Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8316. 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 21-May-2019 ****************************************** %chk=H:\Year2 computing\Inorganic\jc6116_NH3BH3_2_FRE.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95076 1.0968 H -0.82338 -0.47538 1.0968 H 0.82338 -0.47538 1.0968 H 0. -1.17098 -1.24175 H -1.0141 0.58549 -1.24175 H 1.0141 0.58549 -1.24175 N 0. 0. 0.73127 B 0. 0. -0.9368 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 0.950757 1.096796 2 1 0 -0.823380 -0.475379 1.096796 3 1 0 0.823380 -0.475379 1.096796 4 1 0 0.000000 -1.170983 -1.241749 5 1 0 -1.014101 0.585492 -1.241749 6 1 0 1.014101 0.585492 -1.241749 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646760 0.000000 3 H 1.646760 1.646760 0.000000 4 H 3.157621 2.574998 2.574998 0.000000 5 H 2.574997 2.574998 3.157622 2.028202 0.000000 6 H 2.574997 3.157622 2.574998 2.028202 2.028202 7 N 1.018603 1.018603 1.018603 2.294338 2.294338 8 B 2.244871 2.244872 2.244872 1.210040 1.210040 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210040 1.668064 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 0.950757 0.000000 1.096796 2 1 0 -0.475379 0.823380 1.096796 3 1 0 -0.475379 -0.823380 1.096796 4 1 0 -1.170983 0.000000 -1.241749 5 1 0 0.585492 1.014101 -1.241749 6 1 0 0.585491 -1.014101 -1.241749 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936799 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4687517 17.4993161 17.4993161 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 40.4350239505 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= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2589679. 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) = -83.2246889353 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=2559269. 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 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 2 2S -0.00040 0.00134 0.01201 0.00000 0.15459 3 3PX 0.00008 -0.00013 -0.01846 0.00000 -0.00935 4 3PY 0.00000 0.00000 0.00000 0.01217 0.00000 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 7 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 8 3PX -0.00004 0.00007 0.00923 0.00932 0.00679 9 3PY 0.00007 -0.00011 -0.01599 -0.00397 0.00932 10 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 12 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 13 3PX -0.00004 0.00007 0.00923 -0.00932 0.00679 14 3PY -0.00007 0.00011 0.01599 -0.00397 -0.00932 15 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 17 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 18 3PX 0.00001 0.00030 0.00134 0.00000 -0.00045 19 3PY 0.00000 0.00000 0.00000 0.00091 0.00000 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 22 2S 0.00008 0.00507 0.00792 0.01675 0.00967 23 3PX -0.00001 -0.00015 -0.00067 -0.00059 0.00057 24 3PY -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 25 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 27 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 28 3PX -0.00001 -0.00015 -0.00067 0.00059 0.00057 29 3PY 0.00001 0.00026 0.00116 -0.00011 0.00059 30 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.49483 34 2PY 0.00000 0.00000 0.00000 0.49483 0.00000 35 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.25310 38 3PY 0.00000 0.00000 0.00000 0.25310 0.00000 39 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 0.01243 41 4YY -0.00828 -0.00020 -0.00880 0.00000 -0.01243 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01945 45 4YZ 0.00000 0.00000 0.00000 0.01945 0.00000 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.04741 49 2PY 0.00000 0.00000 0.00000 0.04741 0.00000 50 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00181 53 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 0.00000 -0.00079 56 4YY 0.00000 -0.00921 -0.00343 0.00000 0.00079 57 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00730 60 4YZ 0.00000 0.00000 0.00000 0.00730 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06482 2 2S 0.03295 0.06123 0.00000 -0.06972 -0.84306 3 3PX -0.00612 -0.00294 0.00000 0.00110 -0.01190 4 3PY 0.00000 0.00000 -0.00172 0.00000 0.00000 5 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 6 2 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06482 7 