Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2018 ****************************************** %chk=H:\Y2 labs\Computational labs\MO\NH3\hyc116_nh3bh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------ NH3BH3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00124 H -1.09679 -0.47646 -0.82276 H -1.0968 -0.4743 0.824 H 1.24175 -1.17099 0.00154 H 1.24175 0.58416 -1.01487 H 1.24175 0.58682 1.01333 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 -0.001244 2 1 0 -1.096793 -0.476459 -0.822759 3 1 0 -1.096795 -0.474303 0.824003 4 1 0 1.241745 -1.170986 0.001540 5 1 0 1.241752 0.584157 -1.014871 6 1 0 1.241753 0.586824 1.013331 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 2.574994 2.574992 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028205 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 -0.147604 -1.078418 -0.960283 2 1 0 -0.771446 0.433688 -1.150515 3 1 0 0.860071 0.210124 -1.150230 4 1 0 0.179846 1.313804 1.074577 5 1 0 -1.061248 -0.273195 1.308537 6 1 0 0.948177 -0.548555 1.308893 7 7 0 -0.013108 -0.096590 -0.724741 8 5 0 0.016792 0.123736 0.928442 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684791 17.4992529 17.4992495 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 40.4349532860 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246893948 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=2557731. 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 1.87D+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 1.08D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.09D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.28D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 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 0.95654 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 -0.27331 -0.01989 2 2S -0.00040 0.00134 0.01201 -0.15418 -0.01122 3 3PX -0.00001 0.00002 0.00258 -0.00225 0.01193 4 3PY -0.00008 0.00016 0.01882 -0.00990 -0.00238 5 3PZ -0.00002 0.00021 0.00277 -0.00522 -0.00038 6 2 H 1S 0.00022 0.00012 0.13830 0.15388 -0.22674 7 2S -0.00040 0.00134 0.01201 0.08681 -0.12791 8 3PX -0.00006 0.00011 0.01469 0.01038 -0.00203 9 3PY 0.00004 -0.00005 -0.01054 0.00517 0.00934 10 3PZ -0.00004 0.00023 0.00647 0.00283 -0.00667 11 3 H 1S 0.00022 0.00012 0.13830 0.11943 0.24663 12 2S -0.00040 0.00134 0.01201 0.06737 0.13913 13 3PX 0.00007 -0.00012 -0.01699 -0.00787 -0.00567 14 3PY 0.00003 -0.00002 -0.00620 0.00891 -0.00724 15 3PZ -0.00004 0.00023 0.00646 0.00183 0.00701 16 4 H 1S 0.00004 -0.00063 0.00783 0.02013 0.00146 17 2S 0.00008 0.00507 0.00792 0.01929 0.00140 18 3PX 0.00000 -0.00004 -0.00020 -0.00014 0.00089 19 3PY -0.00001 -0.00030 -0.00143 -0.00051 -0.00016 20 3PZ 0.00002 -0.00005 -0.00065 -0.00053 -0.00004 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00880 -0.01817 22 2S 0.00008 0.00507 0.00792 -0.00843 -0.01741 23 3PX 0.00001 0.00027 0.00123 -0.00048 -0.00021 24 3PY 0.00001 0.00010 0.00039 0.00071 -0.00044 25 3PZ 0.00002 -0.00011 -0.00091 0.00017 0.00060 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01133 0.01670 27 2S 0.00008 0.00507 0.00792 -0.01086 0.01601 28 3PX -0.00001 -0.00024 -0.00108 0.00066 0.00001 29 3PY 0.00001 0.00017 0.00071 0.00048 0.00056 30 3PZ 0.00002 -0.00011 -0.00091 0.00026 -0.00057 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 -0.00002 -0.00001 -0.00115 0.03083 0.49379 34 2PY -0.00011 -0.00005 -0.00845 0.48947 -0.03173 35 2PZ -0.00084 -0.00035 -0.06337 -0.06578 -0.00470 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00001 0.00003 -0.00037 0.01577 0.25257 38 3PY 0.00004 0.00023 -0.00275 0.25036 -0.01623 39 3PZ 0.00033 0.00169 -0.02067 -0.03365 -0.00241 40 4XX -0.00828 -0.00020 -0.00880 0.01166 0.00357 41 4YY -0.00828 -0.00020 -0.00878 -0.01588 -0.00387 42 4ZZ -0.00846 -0.00057 -0.00783 0.00422 0.00030 43 4XY 0.00000 0.00000 0.00000 -0.00531 0.01084 44 4XZ 0.00000 -0.00001 0.00002 -0.00076 -0.02111 45 4YZ -0.00003 -0.00006 0.00015 -0.01687 0.00166 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 -0.00003 -0.00074 0.00295 0.04731 49 2PY -0.00003 -0.00019 -0.00548 0.04690 -0.00304 50 2PZ -0.00021 -0.00144 -0.04115 -0.00631 -0.00045 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00002 0.00017 -0.00011 -0.00180 53 3PY 0.00003 0.00018 0.00123 -0.00179 0.00012 54 3PZ 0.00024 0.00133 0.00926 0.00024 0.00002 55 4XX 0.00000 -0.00921 -0.00342 -0.00075 -0.00049 56 4YY 0.00001 -0.00921 -0.00313 -0.00093 0.00037 57 4ZZ 0.00045 -0.00924 0.01314 0.00168 0.00012 58 4XY 0.00000 0.00000 0.00005 0.00011 -0.00180 59 4XZ 0.00001 0.00000 0.00035 -0.00046 -0.00710 60 4YZ 0.00007 0.00000 0.00255 -0.00714 0.00045 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 0.03791 0.05434 -0.06482 2 2S -0.03295 -0.06123 0.03989 0.05718 -0.84307 3 3PX -0.00068 -0.00022 -0.00134 0.00106 0.00165 4 3PY -0.00493 -0.00157 0.00064 0.00051 0.01201 5 3PZ 0.00894 0.01025 -0.00137 -0.00196 0.00081 6 2 H 1S -0.06601 -0.04112 0.02810 -0.05999 -0.06482 7 2S -0.03296 -0.06123 0.02957 -0.06313 -0.84306 8 3PX -0.00470 -0.00214 -0.00060 -0.00120 0.00946 9 3PY 0.00481 0.00310 -0.00163 0.00030 -0.00693 10 3PZ 0.00771 0.00967 -0.00074 0.00205 0.00319 11 3 H 1S -0.06601 -0.04112 -0.06601 0.00566 -0.06482 12 2S -0.03295 -0.06123 -0.06946 0.00596 -0.84306 13 3PX 0.00581 0.00289 0.00111 0.00056 -0.01097 14 3PY 0.00337 0.00241 0.00057 -0.00164 -0.00413 15 3PZ 0.00771 0.00967 0.00218 0.00001 0.00319 16 4 H 1S 0.10019 -0.13724 0.15555 0.22297 0.01760 17 2S 0.07595 -0.14668 0.18201 0.26089 -0.10498 18 3PX -0.00104 0.00079 0.00393 -0.00376 -0.00014 19 3PY -0.00757 0.00579 -0.00412 -0.00461 -0.00103 20 3PZ -0.00195 -0.00145 -0.00238 -0.00341 0.00478 21 5 H 1S 0.10019 -0.13724 -0.27087 0.02323 0.01760 22 2S 0.07595 -0.14668 -0.31694 0.02718 -0.10496 23 3PX 0.00672 -0.00555 -0.00523 -0.00161 0.00163 24 3PY 0.00234 -0.00232 -0.00100 0.00508 0.00123 25 3PZ -0.00341 -0.00025 0.00520 -0.00108 0.00444 26 6 H 1S 0.10019 -0.13724 0.11532 -0.24620 0.01760 27 2S 0.07595 -0.14668 0.13494 -0.28807 -0.10497 28 3PX -0.00584 0.00472 0.00109 0.00549 -0.00124 29 3PY 0.00406 -0.00373 0.00501 -0.00069 0.00162 30 3PZ -0.00342 -0.00025 -0.00281 0.00452 0.00444 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 0.00701 0.00681 -0.06394 0.03281 -0.00288 34 2PY 0.05166 0.05020 -0.03238 -0.06347 -0.02120 35 2PZ 0.38766 0.37667 0.00547 0.00787 -0.15909 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00442 0.00459 -0.02075 0.01065 -0.00540 38 3PY 0.03256 0.03382 -0.01051 -0.02059 -0.03980 39 3PZ 0.24431 0.25375 0.00178 0.00255 -0.29864 40 4XX -0.00143 0.00033 -0.00383 -0.00376 -0.04114 41 4YY -0.00136 0.00015 0.00584 0.00666 -0.04092 42 4ZZ 0.00284 -0.01035 -0.00202 -0.00290 -0.02876 43 4XY 0.00001 -0.00003 -0.00204 0.00419 0.00003 44 4XZ 0.00009 -0.00022 0.01459 -0.00779 0.00026 45 4YZ 0.00066 -0.00164 0.00635 0.01303 0.00191 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 -0.00133 -0.00421 0.33300 -0.17089 0.00212 49 2PY -0.00979 -0.03103 0.16863 0.33054 0.01560 50 2PZ -0.07341 -0.23284 -0.02850 -0.04096 0.11706 51 3S 0.15365 -0.13998 -0.00001 0.00000 0.21156 52 3PX -0.00023 -0.00090 0.13991 -0.07180 0.00401 53 3PY -0.00168 -0.00660 0.07085 0.13887 0.02956 54 3PZ -0.01260 -0.04952 -0.01197 -0.01721 0.22168 55 4XX -0.00312 -0.01770 -0.01600 -0.01347 -0.00123 56 4YY -0.00289 -0.01686 0.01656 0.01428 -0.00131 57 4ZZ 0.01004 0.03076 -0.00057 -0.00082 -0.00561 58 4XY 0.00004 0.00014 -0.01453 0.01827 -0.00001 59 4XZ 0.00027 0.00101 0.00762 -0.00490 -0.00009 60 4YZ 0.00203 0.00746 0.00042 0.00279 -0.00067 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 -0.00639 0.13861 0.04232 0.05311 0.01179 2 2S -0.07241 1.57016 0.43322 0.10085 0.02240 3 3PX -0.00805 -0.00110 -0.00020 -0.00015 -0.00148 4 3PY 0.00135 -0.00524 -0.00149 -0.00338 -0.00055 5 3PZ 0.00023 -0.00504 0.00423 -0.01775 -0.00394 6 2 H 1S -0.11685 -0.07484 