Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8068. 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 25-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_NH3BH3_final_freq.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; ------------------------------ Nh3-Bh3 optimisation frequency ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00126 H -1.09679 -0.47647 -0.82275 H -1.0968 -0.47429 0.82401 H 1.24175 -1.17099 0.00156 H 1.24175 0.58414 -1.01488 H 1.24175 0.58684 1.01332 N -0.73127 0. 0. B 0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001257 2 1 0 -1.096793 -0.476470 -0.822753 3 1 0 -1.096795 -0.474292 0.824009 4 1 0 1.241745 -1.170986 0.001556 5 1 0 1.241752 0.584144 -1.014879 6 1 0 1.241753 0.586838 1.013323 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574991 0.000000 5 H 2.575009 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575004 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009199 -0.959756 -1.088897 2 1 0 -0.818857 0.474171 -1.100698 3 1 0 0.827830 0.458367 -1.100682 4 1 0 0.011330 1.181167 1.232014 5 1 0 -1.019593 -0.565432 1.246543 6 1 0 1.008518 -0.584908 1.246566 7 7 0 -0.000050 -0.006051 -0.731242 8 5 0 0.000064 0.007750 0.936769 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684639 17.4992527 17.4992488 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 40.4349517326 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-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. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246889583 A.U. after 11 cycles NFock= 11 Conv=0.42D-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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.17D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.99D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.56D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 126 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -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 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 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 -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 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 -0.27155 -0.03680 2 2S -0.00040 0.00134 0.01201 -0.15319 -0.02076 3 3PX 0.00000 0.00000 0.00018 -0.00172 0.01205 4 3PY -0.00008 0.00013 0.01850 -0.00931 -0.00138 5 3PZ -0.00003 0.00023 0.00513 -0.00641 -0.00087 6 2 H 1S 0.00022 0.00012 0.13830 0.16765 -0.21676 7 2S -0.00040 0.00134 0.01201 0.09457 -0.12228 8 3PX -0.00007 0.00011 0.01590 0.00982 -0.00259 9 3PY 0.00004 -0.00006 -0.00934 0.00542 0.01013 10 3PZ -0.00003 0.00023 0.00536 0.00396 -0.00526 11 3 H 1S 0.00022 0.00012 0.13830 0.10390 0.25357 12 2S -0.00040 0.00134 0.01201 0.05861 0.14305 13 3PX 0.00007 -0.00011 -0.01608 -0.00863 -0.00527 14 3PY 0.00004 -0.00006 -0.00903 0.00809 -0.00822 15 3PZ -0.00003 0.00023 0.00536 0.00241 0.00612 16 4 H 1S 0.00004 -0.00063 0.00783 0.02000 0.00271 17 2S 0.00008 0.00507 0.00792 0.01917 0.00260 18 3PX 0.00000 0.00000 -0.00001 -0.00013 0.00090 19 3PY -0.00001 -0.00030 -0.00135 -0.00044 -0.00007 20 3PZ 0.00002 -0.00009 -0.00082 -0.00058 -0.00008 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00765 -0.01868 22 2S 0.00008 0.00507 0.00792 -0.00733 -0.01790 23 3PX 0.00001 0.00026 0.00117 -0.00056 -0.00019 24 3PY 0.00001 0.00014 0.00065 0.00065 -0.00050 25 3PZ 0.00002 -0.00010 -0.00084 0.00022 0.00055 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01235 0.01597 27 2S 0.00008 0.00507 0.00792 -0.01183 0.01530 28 3PX -0.00001 -0.00026 -0.00116 0.00060 -0.00002 29 3PY 0.00001 0.00015 0.00067 0.00048 0.00065 30 3PZ 0.00002 -0.00010 -0.00084 0.00036 -0.00048 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 -0.06175 0.49096 34 2PY -0.00001 0.00000 -0.00053 0.49094 