Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6352. 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 20-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\JUN_NEW_BH3NH3_OPT_SYM.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; ------------------------ bh3nh3 optimisation freq ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17113 -1.24159 H 1.01423 0.58557 -1.24159 H -1.01423 0.58557 -1.24159 H 0. 0.95077 1.096 H -0.82339 -0.47538 1.096 H 0.82339 -0.47538 1.096 B 0. 0. -0.93604 N 0. 0. 0.731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.171131 -1.241587 2 1 0 1.014229 0.585565 -1.241587 3 1 0 -1.014229 0.585565 -1.241587 4 1 0 0.000000 0.950767 1.095997 5 1 0 -0.823388 -0.475383 1.095997 6 1 0 0.823388 -0.475383 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028458 0.000000 3 H 2.028458 2.028458 0.000000 4 H 3.157016 2.574166 2.574166 0.000000 5 H 2.574166 3.157015 2.574166 1.646776 0.000000 6 H 2.574166 2.574166 3.157015 1.646776 1.646776 7 B 1.210332 1.210332 1.210332 2.243468 2.243468 8 N 2.294045 2.294045 2.294045 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243468 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.171131 0.000000 -1.241587 2 1 0 -0.585565 1.014229 -1.241587 3 1 0 -0.585566 -1.014229 -1.241587 4 1 0 -0.950767 0.000000 1.095997 5 1 0 0.475384 -0.823388 1.095997 6 1 0 0.475384 0.823388 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4569461 17.5156231 17.5156231 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4454001812 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246899531 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 canonical form, NReq=2557799. 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= 7.00D-06 7.30D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.83D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.38D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 84 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03972 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11372 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 1 1 H 1S 0.00004 -0.00063 0.00783 0.02019 0.00000 2 2S 0.00008 0.00506 0.00792 0.01934 0.00000 3 3PX -0.00001 -0.00030 -0.00134 -0.00045 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 5 3PZ -0.00002 0.00009 0.00083 0.00059 0.00000 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01009 0.01748 7 2S 0.00008 0.00506 0.00791 -0.00967 0.01675 8 3PX 0.00001 0.00015 0.00067 0.00057 0.00059 9 3PY -0.00001 -0.00026 -0.00116 0.00059 -0.00011 10 3PZ -0.00002 0.00009 0.00083 -0.00030 0.00051 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01009 -0.01748 12 2S 0.00008 0.00506 0.00791 -0.00967 -0.01675 13 3PX 0.00001 0.00015 0.00067 0.00057 -0.00059 14 3PY 0.00001 0.00026 0.00116 -0.00059 -0.00011 15 3PZ -0.00002 0.00009 0.00083 -0.00030 -0.00051 16 4 H 1S 0.00022 0.00012 0.13831 -0.27404 0.00000 17 2S -0.00040 0.00134 0.01200 -0.15445 0.00000 18 3PX -0.00008 0.00013 0.01847 -0.00936 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.01217 20 3PZ 0.00003 -0.00023 -0.00528 0.00654 0.00000 21 5 H 1S 0.00022 0.00012 0.13831 0.13702 -0.23732 22 2S -0.00040 0.00134 0.01200 0.07722 -0.13376 23 3PX 0.00004 -0.00007 -0.00923 0.00679 0.00932 24 3PY -0.00007 0.00011 0.01599 0.00932 -0.00398 25 3PZ 0.00003 -0.00023 -0.00528 -0.00327 0.00566 26 6 H 1S 0.00022 0.00012 0.13831 0.13702 0.23732 27 2S -0.00040 0.00134 0.01200 0.07722 0.13376 28 3PX 0.00004 -0.00007 -0.00923 0.00679 -0.00932 29 3PY 0.00007 -0.00011 -0.01599 -0.00932 -0.00398 30 3PZ 0.00003 -0.00023 -0.00528 -0.00327 -0.00566 31 7 B 1S -0.00001 0.99298 -0.02711 0.00000 0.00000 32 2S -0.00017 0.05630 0.03791 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04748 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04748 35 2PZ 0.00021 0.00146 0.04165 0.00000 0.00000 36 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00344 0.00078 0.00000 41 4YY 0.00000 -0.00921 -0.00344 -0.00078 0.00000 42 4ZZ 0.00046 -0.00923 0.01349 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00733 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00732 46 8 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 47 2S 0.03475 0.00002 0.42803 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49486 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49486 50 2PZ 0.00085 0.00036 0.06376 