0.04232 -0.03677 0.04010 7 2S -1.32360 -0.84779 0.43321 -0.06985 0.07614 8 3PX 0.00047 0.00624 -0.00155 0.00011 -0.00141 9 3PY -0.00518 0.00427 0.00178 0.00042 -0.00211 10 3PZ 0.00554 0.00243 0.00382 0.01254 -0.01343 11 3 H 1S 0.12324 -0.06377 0.04232 -0.01634 -0.05189 12 2S 1.39600 -0.72238 0.43321 -0.03103 -0.09854 13 3PX 0.00229 -0.00467 0.00197 0.00034 -0.00072 14 3PY 0.00431 0.00621 0.00129 -0.00063 0.00237 15 3PZ -0.00574 0.00191 0.00382 0.00568 0.01748 16 4 H 1S 0.00034 -0.00729 -0.04528 -0.10171 -0.02259 17 2S -0.00124 0.02724 -0.31449 -1.84935 -0.41062 18 3PX 0.00214 -0.00002 -0.00029 -0.00371 0.01668 19 3PY -0.00025 -0.00089 -0.00209 0.00045 -0.00230 20 3PZ 0.00016 -0.00349 0.01362 -0.00016 -0.00003 21 5 H 1S -0.00648 0.00335 -0.04528 0.03130 0.09938 22 2S 0.02421 -0.01253 -0.31439 0.56907 1.80702 23 3PX 0.00066 0.00058 0.00385 -0.00624 0.00193 24 3PY -0.00119 -0.00161 0.00320 0.01511 -0.00475 25 3PZ -0.00306 0.00186 0.01284 -0.00185 0.00076 26 6 H 1S 0.00614 0.00393 -0.04528 0.07042 -0.07679 27 2S -0.02296 -0.01471 -0.31441 1.28039 -1.39623 28 3PX 0.00104 -0.00090 -0.00285 0.00780 0.00711 29 3PY 0.00109 -0.00130 0.00412 0.00994 0.00912 30 3PZ 0.00288 0.00214 0.01284 -0.00135 -0.00147 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 -0.41300 0.03682 0.00598 0.00047 -0.00563 34 2PY 0.03748 0.40936 0.04409 -0.00558 -0.00045 35 2PZ 0.00247 -0.05522 0.33086 0.00073 0.00016 36 3S 0.00000 0.00001 0.17941 -0.00001 0.00002 37 3PX -0.99467 0.08868 0.01438 0.01615 -0.19306 38 3PY 0.09028 0.98590 0.10594 -0.19143 -0.01556 39 3PZ 0.00596 -0.13299 0.79497 0.02520 0.00558 40 4XX 0.00388 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4XZ 0.00000 0.00000 0.00000 0.00027 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00434 4 3PY 0.01364 5 3PZ 0.00599 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.00991 9 3PY 0.00714 10 3PZ 0.00692 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.01185 14 3PY 0.00521 15 3PZ 0.00692 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00113 19 3PY 0.00384 20 3PZ 0.00064 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00323 24 3PY 0.00131 25 3PZ 0.00107 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00271 29 3PY 0.00183 30 3PZ 0.00107 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80881 34 2PY 0.81077 35 2PZ 0.92100 36 3S 0.84749 37 3PX 0.43261 38 3PY 0.43501 39 3PZ 0.57038 40 4XX -0.01107 41 4YY -0.00942 42 4ZZ -0.01285 43 4XY 0.00333 44 4XZ 0.00953 45 4YZ 0.00623 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60223 49 2PY 0.59731 50 2PZ 0.32039 51 3S 0.33514 52 3PX 0.25526 53 3PY 0.25162 54 3PZ 0.04650 55 4XX 0.01256 56 4YY 0.01287 57 4ZZ 0.00852 58 4XY 0.00863 59 4XZ 0.00388 60 4YZ 0.00301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021358 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418970 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766717 -0.020038 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766706 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020038 0.766714 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027547 -0.027546 8 B -0.017534 -0.017535 -0.017535 0.417342 0.417346 0.417343 7 8 1 H 0.338484 -0.017534 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027547 0.417346 6 H -0.027546 0.417343 7 N 6.475926 0.182845 8 B 0.182845 3.582092 Mulliken charges: 1 1 H 0.302272 2 H 0.302273 3 H 0.302274 4 H -0.116961 5 H -0.116951 6 H -0.116958 7 N -0.591584 8 B 0.035636 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 0.180601 2 H 0.180592 3 H 0.180592 4 H -0.235374 5 H -0.235415 6 H -0.235392 7 N -0.363313 8 B 0.527708 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178472 8 B -0.178472 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0998 Y= -0.7351 Z= -5.5155 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5844 ZZ= -16.0988 XY= -0.0013 XZ= -0.0095 YZ= -0.0698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1684 