0.06175 35 2PZ -0.00085 -0.00036 -0.06394 -0.00405 -0.00055 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.03158 0.25112 38 3PY 0.00000 0.00001 -0.00017 0.25111 0.03158 39 3PZ 0.00033 0.00170 -0.02086 -0.00207 -0.00028 40 4XX -0.00828 -0.00020 -0.00880 0.01228 0.00190 41 4YY -0.00828 -0.00020 -0.00880 -0.01256 -0.00194 42 4ZZ -0.00847 -0.00058 -0.00782 0.00028 0.00004 43 4XY 0.00000 0.00000 0.00000 -0.00218 0.01402 44 4XZ 0.00000 0.00000 0.00000 0.00244 -0.01942 45 4YZ 0.00000 0.00000 0.00001 -0.01918 -0.00241 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 -0.00592 0.04704 49 2PY 0.00000 -0.00001 -0.00034 0.04704 0.00592 50 2PZ -0.00021 -0.00146 -0.04152 -0.00039 -0.00005 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00023 -0.00179 53 3PY 0.00000 0.00001 0.00008 -0.00179 -0.00023 54 3PZ 0.00024 0.00134 0.00934 0.00001 0.00000 55 4XX 0.00000 -0.00921 -0.00343 -0.00078 -0.00012 56 4YY 0.00000 -0.00921 -0.00343 0.00067 0.00011 57 4ZZ 0.00046 -0.00924 0.01344 0.00010 0.00001 58 4XY 0.00000 0.00000 0.00000 0.00015 -0.00096 59 4XZ 0.00000 0.00000 0.00000 0.00091 -0.00723 60 4YZ 0.00000 0.00000 0.00016 -0.00725 -0.00091 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 0.01277 0.06501 -0.06482 2 2S -0.03295 -0.06123 0.01344 0.06841 -0.84306 3 3PX -0.00006 -0.00003 -0.00169 0.00034 0.00011 4 3PY -0.00606 -0.00285 0.00022 0.00106 0.01192 5 3PZ 0.00824 0.00997 -0.00044 -0.00223 0.00232 6 2 H 1S -0.06601 -0.04112 0.04992 -0.04356 -0.06482 7 2S -0.03296 -0.06123 0.05253 -0.04584 -0.84306 8 3PX -0.00527 -0.00253 0.00014 -0.00128 0.01025 9 3PY 0.00318 0.00157 -0.00141 -0.00074 -0.00603 10 3PZ 0.00817 0.00994 -0.00169 0.00149 0.00247 11 3 H 1S -0.06601 -0.04112 -0.06268 -0.02145 -0.06482 12 2S -0.03295 -0.06123 -0.06596 -0.02257 -0.84306 13 3PX 0.00533 0.00256 0.00063 0.00111 -0.01037 14 3PY 0.00308 0.00153 0.00101 -0.00124 -0.00583 15 3PZ 0.00817 0.00994 0.00213 0.00074 0.00247 16 4 H 1S 0.10019 -0.13724 0.05240 0.26677 0.01760 17 2S 0.07595 -0.14668 0.06131 0.31214 -0.10497 18 3PX -0.00007 0.00006 0.00531 -0.00110 -0.00002 19 3PY -0.00734 0.00598 -0.00114 -0.00551 -0.00163 20 3PZ -0.00289 -0.00070 -0.00095 -0.00481 0.00461 21 5 H 1S 0.10019 -0.13724 -0.25723 -0.08801 0.01760 22 2S 0.07595 -0.14668 -0.30098 -0.10297 -0.10497 23 3PX 0.00637 -0.00521 -0.00374 -0.00410 0.00145 24 3PY 0.00357 -0.00295 -0.00409 0.00359 0.00086 25 3PZ -0.00298 -0.00063 0.00472 0.00157 0.00459 26 6 H 1S 0.10019 -0.13724 0.20483 -0.17876 0.01760 27 2S 0.07595 -0.14668 0.23967 -0.20917 -0.10497 28 3PX -0.00630 0.00516 -0.00181 0.00524 -0.00144 29 3PY 0.00369 -0.00305 0.00518 0.00168 0.00089 30 3PZ -0.00298 -0.00063 -0.00377 0.00324 0.00459 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 0.00003 0.00003 -0.07066 0.01318 -0.00001 34 2PY 0.00323 0.00314 -0.01318 -0.07066 -0.00133 35 2PZ 0.39113 0.38005 0.00011 0.00058 -0.16051 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00002 0.00002 -0.02293 0.00428 -0.00002 38 3PY 0.00204 0.00212 -0.00427 -0.02293 -0.00249 39 3PZ 0.24650 0.25602 0.00004 0.00019 -0.30132 40 4XX -0.00144 0.00034 -0.00117 -0.00542 -0.04114 41 4YY -0.00143 0.00033 0.00121 0.00564 -0.04114 42 4ZZ 0.00291 -0.01054 -0.00004 -0.00022 -0.02853 43 4XY 0.00000 0.00000 -0.00612 0.00133 0.00000 44 4XZ 0.00000 0.00000 0.01565 -0.00292 0.00000 45 4YZ 0.00004 -0.00010 0.00290 0.01554 0.00012 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 -0.00002 0.36801 -0.06862 0.00001 49 2PY -0.00061 -0.00194 0.06862 0.36800 0.00098 50 2PZ -0.07407 -0.23493 -0.00059 -0.00304 0.11811 51 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 52 3PX 0.00000 0.00000 0.15461 -0.02883 0.00002 53 3PY -0.00011 -0.00041 0.02883 0.15461 0.00185 54 3PZ -0.01272 -0.04996 -0.00025 -0.00128 0.22367 55 4XX -0.00312 -0.01772 -0.00444 -0.02052 -0.00123 56 4YY -0.00312 -0.01771 0.00446 0.02060 -0.00123 57 4ZZ 0.01028 0.03163 -0.00002 -0.00008 -0.00569 58 4XY 0.00000 0.00000 -0.02364 0.00512 0.00000 59 4XZ 0.00000 0.00000 0.00606 -0.00113 0.00000 60 4YZ 0.00013 0.00047 0.00105 0.00567 -0.00004 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 -0.02249 0.13693 0.04232 -0.05440 0.00052 2 2S -0.25473 1.55106 0.43322 -0.10330 0.00100 3 3PX 0.00806 0.00128 -0.00002 0.00000 -0.00143 4 3PY 0.00068 -0.00463 -0.00202 0.00114 0.00000 5 3PZ 0.00092 -0.00560 0.00401 0.01847 -0.00018 6 2 H 1S 0.12983 -0.04899 0.04232 0.02765 0.04685 7 2S 1.47062 -0.55493 0.43321 0.05252 0.08897 8 3PX -0.00226 0.00529 -0.00177 0.00019 -0.00110 9 3PY 0.00464 0.00577 0.00108 0.00124 -0.00032 10 3PZ -0.00539 0.00197 0.00398 -0.00940 -0.01591 11 3 H 1S -0.10734 -0.08794 0.04232 0.02675 -0.04738 12 2S -1.21589 -0.99613 0.43321 0.05079 -0.08997 13 3PX -0.00057 -0.00566 0.00179 -0.00019 -0.00110 14 3PY -0.00623 0.00409 0.00104 0.00125 0.00032 15 3PZ 0.00447 0.00359 0.00398 -0.00909 0.01609 16 4 H 1S 0.00118 -0.00720 -0.04528 0.10418 -0.00100 17 2S -0.00442 0.02689 -0.31445 1.89436 -0.01820 18 3PX -0.00212 -0.00035 -0.00004 0.00017 0.01724 19 3PY 0.00009 -0.00043 -0.00380 0.00004 -0.00017 20 3PZ 0.00058 -0.00353 0.01325 0.00017 0.00000 21 5 H 1S 0.00564 0.00462 -0.04528 -0.05122 0.09072 22 2S -0.02108 -0.01728 -0.31442 -0.93140 1.64966 23 3PX -0.00095 0.00059 0.00340 0.00740 0.00414 24 3PY 0.00105 -0.00156 0.00203 -0.01307 -0.00740 25 3PZ 0.00276 0.00228 0.01320 0.00002 0.00021 26 6 H 1S -0.00683 0.00258 -0.04528 -0.05296 -0.08972 27 2S 0.02551 -0.00962 -0.31442 -0.96293 -1.63146 28 3PX -0.00072 -0.00090 -0.00336 -0.00757 0.00443 29 3PY -0.00049 -0.00180 0.00210 -0.01278 0.00757 30 3PZ -0.00335 0.00128 0.01320 0.00002 -0.00021 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX 0.40856 0.07113 0.00002 0.00000 -0.00565 34 2PY -0.07113 0.40854 0.00276 0.00565 0.00000 35 2PZ 0.00056 -0.00338 0.33383 -0.00004 0.00000 36 3S 0.00000 0.00000 0.17941 0.00001 0.00000 37 3PX 0.98397 0.17131 0.00005 0.00000 -0.19376 38 3PY -0.17130 0.98393 0.00663 0.19375 0.00000 39 3PZ 0.00135 -0.00815 0.80210 -0.00159 0.00002 40 4XX 0.00180 -0.01243 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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 0.04450 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 0.00656 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 0.00060 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12922 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 -0.00003 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 0.01607 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00001 0.00000 50 2PZ 0.04502 0.00000 0.00001 0.05582 -0.00010 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 0.00001 54 3PZ 0.00979 0.00000 0.00000 0.00778 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00333 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 0.00069 42 4ZZ 0.00008 0.00051 43 4XY 0.00000 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00127 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 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 0.00051 54 3PZ 0.00007 -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 0.28476 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12483 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 0.00550 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00002 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 0.00173 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00117 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00416 4 3PY 0.01328 5 3PZ 0.00653 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01089 9 3PY 0.00649 10 3PZ 0.00659 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01104 