Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6476. 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 08-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\BH3NH3_FERQ_CXQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- BH3NH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 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 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596407 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466463 -0.828462 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646759 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244874 0.000000 8 N 1.018603 1.668064 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 0.059044 1.216007 1.196245 2 1 0 -1.039705 -0.487502 1.262734 3 1 0 0.986070 -0.586687 1.263571 4 1 0 -0.048066 -0.990691 -1.059773 5 1 0 -0.800750 0.472971 -1.114455 6 1 0 0.844038 0.392444 -1.113775 7 5 0 0.001361 0.035666 0.936119 8 7 0 -0.001062 -0.027839 -0.730734 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686156 17.4993017 17.4992907 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 40.4349869989 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) = -83.2246905719 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.10D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.97D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.36D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 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 0.00004 -0.00063 0.00783 -0.00197 0.02009 2 2S 0.00008 0.00507 0.00792 -0.00189 0.01925 3 3PX 0.00000 -0.00001 -0.00007 0.00091 0.00007 4 3PY -0.00001 -0.00030 -0.00137 0.00000 -0.00047 5 3PZ 0.00002 -0.00008 -0.00078 0.00006 -0.00057 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01641 -0.01175 7 2S 0.00008 0.00507 0.00792 -0.01573 -0.01126 8 3PX 0.00001 0.00026 0.00119 -0.00008 -0.00057 9 3PY 0.00001 0.00013 0.00058 -0.00062 0.00055 10 3PZ 0.00002 -0.00010 -0.00086 0.00051 0.00033 11 3 H 1S 0.00004 -0.00063 0.00783 0.01838 -0.00834 12 2S 0.00008 0.00507 0.00792 0.01762 -0.00799 13 3PX -0.00001 -0.00025 -0.00113 -0.00014 0.00060 14 3PY 0.00001 0.00016 0.00069 0.00051 0.00061 15 3PZ 0.00002 -0.00010 -0.00086 -0.00056 0.00022 16 4 H 1S 0.00022 0.00012 0.13830 0.02678 -0.27271 17 2S -0.00040 0.00134 0.01201 0.01511 -0.15385 18 3PX 0.00000 0.00001 0.00091 0.01215 0.00072 19 3PY -0.00008 0.00014 0.01863 0.00034 -0.00960 20 3PZ -0.00003 0.00022 0.00457 0.00061 -0.00615 21 5 H 1S 0.00022 0.00012 0.13830 -0.24957 0.11317 22 2S -0.00040 0.00134 0.01201 -0.14079 0.06384 23 3PX -0.00007 0.00011 0.01553 -0.00445 0.00926 24 3PY 0.00004 -0.00006 -0.00979 0.00861 0.00732 25 3PZ -0.00003 0.00023 0.00564 -0.00628 0.00241 26 6 H 1S 0.00022 0.00012 0.13830 0.22279 0.15955 27 2S -0.00040 0.00134 0.01201 0.12568 0.09001 28 3PX 0.00007 -0.00012 -0.01641 -0.00352 -0.00936 29 3PY 0.00004 -0.00005 -0.00823 -0.00957 0.00645 30 3PZ -0.00003 0.00023 0.00562 0.00569 0.00358 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 -0.00001 33 2PX 0.00000 0.00000 -0.00006 0.04690 0.00693 34 2PY -0.00001 -0.00006 -0.00158 -0.00693 0.04687 35 2PZ -0.00021 -0.00146 -0.04149 0.00020 -0.00179 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00001 -0.00179 -0.00026 38 3PY 0.00001 0.00005 0.00036 0.00026 -0.00179 39 3PZ 0.00024 0.00134 0.00933 -0.00001 0.00007 40 4XX 0.00000 -0.00921 -0.00343 -0.00002 -0.00079 41 4YY 0.00000 -0.00921 -0.00340 0.00007 0.00031 42 4ZZ 0.00046 -0.00924 0.01341 -0.00005 0.00048 43 4XY 0.00000 0.00000 0.00000 -0.00118 -0.00005 44 4XZ 0.00000 0.00000 0.00003 -0.00718 -0.00106 45 4YZ 0.00002 0.00000 0.00074 0.00107 -0.00723 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00009 0.48951 0.07237 49 2PY -0.00003 -0.00001 -0.00243 -0.07234 0.48915 50 2PZ -0.00085 -0.00036 -0.06390 0.00205 -0.01875 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00003 0.25038 0.03701 53 3PY 0.00001 0.00006 -0.00079 -0.03700 0.25020 