ZZ= -0.3460 XY= -0.0013 XZ= -0.0095 YZ= -0.0698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1909 YYY= -4.6200 ZZZ= -18.3301 XYY= -0.7665 XXY= 0.3775 XXZ= -8.2388 XZZ= -0.0448 YZZ= -0.3292 YYZ= -7.7332 XYZ= 0.0708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3417 YYYY= -35.1923 ZZZZ= -105.4455 XXXY= -0.1650 XXXZ= -0.9452 YYYX= 0.0483 YYYZ= -4.0937 ZZZX= -0.6367 ZZZY= -4.6925 XXYY= -11.8244 XXZZ= -23.1127 YYZZ= -23.7097 XXYZ= -2.2778 YYXZ= 0.0803 ZZXY= -0.0833 N-N= 4.043495328602D+01 E-N=-2.729564772103D+02 KE= 8.236638385831D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799454 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 1.213972 8 O -0.266991 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063501 11 V 0.105802 1.056157 12 V 0.105802 1.056159 13 V 0.185676 1.078838 14 V 0.220632 0.666548 15 V 0.220633 0.666549 16 V 0.249556 1.207397 17 V 0.455001 1.389707 18 V 0.455002 1.389710 19 V 0.478554 1.641495 20 V 0.652939 1.724202 21 V 0.652941 1.724199 22 V 0.668621 2.060977 23 V 0.788713 2.228181 24 V 0.801332 2.818011 25 V 0.801333 2.818014 26 V 0.887371 2.302802 27 V 0.956544 2.076314 28 V 0.956546 2.076315 29 V 0.999417 2.325141 30 V 1.184978 2.115826 31 V 1.184980 2.115828 32 V 1.441474 2.589157 33 V 1.549008 2.505686 34 V 1.549009 2.505684 35 V 1.660681 2.851511 36 V 1.760699 2.729962 37 V 1.760701 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180919 3.442019 41 V 2.180919 3.442019 42 V 2.270285 3.109385 43 V 2.270286 3.109384 44 V 2.294349 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301693 47 V 2.447986 3.174355 48 V 2.691516 3.490047 49 V 2.691518 3.490050 50 V 2.724466 3.721893 51 V 2.906416 3.974054 52 V 2.906417 3.974054 53 V 3.040190 4.391614 54 V 3.163384 5.630171 55 V 3.218764 4.592790 56 V 3.218767 4.592797 57 V 3.401669 5.212715 58 V 3.401671 5.212719 59 V 3.637070 7.738853 60 V 4.113348 9.217330 Total kinetic energy from orbitals= 8.236638385831D+01 Exact polarizability: 24.111 -0.002 24.091 -0.021 -0.152 22.974 Approx polarizability: 31.242 -0.012 31.159 -0.087 -0.642 26.429 ******************************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: NH3BH3 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) 0.00023 2.31023 4 H 1 py Ryd( 2p) 0.00057 2.95393 5 H 1 pz Ryd( 2p) 0.00029 2.32338 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) 0.00044 2.69011 9 H 2 py Ryd( 2p) 0.00034 2.49041 10 H 2 pz Ryd( 2p) 0.00031 2.40703 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) 0.00051 2.81828 14 H 3 py Ryd( 2p) 0.00026 2.36240 15 H 3 pz Ryd( 2p) 0.00031 2.40687 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) 0.00002 2.34276 19 H 4 py Ryd( 2p) 0.00031 2.92574 20 H 4 pz Ryd( 2p) 0.00005 2.30305 21 H 5 S Val( 1S) 1.05826 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00024 2.81603 24 H 5 py Ryd( 2p) 0.00004 2.39531 25 H 5 pz Ryd( 2p) 0.00010 2.36022 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) 0.00019 2.69397 29 H 6 py Ryd( 2p) 0.00010 2.51725 30 H 6 pz Ryd( 2p) 0.00010 2.36034 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 1.39020 34 N 7 S Ryd( 4S) 0.00000 3.83676 35 N 7 px Val( 2p) 1.44435 -0.27997 36 N 7 px Ryd( 3p) 0.00047 0.76249 37 N 7 py Val( 2p) 1.44748 -0.28033 38 N 7 py Ryd( 3p) 0.00052 0.76313 39 N 7 pz Val( 2p) 1.62386 -0.30080 40 N 7 pz Ryd( 3p) 0.00332 0.79929 41 N 7 dxy Ryd( 3d) 0.00018 2.31923 42 N 7 dxz Ryd( 3d) 0.00124 2.23874 43 N 7 dyz Ryd( 3d) 0.00091 2.10408 44 N 7 dx2y2 Ryd( 3d) 0.00043 2.44683 45 N 7 dz2 Ryd( 3d) 0.00009 2.29151 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) 0.95375 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.94435 0.11516 53 B 8 py Ryd( 3p) 0.00098 0.45011 54 B 8 pz Val( 2p) 0.41501 0.09610 55 B 8 pz Ryd( 3p) 0.00132 0.48270 56 B 8 dxy Ryd( 3d) 0.00087 1.94272 57 B 8 dxz Ryd( 3d) 0.00014 1.74980 58 B 8 dyz Ryd( 3d) 0.00012 1.68073 59 B 8 dx2y2 Ryd( 3d) 