2S 0.03295 0.06123 -0.06038 0.03486 -0.84306 8 3PX 0.00306 0.00147 -0.00122 -0.00102 0.00595 9 3PY -0.00530 -0.00254 0.00039 -0.00122 -0.01031 10 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 11 3 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06482 12 2S 0.03295 0.06123 0.06038 0.03486 -0.84306 13 3PX 0.00306 0.00147 0.00122 -0.00102 0.00595 14 3PY 0.00530 0.00254 0.00039 0.00122 0.01031 15 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 16 4 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 17 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 18 3PX -0.00732 0.00599 0.00000 -0.00558 0.00167 19 3PY 0.00000 0.00000 0.00542 0.00000 0.00000 20 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 21 5 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 22 2S -0.07595 0.14668 0.27549 0.15905 -0.10497 23 3PX 0.00366 -0.00299 -0.00477 0.00267 -0.00083 24 3PY 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 25 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 26 6 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 27 2S -0.07595 0.14668 -0.27549 0.15905 -0.10497 28 3PX 0.00366 -0.00299 0.00477 0.00267 -0.00083 29 3PY -0.00634 0.00519 -0.00283 0.00477 0.00144 30 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 31 7 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 32 2S -0.02581 -0.12067 0.00000 0.00000 0.19937 33 2PX 0.00000 0.00000 0.00000 -0.07188 0.00000 34 2PY 0.00000 0.00000 -0.07188 0.00000 0.00000 35 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 36 3S -0.05278 -0.22895 0.00000 0.00000 1.77329 37 3PX 0.00000 0.00000 0.00000 -0.02332 0.00000 38 3PY 0.00000 0.00000 -0.02332 0.00000 0.00000 39 3PZ 0.24651 0.25603 0.00000 0.00000 0.30133 40 4XX 0.00144 -0.00034 0.00000 -0.00554 -0.04114 41 4YY 0.00144 -0.00034 0.00000 0.00554 -0.04114 42 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 45 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 46 8 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 47 2S -0.24181 0.16417 0.00000 0.00000 0.01916 48 2PX 0.00000 0.00000 0.00000 0.37435 0.00000 49 2PY 0.00000 0.00000 0.37435 0.00000 0.00000 50 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15365 0.13997 0.00000 0.00000 0.21156 52 3PX 0.00000 0.00000 0.00000 0.15728 0.00000 53 3PY 0.00000 0.00000 0.15728 0.00000 0.00000 54 3PZ -0.01272 -0.04996 0.00000 0.00000 -0.22368 55 4XX 0.00312 0.01772 0.00000 -0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 0.02099 -0.00123 57 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00596 0.00000 60 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S 0.00000 0.13876 -0.04232 0.00000 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0.00033 0.00098 0.00008 48 2PX 0.01952 0.02099 0.00007 0.00066 0.00010 49 2PY 0.05855 0.06298 0.00066 0.00037 0.00031 50 2PZ 0.00485 0.00519 0.00004 0.00013 0.00009 51 3S 0.02295 0.04356 0.00012 0.00036 0.00002 52 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 53 3PY 0.02848 0.04516 0.00012 -0.00002 0.00005 54 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 55 4XX -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 56 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 57 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 58 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 59 4XZ 0.00012 0.00005 0.00000 0.00001 0.00000 60 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 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 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 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 -0.00094 0.01636 0.00000 0.00000 0.04451 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00207 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48855 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25351 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01608 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04502 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00979 0.00000 0.00000 0.00779 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 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 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 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 0.08854 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 