54 3PZ 0.00033 0.00170 -0.02084 0.00105 -0.00959 55 4XX -0.00828 -0.00020 -0.00880 -0.00005 0.01242 56 4YY -0.00828 -0.00020 -0.00880 0.00019 -0.01368 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00014 0.00126 58 4XY 0.00000 0.00000 0.00000 0.01361 -0.00014 59 4XZ 0.00000 0.00000 0.00000 -0.01978 -0.00286 60 4YZ -0.00001 -0.00002 0.00004 0.00282 -0.01864 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 0.10019 -0.13724 0.25869 0.08361 0.01760 2 2S 0.07595 -0.14668 0.30269 0.09783 -0.10496 3 3PX -0.00036 0.00029 -0.00193 0.00507 -0.00007 4 3PY -0.00742 0.00595 -0.00540 -0.00202 -0.00149 5 3PZ -0.00267 -0.00088 -0.00451 -0.00145 0.00466 6 2 H 1S 0.10019 -0.13724 -0.05694 -0.26584 0.01760 7 2S 0.07595 -0.14668 -0.06662 -0.31106 -0.10497 8 3PX 0.00650 -0.00533 -0.00346 -0.00433 0.00149 9 3PY 0.00323 -0.00276 0.00422 -0.00332 0.00094 10 3PZ -0.00309 -0.00054 0.00088 0.00498 0.00456 11 3 H 1S 0.10019 -0.13725 -0.20175 0.18223 0.01760 12 2S 0.07595 -0.14668 -0.23607 0.21322 -0.10497 13 3PX -0.00615 0.00503 0.00546 -0.00097 -0.00140 14 3PY 0.00385 -0.00327 0.00095 0.00528 0.00108 15 3PZ -0.00309 -0.00054 0.00363 -0.00352 0.00456 16 4 H 1S -0.06602 -0.04112 0.06304 0.02038 -0.06483 17 2S -0.03296 -0.06123 0.06635 0.02144 -0.84306 18 3PX -0.00029 -0.00013 0.00058 -0.00162 0.00059 19 3PY -0.00580 -0.00255 0.00094 0.00039 0.01197 20 3PZ 0.00842 0.01005 -0.00219 -0.00071 0.00196 21 5 H 1S -0.06601 -0.04112 -0.04917 0.04441 -0.06482 22 2S -0.03295 -0.06123 -0.05174 0.04673 -0.84306 23 3PX -0.00514 -0.00245 -0.00131 -0.00008 0.01001 24 3PY 0.00363 0.00197 -0.00046 -0.00153 -0.00635 25 3PZ 0.00807 0.00989 0.00170 -0.00146 0.00265 26 6 H 1S -0.06601 -0.04112 -0.01388 -0.06478 -0.06482 27 2S -0.03295 -0.06123 -0.01460 -0.06818 -0.84307 28 3PX 0.00546 0.00263 0.00097 0.00079 -0.01058 29 3PY 0.00311 0.00172 -0.00137 0.00089 -0.00534 30 3PZ 0.00807 0.00989 0.00052 0.00218 0.00264 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00011 -0.00034 -0.09758 0.36141 0.00017 34 2PY -0.00282 -0.00894 0.36115 0.09749 0.00450 35 2PZ -0.07402 -0.23477 -0.01361 -0.00424 0.11803 36 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 37 3PX -0.00002 -0.00007 -0.04100 0.15184 0.00032 38 3PY -0.00048 -0.00190 0.15173 0.04096 0.00850 39 3PZ -0.01271 -0.04993 -0.00572 -0.00178 0.22350 40 4XX -0.00312 -0.01772 -0.01925 -0.00836 -0.00123 41 4YY -0.00310 -0.01765 0.01960 0.00847 -0.00124 42 4ZZ 0.01026 0.03156 -0.00035 -0.00011 -0.00568 43 4XY 0.00000 0.00000 0.00962 -0.02199 0.00000 44 4XZ 0.00002 0.00008 -0.00189 0.00661 -0.00001 45 4YZ 0.00059 0.00217 0.00488 0.00121 -0.00020 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX 0.00057 0.00055 0.01874 -0.06940 -0.00023 49 2PY 0.01490 0.01447 -0.06935 -0.01872 -0.00611 50 2PZ 0.39086 0.37979 0.00261 0.00081 -0.16040 51 3S 0.05279 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00036 0.00037 0.00608 -0.02251 -0.00043 53 3PY 0.00939 0.00975 -0.02250 -0.00607 -0.01147 54 3PZ 0.24633 0.25584 0.00085 0.00026 -0.30112 55 4XX -0.00144 0.00033 -0.00509 -0.00217 -0.04114 56 4YY -0.00143 0.00032 0.00608 0.00248 -0.04112 57 4ZZ 0.00291 -0.01053 -0.00099 -0.00031 -0.02855 58 4XY 0.00000 0.00000 0.00242 -0.00527 0.00000 59 4XZ 0.00001 -0.00002 -0.00422 0.01553 0.00002 60 4YZ 0.00019 -0.00048 0.01504 0.00403 0.00055 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 0.00467 0.00561 -0.04527 -0.10071 -0.02671 2 2S -0.01742 -0.02093 -0.31435 -1.83108 -0.48576 3 3PX 0.00167 -0.00136 -0.00017 -0.00442 0.01665 4 3PY 0.00027 0.00049 -0.00340 0.00017 -0.00083 5 3PZ 0.00228 0.00274 0.01336 -0.00017 -0.00004 6 2 H 1S -0.00719 0.00124 -0.04528 0.02721 0.10057 7 2S 0.02685 -0.00463 -0.31445 0.49488 1.82866 8 3PX 0.00019 -0.00103 0.00349 -0.00762 0.00202 9 3PY 0.00038 0.00188 0.00229 0.01479 -0.00402 10 3PZ -0.00355 0.00054 0.01313 -0.00051 0.00032 11 3 H 1S 0.00252 -0.00685 -0.04528 0.07349 -0.07385 12 2S -0.00942 0.02555 -0.31446 