Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2560. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Comp Lab Year 2\H3NBH3\MC_NH3BH3_OPT_Fr eq.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; ------------- NH3 BH3 Final ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93718 N 0. 0. 0.73131 H 0. -1.17085 -1.24136 H -1.01398 0.58542 -1.24136 H 1.01398 0.58542 -1.24136 H 0. 0.95059 1.09695 H -0.82324 -0.4753 1.09695 H 0.82324 -0.4753 1.09695 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 5 0 0.000000 0.000000 -0.937184 2 7 0 0.000000 0.000000 0.731308 3 1 0 0.000000 -1.170847 -1.241359 4 1 0 -1.013983 0.585424 -1.241359 5 1 0 1.013983 0.585423 -1.241359 6 1 0 0.000000 0.950594 1.096947 7 1 0 -0.823239 -0.475297 1.096947 8 1 0 0.823239 -0.475297 1.096947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.668492 0.000000 3 H 1.209713 2.293970 0.000000 4 H 1.209713 2.293970 2.027967 0.000000 5 H 1.209712 2.293970 2.027966 2.027966 0.000000 6 H 2.245288 1.018489 3.157244 2.574720 2.574721 7 H 2.245288 1.018490 2.574721 2.574721 3.157244 8 H 2.245288 1.018490 2.574721 3.157244 2.574720 6 7 8 6 H 0.000000 7 H 1.646477 0.000000 8 H 1.646477 1.646478 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 5 0 0.000000 0.000000 -0.937184 2 7 0 0.000000 0.000000 0.731308 3 1 0 0.000000 -1.170847 -1.241359 4 1 0 -1.013983 0.585423 -1.241359 5 1 0 1.013983 0.585423 -1.241359 6 1 0 0.000000 0.950594 1.096947 7 1 0 -0.823239 -0.475297 1.096947 8 1 0 0.823239 -0.475297 1.096947 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4890499 17.4957532 17.4957532 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 40.4357314193 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) = -83.2246901128 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= 9.65D-09 3.37D-05. 10 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.42D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 86 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 -- -14.41333 -6.67460 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50375 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10588 0.10588 0.18555 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24961 0.45492 0.45492 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78883 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88740 0.95673 0.95673 0.99951 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44152 1.54898 1.54898 Alpha virt. eigenvalues -- 1.66072 1.76079 1.76079 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18125 2.27047 2.27047 2.29433 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44762 2.69182 2.69182 Alpha virt. eigenvalues -- 2.72496 2.90670 2.90670 3.04088 3.16371 Alpha virt. eigenvalues -- 3.21923 3.21923 3.40208 3.40208 3.63683 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41333 -6.67460 -0.94736 -0.54779 -0.54779 1 1 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 2 2S -0.00017 0.05630 0.03780 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.04739 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.04739 5 2PZ 0.00021 0.00146 0.04146 0.00000 0.00000 6 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 9 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 10 4XX 0.00000 -0.00921 -0.00342 0.00000 0.00079 11 4YY 0.00000 -0.00921 -0.00342 0.00000 -0.00079 12 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 16 2 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 17 2S 0.03475 0.00002 0.42798 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 20 2PZ 0.00085 0.00036 0.06404 0.00000 0.00000 21 3S 0.00450 0.00153 0.43477 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 24 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 25 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 26 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 27 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01947 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 31 3 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02020 32 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 33 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 34 3PY 0.00001 0.00030 0.00134 0.00000 -0.00044 35 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 36 4 H 1S 0.00004 -0.00063 0.00783 -0.01749 0.01010 37 2S 0.00008 0.00507 0.00792 -0.01676 0.00967 38 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 39 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 40 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 41 5 H 1S 0.00004 -0.00063 0.00783 0.01749 0.01010 42 2S 0.00008 0.00507 0.00792 0.01676 0.00967 43 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 44 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 45 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 46 6 H 1S 0.00022 0.00012 0.13834 0.00000 0.27404 47 2S -0.00040 0.00134 0.01202 0.00000 0.15461 48 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 49 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 50 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 51 7 H 1S 0.00022 0.00012 0.13834 -0.23732 -0.13702 52 2S -0.00040 0.00134 0.01202 -0.13389 -0.07730 53 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 54 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 55 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 56 8 H 1S 0.00022 0.00012 0.13834 0.23732 -0.13702 57 2S -0.00040 0.00134 0.01202 0.13389 -0.07730 58 