0.00095 2.01566 60 B 8 dz2 Ryd( 3d) 0.00136 1.92532 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 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05878 0.00000 1.05826 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 -0.0043 -0.0313 -0.0007 ( 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 0.1160 0.0020 0.8466 0.0149 0.2316 0.0026 -0.0037 -0.0023 -0.0170 0.0133 0.0064 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 -0.0247 0.0183 -0.0069 ( 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 0.6514 0.0116 -0.4512 -0.0083 0.3949 0.0055 0.0091 -0.0169 0.0117 -0.0047 -0.0002 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 -0.0288 -0.0110 0.0069 ( 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 0.7489 0.0134 0.2593 0.0049 -0.3947 -0.0055 0.0053 -0.0194 -0.0067 0.0087 0.0002 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 -0.0023 -0.0170 -0.0058 ( 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 0.1139 -0.0007 0.8311 -0.0048 0.1152 0.0163 0.0068 -0.0004 -0.0031 -0.0245 -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 0.0148 0.0050 -0.0090 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7510 0.0067 -0.2748 0.0046 0.2783 0.0149 0.0170 -0.0068 -0.0029 0.0183 -0.0150 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 -0.0129 0.0088 -0.0090 ( 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 0.6493 -0.0052 -0.4667 0.0063 0.2785 0.0149 -0.0240 0.0058 -0.0047 0.0069 -0.0150 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 0.0144 -0.0008 0.1061 -0.0057 0.7958 -0.0431 0.0000 -0.0001 -0.0005 0.0000 -0.0023 ( 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 -0.0164 -0.0005 -0.1212 -0.0034 -0.9093 -0.0259 0.0002 0.0016 0.0115 -0.0008 0.0493 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 0.0003 0.0019 -0.2970 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9907 -0.1358 0.0002 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0017 -0.0112 0.9548 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 0.0275 -0.0641 -0.2888 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.6119 0.7825 -0.1154 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0926 0.2091 0.9271 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 -0.0437 -0.0543 -0.2888 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3788 0.9182 -0.1156 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1450 0.1766 0.9271 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 0.0021 0.0154 -0.1418 23. (0.00001) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 24. (0.00002) RY*( 3) H 4 s( 1.86%)p52.74( 98.14%) 25. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0343 -0.0311 -0.1349 27. (0.00001) RY*( 2) H 5 s( 0.14%)p99.99( 99.86%) 28. (0.00001) RY*( 3) H 5 s( 0.10%)p99.99( 99.90%) 29. (0.00001) RY*( 4) H 5 s( 1.83%)p53.58( 98.17%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0247 -0.0392 -0.1349 31. (0.00001) RY*( 2) H 6 s( 0.08%)p99.99( 99.92%) 32. (0.00001) RY*( 3) H 6 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 6 s( 1.83%)p53.59( 98.17%) 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 -0.0006 -0.0110 -0.0046 -0.0810 -0.0347 -0.6078 -0.0006 -0.0047 -0.0349 0.0023 -0.1494 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 0.0257 0.0561 -0.0005 -0.0012 -0.0004 -0.0008 -0.0740 0.9926 -0.0287 -0.0630 -0.0253 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 0.0005 0.0010 0.0255 0.0556 -0.0034 -0.0075 0.1026 0.0075 0.9109 -0.3293 -0.2179 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( 99.67%)p 0.00( 0.33%)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( 0.01%)p 1.00( 99.67%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.01%)p 1.00( 0.01%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.84%)p 0.32( 0.59%)d52.99( 97.57%) 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 0.9613 0.0000 -0.0015 -0.0002 -0.0172 0.0833 -0.2576 0.0055 0.0455 0.0072 