Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5676. 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 14-May-2019 ****************************************** %chk=H:\2nd Year Inorg Comp\ekm_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; ------------------------- NH3-BH3 Frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00121 H -1.09679 -0.47643 -0.82277 H -1.0968 -0.47433 0.82399 H 1.24175 -1.17099 0.0015 H 1.24175 0.58419 -1.01485 H 1.24175 0.58679 1.01335 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 -0.001214 2 1 0 -1.096793 -0.476432 -0.822774 3 1 0 -1.096795 -0.474330 0.823987 4 1 0 1.241745 -1.170986 0.001502 5 1 0 1.241752 0.584190 -1.014852 6 1 0 1.241753 0.586791 1.013350 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 1.646763 0.000000 3 H 1.646763 1.646762 0.000000 4 H 3.157626 2.574994 2.574991 0.000000 5 H 2.575008 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157624 2.575003 2.028205 2.028204 7 N 1.018604 1.018604 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 0.078316 -0.839980 -1.181192 2 1 0 -0.873526 0.497137 -1.047237 3 1 0 0.766099 0.650286 -1.047436 4 1 0 -0.097415 1.044745 1.346165 5 1 0 -0.944521 -0.790710 1.181443 6 1 0 1.074894 -0.602099 1.181200 7 7 0 -0.006469 0.068325 -0.728039 8 5 0 0.008288 -0.087531 0.932666 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685030 17.4992540 17.4992497 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 40.4349575362 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) = -83.2246884622 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.79D-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= 5.48D-10 6.30D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 9.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 125 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 0.18567 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 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 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 -0.19512 0.19240 2 2S -0.00040 0.00134 0.01201 -0.11007 0.10854 3 3PX 0.00001 -0.00001 -0.00166 0.00909 0.00806 4 3PY -0.00008 0.00011 0.01781 -0.00537 0.00689 5 3PZ -0.00004 0.00024 0.00699 -0.00526 0.00519 6 2 H 1S 0.00022 0.00012 0.13830 -0.06907 -0.26518 7 2S -0.00040 0.00134 0.01201 -0.03896 -0.14960 8 3PX -0.00007 0.00012 0.01682 0.00276 -0.00956 9 3PY 0.00004 -0.00008 -0.00816 0.01179 0.00157 10 3PZ -0.00003 0.00022 0.00439 -0.00057 -0.00613 11 3 H 1S 0.00022 0.00012 0.13830 0.26419 0.07278 12 2S -0.00040 0.00134 0.01201 0.14904 0.04106 13 3PX 0.00006 -0.00011 -0.01502 -0.00917 0.00477 14 3PY 0.00005 -0.00010 -0.01113 -0.00316 -0.01112 15 3PZ -0.00003 0.00022 0.00439 0.00612 0.00066 16 4 H 1S 0.00004 -0.00063 0.00783 0.01437 -0.01417 17 2S 0.00008 0.00507 0.00792 0.01377 -0.01358 18 3PX 0.00000 0.00003 0.00012 0.00066 0.00062 19 3PY -0.00002 -0.00028 -0.00125 -0.00022 0.00033 20 3PZ 0.00002 -0.00012 -0.00095 -0.00045 0.00044 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01946 -0.00536 22 2S 0.00008 0.00507 0.00792 -0.01865 -0.00514 23 3PX 0.00001 0.00024 0.00109 -0.00048 0.00041 24 3PY 0.00001 0.00018 0.00085 -0.00010 -0.00079 25 3PZ 0.00002 -0.00008 -0.00077 0.00057 0.00008 26 6 H 1S 0.00004 -0.00063 0.00783 0.00509 0.01953 27 2S 0.00008 0.00507 0.00792 0.00488 0.01872 28 3PX -0.00001 -0.00027 -0.00123 0.00026 -0.00049 29 3PY 0.00000 0.00013 0.00063 0.00086 0.00003 30 3PZ 0.00002 -0.00008 -0.00077 -0.00007 -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 -0.00001 0.00000 -0.00057 0.31331 0.38298 34 2PY 0.00008 0.00003 0.00598 0.38158 -0.31163 35 2PZ -0.00085 -0.00036 -0.06366 0.03303 -0.03265 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00002 -0.00019 0.16026 0.19589 38 3PY -0.00003 -0.00016 0.00195 0.19518 -0.15940 39 3PZ 0.00033 0.00170 -0.02077 0.01689 -0.01670 40 4XX -0.00828 -0.00020 -0.00880 0.00690 -0.01044 41 4YY -0.00828 -0.00020 -0.00879 -0.00458 