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 59 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 60 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50375 -0.34677 -0.26708 -0.26708 0.02817 1 1 B 1S 0.16048 -0.09550 0.00000 0.00000 -0.01379 2 2S -0.24188 0.16416 0.00000 0.00000 0.01918 3 2PX 0.00000 0.00000 0.00000 0.37442 0.00000 4 2PY 0.00000 0.00000 0.37442 0.00000 0.00000 5 2PZ -0.07396 -0.23482 0.00000 0.00000 -0.11824 6 3S -0.15362 0.13989 0.00000 0.00000 0.21198 7 3PX 0.00000 0.00000 0.00000 0.15714 0.00000 8 3PY 0.00000 0.00000 0.15714 0.00000 0.00000 9 3PZ -0.01269 -0.05004 0.00000 0.00000 -0.22377 10 4XX 0.00310 0.01771 0.02100 0.00000 -0.00123 11 4YY 0.00310 0.01771 -0.02100 0.00000 -0.00123 12 4ZZ -0.01025 -0.03164 0.00000 0.00000 -0.00570 13 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00595 0.00000 15 4YZ 0.00000 0.00000 -0.00595 0.00000 0.00000 16 2 N 1S 0.01264 0.05037 0.00000 0.00000 -0.13141 17 2S -0.02580 -0.12075 0.00000 0.00000 0.19933 18 2PX 0.00000 0.00000 0.00000 -0.07189 0.00000 19 2PY 0.00000 0.00000 -0.07189 0.00000 0.00000 20 2PZ 0.39088 0.38032 0.00000 0.00000 0.16044 21 3S -0.05287 -0.22916 0.00000 0.00000 1.77351 22 3PX 0.00000 0.00000 0.00000 -0.02330 0.00000 23 3PY 0.00000 0.00000 -0.02330 0.00000 0.00000 24 3PZ 0.24640 0.25626 0.00000 0.00000 0.30140 25 4XX 0.00143 -0.00034 0.00554 0.00000 -0.04114 26 4YY 0.00143 -0.00034 -0.00554 0.00000 -0.04114 27 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02855 28 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 30 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 31 3 H 1S -0.10030 0.13719 -0.27190 0.00000 0.01757 32 2S -0.07603 0.14661 -0.31808 0.00000 -0.10513 33 3PX 0.00000 0.00000 0.00000 0.00543 0.00000 34 3PY -0.00732 0.00599 -0.00559 0.00000 0.00167 35 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 36 4 H 1S -0.10030 0.13719 0.13595 -0.23547 0.01757 37 2S -0.07603 0.14661 0.15904 -0.27546 -0.10513 38 3PX -0.00634 0.00518 0.00477 -0.00284 0.00144 39 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 40 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 41 5 H 1S -0.10030 0.13719 0.13595 0.23547 0.01757 42 2S -0.07603 0.14661 0.15904 0.27546 -0.10513 43 3PX 0.00634 -0.00518 -0.00477 -0.00284 -0.00144 44 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 45 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 46 6 H 1S 0.06598 0.04115 -0.06624 0.00000 -0.06475 47 2S 0.03292 0.06126 -0.06968 0.00000 -0.84312 48 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 49 3PY -0.00612 -0.00294 0.00110 0.00000 -0.01190 50 3PZ 0.00819 0.00996 -0.00226 0.00000 -0.00242 51 7 H 1S 0.06598 0.04115 0.03312 0.05737 -0.06475 52 2S 0.03292 0.06126 0.03484 0.06035 -0.84312 53 3PX 0.00530 0.00255 0.00122 0.00039 0.01031 54 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 55 3PZ 0.00819 0.00996 0.00113 0.00195 -0.00242 56 8 H 1S 0.06598 0.04115 0.03312 -0.05737 -0.06475 57 2S 0.03292 0.06126 0.03484 -0.06035 -0.84312 58 3PX -0.00530 -0.00255 -0.00122 0.00039 -0.01031 59 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 60 3PZ 0.00819 0.00996 0.00113 -0.00195 -0.00242 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10588 0.10588 0.18555 0.22070 0.22070 1 1 B 1S 0.00000 0.00000 -0.03312 0.00000 0.00000 2 2S 0.00000 0.00000 0.02377 0.00000 0.00000 3 2PX 0.03237 0.00000 0.00000 0.30266 0.00000 4 2PY 0.00000 -0.03237 0.00000 0.00000 0.30266 5 2PZ 0.00000 0.00000 0.36111 0.00000 0.00000 6 3S 0.00000 0.00000 0.16937 0.00000 0.00000 7 3PX -0.14091 0.00000 0.00000 1.89464 0.00000 8 3PY 0.00000 0.14091 0.00000 0.00000 1.89464 9 3PZ 0.00000 0.00000 1.36146 0.00000 0.00000 10 4XX 0.00000 -0.00413 0.01403 0.00000 -0.01682 11 4YY 0.00000 0.00413 0.01403 0.00000 0.01682 12 4ZZ 0.00000 0.00000 -0.00822 0.00000 0.00000 13 4XY 0.00477 0.00000 0.00000 -0.01942 0.00000 14 4XZ 0.00617 0.00000 0.00000 0.01421 0.00000 15 4YZ 0.00000 -0.00617 0.00000 0.00000 0.01421 16 2 N 1S 0.00000 0.00000 0.02412 0.00000 0.00000 17 2S 0.00000 0.00000 -0.04947 0.00000 0.00000 18 2PX 0.41467 0.00000 0.00000 -0.00543 0.00000 19 2PY 0.00000 -0.41467 0.00000 0.00000 -0.00543 20 2PZ 0.00000 0.00000 0.33386 0.00000 0.00000 21 3S 0.00000 0.00000 -0.17804 0.00000 0.00000 22 3PX 0.99893 0.00000 0.00000 -0.19339 0.00000 23 3PY 0.00000 -0.99893 0.00000 0.00000 -0.19339 24 3PZ 0.00000 0.00000 0.80189 0.00000 0.00000 25 4XX 0.00000 -0.01255 -0.00653 0.00000 0.00178 26 4YY 0.00000 0.01255 -0.00653 0.00000 -0.00178 27 4ZZ 0.00000 0.00000 0.03137 0.00000 0.00000 28 4XY 0.01449 0.00000 0.00000 0.00206 0.00000 29 4XZ -0.00068 0.00000 0.00000 -0.03552 0.00000 30 4YZ 0.00000 0.00068 0.00000 0.00000 -0.03552 31 3 H 1S 0.00000 -0.00725 0.04538 0.00000 0.10411 32 2S 0.00000 0.02768 0.31387 0.00000 1.89574 33 3PX -0.00215 0.00000 0.00000 0.01726 0.00000 34 3PY 0.00000 0.00041 -0.00390 0.00000 -0.00003 35 3PZ 0.00000 0.00358 0.01321 0.00000 -0.00016 36 4 H 1S 0.00628 0.00362 0.04538 0.09017 -0.05206 37 2S -0.02398 -0.01384 0.31387 1.64176 -0.94787 38 3PX -0.00085 0.00075 -0.00338 0.00429 0.00749 39 3PY -0.00075 0.00172 0.00195 0.00749 0.01294 40 3PZ -0.00310 -0.00179 0.01321 -0.00014 0.00008 41 5 H 1S -0.00628 0.00362 0.04538 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0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00002 0.00000 0.00003 0.00001 42 2S -0.00011 0.00030 0.00003 0.00027 0.00009 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 