14 3PY 0.00634 15 3PZ 0.00659 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00108 19 3PY 0.00365 20 3PZ 0.00088 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00302 24 3PY 0.00168 25 3PZ 0.00091 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00297 29 3PY 0.00173 30 3PZ 0.00091 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92302 36 3S 0.84749 37 3PX 0.43256 38 3PY 0.43257 39 3PZ 0.57286 40 4XX -0.01099 41 4YY -0.01089 42 4ZZ -0.01309 43 4XY 0.00449 44 4XZ 0.00822 45 4YZ 0.00802 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60230 50 2PZ 0.31531 51 3S 0.33514 52 3PX 0.25533 53 3PY 0.25531 54 3PZ 0.04274 55 4XX 0.01262 56 4YY 0.01268 57 4ZZ 0.00903 58 4XY 0.00952 59 4XZ 0.00287 60 4YZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 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 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180591 2 H 0.180591 3 H 0.180591 4 H -0.235385 5 H -0.235386 6 H -0.235387 7 N -0.363332 8 B 0.527717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178442 8 B -0.178442 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0460 Z= -5.5649 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= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0442 YYY= -1.7923 ZZZ= -18.3933 XYY= -0.0464 XXY= 1.5240 XXZ= -8.1216 XZZ= -0.0001 YZZ= -0.0181 YYZ= -8.0949 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2754 ZZZZ= -106.7180 XXXY= -0.0004 XXXZ= -0.0250 YYYX= 0.0006 YYYZ= 0.4836 ZZZX= -0.0025 ZZZY= -0.2989 XXYY= -11.4459 XXZZ= -23.5096 YYZZ= -23.5363 XXYZ= -0.8839 YYXZ= 0.0217 ZZXY= -0.0003 N-N= 4.043495173260D+01 E-N=-2.729564728881D+02 KE= 8.236638351531D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799453 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503767 1.216539 7 O -0.346818 1.213973 8 O -0.266990 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105803 1.056160 12 V 0.105803 1.056160 13 V 0.185676 1.078838 14 V 0.220633 0.666549 15 V 0.220633 0.666550 16 V 0.249556 1.207398 17 V 0.455002 1.389708 18 V 0.455003 1.389709 19 V 0.478553 1.641497 20 V 0.652940 1.724201 21 V 0.652940 1.724201 22 V 0.668620 2.060975 23 V 0.788714 2.228182 24 V 0.801332 2.818009 25 V 0.801333 2.818011 26 V 0.887372 2.302800 27 V 0.956545 2.076314 28 V 0.956546 2.076315 29 V 0.999417 2.325141 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441475 2.589154 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760699 2.729961 37 V 1.760701 2.729964 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442018 41 V 2.180919 3.442020 42 V 2.270286 3.109386 43 V 2.270286 3.109384 44 V 2.294348 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301693 47 V 2.447986 3.174354 48 V 2.691516 3.490046 49 V 2.691518 3.490049 50 V 2.724466 3.721892 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391615 54 V 3.163384 5.630173 55 V 3.218764 4.592787 56 V 3.218767 4.592796 57 V 3.401668 5.212715 58 V 3.401669 5.212722 59 V 3.637071 7.738852 60 V 4.113345 9.217329 Total kinetic energy from orbitals= 8.236638351531D+01 Exact polarizability: 24.110 0.000 24.110 0.000 -0.010 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 -0.041 26.343 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Nh3-Bh3 optimisation frequency 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) 0.00022 2.29798 4 H 1 py Ryd( 2p) 0.00056 2.91838 5 H 1 pz Ryd( 2p) 0.00030 2.37119 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00047 2.75533 9 H 2 py Ryd( 2p) 0.00031 2.45530 10 H 2 pz Ryd( 2p) 0.00031 2.37691 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00048 2.76553 14 H 3 py Ryd( 2p) 0.00030 2.44512 15 H 3 pz Ryd( 2p) 0.00031 2.37690 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) 0.00001 2.33166 19 H 4 py Ryd( 2p) 