1.33626 -1.34288 13 3PX 0.00122 0.00007 -0.00327 0.00665 0.00657 14 3PY 0.00167 0.00071 0.00262 0.01026 0.01023 15 3PZ 0.00117 -0.00339 0.01313 -0.00028 -0.00052 16 4 H 1S -0.08877 -0.10666 0.04232 0.05259 0.01395 17 2S -1.00549 -1.20815 0.43320 0.09986 0.02649 18 3PX -0.00612 0.00540 -0.00009 0.00029 -0.00140 19 3PY 0.00340 0.00346 -0.00190 -0.00165 -0.00037 20 3PZ 0.00354 0.00426 0.00407 -0.01781 -0.00473 21 5 H 1S -0.04798 0.13020 0.04232 -0.03837 0.03857 22 2S -0.54355 1.47487 0.43321 -0.07284 0.07323 23 3PX -0.00280 -0.00519 -0.00172 0.00006 -0.00115 24 3PY -0.00723 -0.00023 0.00126 -0.00073 -0.00096 25 3PZ 0.00226 -0.00535 0.00395 0.01307 -0.01307 26 6 H 1S 0.13675 -0.02354 0.04232 -0.01421 -0.05252 27 2S 1.54905 -0.26670 0.43321 -0.02697 -0.09971 28 3PX 0.00468 0.00298 0.00183 0.00041 -0.00100 29 3PY 0.00064 -0.00747 0.00109 -0.00116 0.00057 30 3PZ -0.00567 0.00125 0.00395 0.00487 0.01783 31 7 B 1S 0.00000 0.00000 0.03311 0.00001 0.00000 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00001 33 2PX -0.02592 0.01951 0.00052 -0.06325 0.29616 34 2PY -0.01950 -0.02591 0.01373 0.29594 0.06319 35 2PZ 0.00078 0.00096 0.36070 -0.01116 -0.00283 36 3S 0.00000 0.00001 -0.16978 -0.00008 -0.00004 37 3PX 0.11222 -0.08446 0.00198 -0.39547 1.85166 38 3PY 0.08439 0.11213 0.05180 1.85036 0.39507 39 3PZ -0.00337 -0.00415 1.36177 -0.06986 -0.01772 40 4XX 0.00295 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0.00000 0.00000 0.00020 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 -0.00001 0.00061 0.00000 49 2PY 0.00001 0.00002 0.00000 0.00000 0.00058 50 2PZ -0.00049 0.00740 0.00000 0.00000 0.00004 51 3S -0.00169 0.00845 0.00000 0.00000 0.00002 52 3PX 0.00000 0.00000 0.00000 0.00078 0.00000 53 3PY 0.00000 0.00003 0.00000 0.00000 0.00075 54 3PZ -0.00331 0.00910 0.00000 0.00000 0.00002 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00002 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50020 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60292 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13192 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20249 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12939 54 3PZ 0.00000 0.00000 0.00000 0.25333 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00004 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00076 57 4ZZ 0.00007 0.00051 58 4XY 0.00000 0.00000 0.00044 59 4XZ 0.00000 0.00000 0.00000 0.00132 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00371 5 3PZ 0.00082 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00310 9 3PY 0.00157 10 3PZ 0.00095 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00289 14 3PY 0.00178 15 3PZ 0.00095 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00419 19 3PY 0.01341 20 3PZ 0.00638 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01058 24 3PY 0.00672 25 3PZ 0.00667 26 6 H 1S 0.50803 27 2S 0.16573 28 3PX 0.01134 29 3PY 0.00597 30 3PZ 0.00667 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60191 35 2PZ 0.31571 36 3S 0.33513 37 3PX 0.25532 38 3PY 0.25502 39 3PZ 0.04303 40 4XX 0.01262 41 4YY 0.01285 42 4ZZ 0.00899 43 4XY 0.00930 44 4XZ 0.00309 45 4YZ 0.00262 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80894 50 2PZ 0.92286 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43277 54 3PZ 0.57267 55 4XX -0.01099 56 4YY -0.01053 57 4ZZ -0.01307 58 4XY 0.00416 59 4XZ 0.00856 60 4YZ 0.00764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766717 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766726 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020039 0.766716 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021358 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021358 -0.021358 0.418973 7 B 0.417340 0.417339 0.417343 -0.017536 -0.017535 -0.017535 8 N -0.027545 -0.027546 -0.027546 0.338484 0.338483 0.338484 7 8 1 H 0.417340 -0.027545 2 H 0.417339 -0.027546 3 H 0.417343 -0.027546 4 