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00244 -0.00032 0.00000 0.00000 0.00273 47 2S 0.00198 0.00036 0.00000 0.00000 0.00036 48 3PX 0.00000 0.00000 -0.00012 0.00007 0.00000 49 3PY -0.00002 -0.00006 0.00000 0.00000 0.00010 50 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00003 51 7 H 1S -0.00135 -0.00032 0.00182 0.00205 0.00068 52 2S -0.00097 0.00036 0.00023 0.00027 0.00009 53 3PX -0.00012 -0.00004 0.00002 0.00003 0.00006 54 3PY 0.00000 -0.00001 -0.00002 0.00006 0.00001 55 3PZ -0.00002 0.00001 0.00002 -0.00002 -0.00001 56 8 H 1S -0.00135 -0.00032 0.00182 0.00205 0.00068 57 2S -0.00097 0.00036 0.00023 0.00027 0.00009 58 3PX -0.00012 -0.00004 0.00002 0.00003 0.00006 59 3PY 0.00000 -0.00001 -0.00002 0.00006 0.00001 60 3PZ -0.00002 0.00001 0.00002 -0.00002 -0.00001 31 32 33 34 35 31 3 H 1S 0.20655 32 2S 0.15098 0.25782 33 3PX 0.00000 0.00000 0.00006 34 3PY 0.00000 0.00000 0.00000 0.00025 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 36 4 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 37 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 38 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 39 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 42 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 43 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 44 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 47 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 -0.00034 0.00000 0.00000 0.00000 52 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.20655 37 2S 0.15098 0.25782 38 3PX 0.00000 0.00000 0.00020 39 3PY 0.00000 0.00000 0.00000 0.00011 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 41 5 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 42 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 43 3PX 0.00002 0.00018 0.00000 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 -0.00034 0.00000 0.00000 0.00000 47 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 52 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 57 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 5 H 1S 0.20655 42 2S 0.15098 0.25782 43 3PX 0.00000 0.00000 0.00020 44 3PY 0.00000 0.00000 0.00000 0.00011 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 46 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 47 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 52 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.07023 0.06748 48 3PX 0.00000 0.00000 0.00030 49 3PY 0.00000 0.00000 0.00000 0.00095 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 51 7 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 52 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 53 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 54 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 57 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 58 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 59 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20934 52 2S 0.07023 0.06748 53 3PX 0.00000 0.00000 0.00079 54 3PY 0.00000 0.00000 0.00000 0.00046 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 56 8 H 1S -0.00092 -0.00633 0.00023 0.00000 0.00000 57 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 58 3PX 0.00023 0.00017 0.00003 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 0.20934 57 2S 0.07023 0.06748 58 3PX 0.00000 0.00000 0.00079 59 3PY 0.00000 0.00000 0.00000 0.00046 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 B 1S 1.99158 2 2S 0.51496 3 2PX 0.60253 4 2PY 0.60253 5 2PZ 0.31496 6 3S 0.33500 7 3PX 0.25511 8 3PY 0.25511 9 3PZ 0.04280 10 4XX 0.01263 11 4YY 0.01263 12 4ZZ 0.00900 13 4XY 0.00959 14 4XZ 0.00280 15 4YZ 0.00280 16 2 N 1S 1.99170 17 2S 0.78804 18 2PX 0.80880 19 2PY 0.80880 20 2PZ 0.92302 21 3S 0.84756 22 3PX 0.43251 23 3PY 0.43251 24 3PZ 0.57301 25 4XX -0.01100 26 4YY -0.01100 27 4ZZ -0.01310 28 4XY 0.00459 29 4XZ 0.00813 30 4YZ 0.00813 31 3 H 1S 0.52257 32 2S 0.58878 33 3PX 0.00108 34 3PY 0.00364 35 3PZ 0.00090 36 4 H 1S 0.52257 37 2S 0.58878 38 3PX 0.00300 39 3PY 0.00172 40 3PZ 0.00090 41 5 H 1S 0.52257 42 2S 0.58878 43 3PX 0.00300 44 3PY 0.00172 45 3PZ 0.00090 46 6 H 1S 0.50809 47 2S 0.16572 48 3PX 0.00417 49 3PY 0.01324 50 3PZ 0.00657 51 7 H 1S 0.50809 52 2S 0.16572 53 3PX 0.01097 54 3PY 0.00643 55 3PZ 0.00657 56 8 H 1S 0.50809 57 2S 0.16572 58 3PX 0.01097 59 3PY 0.00643 60 3PZ 0.00657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581737 0.182696 0.417380 0.417380 0.417380 -0.017513 2 N 0.182696 6.476208 -0.027561 -0.027561 -0.027561 0.338496 3 H 0.417380 -0.027561 0.766704 -0.020044 -0.020044 0.003400 4 H 0.417380 -0.027561 -0.020044 0.766704 -0.020044 -0.001437 5 H 0.417380 -0.027561 -0.020044 -0.020044 0.766704 -0.001437 6 H -0.017513 0.338496 0.003400 -0.001437 -0.001437 0.419011 7 H -0.017513 0.338496 -0.001437 -0.001437 0.003400 -0.021366 8 H -0.017513 0.338496 -0.001437 0.003400 -0.001437 -0.021366 7 8 1 B -0.017513 -0.017513 2 N 0.338496 0.338496 3 H -0.001437 -0.001437 4 H -0.001437 0.003400 5 H 0.003400 -0.001437 6 H -0.021366 -0.021366 7 H 0.419011 -0.021366 8 H -0.021366 0.419011 Mulliken charges: 1 1 B 0.035963 2 N -0.591711 3 H -0.116961 4 H -0.116961 5 H -0.116961 6 H 0.302211 7 H 0.302211 8 H 0.302211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.314921 2 N 0.314921 APT charges: 1 1 B 0.527907 2 N -0.363449 3 H -0.235341 4 H -0.235340 5 H -0.235340 6 H 0.180514 7 H 0.180518 8 H 0.180518 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178114 