0.00000 0.00000 51 3S 0.00450 0.00151 0.43473 0.00001 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 54 3PZ -0.00033 -0.00170 0.02079 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00879 -0.01243 0.00000 56 4YY -0.00828 -0.00020 -0.00879 0.01243 0.00000 57 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.01436 59 4XZ 0.00000 0.00000 0.00000 0.01941 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01941 6 7 8 9 10 O O O O V Eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 0.02815 1 1 H 1S -0.10005 0.13734 0.27184 0.00000 0.01762 2 2S -0.07582 0.14684 0.31815 0.00000 -0.10507 3 3PX 0.00731 -0.00599 -0.00558 0.00000 -0.00167 4 3PY 0.00000 0.00000 0.00000 0.00542 0.00000 5 3PZ -0.00295 -0.00064 0.00496 0.00000 -0.00459 6 2 H 1S -0.10005 0.13734 -0.13592 0.23542 0.01762 7 2S -0.07582 0.14684 -0.15907 0.27553 -0.10506 8 3PX -0.00365 0.00299 0.00267 0.00476 0.00084 9 3PY 0.00633 -0.00519 0.00476 -0.00283 -0.00145 10 3PZ -0.00295 -0.00064 -0.00248 0.00429 -0.00459 11 3 H 1S -0.10005 0.13734 -0.13592 -0.23542 0.01762 12 2S -0.07582 0.14684 -0.15907 -0.27553 -0.10506 13 3PX -0.00365 0.00299 0.00267 -0.00476 0.00084 14 3PY -0.00633 0.00519 -0.00476 -0.00283 0.00145 15 3PZ -0.00295 -0.00064 -0.00248 -0.00429 -0.00459 16 4 H 1S 0.06605 0.04102 0.06631 0.00000 -0.06483 17 2S 0.03298 0.06118 0.06979 0.00000 -0.84329 18 3PX 0.00613 0.00293 0.00110 0.00000 0.01191 19 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 20 3PZ 0.00821 0.00995 0.00227 0.00000 -0.00240 21 5 H 1S 0.06605 0.04102 -0.03316 0.05743 -0.06483 22 2S 0.03298 0.06119 -0.03490 0.06044 -0.84330 23 3PX -0.00306 -0.00146 -0.00101 -0.00122 -0.00596 24 3PY 0.00531 0.00254 -0.00122 0.00040 0.01032 25 3PZ 0.00821 0.00995 -0.00113 0.00196 -0.00240 26 6 H 1S 0.06605 0.04102 -0.03316 -0.05743 -0.06483 27 2S 0.03298 0.06119 -0.03490 -0.06044 -0.84330 28 3PX -0.00306 -0.00146 -0.00101 0.00122 -0.00596 29 3PY -0.00531 -0.00254 0.00122 0.00040 -0.01032 30 3PZ 0.00821 0.00995 -0.00113 -0.00196 -0.00240 31 7 B 1S 0.16039 -0.09552 0.00000 0.00000 -0.01385 32 2S -0.24169 0.16419 0.00000 0.00000 0.01918 33 2PX 0.00000 0.00000 0.37427 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37427 0.00000 35 2PZ -0.07433 -0.23517 0.00000 0.00000 -0.11792 36 3S -0.15363 0.13999 -0.00001 0.00000 0.21195 37 3PX 0.00000 0.00000 0.15741 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15741 0.00000 39 3PZ -0.01274 -0.04990 0.00000 0.00000 -0.22354 40 4XX 0.00315 0.01774 0.02099 0.00000 -0.00124 41 4YY 0.00315 0.01774 -0.02099 0.00000 -0.00124 42 4ZZ -0.01032 -0.03165 0.00000 0.00000 -0.00567 43 4XY 0.00000 0.00000 0.00000 -0.02424 0.00000 44 4XZ 0.00000 0.00000 -0.00597 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00597 0.00000 46 8 N 1S 0.01259 0.05025 0.00000 0.00000 -0.13141 47 2S -0.02572 -0.12053 0.00000 0.00000 0.19936 48 2PX 0.00000 0.00000 -0.07196 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07196 0.00000 50 2PZ 0.39157 0.37973 0.00000 0.00000 0.16051 51 3S -0.05255 -0.22858 0.00000 0.00000 1.77378 52 3PX 0.00000 0.00000 -0.02338 0.00000 0.00001 53 3PY 0.00000 0.00000 0.00000 -0.02338 0.00000 54 3PZ 0.24667 0.25569 0.00000 0.00000 0.30115 55 4XX 0.00144 -0.00033 0.00555 0.00000 -0.04115 56 4YY 0.00144 -0.00033 -0.00555 0.00000 -0.04115 57 4ZZ -0.00295 0.01051 0.00000 0.00000 -0.02850 58 4XY 0.00000 0.00000 0.00000 -0.00641 0.00000 59 4XZ 0.00000 0.00000 -0.01588 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01588 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10581 0.10581 0.18593 0.22058 0.22058 1 1 H 1S 0.00000 -0.00728 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0.00002 59 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00204 0.00027 0.00006 0.00003 -0.00002 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.07017 0.06740 28 3PX 0.00000 0.00000 0.00046 29 3PY 0.00000 0.00000 0.00000 0.00079 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00008 -0.00062 0.00000 0.00000 0.00001 34 2PY -0.00024 -0.00185 0.00000 0.00000 0.00003 35 2PZ -0.00050 -0.00459 0.00000 -0.00001 0.00018 36 3S -0.00121 0.00178 -0.00001 -0.00003 -0.00002 37 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 38 3PY -0.00150 -0.00334 0.00000 0.00000 0.00003 39 3PZ -0.00164 -0.00303 -0.00001 -0.00003 0.00010 40 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 47 2S 0.02712 -0.00262 0.00110 0.00331 0.00084 48 2PX 0.02123 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06370 0.02223 0.00188 0.00080 0.00082 50 2PZ 0.01167 0.00516 0.00042 0.00125 0.00105 51 3S 0.03833 -0.01475 0.00070 0.00210 0.00076 52 3PX 0.01831 0.01022 0.00060 0.00057 0.00008 53 3PY 0.05494 0.03067 0.00057 -0.00007 0.00025 54 3PZ 0.01176 0.00926 0.00014 0.00042 0.00178 55 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 56 4YY 0.00058 0.00092 -0.00009 0.00000 -0.00001 57 4ZZ -0.00032 0.00035 -0.00001 -0.00004 0.00001 58 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 59 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00204 0.00027 0.00006 0.00003 -0.00002 31 32 33 34 35 31 7 B 1S 2.04320 32 2S 0.00019 0.17996 33 2PX 0.00000 0.00000 0.28467 34 2PY 0.00000 0.00000 0.00000 0.28467 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12513 36 3S -0.02515 0.09818 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07337 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07337 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00186 0.00217 0.00000 0.00000 0.00000 41 4YY -0.00186 0.00217 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00392 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00095 47 2S -0.00001 0.00051 0.00000 0.00000 0.01641 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00022 0.00733 0.00000 0.00000 0.04464 51 3S 0.00024 -0.00443 0.00000 0.00000 0.04508 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00274 0.01615 0.00000 0.00000 0.05586 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00010 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00161 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08853 37 3PX 0.00000 0.04956 38 3PY 0.00000 0.00000 0.04956 39 3PZ 0.00000 0.00000 0.00000 0.00548 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00173 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00896 0.00000 0.00000 0.00186 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00209 0.00000 0.00000 0.00655 -0.00050 51 3S -0.02822 0.00000 0.00000 0.00974 -0.00170 52 3PX 0.00000 -0.00347 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00347 0.00000 0.00000 54 3PZ 0.00232 0.00000 0.00000 0.00775 -0.00335 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00031 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00173 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00362 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00050 0.00747 0.00000 0.00000 0.00000 51 3S -0.00170 0.00849 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00078 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00078 54 3PZ -0.00335 0.00916 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05990 47 2S -0.02646 0.39922 48 2PX 0.00000 0.00000 0.50013 49 2PY 0.00000 0.00000 0.00000 0.50013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60318 51 3S -0.03324 0.33368 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20253 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48805 52 3PX 0.00000 0.12919 53 3PY 0.00000 0.00000 0.12919 54 3PZ 0.00000 0.00000 0.00000 0.25332 55 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00517 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52238 2 2S 0.58905 3 3PX 0.00363 4 3PY 0.00107 5 3PZ 0.00090 6 2 H 1S 0.52238 7 2S 0.58905 8 3PX 0.00171 9 3PY 0.00299 10 3PZ 0.00090 11 3 H 1S 0.52238 12 2S 0.58905 13 3PX 0.00171 14 3PY 0.00299 15 3PZ 0.00090 16 4 H 1S 0.50809 17 2S 0.16557 18 3PX 0.01325 19 3PY 0.00416 20 3PZ 0.00657 21 5 H 1S 0.50809 22 2S 0.16557 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 6 H 1S 0.50809 27 2S 0.16557 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51471 33 2PX 0.60212 34 2PY 0.60212 35 2PZ 0.31594 36 3S 0.33510 37 3PX 0.25551 38 3PY 0.25551 39 3PZ 0.04263 40 4XX 0.01261 41 4YY 0.01261 42 4ZZ 0.00910 43 4XY 0.00958 44 4XZ 0.00282 45 4YZ 0.00282 46 8 N 1S 1.99170 47 2S 0.78801 48 2PX 0.80892 49 2PY 0.80892 50 2PZ 0.92321 51 3S 0.84710 52 3PX 0.43251 53 3PY 0.43251 54 3PZ 0.57255 55 4XX -0.01098 56 4YY -0.01098 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00811 60 4YZ 0.00811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766828 -0.020020 -0.020020 0.003408 -0.001445 -0.001445 2 H -0.020020 0.766828 -0.020020 -0.001445 0.003408 -0.001445 3 H -0.020020 -0.020020 0.766828 -0.001445 -0.001445 0.003408 4 H 0.003408 -0.001445 -0.001445 0.418828 -0.021342 -0.021342 5 H -0.001445 0.003408 -0.001445 -0.021342 0.418828 -0.021342 6 H -0.001445 -0.001445 0.003408 -0.021342 -0.021342 0.418828 7 B 0.417307 0.417307 0.417307 -0.017585 -0.017585 -0.017585 8 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 7 8 1 H 0.417307 -0.027581 2 H 0.417307 -0.027581 3 H 0.417307 -0.027581 4 H -0.017585 0.338568 5 H -0.017585 0.338568 6 H -0.017585 0.338568 7 B 3.582402 0.183208 8 N 0.183208 6.475029 Mulliken charges: 1 1 H -0.117032 2 H -0.117032 3 H -0.117032 4 H 0.302356 5 H 0.302356 6 H 0.302356 7 B 0.035226 8 N -0.591198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315871 8 N 0.315871 APT charges: 1 1 H -0.235467 2 H -0.235469 3 H -0.235469 4 H 0.180806 5 H 0.180810 6 H 0.180810 7 B 0.527461 8 N -0.363486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178945 8 N 0.178941 Electronic spatial extent (au): = 117.9050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5932 YYY= 0.0000 ZZZ= 18.3895 XYY= 1.5932 XXY= 0.0000 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6652 XXXY= 0.0000 XXXZ= -0.7833 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5151 YYZZ= -23.5151 XXYZ= 0.0000 YYXZ= 0.7833 ZZXY= 0.0000 N-N= 4.044540018120D+01 E-N=-2.729767788706D+02 KE= 8.236709742139D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413466 21.956784 2 O -6.674652 10.799456 3 O -0.947574 1.854326 4 O -0.548052 1.348105 5 O -0.548051 1.348106 6 O -0.503863 1.217570 7 O -0.346837 1.212958 8 O -0.266909 0.723121 9 O -0.266908 0.723122 10 V 0.028148 1.063436 11 V 0.105811 1.055855 12 V 0.105811 1.055854 13 V 0.185930 1.077666 14 V 0.220579 0.666826 15 V 0.220581 0.666826 16 V 0.249566 1.208194 17 V 0.455129 1.389981 18 V 0.455129 1.389980 19 V 0.478534 1.641816 20 V 0.652905 1.724399 21 V 0.652908 1.724392 22 V 0.668462 2.061708 23 V 0.788811 2.228188 24 V 0.801369 2.818135 25 V 0.801369 2.818129 26 V 0.887509 2.302742 27 V 0.956384 2.075918 28 V 0.956384 2.075918 29 V 0.999386 2.325657 30 V 1.184841 2.115764 31 V 1.184841 2.115764 32 V 1.441711 2.588902 33 V 1.549381 2.506165 34 V 1.549381 2.506165 35 V 1.661133 2.852426 36 V 1.760587 2.729705 37 V 1.760587 2.729705 38 V 2.005008 2.906535 39 V 2.086632 2.772278 40 V 2.180888 3.441705 41 V 2.180889 3.441704 42 V 2.270509 3.109300 43 V 2.270510 3.109300 44 V 2.294722 3.615905 45 V 2.443155 3.302304 46 V 2.443156 3.302304 47 V 2.448213 3.174884 48 V 2.691386 3.490311 49 V 2.691386 3.490312 50 V 2.723938 3.721554 51 V 2.906883 3.974679 52 V 2.906884 3.974680 53 V 3.039724 4.388253 54 V 3.163855 5.635107 55 V 3.218330 4.591576 56 V 3.218330 4.591575 57 V 3.401674 5.214150 58 V 3.401677 5.214150 59 V 3.637402 7.739128 60 V 4.113722 9.216669 Total kinetic energy from orbitals= 8.236709742139D+01 Exact polarizability: 24.111 0.000 24.112 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 ******************************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: bh3nh3 optimisation 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 H 1 S Val( 1S) 1.05824 0.04379 2 H 1 S Ryd( 2S) 0.00014 0.80221 3 H 1 px Ryd( 2p) 0.00029 2.90324 4 H 1 py Ryd( 2p) 0.00001 2.33147 5 H 1 pz Ryd( 2p) 0.00008 2.33626 6 H 2 S Val( 1S) 1.05824 0.04379 7 H 2 S Ryd( 2S) 0.00014 0.80220 8 H 2 px Ryd( 2p) 0.00008 2.47441 9 H 2 py Ryd( 2p) 0.00022 2.76030 10 H 2 pz Ryd( 2p) 0.00008 2.33626 11 H 3 S Val( 1S) 1.05824 0.04379 12 H 3 S Ryd( 2S) 0.00014 0.80220 13 H 3 px Ryd( 2p) 0.00008 2.47441 14 H 3 py Ryd( 2p) 0.00022 2.76030 15 H 3 pz Ryd( 2p) 0.00008 2.33626 16 H 4 S Val( 1S) 0.56146 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55191 18 H 4 px Ryd( 2p) 0.00056 2.91514 19 H 4 py Ryd( 2p) 0.00022 2.29817 20 H 4 pz Ryd( 2p) 0.00031 2.37492 21 H 5 S Val( 1S) 0.56146 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55191 23 H 5 px Ryd( 2p) 0.00031 2.45241 24 H 5 py Ryd( 2p) 0.00048 2.76090 25 H 5 pz Ryd( 2p) 0.00031 2.37492 26 H 6 S Val( 1S) 0.56146 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55191 28 H 6 px Ryd( 2p) 0.00031 2.45241 29 H 6 py Ryd( 2p) 0.00048 2.76090 30 H 6 pz Ryd( 2p) 0.00031 2.37492 31 B 7 S Cor( 1S) 1.99948 -6.58904 32 B 7 S Val( 2S) 0.85085 0.04277 33 B 7 S Ryd( 3S) 0.00019 0.80449 34 B 7 S Ryd( 4S) 0.00001 3.57384 35 B 7 px Val( 2p) 0.95394 0.11534 36 B 7 px Ryd( 3p) 0.00098 0.44958 37 B 7 py Val( 2p) 0.95394 0.11534 38 B 7 