H -0.017536 0.338484 5 H -0.017535 0.338483 6 H -0.017535 0.338484 7 B 3.582072 0.182856 8 N 0.182856 6.475922 Mulliken charges: 1 1 H -0.116960 2 H -0.116965 3 H -0.116960 4 H 0.302276 5 H 0.302275 6 H 0.302272 7 B 0.035655 8 N -0.591593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315230 8 N 0.315230 APT charges: 1 1 H -0.235410 2 H -0.235404 3 H -0.235393 4 H 0.180584 5 H 0.180590 6 H 0.180589 7 B 0.527760 8 N -0.363316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178447 8 N 0.178447 Electronic spatial extent (au): = 117.9533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0081 Y= -0.2119 Z= -5.5611 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5759 ZZ= -16.1075 XY= 0.0000 XZ= -0.0007 YZ= -0.0203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1770 ZZ= -0.3546 XY= 0.0000 XZ= -0.0007 YZ= -0.0203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1974 YYY= -2.4971 ZZZ= -18.3888 XYY= -0.2443 XXY= 1.2649 XXZ= -8.1631 XZZ= -0.0033 YZZ= -0.0854 YYZ= -8.0340 XYZ= 0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2971 YYYY= -34.2835 ZZZZ= -106.6179 XXXY= -0.0098 XXXZ= -0.1670 YYYX= 0.0122 YYYZ= -0.6097 ZZZX= -0.0521 ZZZY= -1.3720 XXYY= -11.5083 XXZZ= -23.4465 YYZZ= -23.5824 XXYZ= -1.2336 YYXZ= 0.0967 ZZXY= -0.0071 N-N= 4.043498699892D+01 E-N=-2.729565406450D+02 KE= 8.236638440764D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547840 1.347935 6 O -0.503768 1.216544 7 O -0.346818 1.213965 8 O -0.266990 0.723205 9 O -0.266989 0.723205 10 V 0.028116 1.063503 11 V 0.105802 1.056159 12 V 0.105802 1.056160 13 V 0.185680 1.078858 14 V 0.220634 0.666553 15 V 0.220635 0.666554 16 V 0.249557 1.207391 17 V 0.455004 1.389707 18 V 0.455005 1.389703 19 V 0.478558 1.641491 20 V 0.652937 1.724208 21 V 0.652939 1.724197 22 V 0.668619 2.060982 23 V 0.788717 2.228211 24 V 0.801330 2.818004 25 V 0.801332 2.818015 26 V 0.887373 2.302773 27 V 0.956545 2.076313 28 V 0.956547 2.076315 29 V 0.999421 2.325138 30 V 1.184978 2.115827 31 V 1.184981 2.115830 32 V 1.441475 2.589146 33 V 1.549008 2.505684 34 V 1.549009 2.505685 35 V 1.660682 2.851515 36 V 1.760702 2.729963 37 V 1.760703 2.729965 38 V 2.005152 2.906545 39 V 2.086577 2.772312 40 V 2.180917 3.442019 41 V 2.180921 3.442025 42 V 2.270284 3.109384 43 V 2.270284 3.109381 44 V 2.294350 3.614710 45 V 2.443093 3.301691 46 V 2.443095 3.301692 47 V 2.447990 3.174358 48 V 2.691518 3.490050 49 V 2.691519 3.490049 50 V 2.724470 3.721898 51 V 2.906414 3.974053 52 V 2.906417 3.974057 53 V 3.040190 4.391619 54 V 3.163382 5.630174 55 V 3.218765 4.592791 56 V 3.218766 4.592791 57 V 3.401667 5.212712 58 V 3.401673 5.212729 59 V 3.637073 7.738854 60 V 4.113342 9.217328 Total kinetic energy from orbitals= 8.236638440764D+01 Exact polarizability: 24.111 0.000 24.108 -0.002 -0.044 22.956 Approx polarizability: 31.244 0.000 31.237 -0.007 -0.186 26.350 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3NH3 frequency Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00002 2.33300 4 H 1 py Ryd( 2p) 0.00029 2.91399 5 H 1 pz Ryd( 2p) 0.00007 2.32457 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00023 2.78380 9 H 2 py Ryd( 2p) 0.00007 2.44525 10 H 2 pz Ryd( 2p) 0.00009 2.34251 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00021 2.73623 14 H 3 py Ryd( 2p) 0.00009 2.49257 15 H 3 pz Ryd( 2p) 0.00009 2.34276 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29943 19 H 4 py Ryd( 2p) 0.00057 2.92998 20 H 4 pz Ryd( 2p) 0.00030 2.35813 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00046 2.73421 24 H 5 py Ryd( 2p) 0.00032 2.46925 25 H 5 pz Ryd( 2p) 0.00031 2.38409 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00049 2.78520 29 H 6 py Ryd( 2p) 0.00029 2.41861 30 H 6 pz Ryd( 2p) 0.00031 2.38375 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80500 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44953 37 B 7 py Val( 2p) 0.95313 0.11547 38 B 7 py Ryd( 3p) 0.00097 0.44957 39 B 