2 N 0.178102 Electronic spatial extent (au): = 117.9494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5740 YY= -15.5740 ZZ= -16.1041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1767 YY= 0.1767 ZZ= -0.3534 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5905 ZZZ= 18.3875 XYY= 0.0000 XXY= -1.5905 XXZ= 8.1056 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1056 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2857 YYYY= -34.2857 ZZZZ= -106.7120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4286 XXZZ= -23.5213 YYZZ= -23.5213 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043573141933D+01 E-N=-2.729595135174D+02 KE= 8.236772561646D+01 Symmetry A' KE= 7.822496646346D+01 Symmetry A" KE= 4.142759152999D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413332 21.956804 2 (A1)--O -6.674598 10.799437 3 (A1)--O -0.947362 1.854117 4 (E)--O -0.547792 1.348006 5 (E)--O -0.547792 1.348006 6 (A1)--O -0.503751 1.215996 7 (A1)--O -0.346769 1.214750 8 (E)--O -0.267077 0.723374 9 (E)--O -0.267077 0.723374 10 (A1)--V 0.028170 1.063306 11 (E)--V 0.105883 1.056027 12 (E)--V 0.105883 1.056027 13 (A1)--V 0.185547 1.079003 14 (E)--V 0.220704 0.666327 15 (E)--V 0.220704 0.666327 16 (A1)--V 0.249612 1.207160 17 (E)--V 0.454918 1.389421 18 (E)--V 0.454918 1.389421 19 (A1)--V 0.478589 1.641421 20 (E)--V 0.652871 1.724086 21 (E)--V 0.652871 1.724086 22 (A1)--V 0.668721 2.060925 23 (A1)--V 0.788826 2.227627 24 (E)--V 0.801446 2.818103 25 (E)--V 0.801446 2.818103 26 (A1)--V 0.887401 2.303478 27 (E)--V 0.956726 2.076636 28 (E)--V 0.956726 2.076636 29 (A1)--V 0.999514 2.325222 30 (E)--V 1.185019 2.115909 31 (E)--V 1.185019 2.115909 32 (A1)--V 1.441516 2.589379 33 (E)--V 1.548978 2.505605 34 (E)--V 1.548978 2.505605 35 (A1)--V 1.660725 2.851614 36 (E)--V 1.760791 2.730213 37 (E)--V 1.760791 2.730213 38 (A2)--V 2.005342 2.906732 39 (A2)--V 2.086509 2.772344 40 (E)--V 2.181247 3.442354 41 (E)--V 2.181247 3.442354 42 (E)--V 2.270467 3.109800 43 (E)--V 2.270467 3.109800 44 (A1)--V 2.294329 3.614273 45 (E)--V 2.443361 3.301931 46 (E)--V 2.443361 3.301931 47 (A1)--V 2.447625 3.173960 48 (E)--V 2.691825 3.490265 49 (E)--V 2.691825 3.490265 50 (A1)--V 2.724961 3.722388 51 (E)--V 2.906697 3.974286 52 (E)--V 2.906697 3.974286 53 (A1)--V 3.040884 4.392780 54 (A1)--V 3.163711 5.630118 55 (E)--V 3.219231 4.594564 56 (E)--V 3.219231 4.594564 57 (E)--V 3.402083 5.213047 58 (E)--V 3.402083 5.213047 59 (A1)--V 3.636832 7.739138 60 (A1)--V 4.113425 9.217242 Total kinetic energy from orbitals= 8.236772561646D+01 Exact polarizability: 24.104 0.000 24.103 0.000 0.000 22.950 Approx polarizability: 31.234 0.000 31.234 0.000 0.000 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: NH3 BH3 Final 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 B 1 S Cor( 1S) 1.99948 -6.58893 2 B 1 S Val( 2S) 0.85102 0.04294 3 B 1 S Ryd( 3S) 0.00019 0.80539 4 B 1 S Ryd( 4S) 0.00001 3.57275 5 B 1 px Val( 2p) 0.95392 0.11569 6 B 1 px Ryd( 3p) 0.00097 0.44943 7 B 1 py Val( 2p) 0.95392 0.11569 8 B 1 py Ryd( 3p) 0.00097 0.44943 9 B 1 pz Val( 2p) 0.40499 0.09570 10 B 1 pz Ryd( 3p) 0.00132 0.48331 11 B 1 dxy Ryd( 3d) 0.00093 1.98523 12 B 1 dxz Ryd( 3d) 0.00008 1.70302 13 B 1 dyz Ryd( 3d) 0.00008 1.70302 14 B 1 dx2y2 Ryd( 3d) 0.00093 1.98523 15 B 1 dz2 Ryd( 3d) 0.00143 1.93906 16 N 2 S Cor( 1S) 1.99973 -14.26079 17 N 2 S Val( 2S) 1.43850 -0.67173 18 N 2 S Ryd( 3S) 0.00104 1.39032 19 N 2 S Ryd( 4S) 0.00000 3.83674 20 N 2 px Val( 2p) 1.44423 -0.27985 21 N 2 px Ryd( 3p) 0.00047 0.76242 22 N 2 py Val( 2p) 1.44423 -0.27985 23 N 2 py Ryd( 3p) 0.00047 0.76242 24 N 2 pz Val( 2p) 1.62710 -0.30106 25 N 2 pz Ryd( 3p) 0.00338 0.80008 26 N 2 dxy Ryd( 3d) 0.00029 2.38735 27 N 2 dxz Ryd( 3d) 0.00112 2.16283 28 N 2 dyz Ryd( 3d) 0.00112 2.16283 29 N 2 dx2y2 Ryd( 3d) 0.00029 2.38735 30 N 2 dz2 Ryd( 3d) 0.00004 2.30051 31 H 3 S Val( 1S) 1.05830 0.04397 32 H 3 S Ryd( 2S) 0.00014 0.80206 33 H 3 px Ryd( 2p) 0.00001 2.33179 34 H 3 py Ryd( 2p) 0.00029 2.90436 35 H 3 pz Ryd( 2p) 0.00008 2.33611 36 H 4 S Val( 1S) 1.05830 0.04397 37 H 4 S Ryd( 2S) 0.00014 0.80206 38 H 4 px Ryd( 2p) 0.00022 2.76122 39 H 4 py Ryd( 2p) 0.00008 2.47493 40 H 4 pz Ryd( 2p) 0.00008 2.33611 41 H 5 S Val( 1S) 1.05830 0.04397 42 H 5 S Ryd( 2S) 0.00014 0.80206 43 H 5 px Ryd( 2p) 0.00022 2.76122 44 H 5 py Ryd( 2p) 0.00008 2.47493 45 H 5 pz Ryd( 2p) 0.00008 2.33611 46 H 6 S Val( 1S) 0.56158 0.09989 47 H 6 S Ryd( 2S) 0.00110 0.55193 48 H 6 px Ryd( 2p) 0.00022 2.29801 49 H 6 py Ryd( 2p) 0.00056 2.91487 50 H 6 pz Ryd( 2p) 0.00031 2.37520 51 H 7 S Val( 1S) 0.56158 0.09989 52 H 7 S Ryd( 2S) 0.00110 0.55193 53 H 7 px Ryd( 2p) 0.00048 2.76066 54 H 7 py Ryd( 2p) 0.00031 2.45223 55 H 7 pz Ryd( 2p) 0.00031 2.37520 56 H 8 S Val( 1S) 0.56158 0.09989 57 H 8 S Ryd( 2S) 0.00110 0.55193 58 H 8 px Ryd( 2p) 0.00048 2.76066 59 H 8 py Ryd( 2p) 0.00031 2.45223 60 H 8 pz Ryd( 2p) 0.00031 2.37520 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.17023 1.99948 3.16385 0.00690 5.17023 N 2 -0.96199 1.99973 5.95406 0.00820 7.96199 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 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 0.43623 0.00000 0.56158 0.00219 0.56377 H 7 0.43623 0.00000 0.56158 0.00219 0.56377 H 8 0.43623 0.00000 0.56158 0.00219 0.56377 ======================================================================= * 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 