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 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.01324 4 3PY 0.00416 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.00643 9 3PY 0.01097 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.00643 14 3PY 0.01097 15 3PZ 0.00657 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00363 19 3PY 0.00107 20 3PZ 0.00090 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00171 24 3PY 0.00299 25 3PZ 0.00090 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00171 29 3PY 0.00299 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84749 37 3PX 0.43256 38 3PY 0.43256 39 3PZ 0.57287 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60232 50 2PZ 0.31530 51 3S 0.33514 52 3PX 0.25533 53 3PY 0.25533 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00903 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418971 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766714 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766714 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766714 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417343 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417343 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475918 0.182849 8 B 0.182849 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116958 6 H -0.116958 7 N -0.591583 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 APT charges: 1 1 H 0.180591 2 H 0.180591 3 H 0.180591 4 H -0.235383 5 H -0.235385 6 H -0.235385 7 N -0.363330 8 B 0.527713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178444 8 B -0.178440 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5918 YYY= 0.0000 ZZZ= 18.3936 XYY= -1.5918 XXY= 0.0000 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7225 XXXY= 0.0000 XXXZ= 0.7843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= 0.0000 YYXZ= -0.7843 ZZXY= 0.0000 N-N= 4.043502395048D+01 E-N=-2.729566255779D+02 KE= 8.236639959046D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674653 10.799453 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547840 1.347939 6 O -0.503767 1.216543 7 O -0.346818 1.213970 8 O -0.266990 0.723205 9 O -0.266990 0.723205 10 V 0.028116 1.063500 11 V 0.105803 1.056158 12 V 0.105803 1.056158 13 V 0.185677 1.078832 14 V 0.220633 0.666549 15 V 0.220634 0.666549 16 V 0.249557 1.207399 17 V 0.455002 1.389708 18 V 0.455002 1.389707 19 V 0.478554 1.641501 20 V 0.652939 1.724200 21 V 0.652939 1.724200 22 V 0.668620 2.060970 23 V 0.788716 2.228186 24 V 0.801333 2.818012 25 V 0.801333 2.818012 26 V 0.887372 2.302805 27 V 0.956546 2.076314 28 V 0.956546 2.076314 29 V 0.999419 2.325147 30 V 1.184979 2.115828 31 V 1.184979 2.115828 32 V 1.441476 2.589151 33 V 1.549009 2.505686 34 V 1.549009 2.505686 35 V 1.660684 2.851520 36 V 1.760703 2.729965 37 V 1.760703 2.729965 38 V 2.005153 2.906546 39 V 2.086577 2.772312 40 V 2.180922 3.442024 41 V 2.180922 3.442024 42 V 2.270286 3.109384 43 V 2.270286 3.109384 44 V 2.294350 3.614711 45 V 2.443096 3.301696 46 V 2.443096 3.301696 47 V 2.447988 3.174358 48 V 2.691520 3.490052 49 V 2.691520 3.490052 50 V 2.724472 3.721900 51 V 2.906420 3.974059 52 V 2.906420 3.974059 53 V 3.040193 4.391612 54 V 3.163387 5.630191 55 V 3.218768 4.592798 56 V 3.218768 4.592798 57 V 3.401673 5.212730 58 V 3.401673 5.212730 59 V 3.637070 7.738858 60 V 4.113347 9.217328 Total kinetic energy from orbitals= 8.236639959045D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00056 2.91464 4 H 1 py Ryd( 2p) 0.00022 2.29792 5 H 1 pz Ryd( 2p) 0.00031 2.37499 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00031 2.45210 9 H 2 py Ryd( 2p) 0.00048 2.76046 10 H 2 pz Ryd( 2p) 0.00031 2.37499 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00031 2.45210 14 H 3 py Ryd( 2p) 0.00048 2.76046 15 H 3 pz Ryd( 2p) 0.00031 2.37499 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00029 2.90375 19 H 4 py Ryd( 2p) 0.00001 2.33161 20 H 4 pz Ryd( 2p) 0.00008 2.33620 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.47464 24 H 5 py Ryd( 2p) 0.00022 2.76071 25 H 5 pz Ryd( 2p) 0.00008 2.33620 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.47464 29 H 6 py Ryd( 2p) 0.00022 2.76071 30 H 6 pz Ryd( 2p) 0.00008 2.33620 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76248 39 N 7 pz Val( 2p) 