0.00815 42 4ZZ -0.00847 -0.00058 -0.00783 -0.00232 0.00229 43 4XY 0.00000 0.00000 0.00000 0.01276 0.00965 44 4XZ 0.00000 0.00000 0.00001 -0.01124 -0.01411 45 4YZ 0.00002 0.00004 -0.00011 -0.01568 0.01310 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 -0.00001 -0.00037 0.03002 0.03670 49 2PY 0.00002 0.00014 0.00388 0.03656 -0.02986 50 2PZ -0.00021 -0.00145 -0.04134 0.00316 -0.00313 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00008 -0.00114 -0.00140 53 3PY -0.00002 -0.00012 -0.00087 -0.00139 0.00114 54 3PZ 0.00024 0.00133 0.00930 -0.00012 0.00012 55 4XX 0.00000 -0.00921 -0.00343 -0.00052 0.00056 56 4YY 0.00000 -0.00921 -0.00328 0.00135 -0.00138 57 4ZZ 0.00046 -0.00924 0.01329 -0.00083 0.00083 58 4XY 0.00000 0.00000 -0.00002 -0.00036 0.00005 59 4XZ 0.00000 0.00000 0.00017 -0.00467 -0.00567 60 4YZ -0.00005 0.00000 -0.00181 -0.00550 0.00447 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 0.02485 0.06141 -0.06482 2 2S -0.03295 -0.06123 0.02615 0.06463 -0.84306 3 3PX 0.00064 0.00036 -0.00163 0.00053 -0.00108 4 3PY -0.00684 -0.00384 0.00034 0.00126 0.01157 5 3PZ 0.00758 0.00963 -0.00080 -0.00199 0.00352 6 2 H 1S -0.06601 -0.04112 0.04076 -0.05223 -0.06482 7 2S -0.03295 -0.06123 0.04289 -0.05496 -0.84306 8 3PX -0.00549 -0.00258 0.00003 -0.00121 0.01084 9 3PY 0.00178 0.00029 -0.00138 -0.00077 -0.00517 10 3PZ 0.00845 0.01004 -0.00153 0.00173 0.00185 11 3 H 1S -0.06601 -0.04112 -0.06561 -0.00919 -0.06482 12 2S -0.03295 -0.06123 -0.06905 -0.00967 -0.84306 13 3PX 0.00507 0.00248 0.00077 0.00111 -0.00969 14 3PY 0.00276 0.00076 0.00061 -0.00133 -0.00708 15 3PZ 0.00844 0.01004 0.00230 0.00018 0.00185 16 4 H 1S 0.10019 -0.13724 0.10198 0.25202 0.01760 17 2S 0.07595 -0.14667 0.11932 0.29488 -0.10498 18 3PX 0.00065 -0.00056 0.00518 -0.00159 0.00020 19 3PY -0.00698 0.00600 -0.00144 -0.00489 -0.00208 20 3PZ -0.00363 -0.00009 -0.00205 -0.00505 0.00442 21 5 H 1S 0.10019 -0.13724 -0.26924 -0.03769 0.01760 22 2S 0.07595 -0.14668 -0.31503 -0.04410 -0.10497 23 3PX 0.00594 -0.00489 -0.00403 -0.00373 0.00140 24 3PY 0.00449 -0.00339 -0.00425 0.00385 0.00053 25 3PZ -0.00260 -0.00093 0.00456 0.00108 0.00465 26 6 H 1S 0.10019 -0.13724 0.16726 -0.21432 0.01760 27 2S 0.07595 -0.14668 0.19571 -0.25077 -0.10496 28 3PX -0.00667 0.00543 -0.00136 0.00543 -0.00147 29 3PY 0.00331 -0.00242 0.00558 0.00083 0.00026 30 3PZ -0.00260 -0.00093 -0.00252 0.00395 0.00465 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 0.00346 0.00336 -0.06385 0.03301 -0.00142 34 2PY -0.03655 -0.03551 -0.03293 -0.06354 0.01500 35 2PZ 0.38942 0.37839 -0.00252 -0.00626 -0.15981 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00218 0.00226 -0.02072 0.01071 -0.00266 38 3PY -0.02304 -0.02392 -0.01068 -0.02062 0.02816 39 3PZ 0.24542 0.25490 -0.00082 -0.00203 -0.29999 40 4XX -0.00143 0.00033 -0.00088 -0.00554 -0.04114 41 4YY -0.00140 0.00024 -0.00010 0.00312 -0.04103 42 4ZZ 0.00288 -0.01045 0.00098 0.00243 -0.02864 43 4XY 0.00000 0.00001 -0.00750 0.00206 -0.00001 44 4XZ 0.00004 -0.00011 0.01346 -0.00707 0.00013 45 4YZ -0.00047 0.00117 0.00735 0.01440 -0.00135 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16416 0.00000 0.00000 0.01916 48 2PX -0.00065 -0.00208 0.33251 -0.17194 0.00104 49 2PY 0.00692 0.02195 0.17147 0.33093 -0.01103 50 2PZ -0.07375 -0.23390 0.01314 0.03258 0.11759 51 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 52 3PX -0.00011 -0.00044 0.13970 -0.07224 0.00197 53 3PY 0.00119 0.00467 0.07204 0.13903 -0.02089 54 3PZ -0.01266 -0.04974 0.00552 0.01369 0.22270 55 4XX -0.00312 -0.01771 -0.00407 -0.02062 -0.00123 56 4YY -0.00300 -0.01729 0.00364 0.01955 -0.00127 57 4ZZ 0.01016 0.03120 0.00043 0.00107 -0.00565 58 4XY -0.00001 -0.00005 -0.02413 0.00506 0.00000 59 4XZ 0.00014 0.00050 0.00310 -0.00207 -0.00005 60 4YZ -0.00144 -0.00530 0.00335 0.00737 0.00048 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18567 0.22063 0.22063 1 1 H 1S -0.02342 0.13677 