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.31) N 2 [core]2S( 1.44)2p( 4.52) H 3 1S( 1.06) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 0.56) H 7 1S( 0.56) H 8 1S( 0.56) 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 17.95504 0.04496 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95583 ( 99.685% of 14) ================== ============================ Total Lewis 17.95504 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03576 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04496 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99381) BD ( 1) B 1 - N 2 ( 18.11%) 0.4255* B 1 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 0.0000 0.0000 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 81.89%) 0.9050* N 2 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 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 2. (1.99085) BD ( 1) B 1 - H 3 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2258 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 3. (1.99085) BD ( 1) B 1 - H 4 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2258 -0.0154 -0.0219 0.0034 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 4. (1.99085) BD ( 1) B 1 - H 5 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2258 -0.0154 0.0219 -0.0034 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 5. (1.99649) BD ( 1) N 2 - H 6 ( 72.14%) 0.8493* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0020 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 6. (1.99649) BD ( 1) N 2 - H 7 ( 72.14%) 0.8493* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 ( 27.86%) 0.5279* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 7. (1.99649) BD ( 1) N 2 - H 8 ( 72.14%) 0.8493* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 ( 27.86%) 0.5279* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 8. (1.99947) CR ( 1) B 1 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 2 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. (0.00100) RY*( 1) B 1 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 0.2435 0.0000 0.0000 0.0000 11. (0.00100) RY*( 2) B 1 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 0.2435 -0.1268 0.0000 12. (0.00066) RY*( 3) B 1 s( 1.83%)p51.06( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0556 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 13. (0.00002) RY*( 4) B 1 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 14. (0.00000) RY*( 5) B 1 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 1.81%)d54.36( 98.19%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 18. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 1.61%)d61.20( 98.39%) 19. (0.00000) RY*(10) B 1 s( 0.75%)p 6.77( 5.07%)d99.99( 94.19%) 20. (0.00048) RY*( 1) N 2 s( 59.83%)p 0.63( 37.81%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0350 0.6139 0.0000 0.0000 0.0000 0.0000 -0.1537 21. (0.00032) RY*( 2) N 2 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 -0.2203 0.9735 0.0000 0.0000 0.0000 22. (0.00032) RY*( 3) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2203 0.0000 23. (0.00003) RY*( 4) N 2 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.07%) 24. (0.00000) RY*( 5) N 2 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 26. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 27. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 28. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 29. (0.00000) RY*(10) N 2 s( 1.86%)p 0.31( 0.57%)d52.54( 97.57%) 30. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0000 -0.0349 0.1392 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.15%)p99.99( 99.85%) 33. (0.00001) RY*( 4) H 3 s( 1.95%)p50.36( 98.05%) 34. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0302 0.0174 0.1392 35. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 1.95%)p50.36( 98.05%) 38. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0302 0.0174 0.1392 39. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 1.95%)p50.36( 98.05%) 42. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.0000 -0.0415 0.2941 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 44. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0000 0.1385 -0.9448 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00119) RY*( 1) H 7 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.0359 0.0207 0.2941 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 48. (0.00021) RY*( 3) H 7 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1200 -0.0693 -0.9448 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00119) RY*( 1) H 8 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 -0.0359 0.0207 0.2941 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 52. (0.00021) RY*( 3) H 8 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1200 -0.0693 -0.9448 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00525) BD*( 1) B 1 - N 2 ( 81.89%) 0.9050* B 1 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 0.0000 0.0000 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 18.11%) -0.4255* N 2 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 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 55. (0.00206) BD*( 1) B 1 - H 3 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2258 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.87%) -0.6846* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 56. (0.00206) BD*( 1) B 1 - H 4 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2258 -0.0154 -0.0219 0.0034 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 57. (0.00206) BD*( 1) B 1 - H 5 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2258 -0.0154 0.0219 -0.0034 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 58. (0.00811) BD*( 1) N 2 - H 6 ( 27.86%) 0.5279* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0000 0.0000 -0.8160 -0.0146 -0.3434 -0.0045 0.0000 0.0000 -0.0199 0.0114 0.0020 ( 72.14%) -0.8493* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0049 59. (0.00811) BD*( 1) N 2 - H 7 ( 27.86%) 0.5279* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.7067 -0.0127 -0.4080 -0.0073 0.3434 0.0045 0.0098 -0.0172 -0.0099 0.0057 -0.0020 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0049 60. (0.00811) BD*( 1) N 2 - H 8 ( 27.86%) 0.5279* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.7067 -0.0127 0.4080 0.0073 -0.3434 -0.0045 0.0098 -0.0172 0.0099 -0.0057 0.0020 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0049 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) B 1 - H 3 104.6 270.0 106.6 270.0 2.0 -- -- -- 3. BD ( 1) B 1 - H 4 104.6 150.0 106.6 150.0 2.0 -- -- -- 4. BD ( 1) B 1 - H 5 104.6 30.0 106.6 30.0 2.0 -- -- -- 5. BD ( 1) N 2 - H 6 69.0 90.0 67.3 90.0 1.7 -- -- -- 6. BD ( 1) N 2 - H 7 69.0 210.0 67.3 210.0 1.7 -- -- -- 7. BD ( 1) N 2 - H 8 69.0 330.0 67.3 330.0 1.7 -- -- -- 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) B 1 - N 2 / 42. RY*( 1) H 6 0.73 1.32 0.028 1. BD ( 1) B 1 - N 2 / 46. RY*( 1) H 7 0.73 1.32 0.028 1. BD ( 1) B 1 - N 2 / 50. RY*( 1) H 8 0.73 1.32 0.028 1. BD ( 1) B 1 - N 2 / 58. BD*( 1) N 2 - H 6 1.47 1.02 0.034 1. BD ( 1) B 1 - N 2 / 59. BD*( 1) N 2 - H 7 1.47 1.02 0.034 1. BD ( 1) B 1 - N 2 / 60. BD*( 1) N 2 - H 8 1.47 1.02 0.034 2. BD ( 1) B 1 - H 3 / 54. BD*( 1) B 1 - N 2 0.54 0.61 0.016 2. BD ( 1) B 1 - H 3 / 58. BD*( 1) N 2 - H 6 2.15 0.76 0.036 3. BD ( 1) B 1 - H 4 / 54. BD*( 1) B 1 - N 2 0.54 0.61 0.016 3. BD ( 1) B 1 - H 4 / 60. BD*( 1) N 2 - H 8 2.15 0.76 0.036 4. BD ( 1) B 1 - H 5 / 54. BD*( 1) B 1 - N 2 0.54 0.61 0.016 4. BD ( 1) B 1 - H 5 / 59. BD*( 1) N 2 - H 7 2.15 0.76 0.036 5. BD ( 1) N 2 - H 6 / 11. RY*( 2) B 1 0.52 1.22 0.023 5. BD ( 1) N 2 - H 6 / 54. BD*( 1) B 1 - N 2 0.80 0.94 0.025 6. BD ( 1) N 2 - H 7 / 54. BD*( 1) B 1 - N 2 0.80 0.94 0.025 7. BD ( 1) N 2 - H 8 / 54. BD*( 1) B 1 - N 2 0.80 0.94 0.025 8. CR ( 1) B 1 / 54. BD*( 1) B 1 - N 2 1.02 6.86 0.075 9. CR ( 1) N 2 / 12. RY*( 3) B 1 0.92 14.87 0.104 9. CR ( 1) N 2 / 54. BD*( 1) B 1 - N 2 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) B 1 - N 2 1.99381 -0.59767 58(g),59(g),60(g),42(v) 46(v),50(v) 2. BD ( 1) B 1 - H 3 1.99085 -0.33991 58(v),54(g) 3. BD ( 1) B 1 - H 4 1.99085 -0.33991 60(v),54(g) 4. BD ( 1) B 1 - H 5 1.99085 -0.33991 59(v),54(g) 5. BD ( 1) N 2 - H 6 1.99649 -0.67478 54(g),11(v) 6. BD ( 1) N 2 - H 7 1.99649 -0.67478 54(g) 7. BD ( 1) N 2 - H 8 1.99649 -0.67478 54(g) 8. CR ( 1) B 1 1.99947 -6.58900 54(g) 9. CR ( 1) N 2 1.99973 -14.26067 12(v),54(g) 10. RY*( 1) B 1 0.00100 0.54797 11. RY*( 2) B 1 0.00100 0.54797 12. RY*( 3) B 1 0.00066 0.60749 13. RY*( 4) B 1 0.00002 0.82441 14. RY*( 5) B 1 0.00000 3.51433 15. RY*( 6) B 1 0.00000 1.95291 16. RY*( 7) B 1 0.00000 1.63056 17. RY*( 8) B 1 0.00000 1.63785 18. RY*( 9) B 1 0.00000 1.94561 19. RY*( 10) B 1 0.00000 1.83607 20. RY*( 1) N 2 0.00048 1.25747 21. RY*( 2) N 2 0.00032 2.28922 22. RY*( 3) N 2 0.00032 2.28922 23. RY*( 4) N 2 0.00003 0.95550 24. RY*( 5) N 2 0.00000 3.82305 25. RY*( 6) N 2 0.00000 2.25297 26. RY*( 7) N 2 0.00000 0.76425 27. RY*( 8) N 2 0.00000 0.76583 28. RY*( 9) N 2 0.00000 2.25139 29. RY*( 10) N 2 0.00000 2.29864 30. RY*( 1) H 3 0.00014 0.83263 31. RY*( 2) H 3 0.00001 2.33179 32. RY*( 3) H 3 0.00001 2.90678 33. RY*( 4) H 3 0.00001 2.30092 34. RY*( 1) H 4 0.00014 0.83263 35. RY*( 2) H 4 0.00001 2.76314 36. RY*( 3) H 4 0.00001 2.47543 37. RY*( 4) H 4 0.00001 2.30092 38. RY*( 1) H 5 0.00014 0.83263 39. RY*( 2) H 5 0.00001 2.76314 40. RY*( 3) H 5 0.00001 2.47543 41. RY*( 4) H 5 0.00001 2.30092 42. RY*( 1) H 6 0.00119 0.72001 43. RY*( 2) H 6 0.00022 2.29801 44. RY*( 3) H 6 0.00021 2.15149 45. RY*( 4) H 6 0.00001 2.96037 46. RY*( 1) H 7 0.00119 0.72001 47. RY*( 2) H 7 0.00022 2.29801 48. RY*( 3) H 7 0.00021 2.15149 49. RY*( 4) H 7 0.00001 2.96037 50. RY*( 1) H 8 0.00119 0.72001 51. RY*( 2) H 8 0.00022 2.29801 52. RY*( 3) H 8 0.00021 2.15149 53. RY*( 4) H 8 0.00001 2.96037 54. BD*( 1) B 1 - N 2 0.00525 0.26736 55. BD*( 1) B 1 - H 3 0.00206 0.48723 56. BD*( 1) B 1 - H 4 0.00206 0.48723 57. BD*( 1) B 1 - H 5 0.00206 0.48723 58. BD*( 1) N 2 - H 6 0.00811 0.41825 59. BD*( 1) N 2 - H 7 0.00811 0.41825 60. BD*( 1) N 2 - H 8 0.00811 0.41825 ------------------------------- Total Lewis 17.95504 ( 99.7502%) Valence non-Lewis 0.03576 ( 0.1987%) 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1483 -0.0602 -0.0067 14.4291 16.6814 16.6904 Low frequencies --- 263.2246 631.4943 638.9660 Diagonal vibrational polarizability: 2.5460176 2.5460350 5.0326379 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 -- 263.2105 631.4943 638.9658 Red. masses -- 1.0078 5.0017 1.0452 Frc consts -- 0.0411 1.1752 0.2514 IR Inten -- 0.0000 14.0981 3.5600 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 2 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 3 1 -0.36 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.46 4 1 0.18 0.32 0.00 0.03 -0.02 0.29 -0.02 -0.14 -0.23 5 