7 pz Val( 2p) 0.40606 0.09578 40 B 7 pz Ryd( 3p) 0.00133 0.48326 41 B 7 dxy Ryd( 3d) 0.00091 1.97182 42 B 7 dxz Ryd( 3d) 0.00009 1.71605 43 B 7 dyz Ryd( 3d) 0.00007 1.69261 44 B 7 dx2y2 Ryd( 3d) 0.00094 1.99602 45 B 7 dz2 Ryd( 3d) 0.00142 1.93772 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39022 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44456 -0.27999 53 N 8 py Ryd( 3p) 0.00047 0.76253 54 N 8 pz Val( 2p) 1.62684 -0.30115 55 N 8 pz Ryd( 3p) 0.00337 0.79990 56 N 8 dxy Ryd( 3d) 0.00025 2.36579 57 N 8 dxz Ryd( 3d) 0.00115 2.18428 58 N 8 dyz Ryd( 3d) 0.00107 2.14204 59 N 8 dx2y2 Ryd( 3d) 0.00033 2.40819 60 N 8 dz2 Ryd( 3d) 0.00004 2.30007 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * 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( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 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 0.03581 ( 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. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0008 -0.0165 -0.0074 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0402 -0.0003 0.8231 -0.0064 0.1948 0.0157 0.0025 0.0001 0.0020 -0.0253 -0.0159 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0144 0.0071 -0.0083 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7255 0.0062 -0.3641 0.0038 0.2411 0.0153 0.0204 -0.0044 -0.0023 0.0148 -0.0156 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0136 0.0085 -0.0083 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.6863 -0.0058 -0.4332 0.0044 0.2417 0.0153 -0.0229 0.0042 -0.0028 0.0106 -0.0156 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0015 -0.0313 -0.0037 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0404 0.0007 0.8276 0.0147 0.3121 0.0040 -0.0012 -0.0009 -0.0192 0.0120 0.0033 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0262 0.0167 -0.0055 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6864 0.0123 -0.4287 -0.0077 0.3591 0.0048 0.0097 -0.0171 0.0107 -0.0051 0.0014 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0277 -0.0141 0.0054 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7253 0.0130 0.3596 0.0065 -0.3585 -0.0048 0.0085 -0.0180 -0.0089 0.0069 -0.0014 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0013 0.0000 -0.0349 -0.0010 -0.9169 -0.0261 0.0000 0.0001 0.0033 -0.0001 0.0506 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0012 -0.0001 0.0306 -0.0017 0.8023 -0.0434 0.0000 0.0000 -0.0002 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0015 0.0290 -0.1396 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) H 1 s( 0.11%)p99.99( 99.89%) 13. (0.00001) RY*( 4) H 1 s( 1.96%)p50.11( 98.04%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0307 -0.0210 -0.1377 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 17. (0.00001) RY*( 4) H 2 s( 1.90%)p51.50( 98.10%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0287 -0.0239 -0.1377 19. (0.00001) RY*( 2) H 3 s( 0.10%)p99.99( 99.90%) 20. (0.00001) RY*( 3) H 3 s( 0.06%)p99.99( 99.94%) 21. (0.00001) RY*( 4) H 3 s( 1.90%)p51.50( 98.10%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0016 0.0302 -0.2955 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9988 -0.0489 0.0003 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0053 -0.1022 0.9494 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0345 -0.0337 -0.2931 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.5418 0.8399 -0.0330 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1149 0.1111 0.9414 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0373 -0.0302 -0.2931 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4571 0.8888 -0.0333 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1245 0.0993 0.9415 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0023 0.0000 -0.0013 0.1162 -0.2483 0.0011 0.0179 0.0006 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0133 0.9607 -0.0005 -0.0366 -0.0186 0.0000 -0.2381 0.1347 