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 -0.0008 0.0132 0.9530 -0.0018 -0.1270 -0.0542 0.0053 -0.2189 0.1473 0.0533 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 0.0008 -0.0173 0.0062 -0.1276 0.0466 -0.9574 0.0009 0.0066 0.0487 -0.0032 0.2091 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( 1.11%)d89.17( 98.89%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.62%)d14.12( 93.38%) 51. (0.00000) RY*( 8) B 8 s( 0.03%)p99.99( 5.18%)d99.99( 94.78%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 2.36%)d41.36( 97.64%) 53. (0.00000) RY*(10) B 8 s( 0.71%)p 7.16( 5.09%)d99.99( 94.20%) 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 -0.0043 -0.0313 -0.0007 ( 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 0.1160 0.0020 0.8466 0.0149 0.2316 0.0026 -0.0037 -0.0023 -0.0170 0.0133 0.0064 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 -0.0247 0.0183 -0.0069 ( 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 0.6514 0.0116 -0.4512 -0.0083 0.3949 0.0055 0.0091 -0.0169 0.0117 -0.0047 -0.0002 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 -0.0288 -0.0110 0.0069 ( 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 0.7489 0.0134 0.2593 0.0049 -0.3947 -0.0055 0.0053 -0.0194 -0.0067 0.0087 0.0002 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 0.0023 0.0170 0.0058 ( 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 -0.1139 0.0007 -0.8311 0.0048 -0.1152 -0.0163 -0.0068 0.0004 0.0031 0.0245 0.0158 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0148 -0.0050 0.0090 ( 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 0.7510 -0.0067 0.2748 -0.0046 -0.2783 -0.0149 -0.0170 0.0068 0.0029 -0.0183 0.0150 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 0.0129 -0.0088 0.0090 ( 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 -0.6493 0.0052 0.4667 -0.0063 -0.2785 -0.0149 0.0240 -0.0058 0.0047 -0.0069 0.0150 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 -0.0144 0.0008 -0.1061 0.0057 -0.7958 0.0431 0.0000 0.0001 0.0005 0.0000 0.0023 ( 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 0.0164 0.0005 0.1212 0.0034 0.9093 0.0259 -0.0002 -0.0016 -0.0115 0.0008 -0.0493 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 76.6 82.2 -- -- -- 105.1 262.2 1.7 2. BD ( 1) H 2 - N 7 65.3 325.0 -- -- -- 116.4 145.3 1.7 3. BD ( 1) H 3 - N 7 65.3 199.4 -- -- -- 116.4 19.1 1.7 4. BD ( 1) H 4 - B 8 96.9 262.2 -- -- -- 81.0 82.2 2.0 5. BD ( 1) H 5 - B 8 108.3 20.2 -- -- -- 69.7 200.0 2.0 6. BD ( 1) H 6 - B 8 108.3 144.2 -- -- -- 69.7 324.4 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 0.51 1.22 0.022 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 0.72000 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15136 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 2.15135 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 2.33157 24. RY*( 3) H 4 0.00002 2.31858 25. RY*( 4) H 4 0.00000 2.88894 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.81852 28. RY*( 3) H 5 0.00001 2.39542 29. RY*( 4) H 5 0.00001 2.32515 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.69508 32. RY*( 3) H 6 0.00001 2.51875 33. RY*( 4) H 6 0.00001 2.32527 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28890 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 3.82259 39. RY*( 6) N 7 0.00000 2.25289 40. RY*( 7) N 7 0.00000 0.76458 41. RY*( 8) N 7 0.00000 0.76474 42. RY*( 9) N 7 0.00000 2.25283 43. RY*( 10) N 7 0.00000 2.29896 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 3.51457 49. RY*( 6) B 8 0.00000 1.91954 50. RY*( 7) B 8 0.00000 1.66660 51. RY*( 8) B 8 0.00000 1.62415 52. RY*( 9) B 8 0.00000 1.96593 53. RY*( 10) B 8 0.00000 1.82513 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 --- -0.0014 -0.0011 -0.0006 6.9624 20.4518 43.5542 Low frequencies --- 266.4530 632.2458 639.0504 Diagonal vibrational polarizability: 2.5469538 2.5879486 4.9830649 