 0.60747 23. RY*( 4) B 2 0.00002 0.82436 24. RY*( 5) B 2 0.00000 3.51432 25. RY*( 6) B 2 0.00000 1.95263 26. RY*( 7) B 2 0.00000 1.63108 27. RY*( 8) B 2 0.00000 1.63839 28. RY*( 9) B 2 0.00000 1.94531 29. RY*( 10) B 2 0.00000 1.83603 30. RY*( 1) H 3 0.00119 0.71960 31. RY*( 2) H 3 0.00022 2.29802 32. RY*( 3) H 3 0.00021 2.15187 33. RY*( 4) H 3 0.00001 2.96040 34. RY*( 1) H 4 0.00119 0.71960 35. RY*( 2) H 4 0.00022 2.29802 36. RY*( 3) H 4 0.00021 2.15187 37. RY*( 4) H 4 0.00001 2.96040 38. RY*( 1) H 5 0.00119 0.71960 39. RY*( 2) H 5 0.00022 2.29802 40. RY*( 3) H 5 0.00021 2.15187 41. RY*( 4) H 5 0.00001 2.96040 42. RY*( 1) H 6 0.00014 0.83245 43. RY*( 2) H 6 0.00001 2.33184 44. RY*( 3) H 6 0.00001 2.90670 45. RY*( 4) H 6 0.00001 2.30146 46. RY*( 1) H 7 0.00014 0.83245 47. RY*( 2) H 7 0.00001 2.76309 48. RY*( 3) H 7 0.00001 2.47545 49. RY*( 4) H 7 0.00001 2.30146 50. RY*( 1) H 8 0.00014 0.83245 51. RY*( 2) H 8 0.00001 2.76309 52. RY*( 3) H 8 0.00001 2.47545 53. RY*( 4) H 8 0.00001 2.30146 54. BD*( 1) N 1 - B 2 0.00525 0.26776 55. BD*( 1) N 1 - H 3 0.00813 0.41820 56. BD*( 1) N 1 - H 4 0.00813 0.41820 57. BD*( 1) N 1 - H 5 0.00813 0.41820 58. BD*( 1) B 2 - H 6 0.00206 0.48732 59. BD*( 1) B 2 - H 7 0.00206 0.48732 60. BD*( 1) B 2 - H 8 0.00206 0.48732 ------------------------------- Total Lewis 17.95496 ( 99.7498%) Valence non-Lewis 0.03582 ( 0.1990%) 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4231 -0.0746 -0.0066 0.2378 13.2406 13.2506 Low frequencies --- 262.9935 632.8261 639.1009 Diagonal vibrational polarizability: 2.5448068 2.5448254 5.0166257 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 A2 A1 E Frequencies -- 262.9736 632.8261 639.1007 Red. masses -- 1.0078 4.9964 1.0452 Frc consts -- 0.0411 1.1789 0.2515 IR Inten -- 0.0000 13.9792 3.5488 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 2 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 3 1 0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 4 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 5 1 -0.22 -0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 6 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 7 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 8 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 4 5 6 E E E Frequencies -- 639.1012 1069.1435 1069.1449 Red. masses -- 1.0452 1.3348 1.3348 Frc consts -- 0.2515 0.8990 0.8990 IR Inten -- 3.5464 40.5513 40.5535 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 5 0.03 0.00 0.00 0.00 -0.14 0.00 -0.14 0.00 0.00 3 1 -0.21 0.00 0.00 0.00 -0.07 0.45 -0.13 0.00 0.00 4 1 -0.18 0.02 -0.51 0.03 -0.11 -0.22 -0.08 0.03 -0.39 5 1 -0.18 -0.02 0.51 -0.03 -0.11 -0.22 -0.08 -0.03 0.39 6 1 -0.15 0.00 0.00 0.00 0.04 -0.63 0.17 0.00 0.00 7 1 -0.12 -0.02 0.40 0.06 0.14 0.31 0.07 0.06 -0.54 8 1 -0.12 0.02 -0.40 -0.06 0.14 0.31 0.07 -0.06 0.54 7 8 9 A1 E E Frequencies -- 1196.3000 1203.2817 1203.2819 Red. masses -- 1.1452 1.0608 1.0608 Frc consts -- 0.9656 0.9049 0.9049 IR Inten -- 108.9226 3.4618 3.4625 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 2 5 0.00 0.00 0.11 -0.07 0.00 0.00 0.00 0.07 0.00 3 1 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 4 1 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 0.01 -0.01 5 1 0.00 0.00 0.02 0.00 -0.01 -0.02 0.01 0.01 -0.01 6 1 0.00 0.17 -0.55 0.75 0.00 0.00 0.00 