0.04232 0.04612 0.02885 2 2S -0.26535 1.54928 0.43322 0.08759 0.05479 3 3PX -0.00808 -0.00100 0.00023 -0.00081 0.00117 4 3PY -0.00006 -0.00412 -0.00241 0.00056 0.00051 5 3PZ 0.00103 -0.00604 0.00378 -0.01567 -0.00981 6 2 H 1S -0.10674 -0.08867 0.04232 0.00193 -0.05437 7 2S -1.20904 -1.00443 0.43321 0.00366 -0.10326 8 3PX 0.00109 0.00534 -0.00183 -0.00063 0.00104 9 3PY -0.00661 0.00412 0.00048 -0.00121 -0.00218 10 3PZ 0.00379 0.00401 0.00407 -0.00077 0.01833 11 3 H 1S 0.13016 -0.04810 0.04232 -0.04805 0.02551 12 2S 1.47438 -0.54484 0.43322 -0.09126 0.04845 13 3PX 0.00186 -0.00572 0.00171 -0.00018 0.00103 14 3PY 0.00530 0.00511 0.00081 -0.00257 0.00006 15 3PZ -0.00490 0.00252 0.00407 0.01615 -0.00871 16 4 H 1S 0.00123 -0.00719 -0.04528 -0.08832 -0.05526 17 2S -0.00461 0.02687 -0.31448 -1.60605 -1.00476 18 3PX 0.00211 0.00037 0.00048 0.00911 -0.01456 19 3PY 0.00021 -0.00004 -0.00511 0.00083 -0.00137 20 3PZ 0.00061 -0.00355 0.01279 -0.00015 -0.00009 21 5 H 1S -0.00684 0.00253 -0.04528 0.09202 -0.04886 22 2S 0.02557 -0.00946 -0.31445 1.67315 -0.88846 23 3PX 0.00072 0.00106 0.00330 -0.00470 -0.00879 24 3PY -0.00007 -0.00184 0.00102 0.00653 0.01239 25 3PZ -0.00339 0.00106 0.01334 0.00081 0.00116 26 6 H 1S 0.00561 0.00466 -0.04528 -0.00370 0.10412 27 2S -0.02097 -0.01742 -0.31440 -0.06718 1.89327 28 3PX 0.00089 -0.00043 -0.00343 0.00720 0.00029 29 3PY 0.00086 -0.00182 0.00039 0.01560 0.00052 30 3PZ 0.00284 0.00213 0.01334 0.00139 0.00022 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 -0.40050 -0.10755 0.00295 -0.00254 0.00505 34 2PY -0.10741 0.39867 -0.03119 -0.00503 -0.00252 35 2PZ -0.00652 0.03837 0.33236 -0.00045 -0.00029 36 3S 0.00001 0.00000 0.17940 -0.00002 -0.00001 37 3PX -0.96456 -0.25901 0.00710 -0.08711 0.17306 38 3PY -0.25868 0.96016 -0.07495 -0.17237 -0.08659 39 3PZ -0.01571 0.09242 0.79858 -0.01543 -0.00968 40 4XX -0.00021 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0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00424 4 3PY 0.01261 5 3PZ 0.00712 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01170 9 3PY 0.00595 10 3PZ 0.00632 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01017 14 3PY 0.00748 15 3PZ 0.00633 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00109 19 3PY 0.00337 20 3PZ 0.00114 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00276 24 3PY 0.00205 25 3PZ 0.00080 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00321 29 3PY 0.00161 30 3PZ 0.00080 31 7 N 1S 1.99170 32 2S 0.78805 33 2PX 0.80879 34 2PY 0.80977 35 2PZ 0.92203 36 3S 0.84749 37 3PX 0.43258 38 3PY 0.43379 39 3PZ 0.57163 40 4XX -0.01096 41 4YY -0.01192 42 4ZZ -0.01295 43 4XY 0.00563 44 4XZ 0.00702 45 4YZ 0.00894 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60230 49 2PY 0.59982 50 2PZ 0.31782 51 3S 0.33515 52 3PX 0.25532 53 3PY 0.25347 54 3PZ 0.04460 55 4XX 0.01264 56 4YY 0.01166 57 4ZZ 0.00879 58 4XY 0.01016 59 4XZ 0.00219 60 4YZ 0.00403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418973 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021357 0.418970 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766713 -0.020037 -0.020039 5 H -0.001439 -0.001439 0.003400 -0.020037 0.766710 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020039 -0.020037 0.766706 7 N 0.338483 0.338485 0.338485 -0.027546 -0.027545 -0.027547 8 B -0.017534 -0.017535 -0.017535 0.417343 0.417343 0.417345 7 8 1 H 0.338483 -0.017534 2 H 0.338485 -0.017535 3 H 0.338485 -0.017535 4 H -0.027546 0.417343 5 H -0.027545 0.417343 6 H -0.027547 0.417345 7 N 6.475916 0.182849 8 B 0.182849 3.582100 Mulliken charges: 1 1 H 0.302272 2 H 0.302274 3 H 0.302273 4 H -0.116955 5 H -0.116955 6 H -0.116951 7 N -0.591581 8 B 0.035624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315237 8 B -0.315237 APT charges: 1 1 H 0.180579 2 H 0.180593 3 H 0.180584 4 H -0.235379 5 H -0.235397 6 H -0.235376 7 N -0.363335 8 B 0.527731 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178421 8 B -0.178421 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0492 Y= 0.5200 Z= -5.5406 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5797 ZZ= -16.1036 XY= 0.0004 XZ= -0.0047 YZ= 0.0496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1731 ZZ= -0.3507 XY= 0.0004 XZ= -0.0047 YZ= 0.0496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6522 YYY= 0.7585 ZZZ= -18.3657 XYY= 0.3645 XXY= 2.2810 XXZ= -7.9256 XZZ= -0.0184 YZZ= 0.1943 YYZ= -8.1669 XYZ= 0.