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 0.02 -0.14 -0.23 6 1 -0.45 0.00 0.00 0.00 0.00 -0.36 0.00 -0.17 0.59 7 1 0.22 -0.39 0.00 0.00 0.00 -0.36 0.02 -0.20 -0.29 8 1 0.22 0.39 0.00 0.00 0.00 -0.36 -0.02 -0.20 -0.29 4 5 6 E E E Frequencies -- 638.9663 1068.9829 1068.9843 Red. masses -- 1.0452 1.3343 1.3343 Frc consts -- 0.2514 0.8984 0.8984 IR Inten -- 3.5575 40.5387 40.5410 Atom AN X Y Z X Y Z X Y Z 1 5 -0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 2 7 -0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 3 1 0.15 0.00 0.00 0.00 -0.04 0.63 -0.17 0.00 0.00 4 1 0.12 0.02 -0.40 -0.06 -0.14 -0.31 -0.07 -0.06 0.55 5 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 -0.07 0.06 -0.55 6 1 0.21 0.00 0.00 0.00 0.07 -0.45 0.13 0.00 0.00 7 1 0.18 -0.02 0.51 -0.03 0.11 0.22 0.08 -0.03 0.39 8 1 0.18 0.02 -0.51 0.03 0.11 0.22 0.08 0.03 -0.39 7 8 9 A1 E E Frequencies -- 1196.2350 1203.2860 1203.2861 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9654 0.9050 0.9050 IR Inten -- 109.1123 3.4914 3.4921 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 2 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.17 -0.55 0.75 0.00 0.00 0.00 -0.13 0.28 4 1 0.15 -0.09 -0.55 0.09 0.38 0.24 0.38 0.53 -0.14 5 1 -0.15 -0.09 -0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 6 1 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.02 0.00 0.01 0.02 0.01 -0.01 0.01 8 1 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 10 11 12 A1 E E Frequencies -- 1329.8345 1676.5378 1676.5383 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2287 1.7480 1.7480 IR Inten -- 113.5661 27.5281 27.5283 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 0.06 0.00 3 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 6 1 0.00 0.21 -0.53 0.75 0.00 0.00 0.00 0.15 -0.29 7 1 -0.18 -0.11 -0.53 0.08 -0.39 -0.25 0.39 -0.52 0.14 8 1 0.18 -0.11 -0.53 0.08 0.39 0.25 -0.39 -0.52 0.14 13 14 15 A1 E E Frequencies -- 2472.2725 2532.6759 2532.6762 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6796 4.2239 4.2239 IR Inten -- 67.1084 231.1646 231.1398 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.10 0.00 0.00 0.00 0.10 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.56 0.15 0.01 0.00 0.00 0.00 -0.78 -0.21 4 1 0.48 -0.28 0.15 -0.58 0.35 -0.19 0.35 -0.18 0.11 5 1 -0.48 -0.28 0.15 -0.58 -0.35 0.19 -0.35 -0.18 0.11 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A1 E E Frequencies -- 3463.8686 3580.7295 3580.7298 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2603 8.2499 8.2499 IR Inten -- 2.5107 27.8736 27.8737 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.55 0.18 0.00 -0.76 -0.28 0.02 0.00 0.00 7 1 -0.47 -0.27 0.18 -0.34 -0.18 0.14 -0.57 -0.34 0.25 8 1 0.47 -0.27 0.18 0.34 -0.18 0.14 -0.57 0.34 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 7 and mass 14.00307 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 -- 24.55796 103.15310 103.15310 X 0.00000 0.35253 0.93580 Y 0.00000 0.93580 -0.35253 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52691 0.83966 0.83966 Rotational constants (GHZ): 73.48905 17.49575 17.49575 Zero-point vibrational energy 183981.3 (Joules/Mol) 43.97259 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.70 908.58 919.33 919.33 1538.03 (Kelvin) 1538.03 1721.11 1731.26 1731.26 1913.33 2412.16 2412.16 3557.04 3643.95 3643.95 4983.73 5151.86 5151.87 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.385 12.015 57.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.608 6.054 3.114 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126155D-21 -21.899095 -50.424529 Total V=0 0.215278D+11 10.332999 23.792609 Vib (Bot) 0.961299D-32 -32.017142 -73.722193 Vib (Bot) 1 0.736762D+00 -0.132673 -0.305490 Vib (V=0) 0.164041D+01 0.214952 0.494945 Vib (V=0) 1 0.139040D+01 0.143141 0.329594 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192887D+04 3.285304 7.564691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000230330 2 7 0.000000000 0.000000000 0.000016615 3 1 0.000000000 -0.000004868 -0.000037768 4 1 -0.000004216 0.000002434 -0.000037768 5 1 0.000004216 0.000002434 -0.000037768 6 1 0.000000000 -0.000000250 -0.000044547 7 1 0.000000217 0.000000125 -0.000044547 8 1 -0.000000217 0.000000125 -0.000044547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230330 RMS 0.000051491 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 0.04244 0.05831 Eigenvalues --- 0.05831 0.08904 0.08904 0.12356 0.14026 Eigenvalues --- 0.14026 0.19812 0.30425 0.50893 0.50893 Eigenvalues --- 0.61221 0.94756 0.94756 Angle between quadratic step and forces= 36.52 degrees. ClnCor: largest displacement from symmetrization is 7.14D-08 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 4. TrRot= 0.000000 0.000000 0.000156 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 -1.77102 0.00023 0.00000 0.00120 0.00136 -1.76966 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 1.38197 0.00002 0.00000 -0.00015 0.00001 1.38198 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.21258 0.00000 0.00000 0.00020 0.00020 -2.21238 Z3 -2.34583 -0.00004 0.00000 -0.00001 0.00014 -2.34568 X4 -1.91615 0.00000 0.00000 0.00018 0.00018 -1.91597 Y4 1.10629 0.00000 0.00000 -0.00010 -0.00010 1.10619 Z4 -2.34583 -0.00004 0.00000 -0.00001 0.00014 -2.34568 X5 1.91615 0.00000 0.00000 -0.00018 -0.00018 1.91597 Y5 1.10629 0.00000 0.00000 -0.00010 -0.00010 1.10619 Z5 -2.34583 -0.00004 0.00000 -0.00001 0.00014 -2.34568 