0.13 -0.28 7 1 0.15 -0.09 -0.55 0.09 0.38 0.24 -0.38 -0.53 0.14 8 1 -0.15 -0.09 -0.55 0.09 -0.38 -0.24 0.38 -0.53 0.14 10 11 12 A1 E E Frequencies -- 1330.0778 1676.5165 1676.5170 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2292 1.7479 1.7479 IR Inten -- 113.5616 27.5376 27.5378 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 0.06 0.00 2 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.21 -0.53 0.75 0.00 0.00 0.00 0.15 -0.29 4 1 -0.18 -0.11 -0.53 0.08 -0.39 -0.25 0.39 -0.52 0.14 5 1 0.18 -0.11 -0.53 0.08 0.39 0.25 -0.39 -0.52 0.14 6 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 13 14 15 A1 E E Frequencies -- 2472.5275 2532.7875 2532.7878 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6805 4.2242 4.2242 IR Inten -- 67.2321 231.1919 231.1672 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.00 -0.04 0.10 0.00 0.00 0.00 0.10 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.56 0.15 0.01 0.00 0.00 0.00 -0.78 -0.22 7 1 0.48 -0.28 0.15 -0.58 0.35 -0.19 0.35 -0.18 0.11 8 1 -0.48 -0.28 0.15 -0.58 -0.35 0.19 -0.35 -0.18 0.11 16 17 18 A1 E E Frequencies -- 3463.9244 3580.7408 3580.7411 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2606 8.2499 8.2499 IR Inten -- 2.5027 27.8913 27.8914 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 -0.08 0.00 0.08 0.00 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.55 0.18 0.00 0.76 0.28 0.02 0.00 0.00 4 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 -0.57 -0.34 0.25 5 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 -0.57 0.34 -0.25 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55288 103.10116 103.10116 X 0.00000 0.15848 0.98736 Y 0.00000 0.98736 -0.15848 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52764 0.84009 0.84009 Rotational constants (GHZ): 73.50427 17.50457 17.50457 Zero-point vibrational energy 183996.3 (Joules/Mol) 43.97616 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.36 910.49 919.52 919.52 1538.26 (Kelvin) 1538.26 1721.21 1731.25 1731.25 1913.68 2412.13 2412.13 3557.41 3644.11 3644.11 4983.81 5151.88 5151.88 Zero-point correction= 0.070080 (Hartree/Particle) Thermal correction to Energy= 0.073925 Thermal correction to Enthalpy= 0.074869 Thermal correction to Gibbs Free Energy= 0.047616 Sum of electronic and zero-point Energies= -83.154610 Sum of electronic and thermal Energies= -83.150765 Sum of electronic and thermal Enthalpies= -83.149821 Sum of electronic and thermal Free Energies= -83.177074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.389 12.012 57.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.611 6.050 3.113 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.125327D-21 -21.901955 -50.431115 Total V=0 0.215158D+11 10.332758 23.792055 Vib (Bot) 0.955568D-32 -32.019738 -73.728172 Vib (Bot) 1 0.737513D+00 -0.132231 -0.304472 Vib (V=0) 0.164050D+01 0.214975 0.494998 Vib (V=0) 1 0.139102D+01 0.143335 0.330041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192770D+04 3.285040 7.564084 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000089142 2 5 0.000000000 0.000000000 0.000037242 3 1 0.000000000 0.000007179 -0.000036763 4 1 -0.000006217 -0.000003589 -0.000036763 5 1 0.000006217 -0.000003589 -0.000036763 6 1 0.000000000 -0.000036947 -0.000005365 7 1 -0.000031997 0.000018473 -0.000005365 8 1 0.000031997 