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2943 YYYY= -35.2076 ZZZZ= -106.0834 XXXY= -0.0101 XXXZ= -0.1070 YYYX= 0.0967 YYYZ= 4.0945 ZZZX= -0.3203 ZZZY= 3.3836 XXYY= -11.4021 XXZZ= -23.5619 YYZZ= -23.3799 XXYZ= 0.3839 YYXZ= -0.3171 ZZXY= -0.0168 N-N= 4.043495753618D+01 E-N=-2.729564889759D+02 KE= 8.236638677267D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674655 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347936 5 O -0.547839 1.347937 6 O -0.503766 1.216537 7 O -0.346818 1.213976 8 O -0.266991 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063500 11 V 0.105803 1.056159 12 V 0.105803 1.056160 13 V 0.185673 1.078819 14 V 0.220632 0.666548 15 V 0.220633 0.666548 16 V 0.249556 1.207402 17 V 0.455001 1.389709 18 V 0.455002 1.389709 19 V 0.478551 1.641509 20 V 0.652939 1.724202 21 V 0.652942 1.724198 22 V 0.668618 2.060959 23 V 0.788713 2.228179 24 V 0.801332 2.818011 25 V 0.801333 2.818012 26 V 0.887371 2.302814 27 V 0.956544 2.076314 28 V 0.956546 2.076315 29 V 0.999415 2.325148 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441477 2.589154 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660681 2.851514 36 V 1.760699 2.729961 37 V 1.760702 2.729963 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180918 3.442019 41 V 2.180920 3.442020 42 V 2.270286 3.109387 43 V 2.270287 3.109383 44 V 2.294349 3.614707 45 V 2.443094 3.301696 46 V 2.443095 3.301693 47 V 2.447985 3.174355 48 V 2.691516 3.490047 49 V 2.691517 3.490049 50 V 2.724467 3.721893 51 V 2.906416 3.974055 52 V 2.906418 3.974055 53 V 3.040189 4.391614 54 V 3.163384 5.630177 55 V 3.218764 4.592787 56 V 3.218767 4.592796 57 V 3.401667 5.212725 58 V 3.401669 5.212720 59 V 3.637070 7.738853 60 V 4.113346 9.217329 Total kinetic energy from orbitals= 8.236638677267D+01 Exact polarizability: 24.110 0.001 24.100 -0.010 0.108 22.964 Approx polarizability: 31.244 0.004 31.201 -0.043 0.456 26.386 ******************************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 Frequency and MOs 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 2.30284 4 H 1 py Ryd( 2p) 0.00055 2.86169 5 H 1 pz Ryd( 2p) 0.00032 2.42303 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) 0.00050 2.81074 9 H 2 py Ryd( 2p) 0.00029 2.42283 10 H 2 pz Ryd( 2p) 0.00030 2.35398 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) 0.00045 2.70521 14 H 3 py Ryd( 2p) 0.00034 2.52827 15 H 3 pz Ryd( 2p) 0.00030 2.35407 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 2.33624 19 H 4 py Ryd( 2p) 0.00026 2.86353 20 H 4 pz Ryd( 2p) 0.00011 2.37177 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) 0.00019 2.71019 24 H 5 py Ryd( 2p) 0.00012 2.53920 25 H 5 pz Ryd( 2p) 0.00007 2.32216 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) 0.00024 2.80653 29 H 6 py Ryd( 2p) 0.00007 2.44292 30 H 6 pz Ryd( 2p) 0.00007 2.32210 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 3.83676 35 N 7 px Val( 2p) 1.44431 -0.27996 36 N 7 px Ryd( 3p) 0.00047 0.76248 37 N 7 py Val( 2p) 1.44589 -0.28014 38 N 7 py Ryd( 3p) 0.00049 0.76280 39 N 7 pz Val( 2p) 1.62550 -0.30099 40 N 7 pz Ryd( 3p) 0.00334 0.79963 41 N 7 dxy Ryd( 3d) 0.00039 2.43465 42 N 7 dxz Ryd( 3d) 0.00101 2.11246 43 N 7 dyz Ryd( 3d) 0.00118 2.21917 44 N 7 dx2y2 Ryd( 3d) 0.00020 2.33629 45 N 7 dz2 Ryd( 3d) 0.00007 2.29780 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 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57322 