py Ryd( 3p) 0.00098 0.44958 39 B 7 pz Val( 2p) 0.40575 0.09586 40 B 7 pz Ryd( 3p) 0.00134 0.48333 41 B 7 dxy Ryd( 3d) 0.00093 1.98361 42 B 7 dxz Ryd( 3d) 0.00008 1.70387 43 B 7 dyz Ryd( 3d) 0.00008 1.70387 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98361 45 B 7 dz2 Ryd( 3d) 0.00143 1.93879 46 N 8 S Cor( 1S) 1.99973 -14.26080 47 N 8 S Val( 2S) 1.43812 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39024 49 N 8 S Ryd( 4S) 0.00000 3.83706 50 N 8 px Val( 2p) 1.44436 -0.28004 51 N 8 px Ryd( 3p) 0.00046 0.76242 52 N 8 py Val( 2p) 1.44436 -0.28004 53 N 8 py Ryd( 3p) 0.00046 0.76242 54 N 8 pz Val( 2p) 1.62714 -0.30131 55 N 8 pz Ryd( 3p) 0.00337 0.79969 56 N 8 dxy Ryd( 3d) 0.00029 2.38808 57 N 8 dxz Ryd( 3d) 0.00111 2.16213 58 N 8 dyz Ryd( 3d) 0.00111 2.16213 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38808 60 N 8 dz2 Ryd( 3d) 0.00004 2.30166 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05876 0.00000 1.05824 0.00052 1.05876 H 2 -0.05876 0.00000 1.05824 0.00052 1.05876 H 3 -0.05876 0.00000 1.05824 0.00052 1.05876 H 4 0.43635 0.00000 0.56146 0.00219 0.56365 H 5 0.43635 0.00000 0.56146 0.00219 0.56365 H 6 0.43635 0.00000 0.56146 0.00219 0.56365 B 7 -0.17089 1.99948 3.16447 0.00694 5.17089 N 8 -0.96189 1.99973 5.95399 0.00817 7.96189 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95488 0.04512 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95567 ( 99.683% of 14) ================== ============================ Total Lewis 17.95488 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03590 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04512 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 7 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0162 0.0000 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.8161 -0.0070 0.0000 0.0000 -0.2262 -0.0155 0.0000 -0.0040 0.0000 0.0253 -0.0157 2. (1.99084) BD ( 1) H 2 - B 7 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0081 -0.0140 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0061 -0.2262 -0.0155 -0.0219 0.0020 -0.0034 -0.0127 -0.0157 3. (1.99084) BD ( 1) H 3 - B 7 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0081 0.0140 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0061 -0.2262 -0.0155 0.0219 0.0020 0.0034 -0.0127 -0.0157 4. (1.99646) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0312 0.0000 0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8160 0.0146 0.0000 0.0000 -0.3435 -0.0046 0.0000 0.0198 0.0000 -0.0114 0.0021 5. (1.99646) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 0.0270 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4080 0.0073 -0.7067 -0.0126 0.3435 0.0046 -0.0098 0.0099 -0.0172 -0.0057 -0.0021 6. (1.99646) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 -0.0270 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4080 0.0073 0.7067 0.0126 0.3435 0.0046 0.0098 0.0099 0.0172 -0.0057 -0.0021 7. (1.99378) BD ( 1) B 7 - N 8 ( 18.13%) 0.4258* B 7 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9173 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.87%) 0.9048* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0343 0.0000 0.1378 11. (0.00001) RY*( 2) H 1 s( 0.14%)p99.99( 99.86%) 12. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.41( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0171 0.0297 0.1378 15. (0.00001) RY*( 2) H 2 s( 0.04%)p99.99( 99.96%) 16. (0.00001) RY*( 3) H 2 s( 0.11%)p99.99( 99.89%) 17. (0.00001) RY*( 4) H 2 s( 1.91%)p51.41( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0171 -0.0297 0.1378 19. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 20. (0.00001) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.41( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0417 0.0000 0.2943 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 -0.1386 0.0000 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0209 0.0361 0.2943 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 0.0693 -0.1200 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0209 -0.0361 0.2943 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 0.0693 0.1200 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.2443 0.0000 -0.1271 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.1271 0.0000 0.2443 0.0000 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.86%)p50.39( 93.53%)d 2.48( 4.61%) 0.0000 