0.000018473 -0.000005365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089142 RMS 0.000027175 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 --- 0.00264 0.01758 0.01758 0.04250 0.05833 Eigenvalues --- 0.05833 0.08907 0.08907 0.12359 0.14026 Eigenvalues --- 0.14026 0.19835 0.30476 0.50894 0.50894 Eigenvalues --- 0.61245 0.94759 0.94759 Angle between quadratic step and forces= 47.39 degrees. ClnCor: largest displacement from symmetrization is 6.01D-09 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 8. TrRot= 0.000000 0.000000 0.000062 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.38161 0.00009 0.00000 0.00014 0.00020 1.38181 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.77012 0.00004 0.00000 0.00022 0.00028 -1.76984 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.79635 0.00001 0.00000 0.00019 0.00019 1.79654 Z3 2.07257 -0.00004 0.00000 -0.00047 -0.00041 2.07215 X4 -1.55569 -0.00001 0.00000 -0.00016 -0.00016 -1.55585 Y4 -0.89818 0.00000 0.00000 -0.00009 -0.00009 -0.89827 Z4 2.07257 -0.00004 0.00000 -0.00047 -0.00041 2.07215 X5 1.55569 0.00001 0.00000 0.00016 0.00016 1.55585 Y5 -0.89818 0.00000 0.00000 -0.00009 -0.00009 -0.89827 Z5 2.07257 -0.00004 0.00000 -0.00047 -0.00041 2.07215 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.21221 -0.00004 0.00000 -0.00017 -0.00017 -2.21238 Z6 -2.34612 -0.00001 0.00000 0.00019 0.00025 -2.34586 X7 -1.91583 -0.00003 0.00000 -0.00014 -0.00014 -1.91597 Y7 1.10610 0.00002 0.00000 0.00008 0.00008 1.10619 Z7 -2.34612 -0.00001 0.00000 0.00019 0.00025 -2.34586 X8 1.91583 0.00003 0.00000 0.00014 0.00014 1.91597 Y8 1.10610 0.00002 0.00000 0.00008 0.00008 1.10619 Z8 -2.34612 -0.00001 0.00000 0.00019 0.00025 -2.34586 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-4.599886D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SB1016|22 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |new borane opt freq||0,1|N,0.,-0.0000000011,0.73111578|B,0.,-0.000000 0011,-0.93670822|H,-0.0000000051,0.95058795,1.09675487|H,-0.8232333116 ,-0.4752939811,1.09675487|H,0.8232333167,-0.4752939723,1.09675487|H,0. 0000000063,-1.17065083,-1.24151133|H,-1.0138133599,0.5853254079,-1.241 51133|H,1.0138133536,0.5853254188,-1.24151133||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-83.2246903|RMSD=5.645e-009|RMSF=2.718e-005|ZeroPoint= 0.0700805|Thermal=0.0739248|Dipole=0.,0.,2.1893985|DipoleDeriv=-0.1985 194,0.,0.,0.,-0.1985565,0.0000123,0.,-0.0000203,-0.6923448,0.3993006,0 .,0.,0.,0.3992648,0.000049,0.,0.0000684,0.7836686,0.2038334,0.,0.,0.,0 .1718628,-0.0372781,0.,-0.0605939,0.1659686,0.1798555,-0.0138424,0.032 2818,-0.0138421,0.1958416,0.0186366,0.0524661,0.0302918,0.1659815,0.17 98555,0.0138424,-0.0322818,0.0138421,0.1958416,0.0186366,-0.0524661,0. 0302918,0.1659815,-0.1044748,0.,0.,0.,-0.4050357,-0.0880497,0.,0.01385 68,-0.1964501,-0.3299105,0.1301371,-0.0762295,0.1301497,-0.1796126,0.0 440119,0.0120131,-0.0069353,-0.1964328,-0.3299105,-0.1301371,0.0762295 ,-0.1301497,-0.1796126,0.0440119,-0.0120131,-0.0069353,-0.1964328|Pola r=24.1005317,0.,24.0998217,0.,0.0004386,22.9473327|PG=C03V [C3(B1N1),3 SGV(H2)]|NImag=0||0.71395537,0.,0.71395442,0.,0.00000243,0.35791231,-0 .05338266,0.,0.,0.39576169,0.,-0.05338092,0.00000215,0.,0.39576168,0., -0.00000275,-0.05674489,0.,-0.00000053,0.19719090,-0.06391568,0.,0.,0. 