0.0159 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0001 -0.0014 0.0018 -0.0367 0.0470 -0.9653 0.0000 0.0005 0.0141 -0.0003 0.2144 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.57%)d62.83( 98.43%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.08%)d15.45( 93.92%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.80%)d16.23( 94.20%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.84%)d53.42( 98.16%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.83( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 -0.0001 -0.0009 -0.0013 -0.0233 -0.0349 -0.6128 0.0000 -0.0004 -0.0100 0.0002 -0.1532 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 -0.0002 -0.0004 0.0000 -0.0001 -0.1811 0.9811 -0.0078 -0.0290 -0.0020 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0004 0.0257 0.0559 -0.0010 -0.0020 0.0323 0.0060 0.9623 -0.2552 -0.0639 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.58%)d52.75( 97.57%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0008 0.0165 0.0074 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0402 0.0003 -0.8231 0.0064 -0.1948 -0.0157 -0.0025 -0.0001 -0.0020 0.0253 0.0159 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0144 -0.0071 0.0083 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7255 -0.0062 0.3641 -0.0038 -0.2411 -0.0153 -0.0204 0.0044 0.0023 -0.0148 0.0156 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0136 -0.0085 0.0083 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.6863 0.0058 0.4332 -0.0044 -0.2417 -0.0153 0.0229 -0.0042 0.0028 -0.0106 0.0156 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0015 -0.0313 -0.0037 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0404 0.0007 0.8276 0.0147 0.3121 0.0040 -0.0012 -0.0009 -0.0192 0.0120 0.0033 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0262 0.0167 -0.0055 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6864 0.0123 -0.4287 -0.0077 0.3591 0.0048 0.0097 -0.0171 0.0107 -0.0051 0.0014 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0277 -0.0141 0.0054 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7253 0.0130 0.3596 0.0065 -0.3585 -0.0048 0.0085 -0.0180 -0.0089 0.0069 -0.0014 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0013 0.0000 -0.0349 -0.0010 -0.9169 -0.0261 0.0000 0.0001 0.0033 -0.0001 0.0506 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0012 -0.0001 0.0306 -0.0017 0.8023 -0.0434 0.0000 0.0000 -0.0002 0.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 102.4 267.2 -- -- -- 75.6 87.2 2.0 2. BD ( 1) H 2 - B 7 105.7 26.7 -- -- -- 72.3 206.6 2.0 3. BD ( 1) H 3 - B 7 105.7 147.7 -- -- -- 72.3 327.8 2.0 4. BD ( 1) H 4 - N 8 71.2 87.2 -- -- -- 110.5 267.2 1.7 5. BD ( 1) H 5 - N 8 67.9 327.9 -- -- -- 113.8 148.0 1.7 6. BD ( 1) H 6 - N 8 67.9 206.4 -- -- -- 113.8 26.4 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33300 12. RY*( 3) H 1 0.00000 2.91584 13. RY*( 4) H 1 0.00001 2.29027 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.78585 16. RY*( 3) H 2 0.00001 2.44576 17. RY*( 4) H 2 0.00001 2.30750 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.73808 20. RY*( 3) H 3 0.00001 2.49329 21. RY*( 4) H 3 0.00001 2.30773 22. RY*( 1) H 4 0.00119 0.71998 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71997 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15139 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54823 35. RY*( 2) B 7 0.00100 0.54824 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.94301 40. RY*( 7) B 7 0.00000 1.63988 41. RY*( 8) B 7 0.00000 1.63055 42. RY*( 9) B 7 0.00000 1.95297 43. RY*( 10) B 7 0.00000 1.83495 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28893 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82320 49. RY*( 6) N 8 0.00000 2.25282 50. RY*( 7) N 8 0.00000 0.76440 51. RY*( 8) N 8 0.00000 0.76638 52. RY*( 9) N 8 0.00000 2.25093 53. RY*( 10) N 8 0.00000 2.29883 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03581 ( 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 --- -0.0017 -0.0015 -0.0008 17.5817 27.9112 40.2360 Low frequencies --- 266.5197 632.3594 639.4724 Diagonal vibrational polarizability: 2.5462260 2.5490111 5.0151955 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 -- 266.5169 632.3591 639.4723 Red. masses -- 1.0078 4.9945 1.0451 Frc consts -- 0.0422 1.1767 0.2518 IR Inten -- 0.0000 13.9822 3.5411 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.02 0.00 0.00 0.04 0.29 0.14 0.03 -0.20 2 1 0.17 -0.32 0.01 -0.03 0.00 0.29 0.10 0.06 0.46 3 1 0.20 0.31 -0.01 0.03 -0.01 0.29 0.12 0.07 -0.26 4 1 -0.45 0.02 0.00 0.00 -0.01 -0.36 0.19 0.06 -0.26 5 1 0.24 0.38 -0.02 0.00 -0.02 -0.36 0.18 0.08 -0.33 6 1 0.20 -0.40 0.01 0.00 -0.02 -0.36 0.16 0.09 0.58 7 5 0.00 0.00 0.00 0.00 0.02 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.01 -0.36 -0.04 -0.02 0.00 4 5 6 A A A Frequencies -- 640.8678 1069.1929 1069.8187 Red. masses -- 1.0452 1.3343 1.3351 Frc consts -- 0.2529 0.8987 0.9003 IR Inten -- 3.5403 40.4982 40.6003 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.08 0.41 0.16 0.00 -0.19 0.05 -0.02 0.60 2 1 0.06 -0.14 -0.03 0.05 0.01 0.62 0.07 -0.16 -0.13 3 1 0.03 -0.14 -0.38 0.09 0.07 -0.42 -0.04 -0.13 -0.46 4 1 0.09 -0.14 0.53 -0.12 -0.01 0.14 -0.04 0.05 -0.43 5 1 0.06 -0.20 -0.48 -0.09 -0.04 0.30 0.00 0.11 0.33 6 1 0.09 -0.19 -0.03 -0.07 -0.02 -0.44 -0.04 0.12 0.09 7 5 -0.01 0.03 0.00 -0.13 -0.04 0.00 -0.04 0.13 0.00 8 7 -0.02 0.04 0.00 0.10 0.03 0.00 0.03 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.8693 1203.5328 1203.9850 Red. masses -- 1.1452 1.0607 1.0611 Frc consts -- 0.9666 0.9052 0.9062 IR Inten -- 108.7534 3.4700 3.6703 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.15 0.55 0.56 0.05 -0.19 0.50 -0.12 0.23 2 1 0.16 0.10 0.55 0.29 -0.66 -0.06 -0.21 0.14 -0.25 3 1 -0.16 0.09 0.54 -0.20 -0.05 0.28 0.37 0.64 0.06 4 1 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.02 7 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1330.1015 1676.2978 1676.5991 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2292 1.7474 1.7482 IR Inten -- 113.6862 27.5248 27.5491 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 4 1 -0.01 -0.19 0.54 0.56 0.06 -0.19 0.49 -0.13 0.22 5 1 -0.18 0.13 0.53 -0.20 -0.04 0.28 0.37 0.63 0.03 6 1 0.19 0.12 0.53 0.28 -0.66 -0.07 -0.23 0.13 -0.28 7 5 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.04 0.04 0.00 -0.04 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.4193 2530.3521 2530.4886 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6743 4.2162 4.2164 IR Inten -- 67.2579 231.3667 231.3125 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.56 0.13 0.00 0.22 0.05 0.04 0.76 0.18 2 1 -0.50 -0.25 0.16 0.67 0.34 -0.22 0.17 0.07 -0.05 3 1 0.47 -0.30 0.16 0.45 -0.30 0.16 -0.48 0.29 -0.17 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.02 0.00 0.02 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.5090 3579.3112 3579.3925 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2433 8.2438 IR Inten -- 2.5095 27.9238 27.9223 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.03 0.55 0.16 0.03 0.70 0.23 -0.03 -0.33 -0.11 5 1 0.46 -0.29 0.19 -0.06 0.02 -0.02 0.64 -0.40 0.30 6 1 -0.49 -0.24 0.19 0.56 0.27 -0.24 0.38 0.20 -0.17 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.04 -0.07 0.00 -0.07 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56479 103.13218 103.13225 X 0.00145 0.00000 1.00000 Y 0.03807 0.99928 -0.00006 Z 0.99927 -0.03807 -0.00145 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46862 17.49930 17.49929 Zero-point vibrational energy 183974.2 (Joules/Mol) 43.97089 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.46 909.82 920.06 922.06 1538.33 (Kelvin) 1539.23 1722.03 1731.61 1732.26 1913.72 2411.82 2412.25 3554.38 3640.61 3640.80 4981.77 5149.82 5149.94 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073911 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.001 59.