1.62710 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79996 41 N 7 dxy Ryd( 3d) 0.00029 2.38733 42 N 7 dxz Ryd( 3d) 0.00111 2.16250 43 N 7 dyz Ryd( 3d) 0.00111 2.16250 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38733 45 N 7 dz2 Ryd( 3d) 0.00004 2.30072 46 B 8 S Cor( 1S) 1.99948 -6.58902 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44952 54 B 8 pz Val( 2p) 0.40526 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98433 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00008 1.70339 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98433 60 B 8 dz2 Ryd( 3d) 0.00143 1.93878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96208 1.99973 5.95417 0.00819 7.96208 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 72.14%) 0.8494* N 7 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 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 72.14%) 0.8494* N 7 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 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 72.14%) 0.8494* N 7 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 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.8161 0.0070 0.0000 0.0000 -0.2260 -0.0155 0.0000 0.0040 0.0000 0.0253 -0.0157 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2260 -0.0155 0.0219 -0.0020 -0.0035 -0.0127 -0.0157 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2260 -0.0155 -0.0219 -0.0020 0.0035 -0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0415 0.0000 0.2941 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1385 0.0000 -0.9448 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0207 -0.0359 0.2941 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0692 0.1199 -0.9448 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0207 0.0359 0.2941 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0692 -0.1199 -0.9448 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0343 0.0000 0.1384 23. (0.00001) RY*( 2) H 4 s( 0.14%)p99.99( 99.86%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p50.95( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0172 0.0297 0.1384 27. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p50.95( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0172 -0.0297 0.1384 31. (0.00001) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p50.95( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 0.0000 0.2205 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0561 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.75( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.2436 0.0000 0.1269 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 -0.1269 0.0000 0.2436 0.0000 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 27.86%) -0.5278* N 7 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 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 27.86%) -0.5278* N 7 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 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 27.86%) -0.5278* N 7 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 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.8161 -0.0070 0.0000 0.0000 0.2260 0.0155 0.0000 -0.0040 0.0000 -0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0060 0.2260 0.0155 -0.0219 0.0020 0.0035 0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0060 0.2260 0.0155 0.0219 0.0020 -0.0035 0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 111.0 180.0 -- -- -- 67.3 0.0 1.7 2. BD ( 1) H 2 - N 7 111.0 300.0 -- -- -- 67.3 120.0 1.7 3. BD ( 1) H 3 - N 7 111.0 60.0 -- -- -- 67.3 240.0 1.7 4. BD ( 1) H 4 - B 8 75.4 0.0 -- -- -- 106.6 180.0 2.0 5. BD ( 1) H 5 - B 8 75.4 240.0 -- -- -- 106.6 60.0 2.0 6. BD ( 1) H 6 - B 8 75.4 120.0 -- -- -- 106.6 300.