0.00029 2.90636 20 H 4 pz Ryd( 2p) 0.00008 2.33353 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) 0.00022 2.76542 24 H 5 py Ryd( 2p) 0.00008 2.46857 25 H 5 pz Ryd( 2p) 0.00008 2.33756 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) 0.00022 2.75595 29 H 6 py Ryd( 2p) 0.00008 2.47804 30 H 6 pz Ryd( 2p) 0.00008 2.33757 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) 1.44431 -0.27996 38 N 7 py Ryd( 3p) 0.00047 0.76248 39 N 7 pz Val( 2p) 1.62709 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79995 41 N 7 dxy Ryd( 3d) 0.00028 2.38263 42 N 7 dxz Ryd( 3d) 0.00112 2.16720 43 N 7 dyz Ryd( 3d) 0.00111 2.15786 44 N 7 dx2y2 Ryd( 3d) 0.00030 2.39200 45 N 7 dz2 Ryd( 3d) 0.00004 2.30069 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80499 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) 0.95388 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40529 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00092 1.98164 57 B 8 dxz Ryd( 3d) 0.00008 1.70609 58 B 8 dyz Ryd( 3d) 0.00008 1.70078 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98699 60 B 8 dz2 Ryd( 3d) 0.00143 1.93873 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 -0.96209 1.99973 5.95417 0.00819 7.96209 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 -0.0003 -0.0312 -0.0046 ( 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 0.0079 0.0001 0.8188 0.0146 0.3367 0.0044 -0.0002 -0.0002 -0.0197 0.0115 0.0023 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 -0.0269 0.0158 -0.0050 ( 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 0.7028 0.0126 -0.4119 -0.0074 0.3469 0.0046 0.0098 -0.0172 0.0101 -0.0056 0.0019 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 -0.0272 -0.0153 0.0050 ( 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 0.7106 0.0127 0.3984 0.0071 -0.3468 -0.0046 0.0096 -0.0174 -0.0097 0.0059 -0.0019 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 -0.0002 -0.0163 -0.0079 ( 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 0.0079 -0.0001 0.8179 -0.0068 0.2193 0.0155 0.0005 0.0000 0.0036 -0.0254 -0.0158 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 0.0141 0.0079 -0.0081 ( 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 -0.7106 0.0061 -0.3993 0.0036 0.2294 0.0154 0.0217 -0.0037 -0.0021 0.0131 -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 -0.0139 0.0082 -0.0081 ( 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 0.7028 -0.0060 -0.4129 0.0037 0.2294 0.0154 -0.0222 0.0036 -0.0021 0.0123 -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 0.0001 0.0000 0.0066 -0.0004 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 -0.0001 0.0000 -0.0076 -0.0002 -0.9175 -0.0261 0.0000 0.0000 0.0007 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 0.0004 0.0391 -0.2945 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0096 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0012 -0.1307 0.9459 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 0.0357 -0.0235 -0.2940 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5083 0.8612 -0.0072 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1192 0.0783 0.9442 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 -0.0362 -0.0228 -0.2940 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4917 0.8707 -0.0072 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1206 0.0760 0.9442 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 0.0003 0.0332 -0.1387 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 25. (0.00001) RY*( 4) H 4 s( 1.93%)p50.75( 98.07%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0299 -0.0180 -0.1383 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p51.06( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0296 -0.0186 -0.1383 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p51.06( 