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 1.79636 0.00000 0.00000 0.00017 0.00017 1.79654 Z6 2.07293 -0.00004 0.00000 -0.00076 -0.00060 2.07233 X7 -1.55570 0.00000 0.00000 -0.00015 -0.00015 -1.55585 Y7 -0.89818 0.00000 0.00000 -0.00009 -0.00009 -0.89827 Z7 2.07293 -0.00004 0.00000 -0.00076 -0.00060 2.07233 X8 1.55570 0.00000 0.00000 0.00015 0.00015 1.55585 Y8 -0.89818 0.00000 0.00000 -0.00009 -0.00009 -0.89827 Z8 2.07293 -0.00004 0.00000 -0.00076 -0.00060 2.07233 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.868801D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MC4716|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3 BH3 Final||0,1|B,0.,0.,-0.937184|N,0.,0.,0.731308|H,-0.00000031,- 1.170847,-1.241359|H,-1.0139830909,0.5854237685,-1.241359|H,1.01398340 1,0.5854232315,-1.241359|H,0.0000002517,0.950594,1.096947|H,-0.8232386 785,-0.475296782,1.096947|H,0.8232384268,-0.475297218,1.096947||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-83.2246901|RMSD=5.634e-009|RMSF=5.14 9e-005|ZeroPoint=0.0700748|Thermal=0.0739197|Dipole=0.,0.,2.1885496|Di poleDeriv=0.3995873,0.,0.,0.,0.399551,0.0000488,0.,0.0000683,0.7845819 ,-0.1986224,0.,0.,0.,-0.1986593,0.0000125,0.,-0.0000202,-0.693064,-0.1 045588,0.,0.,0.,-0.4049652,-0.087986,0.,0.0140027,-0.1965,-0.3298786,0 .1300702,-0.0761743,0.1300828,-0.179658,0.0439801,0.0121394,-0.0070082 ,-0.1964829,-0.3298787,-0.1300702,0.0761743,-0.1300828,-0.1796579,0.04 39801,-0.0121394,-0.0070082,-0.1964829,0.2037827,0.,0.,0.,0.1718047,-0 .037235,0.,-0.0606104,0.1659541,0.1797993,-0.0138455,0.0322445,-0.0138 452,0.1957891,0.0186151,0.0524804,0.0303,0.1659669,0.1797993,0.0138455 ,-0.0322445,0.0138452,0.195789,0.0186151,-0.0524804,0.0303001,0.165966 9|Polar=24.1037647,0.,24.103049,0.,0.0004355,22.9499452|PG=C03V [C3(B1 N1),3SGV(H2)]|NImag=0||0.39578927,0.,0.39578927,0.,-0.00000052,0.19659 909,-0.05335445,0.,0.,0.71392276,0.,-0.05335272,-0.00000277,0.,0.71392 180,0.,0.00000214,-0.05634583,0.,0.00000243,0.35748638,-0.03639863,-0. 00000004,-0.00000001,0.00042428,0.,0.,0.03136812,-0.00000004,-0.194592 23,-0.04138007,0.,0.00036949,-0.00156896,0.00000005,0.20932375,0.,-0.0 3299426,-0.04191858,0.,-0.02547644,-0.01414609,0.00000001,0.04804287,0 .05016678,-0.15504358,0.06850007,-0.03583797,0.00038361,0.00002419,-0. 00135768,0.00205113,0.00091149,0.00052978,0.16483480,0.06850001,-0.075 94709,0.02069083,0.00002380,0.00041060,0.00078357,0.01633268,-0.007904 80,0.00553140,-0.07705707,0.07585707,-0.02857337,0.01649672,-0.0419177 7,-0.02206351,0.01273860,-0.01414658,0.00505522,-0.00230690,0.00436966 ,0.04160634,-0.02402145,0.05016678,-0.15504366,-0.06850003,0.03583799, 0.00038361,-0.00002419,0.00135768,0.00205112,-0.00091150,-0.00052978,- 0.01288276,-0.00771059,0.00452544,0.16483488,-0.06849997,-0.07594701,0 .02069081,-0.00002380,0.00041060,0.00078357,-0.01633268,-0.00790480,0. 00553140,0.00771060,0.00702909,-0.00322450,0.07705702,0.07585699,0.028 57338,0.01649670,-0.04191777,0.02206352,0.01273859,-0.01414658,-0.0050 5522,-0.00230690,0.00436966,-0.00452544,-0.00322450,0.00436966,-0.0416 0635,-0.02402143,0.05016678,0.00072362,0.,0.,-0.06391646,-0.00000008,- 0.00000003,0.00081707,0.,0.,-0.00062025,0.00008890,-0.00000258,-0.0006 2025,-0.00008890,0.00000258,0.05919758,0.,0.00197610,-0.00269173,-0.00 000008,-0.37725599,-0.11188879,0.,0.00165270,0.00002882,-0.00007809,-0 .00000836,0.00065915,0.00007809,-0.00000836,0.00065915,0.00000009,0.40 287974,0.,-0.02322943,-0.00483405,-0.00000004,-0.14034565,-0.08623352, 0.,0.00131682,-0.00668180,-0.00042360,0.00106205,0.00192030,0.00042360 ,0.00106205,0.00192030,0.00000003,0.12845417,0.08778181,0.00166324,0.0 0054247,0.00233106,-0.29892168,-0.13568001,0.09689830,-0.00015665,0.00 034575,-0.00056955,-0.00016601,0.00018417,-0.00057213,0.00144379,0.000 36184,-0.00002496,0.00220955,0.00281887,-0.00035719,0.31695927,0.00054 252,0.00103680,0.00134590,-0.13568032,-0.14225155,0.05594414,0.0001787 6,-0.00047196,-0.00033181,0.00035116,-0.00046260,-0.00032734,0.0003618 4,0.00102598,-0.00001441,-0.03196526,-0.01461811,0.01583986,0.14881870 ,0.14511804,0.02011714,0.01161473,-0.00483370,0.12154251,0.07017250,-0 .08623346,-0.00070796,-0.00089788,0.00192030,-0.00113156,-0.00016417,0 .00192030,-0.00114040,-0.00065841,-0.00668180,-0.01389632,-0.00761059, 0.00306336,-0.11124460,-0.06422706,0.08778181,0.00166324,-0.00054247,- 0.00233106,-0.29892153,0.13568009,-0.09689827,-0.00015665,-0.00034575, 0.00056955,0.00144379,-0.00036184,0.00002496,-0.00016601,-0.00018417,0 .00057213,0.00220957,-0.00281888,0.00035719,-0.02303195,0.01739208,-0. 01353913,0.31695912,-0.00054252,0.00103680,0.00134590,0.13568041,-0.14 225169,0.05594419,-0.00017876,-0.00047196,-0.00033181,-0.00036184,0.00 102598,-0.00001441,-0.00035116,-0.00046260,-0.00032734,0.03196526,-0.0 1461812,0.01583986,-0.01739206,0.01062339,-0.00822926,-0.14881879,0.14 511819,-0.02011714,0.01161474,-0.00483370,-0.12154247,0.07017257,-0.08 623346,0.00070796,-0.00089788,0.00192030,0.00114040,-0.00065841,-0.006 68180,0.00113156,-0.00016417,0.00192030,0.01389631,-0.00761060,0.00306 336,0.01353912,-0.00822927,0.00306336,0.11124456,-0.06422712,0.0877818 1||0.,0.,-0.00023033,0.,0.,-0.00001662,0.,0.00000487,0.00003777,0.0000 0422,-0.00000243,0.00003777,-0.00000422,-0.00000243,0.00003777,0.,0.00 000025,0.00004455,-0.00000022,-0.00000013,0.00004455,0.00000022,-0.000 00013,0.00004455|||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 15:22:55 2018.