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.72000 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96012 14. RY*( 1) H 2 0.00119 0.72000 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15137 17. RY*( 4) H 2 0.00001 2.96012 18. RY*( 1) H 3 0.00119 0.72000 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15137 21. RY*( 4) H 3 0.00001 2.96012 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.90612 24. RY*( 3) H 4 0.00001 2.33161 25. RY*( 4) H 4 0.00001 2.30137 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.47508 28. RY*( 3) H 5 0.00001 2.76265 29. RY*( 4) H 5 0.00001 2.30137 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.47508 32. RY*( 3) H 6 0.00001 2.76265 33. RY*( 4) H 6 0.00001 2.30137 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82323 39. RY*( 6) N 7 0.00000 2.25286 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76438 42. RY*( 9) N 7 0.00000 2.25286 43. RY*( 10) N 7 0.00000 2.29890 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.95200 50. RY*( 7) B 8 0.00000 1.63811 51. RY*( 8) B 8 0.00000 1.63079 52. RY*( 9) B 8 0.00000 1.94468 53. RY*( 10) B 8 0.00000 1.83580 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0252 -0.0032 0.0005 17.0357 17.0380 36.8914 Low frequencies --- 265.7448 632.2122 639.3345 Diagonal vibrational polarizability: 2.5468308 2.5468276 5.0258776 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 -- 265.7448 632.2122 639.3345 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0419 1.1778 0.2517 IR Inten -- 0.0000 14.0333 3.5501 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.45 0.00 0.00 0.00 0.36 0.00 0.21 0.00 2 1 -0.39 -0.22 0.00 0.00 0.00 0.36 0.02 0.18 -0.51 3 1 0.39 -0.22 0.00 0.00 0.00 0.36 -0.02 0.18 0.51 4 1 0.00 0.36 0.00 -0.03 0.00 -0.29 0.00 0.15 0.00 5 1 0.32 -0.18 0.00 0.02 0.03 -0.29 -0.02 0.12 0.40 6 1 -0.32 -0.18 0.00 0.02 -0.03 -0.29 0.02 0.12 -0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.03 0.00 4 5 6 E E E Frequencies -- 639.3348 1069.3451 1069.3452 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5508 40.5052 40.5045 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 2 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 3 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 4 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 5 1 -0.14 0.02 -0.23 0.06 -0.07 -0.55 -0.14 0.06 -0.31 6 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 7 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 7 8 9 A E E Frequencies -- 1196.4637 1203.7712 1203.7712 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0485 3.4981 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 4 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 5 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 6 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 10 11 12 A E E Frequencies -- 1329.3240 1676.2171 1676.2171 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5335 27.5514 27.5518 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.53 -0.15 0.00 0.29 0.00 0.75 0.00 2 1 0.11 -0.18 0.53 0.52 0.39 -0.14 0.39 0.08 0.25 3 1 0.11 0.18 0.53 0.52 -0.39 -0.14 -0.39 0.08 -0.25 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 5 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A E E Frequencies -- 2470.3474 2530.2935 2530.2939 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2159 4.2159 IR Inten -- 67.2101 231.3285 231.3226 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.56 0.00 0.15 0.00 0.02 0.00 0.78 0.00 0.21 5 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 0.18 0.35 -0.11 6 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 0.18 -0.35 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.10 0.00 -0.10 0.00 0.00 16 17 18 A E E Frequencies -- 3462.6775 3579.6218 3579.6218 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2552 8.2449 8.2449 IR Inten -- 2.5091 27.9220 27.9225 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 2 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 3 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56475 103.13210 103.13210 X 0.00000 -0.28735 0.95783 Y 0.00000 0.95783 0.28735 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52594 0.83983 0.83983 Rotational constants (GHZ): 73.46875 17.49932 17.49932 Zero-point vibrational energy 183949.4 (Joules/Mol) 43.96496 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.35 909.61 919.86 919.86 1538.55 (Kelvin) 1538.55 1721.44 1731.96 1731.96 1912.60 2411.70 2411.70 3554.27 3640.52 3640.52 4982.01 5150.27 5150.27 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.598 6.045 3.095 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.127131D-21 -21.895749 -50.416826 Total V=0 0.214166D+11 10.330751 23.787434 Vib (Bot) 0.968795D-32 -32.013768 -73.714425 Vib (Bot) 1 0.728812D+00 -0.137384 -0.316339 Vib (V=0) 0.163205D+01 0.212733 