50 B 8 px Val( 2p) 0.95388 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.94913 0.11533 53 B 8 py Ryd( 3p) 0.00098 0.44982 54 B 8 pz Val( 2p) 0.41009 0.09593 55 B 8 pz Ryd( 3p) 0.00132 0.48300 56 B 8 dxy Ryd( 3d) 0.00095 2.01001 57 B 8 dxz Ryd( 3d) 0.00006 1.67619 58 B 8 dyz Ryd( 3d) 0.00015 1.74115 59 B 8 dx2y2 Ryd( 3d) 0.00089 1.95385 60 B 8 dz2 Ryd( 3d) 0.00140 1.93301 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 0.0028 -0.0305 -0.0078 ( 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 -0.0725 -0.0013 0.7768 0.0140 0.4186 0.0059 0.0017 0.0019 -0.0208 0.0093 -0.0013 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 -0.0284 0.0134 -0.0034 ( 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 0.7445 0.0133 -0.3708 -0.0065 0.3036 0.0038 0.0103 -0.0171 0.0084 -0.0068 0.0037 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 -0.0254 -0.0184 0.0034 ( 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 0.6628 0.0119 0.5023 0.0088 -0.3038 -0.0038 0.0121 -0.0152 -0.0114 0.0025 -0.0037 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 0.0014 -0.0153 -0.0095 ( 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 -0.0735 0.0008 0.7878 -0.0084 0.3016 0.0147 -0.0046 -0.0008 0.0088 -0.0243 -0.0147 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 0.0131 0.0101 -0.0072 ( 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 -0.6639 0.0058 -0.4913 0.0026 0.1868 0.0157 0.0241 -0.0013 -0.0007 0.0082 -0.0159 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 -0.0148 0.0075 -0.0072 ( 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 0.7434 -0.0062 -0.3599 0.0014 0.1866 0.0157 -0.0195 0.0014 -0.0005 0.0164 -0.0159 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 0.0071 -0.0004 -0.0750 0.0041 0.7994 -0.0432 0.0000 0.0000 0.0004 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 -0.0081 -0.0002 0.0857 0.0024 -0.9135 -0.0260 -0.0001 0.0008 -0.0082 -0.0004 0.0500 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 -0.0064 0.0686 -0.2889 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9957 0.0930 -0.0001 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0211 -0.2256 0.9276 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 0.0351 0.0103 -0.2948 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4176 0.9050 0.0814 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1176 -0.0310 0.9471 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 -0.0365 0.0036 -0.2948 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5780 0.8120 0.0814 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1214 -0.0085 0.9471 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 -0.0044 0.0470 -0.1346 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.24%)p99.99( 99.76%) 25. (0.00001) RY*( 4) H 4 s( 1.82%)p53.82( 98.18%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0292 -0.0068 -0.1394 27. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 28. (0.00001) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.26( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0300 -0.0013 -0.1394 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.25( 98.05%) 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 -0.0317 -0.0003 -0.0054 0.0033 0.0573 -0.0348 -0.6106 0.0002 -0.0024 0.0246 0.0012 -0.1515 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 0.0001 0.0003 -0.0002 -0.0005 -0.3022 0.9487 0.0023 0.0686 -0.0142 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0003 0.0256 0.0558 0.0024 0.0052 -0.0505 -0.0073 0.9767 -0.1208 0.1586 37. (0.00003) RY*( 4) N 7 s( 38.62%)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( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.33( 0.61%)d52.79( 97.55%) 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 0.0014 -0.0001 -0.0084 0.1442 -0.2308 0.0016 -0.0369 0.0038 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 -0.0006 0.0133 0.9572 0.0013 0.0898 0.0326 