00072378,0.,0.,0.05919394,0.,-0.37726101,-0.11189473,0.,0.00197565,-0. 00269449,0.,0.40288281,0.,-0.14032200,-0.08624401,0.,-0.02325700,-0.00 485259,0.,0.12845680,0.08780528,-0.29892517,-0.13568256,0.09690343,0.0 0166295,0.00054221,0.00233345,0.00220997,0.00281670,-0.00035901,0.3169 6059,-0.13568287,-0.14225229,0.05594713,0.00054225,0.00103681,0.001347 28,-0.03196418,-0.01461833,0.01583872,0.14882165,0.14511615,0.12152201 ,0.07016071,-0.08624395,0.02014102,0.01162852,-0.00485225,-0.01389624, -0.00760845,0.00306571,-0.11124685,-0.06422840,0.08780528,-0.29892518, 0.13568256,-0.09690343,0.00166295,-0.00054221,-0.00233345,0.00220997,- 0.00281670,0.00035901,-0.02303249,0.01739044,-0.01353723,0.31696059,0. 13568287,-0.14225229,0.05594713,-0.00054225,0.00103681,0.00134728,0.03 196418,-0.01461833,0.01583872,-0.01739044,0.01062412,-0.00823028,-0.14 882165,0.14511615,-0.12152201,0.07016071,-0.08624395,-0.02014102,0.011 62852,-0.00485225,0.01389624,-0.00760845,0.00306571,0.01353723,-0.0082 3028,0.00306571,0.11124686,-0.06422840,0.08780528,0.00042161,0.,0.,-0. 03638369,0.,0.,0.00081874,0.,0.,-0.00015674,0.00017879,-0.00070863,-0. 00015674,-0.00017879,0.00070863,0.03136015,0.,0.00037346,-0.00156034,0 .,-0.19456969,-0.04146651,0.,0.00165516,0.00131867,0.00034609,-0.00047 159,-0.00089843,-0.00034609,-0.00047159,-0.00089843,0.,0.20930760,0.,- 0.02548578,-0.01414456,0.,-0.03306914,-0.04196427,0.,0.00002820,-0.006 68238,-0.00057062,-0.00033236,0.00192102,0.00057062,-0.00033236,0.0019 2102,0.,0.04812247,0.05021215,0.00038593,0.00002132,-0.00135021,-0.155 02298,0.06849676,-0.03591283,-0.00062015,-0.00007853,-0.00042375,-0.00 016560,0.00035120,-0.00113238,0.00144606,-0.00036218,0.00114201,0.0020 4823,0.00091361,0.00053015,0.16482074,0.00002093,0.00040959,0.00077926 ,0.06849670,-0.07593021,0.02073404,0.00008877,-0.00000817,0.00106291,0 .00018390,-0.00046273,-0.00016447,-0.00036218,0.00102785,-0.00065934,0 .01633731,-0.00791159,0.00553458,-0.07705351,0.07584701,-0.02207160,0. 01274326,-0.01414505,-0.02863823,0.01653415,-0.04196347,-0.00000252,0. 00066035,0.00192102,-0.00057314,-0.00032799,0.00192102,0.00002442,-0.0 0001410,-0.00668238,0.00505816,-0.00230817,0.00436863,0.04167528,-0.02 406123,0.05021215,0.00038593,-0.00002132,0.00135021,-0.15502298,-0.068 49676,0.03591283,-0.00062015,0.00007853,0.00042375,0.00144606,0.000362 18,-0.00114201,-0.00016560,-0.00035120,0.00113238,0.00204823,-0.000913 61,-0.00053015,-0.01289150,-0.00771185,0.00452801,0.16482074,-0.000020 93,0.00040959,0.00077926,-0.06849670,-0.07593021,0.02073404,-0.0000887 7,-0.00000817,0.00106291,0.00036218,0.00102785,-0.00065934,-0.00018390 ,-0.00046273,-0.00016447,-0.01633731,-0.00791159,0.00553458,0.00771185 ,0.00702814,-0.00322641,0.07705351,0.07584702,0.02207160,0.01274326,-0 .01414505,0.02863823,0.01653415,-0.04196347,0.00000252,0.00066035,0.00 192102,-0.00002442,-0.00001410,-0.00668238,0.00057314,-0.00032799,0.00 192102,-0.00505816,-0.00230817,0.00436863,-0.00452801,-0.00322641,0.00 436863,-0.04167528,-0.02406123,0.05021215||0.,0.,-0.00008914,0.,0.,-0. 00003724,0.,-0.00000718,0.00003676,0.00000622,0.00000359,0.00003676,-0 .00000622,0.00000359,0.00003676,0.,0.00003695,0.00000536,0.00003200,-0 .00001847,0.00000536,-0.00003200,-0.00001847,0.00000536|||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 18:09:16 2018.