0.489835 Vib (V=0) 1 0.138384D+01 0.141085 0.324860 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285275 7.564626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000041 -0.000097252 -0.000051752 2 1 0.000084198 0.000048659 -0.000051747 3 1 -0.000084239 0.000048588 -0.000051747 4 1 0.000000148 0.000114502 0.000039891 5 1 0.000099085 -0.000057375 0.000039885 6 1 -0.000099233 -0.000057118 0.000039885 7 7 0.000000000 0.000000000 0.000056503 8 5 0.000000000 -0.000000004 -0.000020917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114502 RMS 0.000059210 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 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61174 0.94708 0.94708 Angle between quadratic step and forces= 45.59 degrees. ClnCor: largest displacement from symmetrization is 9.95D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 5. TrRot= 0.000000 0.000000 0.000007 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 0.00004 0.00004 0.00004 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00015 1.79652 Z1 2.07264 -0.00005 0.00000 -0.00058 -0.00057 2.07207 X2 -1.55596 0.00008 0.00000 0.00011 0.00011 -1.55585 Y2 -0.89834 0.00005 0.00000 0.00011 0.00011 -0.89823 Z2 2.07264 -0.00005 0.00000 -0.00058 -0.00057 2.07207 X3 1.55596 -0.00008 0.00000 -0.00015 -0.00015 1.55581 Y3 -0.89834 0.00005 0.00000 0.00004 0.00004 -0.89829 Z3 2.07264 -0.00005 0.00000 -0.00058 -0.00057 2.07207 X4 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 Y4 -2.21284 0.00011 0.00000 0.00050 0.00050 -2.21234 Z4 -2.34657 0.00004 0.00000 0.00051 0.00052 -2.34605 X5 -1.91637 0.00010 0.00000 0.00042 0.00042 -1.91596 Y5 1.10642 -0.00006 0.00000 -0.00027 -0.00027 1.10614 Z5 -2.34657 0.00004 0.00000 0.00051 0.00052 -2.34605 X6 1.91637 -0.00010 0.00000 -0.00045 -0.00045 1.91593 Y6 1.10642 -0.00006 0.00000 -0.00022 -0.00022 1.10620 Z6 -2.34657 0.00004 0.00000 0.00051 0.00052 -2.34605 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 1.38189 0.00006 0.00000 -0.00027 -0.00026 1.38163 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 -1.77029 -0.00002 0.00000 0.00041 0.00042 -1.76988 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.710997D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JC611 6|21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|H,0.,0.950757,1. 096796|H,-0.8233797148,-0.4753785,1.096796|H,0.8233797148,-0.4753785,1 .096796|H,0.,-1.170983,-1.241749|H,-1.0141010254,0.5854915,-1.241749|H ,1.0141010254,0.5854915,-1.241749|N,0.,0.,0.731265|B,0.,0.,-0.936799|| Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=4.107e-009|RMSF =5.921e-005|ZeroPoint=0.0700626|Thermal=0.0739032|Dipole=0.,0.,2.18949 22|DipoleDeriv=0.2038125,-0.0000002,-0.0000006,0.0000004,0.1719116,-0. 0372377,0.,-0.0605697,0.1660498,0.179887,-0.0138141,0.0322499,-0.01381 32,0.1958369,0.0186189,0.052452,0.0302849,0.1660499,0.1798869,0.013813 4,-0.0322493,0.0138137,0.195837,0.0186199,-0.052452,0.0302849,0.166049 9,-0.1045615,0.0000006,-0.0000009,0.0000004,-0.4051375,-0.0880192,-0.0 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72,-0.08611447,0.00000011,-0.00155952,-0.01414389,-0.00135057,0.000779 66,-0.01414380,0.00135046,0.00077985,-0.01414380,0.,-0.00000011,0.3572 6754,0.00072796,0.,-0.00000002,0.00165811,0.00053713,0.02014793,0.0016 5820,-0.00053698,-0.02014791,-0.03642325,0.00000112,-0.00000015,-0.154 73605,0.06830678,-0.02854038,-0.15473403,-0.06830804,0.02854053,-0.053 34580,0.,0.,0.39519437,-0.00000010,0.00196822,-0.02326478,0.00053704,0 .00103806,0.01163238,-0.00053709,0.00103798,0.01163242,0.00000122,-0.1 9417265,-0.03295563,0.06830693,-0.07585961,0.01647798,-0.06830801,-0.0 7586164,0.01647772,0.,-0.05334575,0.00000005,0.,0.39519544,-0.00000003 ,-0.00269261,-0.00486688,0.00233183,0.00134626,-0.00486682,-0.00233180 ,0.00134631,-0.00486682,-0.00000028,-0.04135562,-0.04194512,-0.0358151 5,0.02067812,-0.04194522,0.03581543,0.02067763,-0.04194522,0.,0.000000 09,-0.05649280,0.,-0.00000025,0.19692893||-0.00000004,0.00009725,0.000 05175,-0.00008420,-0.00004866,0.00005175,0.00008424,-0.00004859,0.0000 5175,-0.00000015,-0.00011450,-0.00003989,-0.00009908,0.00005737,-0.000 03988,0.00009923,0.00005712,-0.00003988,0.,0.,-0.00005650,0.,0.,0.0000 2092|||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:51:57 2019.