0.0147 -0.0584 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 37. (0.00002) RY*( 4) B 7 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.12( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 44. (0.00047) RY*( 1) N 8 s( 60.01%)p 0.63( 37.65%)d 0.04( 2.35%) 0.0000 -0.0191 0.7737 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6126 0.0000 0.0000 0.0000 0.0000 -0.1532 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 0.0000 -0.2208 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.2208 0.0000 0.9734 0.0000 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.84%)p 0.31( 0.57%)d53.06( 97.59%) 54. (0.00207) BD*( 1) H 1 - B 7 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0162 0.0000 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.8161 0.0070 0.0000 0.0000 0.2262 0.0155 0.0000 0.0040 0.0000 -0.0253 0.0157 55. (0.00207) BD*( 1) H 2 - B 7 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0081 0.0140 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0061 0.2262 0.0155 0.0219 -0.0020 0.0034 0.0127 0.0157 56. (0.00207) BD*( 1) H 3 - B 7 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0081 -0.0140 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0061 0.2262 0.0155 -0.0219 -0.0020 -0.0034 0.0127 0.0157 57. (0.00815) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0312 0.0000 0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8160 0.0146 0.0000 0.0000 -0.3435 -0.0046 0.0000 0.0198 0.0000 -0.0114 0.0021 58. (0.00815) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 0.0270 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4080 0.0073 -0.7067 -0.0126 0.3435 0.0046 -0.0098 0.0099 -0.0172 -0.0057 -0.0021 59. (0.00815) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 -0.0270 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4080 0.0073 0.7067 0.0126 0.3435 0.0046 0.0098 0.0099 0.0172 -0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.87%) 0.9048* B 7 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9173 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.13%) -0.4258* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 75.4 180.0 -- -- -- 106.6 0.0 2.0 2. BD ( 1) H 2 - B 7 75.4 300.0 -- -- -- 106.6 120.0 2.0 3. BD ( 1) H 3 - B 7 75.4 60.0 -- -- -- 106.6 240.0 2.0 4. BD ( 1) H 4 - N 8 111.0 0.0 -- -- -- 67.3 180.0 1.7 5. BD ( 1) H 5 - N 8 111.0 120.0 -- -- -- 67.3 300.0 1.7 6. BD ( 1) H 6 - N 8 111.0 240.0 -- -- -- 67.3 60.0 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) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 34. RY*( 1) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.48 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.48 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.48 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.01 6.86 0.074 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.105 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.52 14.53 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99084 -0.33970 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99084 -0.33970 58(v),60(g) 3. BD ( 1) H 3 - B 7 1.99084 -0.33970 59(v),60(g) 4. BD ( 1) H 4 - N 8 1.99646 -0.67493 60(g),34(v) 5. BD ( 1) H 5 - N 8 1.99646 -0.67493 60(g) 6. BD ( 1) H 6 - N 8 1.99646 -0.67493 60(g) 7. BD ( 1) B 7 - N 8 1.99378 -0.59841 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58910 60(g) 9. CR ( 1) N 8 1.99973 -14.26068 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83220 11. RY*( 2) H 1 0.00001 2.90560 12. RY*( 3) H 1 0.00001 2.33147 13. RY*( 4) H 1 0.00001 2.30171 14. RY*( 1) H 2 0.00014 0.83220 15. RY*( 2) H 2 0.00001 2.47484 16. RY*( 3) H 2 0.00001 2.76223 17. RY*( 4) H 2 0.00001 2.30171 18. RY*( 1) H 3 0.00014 0.83220 19. RY*( 2) H 3 0.00001 2.47484 20. RY*( 3) H 3 0.00001 2.76223 21. RY*( 4) H 3 0.00001 2.30171 22. RY*( 1) H 4 0.00119 0.72010 23. RY*( 2) H 4 0.00022 2.29817 24. RY*( 3) H 4 0.00021 2.15108 25. RY*( 4) H 4 0.00001 2.96065 26. RY*( 1) H 5 0.00119 0.72010 27. RY*( 2) H 5 0.00022 2.29817 28. RY*( 3) H 5 0.00021 2.15108 29. RY*( 4) H 5 0.00001 2.96065 30. RY*( 1) H 6 0.00119 0.72010 31. RY*( 2) H 6 0.00022 2.29817 32. RY*( 3) H 6 0.00021 2.15108 33. RY*( 4) H 6 0.00001 2.96065 34. RY*( 1) B 7 0.00100 0.54889 35. RY*( 2) B 7 0.00100 0.54889 36. RY*( 3) B 7 0.00067 0.60717 37. RY*( 4) B 7 0.00002 0.82438 38. RY*( 5) B 7 0.00000 3.51475 39. RY*( 