0.0021 -0.2510 0.0988 -0.0402 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0004 -0.0085 -0.0044 0.0902 0.0468 -0.9618 -0.0003 0.0033 -0.0346 -0.0016 0.2120 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( 2.40%)d40.73( 97.60%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.22%)d18.16( 94.78%) 51. (0.00000) RY*( 8) B 8 s( 0.02%)p99.99( 6.51%)d99.99( 93.47%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.13%)d87.18( 98.87%) 53. (0.00000) RY*(10) B 8 s( 0.73%)p 6.99( 5.10%)d99.99( 94.17%) 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 0.0028 -0.0305 -0.0078 ( 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 -0.0725 -0.0013 0.7768 0.0140 0.4186 0.0059 0.0017 0.0019 -0.0208 0.0093 -0.0013 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 -0.0284 0.0134 -0.0034 ( 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 0.7445 0.0133 -0.3708 -0.0065 0.3036 0.0038 0.0103 -0.0171 0.0084 -0.0068 0.0037 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 -0.0254 -0.0184 0.0034 ( 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 0.6628 0.0119 0.5023 0.0088 -0.3038 -0.0038 0.0121 -0.0152 -0.0114 0.0025 -0.0037 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 -0.0014 0.0153 0.0095 ( 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 0.0735 -0.0008 -0.7878 0.0084 -0.3016 -0.0147 0.0046 0.0008 -0.0088 0.0243 0.0147 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 -0.0131 -0.0101 0.0072 ( 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 0.6639 -0.0058 0.4913 -0.0026 -0.1868 -0.0157 -0.0241 0.0013 0.0007 -0.0082 0.0159 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0148 -0.0075 0.0072 ( 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 -0.7434 0.0062 0.3599 -0.0014 -0.1866 -0.0157 0.0195 -0.0014 0.0005 -0.0164 0.0159 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 -0.0071 0.0004 0.0750 -0.0041 -0.7994 0.0432 0.0000 0.0000 -0.0004 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 0.0081 0.0002 -0.0857 -0.0024 0.9135 0.0260 0.0001 -0.0008 0.0082 0.0004 -0.0500 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 63.6 95.3 -- -- -- 118.1 275.3 1.7 2. BD ( 1) H 2 - N 7 71.7 333.7 -- -- -- 110.0 153.5 1.7 3. BD ( 1) H 3 - N 7 71.7 217.0 -- -- -- 110.0 37.1 1.7 4. BD ( 1) H 4 - B 8 110.0 275.3 -- -- -- 68.0 95.3 2.0 5. BD ( 1) H 5 - B 8 101.9 36.4 -- -- -- 76.1 216.6 2.0 6. BD ( 1) H 6 - B 8 101.9 154.2 -- -- -- 76.1 334.1 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 0.022 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 2.96012 18. RY*( 1) H 3 0.00119 0.72000 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83237 23. RY*( 2) H 4 0.00001 2.33626 24. RY*( 3) H 4 0.00001 2.86680 25. RY*( 4) H 4 0.00001 2.33604 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.71179 28. RY*( 3) H 5 0.00001 2.53910 29. RY*( 4) H 5 0.00001 2.28821 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.80829 32. RY*( 3) H 6 0.00001 2.44265 33. RY*( 4) H 6 0.00001 2.28815 34. RY*( 1) N 7 0.00048 1.25773 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 0.95479 38. RY*( 5) N 7 0.00000 3.82268 39. RY*( 6) N 7 0.00000 2.25277 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76587 42. RY*( 9) N 7 0.00000 2.25206 43. RY*( 10) N 7 0.00000 2.29884 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 1.96787 50. RY*( 7) B 8 0.00000 1.61386 51. RY*( 8) B 8 0.00000 1.66639 52. RY*( 9) B 8 0.00000 1.92212 53. RY*( 10) B 8 0.00000 1.83111 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 --- 0.0008 0.0010 0.0011 8.4280 18.7605 41.6531 Low frequencies --- 266.4501 632.1525 638.6866 Diagonal vibrational polarizability: 2.5473201 2.5687709 5.0059680 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 -- 266.4495 632.1520 638.6866 Red. masses -- 1.0078 5.0002 1.0451 Frc consts -- 0.0422 1.1773 0.2512 IR Inten -- 0.0000 14.0497 3.5542 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.04 