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 -- 266.4520 632.2455 639.0504 Red. masses -- 1.0078 4.9942 1.0452 Frc consts -- 0.0422 1.1762 0.2515 IR Inten -- 0.0000 14.0276 3.5374 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.06 0.00 0.00 0.04 0.37 0.02 -0.10 0.60 2 1 -0.27 -0.35 0.05 0.00 0.05 0.37 -0.02 -0.24 -0.33 3 1 -0.17 0.41 -0.05 0.00 0.04 0.33 0.01 -0.23 -0.19 4 1 0.36 -0.05 0.00 -0.01 -0.07 -0.27 0.02 -0.05 0.47 5 1 -0.14 0.33 -0.04 0.02 -0.03 -0.31 0.01 -0.17 -0.15 6 1 -0.22 -0.28 0.04 -0.04 -0.02 -0.28 -0.03 -0.17 -0.26 7 7 0.00 0.00 0.00 0.01 0.05 0.36 0.00 0.05 -0.01 8 5 0.00 0.00 0.00 -0.01 -0.06 -0.47 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 639.8028 1069.4027 1069.6094 Red. masses -- 1.0455 1.3345 1.3344 Frc consts -- 0.2521 0.8992 0.8995 IR Inten -- 3.5420 40.5183 40.5080 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.01 -0.08 0.10 -0.02 0.28 -0.08 0.00 0.36 2 1 0.18 -0.04 -0.46 0.04 -0.11 -0.43 -0.08 -0.08 0.08 3 1 0.19 0.06 0.54 0.07 -0.08 0.18 -0.05 -0.12 -0.40 4 1 0.15 -0.01 -0.07 -0.14 -0.01 -0.39 0.10 -0.05 -0.50 5 1 0.12 0.04 0.42 -0.08 0.11 -0.25 0.02 0.15 0.57 6 1 0.12 -0.02 -0.36 -0.01 0.12 0.61 0.10 0.11 -0.11 7 7 -0.05 0.00 0.00 -0.07 0.07 -0.01 0.08 0.07 -0.01 8 5 -0.03 0.00 0.00 0.09 -0.10 0.01 -0.10 -0.09 0.01 7 8 9 A A A Frequencies -- 1196.4553 1203.7252 1203.9709 Red. masses -- 1.1449 1.0611 1.0608 Frc consts -- 0.9657 0.9059 0.9060 IR Inten -- 109.0913 3.6170 3.5246 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 2 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.02 0.01 4 1 -0.01 -0.09 0.55 0.38 -0.14 0.27 0.64 -0.04 -0.17 5 1 0.18 0.12 0.54 -0.24 0.25 -0.26 0.19 -0.65 -0.06 6 1 -0.14 0.16 0.54 0.45 0.60 -0.06 -0.11 0.10 0.26 7 7 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.00 8 5 0.00 -0.01 -0.11 -0.05 -0.06 0.00 -0.06 0.05 0.00 10 11 12 A A A Frequencies -- 1329.3644 1676.2899 1676.4750 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2278 1.7476 1.7478 IR Inten -- 113.3426 27.5818 27.5395 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.14 0.55 -0.32 -0.06 0.27 0.67 -0.14 0.13 2 1 -0.16 0.20 0.51 0.36 0.23 -0.27 0.31 0.55 0.09 3 1 0.21 0.15 0.52 -0.30 0.68 -0.11 -0.12 -0.16 -0.26 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 7 7 0.00 -0.02 -0.11 0.02 -0.06 0.01 -0.06 -0.02 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 -- 2470.3688 2530.2819 2530.4590 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2159 4.2164 IR Inten -- 67.1944 231.3606 231.3473 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 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 0.00 0.00 -0.01 0.00 0.00 4 1 0.08 0.57 0.07 0.11 0.79 0.11 0.00 0.11 0.01 5 1 -0.51 -0.19 0.18 0.28 0.09 -0.10 0.67 0.25 -0.25 6 1 0.44 -0.32 0.18 -0.39 0.27 -0.16 0.49 -0.36 0.21 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 -0.01 -0.04 0.00 -0.10 0.01 -0.10 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4206 3579.3145 3579.3544 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2435 8.2437 IR Inten -- 2.5069 27.9300 27.9223 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.56 0.11 0.11 0.75 0.17 0.02 0.25 0.06 2 1 0.44 -0.31 0.21 -0.46 0.31 -0.25 0.40 -0.29 0.22 3 1 -0.50 -0.18 0.21 0.15 0.04 -0.07 0.68 0.25 -0.33 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.01 -0.04 0.01 -0.08 0.01 -0.08 -0.01 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 103.13249 X 0.01792 0.00000 0.99984 Y 0.13208 0.99124 -0.00237 Z 0.99108 -0.13211 -0.01777 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46848 17.49925 17.49925 Zero-point vibrational energy 183956.0 (Joules/Mol) 43.96654 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.36 909.66 919.45 920.53 1538.63 (Kelvin) 1538.93 1721.43 1731.89 1732.24 1912.66 2411.80 2412.07 3554.31 3640.51 3640.76 4981.64 5149.83 5149.89 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046569 Sum of electronic and zero-point