6) B 7 0.00000 1.95118 40. RY*( 7) B 7 0.00000 1.63811 41. RY*( 8) B 7 0.00000 1.63077 42. RY*( 9) B 7 0.00000 1.94384 43. RY*( 10) B 7 0.00000 1.83583 44. RY*( 1) N 8 0.00047 1.25830 45. RY*( 2) N 8 0.00032 2.28871 46. RY*( 3) N 8 0.00032 2.28870 47. RY*( 4) N 8 0.00003 0.95386 48. RY*( 5) N 8 0.00000 3.82360 49. RY*( 6) N 8 0.00000 2.25349 50. RY*( 7) N 8 0.00000 0.76427 51. RY*( 8) N 8 0.00000 0.76428 52. RY*( 9) N 8 0.00000 2.25349 53. RY*( 10) N 8 0.00000 2.29989 54. BD*( 1) H 1 - B 7 0.00207 0.48655 55. BD*( 1) H 2 - B 7 0.00207 0.48655 56. BD*( 1) H 3 - B 7 0.00207 0.48655 57. BD*( 1) H 4 - N 8 0.00815 0.41823 58. BD*( 1) H 5 - N 8 0.00815 0.41823 59. BD*( 1) H 6 - N 8 0.00815 0.41823 60. BD*( 1) B 7 - N 8 0.00526 0.26809 ------------------------------- Total Lewis 17.95488 ( 99.7493%) Valence non-Lewis 0.03590 ( 0.1995%) Rydberg non-Lewis 0.00922 ( 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 --- -0.0638 -0.0628 -0.0073 16.7457 16.7567 41.6604 Low frequencies --- 265.4977 634.5780 640.0010 Diagonal vibrational polarizability: 2.5472873 2.5472982 5.0057398 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A E Frequencies -- 265.4864 634.5780 640.0008 Red. masses -- 1.0078 4.9883 1.0452 Frc consts -- 0.0419 1.1835 0.2522 IR Inten -- 0.0000 13.8390 3.5303 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.36 0.00 -0.03 0.00 0.29 0.00 0.15 0.00 2 1 -0.32 -0.18 0.00 0.02 -0.03 0.29 0.02 0.12 0.40 3 1 0.32 -0.18 0.00 0.02 0.03 0.29 -0.02 0.12 -0.40 4 1 0.00 0.45 0.00 0.00 0.00 -0.36 0.00 0.21 0.00 5 1 -0.39 -0.22 0.00 0.00 0.00 -0.36 0.02 0.18 0.51 6 1 0.39 -0.22 0.00 0.00 0.00 -0.36 -0.02 0.18 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 -0.05 0.00 4 5 6 E E E Frequencies -- 640.0024 1069.9950 1069.9953 Red. masses -- 1.0452 1.3350 1.3350 Frc consts -- 0.2522 0.9005 0.9005 IR Inten -- 3.5328 40.5345 40.5319 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.00 0.46 0.00 -0.17 0.00 0.04 0.00 0.63 2 1 0.14 0.02 -0.23 -0.06 -0.07 -0.54 0.14 0.06 -0.32 3 1 0.14 -0.02 -0.23 0.06 -0.07 0.55 0.14 -0.06 -0.31 4 1 0.17 0.00 0.59 0.00 0.13 0.00 -0.07 0.00 -0.45 5 1 0.20 0.02 -0.29 0.03 0.08 0.39 -0.11 -0.03 0.22 6 1 0.20 -0.02 -0.29 -0.03 0.08 -0.39 -0.11 0.03 0.22 7 5 -0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 8 7 -0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 7 8 9 A E E Frequencies -- 1197.3499 1203.8935 1203.8939 Red. masses -- 1.1456 1.0608 1.0608 Frc consts -- 0.9677 0.9059 0.9059 IR Inten -- 108.7615 3.4866 3.4875 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 -0.28 2 1 -0.09 0.15 0.55 0.38 0.09 -0.24 0.53 0.38 0.14 3 1 -0.09 -0.15 0.55 -0.38 0.09 0.24 0.53 -0.38 0.14 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 5 1 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 7 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A E E Frequencies -- 1329.1147 1676.2767 1676.2769 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2274 1.7474 1.7474 IR Inten -- 113.9546 27.5732 27.5732 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 4 1 0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 -0.29 5 1 -0.11 0.18 0.53 0.39 0.08 -0.25 0.52 0.39 0.14 6 1 -0.11 -0.18 0.53 -0.39 0.08 0.25 0.52 -0.39 0.14 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A E E Frequencies -- 2468.6889 2528.3618 2528.3623 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6693 4.2092 4.2092 IR Inten -- 67.4193 231.5720 231.5428 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 -0.15 0.00 -0.01 0.00 0.78 0.00 -0.22 2 1 -0.28 0.48 -0.15 -0.35 0.58 -0.19 0.18 -0.35 0.11 3 1 -0.28 -0.48 -0.15 0.35 0.58 0.19 0.18 0.35 0.11 4 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3464.3954 3581.5487 3581.5491 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2621 8.2539 8.2539 IR Inten -- 2.5211 28.0743 28.0744 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.55 0.00 -0.18 0.76 0.00 -0.28 0.00 -0.02 0.00 5 1 -0.27 0.47 -0.18 0.18 -0.34 0.14 -0.34 0.57 -0.25 6 1 -0.27 -0.47 -0.18 0.18 0.34 0.14 0.34 0.57 0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56869 103.03608 103.03608 X 0.00000 0.91189 -0.41044 Y 0.00000 0.41044 0.91189 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52537 0.84062 0.84062 Rotational constants (GHZ): 73.45695 17.51562 17.51562 Zero-point vibrational energy 183984.3 (Joules/Mol) 43.97330 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.98 913.02 920.82 920.82 1539.48 (Kelvin) 1539.48 1722.72 1732.13 1732.13 1912.30 2411.79 2411.79 3551.89 3637.74 3637.74 4984.49 5153.04 5153.04 Zero-point correction= 0.070076 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.047617 Sum of electronic and zero-point Energies= -83.154614 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.177073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 11.998 57.