0.00 0.00 -0.03 0.35 -0.03 -0.23 0.55 2 1 -0.19 -0.41 -0.04 0.00 -0.03 0.37 -0.04 -0.19 -0.18 3 1 -0.26 0.36 0.04 0.00 -0.03 0.35 -0.01 -0.16 -0.42 4 1 0.36 0.03 0.00 0.00 0.00 -0.29 -0.02 -0.15 0.43 5 1 -0.21 0.30 0.03 0.02 0.05 -0.29 0.00 -0.10 -0.33 6 1 -0.15 -0.33 -0.03 -0.03 0.04 -0.27 -0.04 -0.13 -0.14 7 7 0.00 0.00 0.00 0.00 -0.03 0.36 0.01 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.04 -0.48 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 639.5219 1069.1437 1069.4794 Red. masses -- 1.0453 1.3344 1.3342 Frc consts -- 0.2519 0.8987 0.8991 IR Inten -- 3.5603 40.4794 40.4772 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.04 -0.14 -0.06 0.10 -0.40 -0.11 -0.05 0.18 2 1 -0.17 -0.04 0.56 -0.02 0.06 0.37 -0.08 -0.10 0.26 3 1 -0.19 0.09 -0.42 -0.07 0.10 0.06 -0.07 0.01 -0.44 4 1 -0.15 0.02 -0.11 0.08 -0.08 0.57 0.15 0.05 -0.25 5 1 -0.13 0.07 -0.32 0.09 -0.13 -0.08 0.05 -0.05 0.62 6 1 -0.11 -0.04 0.44 -0.02 -0.05 -0.51 0.07 0.15 -0.36 7 7 0.05 -0.01 0.00 0.05 -0.09 -0.01 0.09 0.05 0.00 8 5 0.03 0.00 0.00 -0.07 0.12 0.01 -0.12 -0.07 -0.01 7 8 9 A A A Frequencies -- 1196.3415 1203.6898 1203.8976 Red. masses -- 1.1451 1.0607 1.0612 Frc consts -- 0.9656 0.9055 0.9062 IR Inten -- 109.0085 3.4960 3.5767 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 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 4 1 -0.02 0.23 -0.53 0.60 0.15 -0.15 0.45 -0.08 0.21 5 1 -0.14 -0.06 -0.55 0.35 -0.58 -0.17 -0.28 0.20 -0.25 6 1 0.14 -0.04 -0.55 -0.15 -0.04 0.29 0.30 0.68 0.08 7 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.01 0.11 -0.06 0.04 0.00 -0.04 -0.06 0.00 10 11 12 A A A Frequencies -- 1329.1036 1676.0342 1676.3834 Red. masses -- 1.1791 1.0555 1.0556 Frc consts -- 1.2272 1.7470 1.7478 IR Inten -- 113.4949 27.5442 27.5722 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.26 0.51 0.67 0.14 -0.12 0.33 -0.13 0.24 2 1 -0.19 0.04 0.54 -0.11 0.09 0.30 0.32 0.67 0.04 3 1 0.18 0.07 0.54 0.28 -0.53 -0.22 -0.35 0.30 -0.21 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 7 7 0.00 0.01 -0.11 -0.06 0.02 0.00 -0.02 -0.06 -0.01 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.3338 2530.2651 2530.4275 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6739 4.2159 4.2163 IR Inten -- 67.2070 231.3277 231.3283 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.05 0.54 0.20 -0.07 0.70 0.27 0.01 -0.28 -0.10 5 1 -0.45 -0.34 0.12 0.50 0.36 -0.14 0.39 0.30 -0.11 6 1 0.51 -0.24 0.12 -0.11 0.04 -0.03 0.71 -0.34 0.18 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 -0.03 -0.10 -0.01 -0.10 0.03 0.00 16 17 18 A A A Frequencies -- 3462.4063 3579.2518 3579.3494 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2540 8.2432 8.2437 IR Inten -- 2.5094 27.9160 27.9238 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.53 0.23 -0.07 0.66 0.32 0.01 -0.31 -0.15 2 1 0.50 -0.24 0.15 -0.07 0.02 -0.02 0.69 -0.34 0.25 3 1 -0.45 -0.33 0.15 0.51 0.37 -0.20 0.35 0.28 -0.14 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 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 -0.03 -0.08 -0.01 -0.08 0.03 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 -- 24.56483 103.13247 103.13249 X 0.00885 0.00000 0.99996 Y -0.09344 0.99563 0.00083 Z 0.99559 0.09344 -0.00881 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46850 17.49925 17.49925 Zero-point vibrational energy 183943.3 (Joules/Mol) 43.96350 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.36 909.52 918.93 920.13 1538.26 (Kelvin) 1538.74 1721.27 1731.84 1732.14 1912.28 2411.44 2411.94 3554.25 3640.48 3640.72 4981.62 5149.74 5149.88 Zero-point correction= 0.070060 (Hartree/Particle) Thermal correction to Energy= 0.073900 Thermal correction to Enthalpy= 0.074844 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154628 Sum of electronic and thermal Energies= -83.150788 Sum of electronic and thermal Enthalpies= -83.149844 Sum of electronic and thermal Free Energies= -83.178124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.373 12.007 59.