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 -0.0003 -0.0051 -0.0350 -0.6133 0.0000 0.0000 -0.0022 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 -0.0001 0.0000 0.0000 -0.2123 0.9752 -0.0014 -0.0060 -0.0001 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 0.0001 0.0258 0.0560 -0.0002 -0.0005 0.0061 0.0013 0.9715 -0.2285 -0.0139 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( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 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 -0.0004 0.0000 -0.0001 0.1248 -0.2447 0.0001 0.0036 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 0.0004 0.0133 0.9614 -0.0001 -0.0080 -0.0036 -0.0001 -0.2425 0.1289 0.0035 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 -0.0001 0.0004 -0.0080 0.0470 -0.9660 0.0000 0.0000 0.0031 0.0000 0.2148 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( 1.75%)d55.99( 98.25%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.89%)d15.98( 94.11%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.99%)d15.71( 94.01%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.66%)d59.31( 98.34%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.80( 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 -0.0003 -0.0312 -0.0046 ( 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 0.0079 0.0001 0.8188 0.0146 0.3367 0.0044 -0.0002 -0.0002 -0.0197 0.0115 0.0023 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 -0.0269 0.0158 -0.0050 ( 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 0.7028 0.0126 -0.4119 -0.0074 0.3469 0.0046 0.0098 -0.0172 0.0101 -0.0056 0.0019 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 -0.0272 -0.0153 0.0050 ( 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 0.7106 0.0127 0.3984 0.0071 -0.3468 -0.0046 0.0096 -0.0174 -0.0097 0.0059 -0.0019 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 0.0002 0.0163 0.0079 ( 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 -0.0079 0.0001 -0.8179 0.0068 -0.2193 -0.0155 -0.0005 0.0000 -0.0036 0.0254 0.0158 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 -0.0141 -0.0079 0.0081 ( 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 0.7106 -0.0061 0.3993 -0.0036 -0.2294 -0.0154 -0.0217 0.0037 0.0021 -0.0131 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 0.0139 -0.0082 0.0081 ( 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 -0.7028 0.0060 0.4129 -0.0037 -0.2294 -0.0154 0.0222 -0.0036 0.0021 -0.0123 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 -0.0001 0.0000 -0.0066 0.0004 -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 0.0001 0.0000 0.0076 0.0002 0.9175 0.0261 0.0000 0.0000 -0.0007 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 69.4 89.5 -- -- -- 112.3 269.5 1.7 2. BD ( 1) H 2 - N 7 68.7 329.6 -- -- -- 113.0 149.6 1.7 3. BD ( 1) H 3 - N 7 68.7 209.3 -- -- -- 113.0 29.3 1.7 4. BD ( 1) H 4 - B 8 104.1 269.4 -- -- -- 73.9 89.4 2.0 5. BD ( 1) H 5 - B 8 104.8 29.3 -- -- -- 73.1 209.3 2.0 6. BD ( 1) H 6 - B 8 104.8 149.6 -- -- -- 73.1 329.6 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 45. RY*( 2) 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),45(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 0.71999 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 2.96011 14. RY*( 1) H 2 0.00119 0.72001 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96011 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 2.15136 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33166 24. RY*( 3) H 4 0.00001 2.90863 25. RY*( 4) H 4 0.00001 2.29881 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.76734 28. RY*( 3) H 5 0.00001 2.46908 29. RY*( 4) H 5 0.00001 2.30268 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.75783 32. RY*( 3) H 6 