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.605 6.036 3.091 Vibration 1 0.671 1.736 1.625 Q Log10(Q) Ln(Q) Total Bot 0.125192D-21 -21.902424 -50.432196 Total V=0 0.213889D+11 10.330189 23.786139 Vib (Bot) 0.954832D-32 -32.020073 -73.728943 Vib (Bot) 1 0.729616D+00 -0.136906 -0.315237 Vib (V=0) 0.163132D+01 0.212540 0.489391 Vib (V=0) 1 0.138450D+01 0.141293 0.325339 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192711D+04 3.284906 7.563775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001414 0.000218097 0.000087559 2 1 -0.000187819 -0.000110254 0.000087509 3 1 0.000189233 -0.000107805 0.000087509 4 1 -0.000000335 0.000009795 0.000045477 5 1 -0.000008522 -0.000005245 0.000045673 6 1 0.000008856 -0.000004665 0.000045673 7 5 0.000000000 0.000000051 -0.000372187 8 7 0.000000000 0.000000027 -0.000027214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372187 RMS 0.000113874 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 --- 0.00269 0.01764 0.01764 0.04258 0.05837 Eigenvalues --- 0.05837 0.08915 0.08915 0.12373 0.14025 Eigenvalues --- 0.14025 0.19841 0.30473 0.50739 0.50739 Eigenvalues --- 0.61235 0.94819 0.94819 Angle between quadratic step and forces= 34.58 degrees. ClnCor: largest displacement from symmetrization is 4.57D-06 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 7. TrRot= 0.000000 0.000000 -0.000168 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 -0.00027 -0.00027 -0.00027 Y1 -2.21312 0.00022 0.00000 0.00074 0.00074 -2.21237 Z1 -2.34626 0.00009 0.00000 0.00010 -0.00006 -2.34632 X2 1.91662 -0.00019 0.00000 -0.00051 -0.00051 1.91610 Y2 1.10656 -0.00011 0.00000 -0.00060 -0.00060 1.10595 Z2 -2.34626 0.00009 0.00000 0.00010 -0.00006 -2.34632 X3 -1.91662 0.00019 0.00000 0.00078 0.00078 -1.91584 Y3 1.10656 -0.00011 0.00000 -0.00014 -0.00014 1.10642 Z3 -2.34626 0.00009 0.00000 0.00010 -0.00006 -2.34632 X4 0.00000 0.00000 0.00000 -0.00033 -0.00033 -0.00033 Y4 1.79669 0.00001 0.00000 -0.00015 -0.00015 1.79654 Z4 2.07113 0.00005 0.00000 0.00072 0.00055 2.07169 X5 -1.55598 -0.00001 0.00000 0.00030 0.00030 -1.55568 Y5 -0.89834 -0.00001 0.00000 -0.00021 -0.00021 -0.89855 Z5 2.07113 0.00005 0.00000 0.00072 0.00055 2.07169 X6 1.55598 0.00001 0.00000 0.00003 0.00003 1.55601 Y6 -0.89834 0.00000 0.00000 0.00036 0.00036 -0.89798 Z6 2.07113 0.00005 0.00000 0.00072 0.00055 2.07169 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.76887 -0.00037 0.00000 -0.00126 -0.00143 -1.77030 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38139 -0.00003 0.00000 0.00013 -0.00004 1.38135 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-5.379785D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-009|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HW47 17|20-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||bh3nh3 optimisation freq||0,1|H,0.,-1.171131,-1.241587|H,1.01422 91972,0.5855655,-1.241587|H,-1.0142291972,0.5855655,-1.241587|H,0.,0.9 50767,1.095997|H,-0.8233883751,-0.4753835,1.095997|H,0.8233883751,-0.4 753835,1.095997|B,0.,0.,-0.936044|N,0.,0.,0.730999||Version=EM64W-G09R evD.01|State=1-A|HF=-83.22469|RMSD=5.582e-009|RMSF=1.139e-004|ZeroPoin t=0.0700759|Thermal=0.0739148|Dipole=0.,0.,2.1901063|DipoleDeriv=-0.10 46333,0.000002,0.0000055,-0.0000048,-0.4053862,-0.0881811,0.0000059,0. 0137826,-0.1963824,-0.3302189,-0.1302173,0.0763417,-0.130236,-0.179821 2,0.0440828,-0.0119518,-0.0068934,-0.1963674,-0.3302165,0.1302255,-0.0 763472,0.1302307,-0.1798236,0.0440733,0.0119459,-0.0069036,-0.1963674, 0.2038621,-0.0000032,0.0000004,0.0000012,0.172178,-0.0372037,-0.000005 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23,0.00010781,-0.00008751,0.00000033,-0.00000980,-0.00004548,0.0000085 2,0.00000524,-0.00004567,-0.00000886,0.00000467,-0.00004567,0.,-0.0000 0005,0.00037219,0.,-0.00000003,0.00002721|||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 17:42:14 2019.