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.596 6.045 3.091 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.381884D-21 -21.418068 -49.316925 Total V=0 0.641747D+11 10.807364 24.884875 Vib (Bot) 0.970040D-32 -32.013210 -73.713141 Vib (Bot) 1 0.726627D+00 -0.138688 -0.319342 Vib (V=0) 0.163013D+01 0.212222 0.488659 Vib (V=0) 1 0.138204D+01 0.140519 0.323558 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 0.000041176 -0.000106808 -0.000003474 2 1 0.000058040 0.000046808 0.000087419 3 1 0.000050086 0.000050336 -0.000089493 4 1 -0.000031922 0.000113420 0.000003432 5 1 -0.000035394 -0.000056277 0.000098186 6 1 -0.000042036 -0.000050859 -0.000099185 7 7 -0.000047481 0.000004859 0.000007231 8 5 0.000007531 -0.000001477 -0.000004116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113420 RMS 0.000059133 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 0.01756 0.01761 0.04247 0.05834 Eigenvalues --- 0.05834 0.08906 0.08910 0.12354 0.14020 Eigenvalues --- 0.14028 0.19801 0.30416 0.50809 0.50811 Eigenvalues --- 0.61157 0.94694 0.94697 Angle between quadratic step and forces= 45.48 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000013 0.000007 -0.000002 0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00004 0.00000 0.00031 0.00031 -2.07235 Y1 1.79667 -0.00011 0.00000 -0.00020 -0.00018 1.79649 Z1 -0.00229 0.00000 0.00000 0.00010 0.00012 -0.00218 X2 -2.07264 0.00006 0.00000 0.00077 0.00075 -2.07189 Y2 -0.90033 0.00005 0.00000 0.00017 0.00019 -0.90014 Z2 -1.55482 0.00009 0.00000 0.00010 0.00011 -1.55471 X3 -2.07264 0.00005 0.00000 0.00056 0.00055 -2.07209 Y3 -0.89635 0.00005 0.00000 -0.00003 -0.00001 -0.89636 Z3 1.55711 -0.00009 0.00000 -0.00022 -0.00020 1.55691 X4 2.34656 -0.00003 0.00000 -0.00056 -0.00057 2.34599 Y4 -2.21284 0.00011 0.00000 0.00046 0.00047 -2.21237 Z4 0.00284 0.00000 0.00000 0.00006 0.00006 0.00290 X5 2.34657 -0.00004 0.00000 -0.00043 -0.00044 2.34613 Y5 1.10396 -0.00006 0.00000 -0.00036 -0.00036 1.10360 Z5 -1.91779 0.00010 0.00000 0.00038 0.00038 -1.91741 X6 2.34657 -0.00004 0.00000 -0.00043 -0.00043 2.34614 Y6 1.10887 -0.00005 0.00000 -0.00020 -0.00019 1.10868 Z6 1.91495 -0.00010 0.00000 -0.00051 -0.00051 1.91445 X7 -1.38189 -0.00005 0.00000 0.00030 0.00029 -1.38161 Y7 0.00000 0.00000 0.00000 0.00007 0.00008 0.00009 Z7 0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 X8 1.77030 0.00001 0.00000 -0.00045 -0.00046 1.76984 Y8 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.727565D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|6-31G(d,p)|B1H6N1|EKM17 |14-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||NH3-BH3 Frequency and MOs||0,1|H,-1.096802,0.950757,-0.001214|H,-1 .096793,-0.476432,-0.822774|H,-1.096795,-0.47433,0.823987|H,1.241745,- 1.170986,0.001502|H,1.241752,0.58419,-1.014852|H,1.241753,0.586791,1.0 1335|N,-0.731267,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09 RevD.01|State=1-A|HF=-83.2246885|RMSD=5.056e-009|RMSF=5.913e-005|ZeroP oint=0.0700603|Thermal=0.0739002|Dipole=-2.189487,0.0000039,-0.0000016 |DipoleDeriv=0.1660133,0.0606328,-0.0000836,0.0372032,0.1719117,0.0000 34,-0.0000548,0.0000427,0.2038124,0.1660586,-0.0303514,-0.0523977,-0.0 18658,0.1957922,-0.0138346,-0.0322206,-0.0138368,0.1799282,0.1660334,- 0.0302159,0.0524957,-0.0185728,0.1958686,0.0137973,0.0322689,0.0137903 ,0.1798501,-0.1964506,-0.013838,0.0000759,0.0880187,-0.4051236,0.00038 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.00000956,0.00000627,0.39524814||-0.00004118,0.00010681,0.00000347,-0. 00005804,-0.00004681,-0.00008742,-0.00005009,-0.00005034,0.00008949,0. 00003192,-0.00011342,-0.00000343,0.00003539,0.00005628,-0.00009819,0.0 0004204,0.00005086,0.00009918,0.00004748,-0.00000486,-0.00000723,-0.00 000753,0.00000148,0.00000412|||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 17:02:02 2019.