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.602 6.039 3.087 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.376889D-21 -21.423786 -49.330091 Total V=0 0.641301D+11 10.807062 24.884180 Vib (Bot) 0.957355D-32 -32.018927 -73.726304 Vib (Bot) 1 0.726419D+00 -0.138813 -0.319629 Vib (V=0) 0.162900D+01 0.211921 0.487967 Vib (V=0) 1 0.138186D+01 0.140465 0.323433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037428 0.000112648 -0.000001893 2 1 0.000043716 -0.000055365 -0.000100924 3 1 0.000043431 -0.000054835 0.000096387 4 1 -0.000054957 -0.000102340 -0.000000664 5 1 -0.000053489 0.000051565 -0.000086484 6 1 -0.000057821 0.000045924 0.000091639 7 5 -0.000026552 -0.000001564 0.000008025 8 7 0.000068243 0.000003968 -0.000006084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112648 RMS 0.000060987 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 0.01760 0.01768 0.04248 0.05835 Eigenvalues --- 0.05837 0.08908 0.08909 0.12364 0.14023 Eigenvalues --- 0.14028 0.19821 0.30439 0.50809 0.50814 Eigenvalues --- 0.61185 0.94692 0.94699 Angle between quadratic step and forces= 56.70 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000003 0.000005 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00045 0.00046 -2.34612 Y1 -2.21271 0.00011 0.00000 0.00048 0.00047 -2.21224 Z1 -0.02389 0.00000 0.00000 -0.00051 -0.00050 -0.02439 X2 -2.34656 0.00004 0.00000 0.00054 0.00055 -2.34601 Y2 1.08567 -0.00006 0.00000 -0.00063 -0.00063 1.08504 Z2 1.92820 -0.00010 0.00000 -0.00021 -0.00020 1.92800 X3 -2.34657 0.00004 0.00000 0.00063 0.00063 -2.34594 Y3 1.12705 -0.00005 0.00000 0.00016 0.00015 1.12720 Z3 -1.90432 0.00010 0.00000 0.00065 0.00066 -1.90366 X4 2.07263 -0.00005 0.00000 -0.00065 -0.00064 2.07199 Y4 1.79658 -0.00010 0.00000 -0.00012 -0.00012 1.79645 Z4 0.01939 0.00000 0.00000 -0.00058 -0.00058 0.01881 X5 2.07266 -0.00005 0.00000 -0.00052 -0.00051 2.07215 Y5 -0.91507 0.00005 0.00000 0.00060 0.00060 -0.91448 Z5 1.54618 -0.00009 0.00000 0.00015 0.00015 1.54633 X6 2.07265 -0.00006 0.00000 -0.00065 -0.00064 2.07201 Y6 -0.88149 0.00005 0.00000 -0.00044 -0.00044 -0.88192 Z6 -1.56557 0.00009 0.00000 0.00042 0.00042 -1.56515 X7 -1.77029 -0.00003 0.00000 0.00039 0.00040 -1.76990 Y7 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 Z7 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 X8 1.38189 0.00007 0.00000 -0.00026 -0.00025 1.38164 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-1.773715D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|6-31G(d,p)|B1H6N1|XC201 7|08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||BH3NH3 frequency||0,1|H,-1.241757,-1.170915,-0.01264|H,-1.241748, 0.574513,1.020362|H,-1.24175,0.596407,-1.007721|H,1.096789,0.950708,0. 01026|H,1.096802,-0.484235,0.818201|H,1.0968,-0.466463,-0.828462|B,-0. 936799,-0.000001,0.|N,0.731265,-0.000001,0.||Version=EM64W-G09RevD.01| State=1-A|HF=-83.2246906|RMSD=6.614e-009|RMSF=6.099e-005|ZeroPoint=0.0 700721|Thermal=0.0739106|Dipole=2.189498,0.0000012,-0.0000073|DipoleDe riv=-0.1965068,0.0138066,0.0001702,-0.088067,-0.405112,-0.0032526,-0.0 009353,-0.003272,-0.1046109,-0.1964444,-0.0068142,-0.0121035,0.0431922 ,-0.1769459,-0.128489,0.0766862,-0.1284849,-0.332823,-0.1964497,-0.007 0844,0.0119093,0.0448199,-0.1825341,0.131742,-0.0757471,0.1317421,-0.3 271955,0.1660489,-0.0605426,-0.0006481,-0.0372525,0.1719042,-0.0003441 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0896,-0.00000515,0.71363650||-0.00003743,-0.00011265,0.00000189,-0.000 04372,0.00005537,0.00010092,-0.00004343,0.00005483,-0.00009639,0.00005 496,0.00010234,0.00000066,0.00005349,-0.00005156,0.00008648,0.00005782 ,-0.00004592,-0.00009164,0.00002655,0.00000156,-0.00000802,-0.00006824 ,-0.00000397,0.00000608|||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA 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 Wed May 08 17:54:52 2019.