Energies= -83.154624 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.005 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.043 3.090 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.379858D-21 -21.420379 -49.322246 Total V=0 0.641624D+11 10.807280 24.884683 Vib (Bot) 0.964892D-32 -32.015521 -73.718462 Vib (Bot) 1 0.726619D+00 -0.138693 -0.319352 Vib (V=0) 0.162981D+01 0.212138 0.488466 Vib (V=0) 1 0.138203D+01 0.140517 0.323553 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000056433 -0.000105117 -0.000000249 2 1 0.000057396 0.000052440 0.000089513 3 1 0.000051861 0.000055175 -0.000083598 4 1 -0.000042919 0.000114796 -0.000001511 5 1 -0.000036411 -0.000056571 0.000093982 6 1 -0.000044670 -0.000056638 -0.000097623 7 7 -0.000069846 0.000001484 -0.000003029 8 5 0.000028155 -0.000005570 0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114796 RMS 0.000061186 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 --- 0.00271 0.01758 0.01763 0.04247 0.05833 Eigenvalues --- 0.05838 0.08908 0.08911 0.12359 0.14024 Eigenvalues --- 0.14028 0.19805 0.30422 0.50808 0.50812 Eigenvalues --- 0.61164 0.94694 0.94700 Angle between quadratic step and forces= 52.70 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000003 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00006 0.00000 0.00061 0.00060 -2.07205 Y1 1.79667 -0.00011 0.00000 -0.00017 -0.00017 1.79650 Z1 -0.00235 0.00000 0.00000 -0.00037 -0.00037 -0.00272 X2 -2.07264 0.00006 0.00000 0.00059 0.00058 -2.07206 Y2 -0.90038 0.00005 0.00000 -0.00026 -0.00026 -0.90064 Z2 -1.55479 0.00009 0.00000 0.00034 0.00034 -1.55445 X3 -2.07264 0.00005 0.00000 0.00058 0.00058 -2.07207 Y3 -0.89630 0.00006 0.00000 0.00045 0.00045 -0.89585 Z3 1.55714 -0.00008 0.00000 0.00010 0.00010 1.55724 X4 2.34656 -0.00004 0.00000 -0.00052 -0.00052 2.34603 Y4 -2.21284 0.00011 0.00000 0.00049 0.00049 -2.21235 Z4 0.00291 0.00000 0.00000 -0.00036 -0.00036 0.00255 X5 2.34657 -0.00004 0.00000 -0.00046 -0.00047 2.34610 Y5 1.10390 -0.00006 0.00000 0.00003 0.00003 1.10392 Z5 -1.91783 0.00009 0.00000 0.00056 0.00056 -1.91727 X6 2.34657 -0.00004 0.00000 -0.00062 -0.00063 2.34595 Y6 1.10894 -0.00006 0.00000 -0.00051 -0.00051 1.10843 Z6 1.91492 -0.00010 0.00000 -0.00025 -0.00025 1.91467 X7 -1.38189 -0.00007 0.00000 0.00025 0.00024 -1.38165 Y7 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 Z7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X8 1.77030 0.00003 0.00000 -0.00038 -0.00038 1.76991 Y8 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 Z8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.744087D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HYC116|22 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3||0,1|H,-1.096802,0.950757,-0.001244|H,-1.096793,-0.476459,-0.8 22759|H,-1.096795,-0.474303,0.824003|H,1.241745,-1.170986,0.00154|H,1. 241752,0.584157,-1.014871|H,1.241753,0.586824,1.013331|N,-0.731267,0.0 00001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09RevD.01|State=1-A|HF =-83.2246894|RMSD=4.167e-009|RMSF=6.119e-005|ZeroPoint=0.0700651|Therm al=0.0739046|Dipole=-2.1894889,0.0000027,-0.0000014|DipoleDeriv=0.1660 653,0.0605296,-0.0000834,0.0372375,0.1719266,0.0000398,-0.0000529,0.00 00451,0.2038104,0.1660515,-0.0303315,-0.0524063,-0.0186634,0.1957967,- 0.0138382,-0.0322299,-0.0138212,0.1799282,0.1660529,-0.0302019,0.05246 26,-0.0185864,0.1958811,0.0137932,0.0322922,0.0138092,0.1798418,-0.196 3671,-0.0139263,0.0000144,0.0879821,-0.4051854,0.0004389,-0.0001594,0. 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0000670,0.39524164||-0.00005643,0.00010512,0.00000025,-0.00005740,-0.0 0005244,-0.00008951,-0.00005186,-0.00005517,0.00008360,0.00004292,-0.0 0011480,0.00000151,0.00003641,0.00005657,-0.00009398,0.00004467,0.0000 5664,0.00009762,0.00006985,-0.00000148,0.00000303,-0.00002816,0.000005 57,-0.00000252|||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 10:31:04 2018.