0.00001 2.47858 33. RY*( 4) H 6 0.00001 2.30269 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 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 3.82322 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 0.76605 42. RY*( 9) N 7 0.00000 2.25118 43. RY*( 10) N 7 0.00000 2.29889 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 1.95012 50. RY*( 7) B 8 0.00000 1.63266 51. RY*( 8) B 8 0.00000 1.63624 52. RY*( 9) B 8 0.00000 1.94659 53. RY*( 10) B 8 0.00000 1.83575 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 0.26753 ------------------------------- 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0008 0.0012 17.2354 17.4852 37.4103 Low frequencies --- 265.8301 632.2083 639.3581 Diagonal vibrational polarizability: 2.5467301 2.5469835 5.0255736 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 265.8301 632.2083 639.3581 Red. masses -- 1.0078 5.0012 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0327 3.5512 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.00 0.00 0.00 0.00 0.36 0.06 -0.16 0.56 2 1 -0.23 -0.39 0.00 0.00 0.00 0.36 0.04 -0.19 -0.43 3 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.07 -0.20 -0.13 4 1 0.36 0.00 0.00 0.00 -0.04 -0.29 0.04 -0.10 0.44 5 1 -0.18 0.32 0.00 0.03 0.01 -0.29 0.05 -0.14 -0.10 6 1 -0.18 -0.31 0.00 -0.03 0.01 -0.29 0.01 -0.13 -0.33 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.01 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.01 0.03 0.00 4 5 6 A A A Frequencies -- 639.3872 1069.3547 1069.3631 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5482 40.5079 40.5069 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.05 -0.17 0.11 -0.03 0.21 0.06 0.06 -0.40 2 1 0.18 0.07 -0.40 0.06 -0.03 -0.45 0.06 0.11 0.02 3 1 0.17 0.05 0.57 0.09 -0.07 0.24 0.02 0.09 0.38 4 1 0.15 0.03 -0.13 -0.15 0.02 -0.29 -0.08 -0.03 0.56 5 1 0.11 0.02 0.45 -0.09 0.11 -0.34 0.02 -0.10 -0.53 6 1 0.12 0.06 -0.31 -0.04 0.02 0.63 -0.08 -0.15 -0.02 7 7 -0.05 -0.01 0.00 -0.09 0.05 0.00 -0.05 -0.09 0.00 8 5 -0.03 -0.01 0.00 0.12 -0.06 0.00 0.06 0.12 0.00 7 8 9 A A A Frequencies -- 1196.4847 1203.7811 1203.7926 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0437 3.4971 3.4978 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.02 2 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.02 3 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 4 1 0.00 -0.17 0.55 0.62 -0.08 0.16 -0.42 -0.11 0.24 5 1 0.15 0.09 0.55 -0.14 -0.03 -0.28 -0.36 0.66 0.01 6 1 -0.15 0.09 0.55 0.29 0.61 0.12 0.27 0.22 -0.25 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.06 -0.04 0.00 0.04 -0.06 0.00 10 11 12 A A A Frequencies -- 1329.3393 1676.2229 1676.2284 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5390 27.5506 27.5528 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 -0.19 -0.14 0.28 0.72 -0.04 0.07 2 1 -0.18 0.11 0.53 0.36 0.41 -0.20 0.17 0.51 0.20 3 1 0.18 0.11 0.53 -0.39 0.61 -0.08 -0.03 -0.25 -0.27 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 7 7 0.00 0.00 -0.11 0.01 -0.06 0.00 -0.06 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3541 2530.2886 2530.2993 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2106 231.3317 231.3234 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 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.56 0.14 -0.01 0.07 0.02 0.01 0.78 0.21 5 1 -0.49 -0.27 0.15 0.61 0.35 -0.20 0.30 0.15 -0.09 6 1 0.48 -0.28 0.15 0.55 -0.33 0.18 -0.39 0.22 -0.12 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 -0.10 -0.01 0.00 0.01 -0.10 0.00 16 17 18 A A A Frequencies -- 3462.6494 3579.5959 3579.5994 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2448 8.2448 IR Inten -- 2.5090 27.9227 27.9226 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.55 0.18 -0.02 -0.49 -0.18 0.00 0.59 0.21 2 1 0.47 -0.28 0.18 0.65 -0.38 0.28 0.10 -0.08 0.05 3 1 -0.48 -0.27 0.18 0.22 0.14 -0.10 0.63 0.34 -0.27 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.04 -0.06 0.05 0.00 -0.05 -0.06 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 -- 24.56484 103.13247 103.13250 X 0.00007 0.00000 1.00000 Y 0.00827 0.99997 0.00000 Z 0.99997 -0.00827 -0.00007 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46846 17.49925 17.49925 Zero-point vibrational energy 183950.6 (Joules/Mol) 43.96525 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.47 909.61 919.89 919.93 1538.56 (Kelvin) 1538.57 1721.47 1731.97 1731.99 1912.62 2411.71 2411.72 3554.28 3640.52 3640.53 4981.97 5150.23 5150.24 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381143D-21 -21.418912 -49.318868 Total V=0 0.642389D+11 10.807798 24.885875 Vib (Bot) 0.968156D-32 -32.014054 -73.715085 Vib (Bot) 1 0.728547D+00 -0.137542 -0.316703 Vib (V=0) 0.163176D+01 0.212656 0.489659 Vib (V=0) 1 0.138362D+01 0.141016 0.324702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052417 -0.000098147 0.000000049 2 1 0.000051986 0.000049847 0.000085876 3 1 0.000051889 0.000049390 -0.000085589 4 1 -0.000040523 0.000116386 -0.000000238 5 1 -0.000039906 -0.000057409 0.000099407 6 1 -0.000039911 -0.000057654 -0.000099208 7 7 -0.000056769 -0.000000806 -0.000000349 8 5 0.000020816 -0.000001608 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116386 RMS 0.000059783 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 --- 0.00270 0.01760 0.01760 0.04247 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30422 0.50806 0.50807 Eigenvalues --- 0.61173 0.94707 0.94708 Angle between quadratic step and forces= 45.49 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00060 0.00059 -2.07207 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00015 1.79652 Z1 -0.00238 0.00000 0.00000 -0.00001 -0.00001 -0.00239 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07207 Y2 -0.90040 0.00005 0.00000 0.00007 0.00007 -0.90033 Z2 -1.55478 0.00009 0.00000 0.00014 0.00014 -1.55464 X3 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y3 -0.89628 0.00005 0.00000 0.00009 0.00009 -0.89619 Z3 1.55715 -0.00009 0.00000 -0.00013 -0.00013 1.55702 X4 2.34656 -0.00004 0.00000 -0.00051 -0.00051 2.34604 Y4 -2.21284 0.00012 0.00000 0.00051 0.00051 -2.21234 Z4 0.00294 0.00000 0.00000 -0.00001 -0.00001 0.00293 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00052 2.34605 Y5 1.10387 -0.00006 0.00000 -0.00024 -0.00024 1.10363 Z5 -1.91784 0.00010 0.00000 0.00044 0.00044 -1.91741 X6 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34605 Y6 1.10896 -0.00006 0.00000 -0.00026 -0.00026 1.10870 Z6 1.91490 -0.00010 0.00000 -0.00043 -0.00043 1.91448 X7 -1.38189 -0.00006 0.00000 0.00027 0.00027 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.739305D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JC5516|25 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Nh3-Bh3 optimisation frequency||0,1|H,-1.0968 02,0.950757,-0.001257|H,-1.096793,-0.47647,-0.822753|H,-1.096795,-0.47 4292,0.824009|H,1.241745,-1.170986,0.001556|H,1.241752,0.584144,-1.014 879|H,1.241753,0.586838,1.013323|N,-0.731267,0.000001,0.|B,0.936801,0. 000001,0.||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224689|RMSD=4.188 e-009|RMSF=5.978e-005|ZeroPoint=0.0700631|Thermal=0.0739035|Dipole=-2. 1894887,0.0000005,-0.0000003|DipoleDeriv=0.1660486,0.0605699,-0.000080 2,0.0372389,0.1719114,0.0000422,-0.0000492,0.000042,0.2038134,0.166052 ,-0.030354,-0.0524084,-0.0186626,0.1957989,-0.0138345,-0.0322247,-0.01 3834,0.1799236,0.1660512,-0.0302153,0.0524891,-0.0185769,0.1958721,0.0 137924,0.032274,0.0137921,0.1798506,-0.1964522,-0.0138524,0.0000183,0. 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 25 17:57:08 2018.