Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6140. 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 03-May-2018 ****************************************** %chk=H:\year 2\Year 2 Labs\computational\inorganic\gm_bh3nh3_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; -------------- gm_bh3nh3_freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00124 H -1.09679 -0.47645 -0.82276 H -1.0968 -0.47431 0.824 H 1.24175 -1.17099 0.00153 H 1.24175 0.58416 -1.01487 H 1.24175 0.58682 1.01334 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 -0.001238 2 1 0 -1.096793 -0.476453 -0.822762 3 1 0 -1.096795 -0.474309 0.824000 4 1 0 1.241745 -1.170986 0.001532 5 1 0 1.241752 0.584164 -1.014867 6 1 0 1.241753 0.586817 1.013335 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646764 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574996 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 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 0.107540 -0.785509 -1.215864 2 1 0 -0.900193 0.502380 -1.021844 3 1 0 0.731290 0.726191 -1.022138 4 1 0 -0.134478 0.982155 1.389399 5 1 0 -0.902719 -0.879700 1.150816 6 1 0 1.106668 -0.604061 1.150456 7 7 0 -0.013637 0.098466 -0.724479 8 5 0 0.017470 -0.126143 0.928105 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684804 17.4992529 17.4992496 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 40.4349534623 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) = -83.2246901025 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 1.24D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.35D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.86D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.26D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.18567 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 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 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 -- 4.11334 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 0.00022 0.00012 0.13830 -0.25981 -0.08711 2 2S -0.00040 0.00134 0.01201 -0.14657 -0.04914 3 3PX 0.00001 -0.00001 -0.00239 -0.00276 0.01180 4 3PY -0.00007 0.00010 0.01741 -0.00840 -0.00107 5 3PZ -0.00004 0.00024 0.00774 -0.00735 -0.00247 6 2 H 1S 0.00022 0.00012 0.13830 0.20535 -0.18145 7 2S -0.00040 0.00134 0.01201 0.11584 -0.10236 8 3PX -0.00007 0.00013 0.01718 0.00963 -0.00236 9 3PY 0.00003 -0.00008 -0.00760 0.00412 0.01127 10 3PZ -0.00003 0.00022 0.00397 0.00533 -0.00280 11 3 H 1S 0.00022 0.00012 0.13830 0.05446 0.26856 12 2S -0.00040 0.00134 0.01201 0.03073 0.15150 13 3PX 0.00006 -0.00010 -0.01450 -0.00875 -0.00565 14 3PY 0.00005 -0.00011 -0.01194 0.00802 -0.00833 15 3PZ -0.00003 0.00022 0.00398 0.00257 0.00544 16 4 H 1S 0.00004 -0.00063 0.00783 0.01914 0.00642 17 2S 0.00008 0.00507 0.00792 0.01834 0.00615 18 3PX 0.00000 0.00004 0.00017 -0.00024 0.00087 19 3PY -0.00002 -0.00028 -0.00120 -0.00038 0.00000 20 3PZ 0.00002 -0.00013 -0.00101 -0.00062 -0.00021 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00401 -0.01978 22 2S 0.00008 0.00507 0.00792 -0.00384 -0.01896 23 3PX 0.00001 0.00023 0.00104 -0.00061 -0.00022 24 3PY 0.00001 0.00019 0.00093 0.00063 -0.00049 25 3PZ 0.00002 -0.00007 -0.00073 0.00022 0.00053 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01513 0.01337 27 2S 0.00008 0.00507 0.00792 -0.01449 0.01281 28 3PX -0.00001 -0.00028 -0.00126 0.00054 -0.00002 29 3PY 0.00000 0.00012 0.00061 0.00037 0.00079 30 3PZ 0.00002 -0.00007 -0.00073 0.00049 -0.00029 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX -0.00002 -0.00001 -0.00119 -0.21900 0.44363 34 2PY 0.00011 0.00005 0.00861 0.43911 0.21816 35 2PZ -0.00084 -0.00035 -0.06335 0.06381 0.02130 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00001 0.00003 -0.00039 -0.11202 0.22691 38 3PY -0.00004 -0.00023 0.00281 0.22460 0.11159 39 3PZ 0.00033 0.00169 -0.02066 0.03264 0.01090 40 4XX -0.00828 -0.00020 -0.00880 0.01268 0.00010 41 4YY -0.00828 -0.00020 -0.00878 -0.00816 0.00141 42 4ZZ -0.00846 -0.00057 -0.00784 -0.00452 -0.00151 43 4XY 0.00000 0.00000 0.00000 -0.00220 0.01639 44 4XZ 0.00000 -0.00001 0.00002 0.00812 -0.01538 45 4YZ 0.00003 0.00006 -0.00015 -0.01866 -0.00874 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 -0.00003 -0.00077 -0.02098 0.04251 49 2PY 0.00003 0.00020 0.00559 0.04208 0.02090 50 2PZ -0.00021 -0.00144 -0.04113 0.00611 0.00204 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00002 0.00017 0.00080 -0.00162 53 3PY -0.00003 -0.00018 -0.00126 -0.00160 -0.00080 54 3PZ 0.00024 0.00132 0.00925 -0.00023 -0.00008 55 4XX 0.00000 -0.00921 -0.00342 -0.00068 -0.00025 56 4YY 0.00001 -0.00921 -0.00312 0.00228 0.00079 57 4ZZ 0.00045 -0.00924 0.01313 -0.00160 -0.00053 58 4XY 0.00000 0.00000 -0.00005 -0.00051 -0.00008 59 4XZ 0.00001 0.00000 0.00036 0.00321 -0.00661 60 4YZ -0.00007 0.00000 -0.00260 -0.00617 -0.00312 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 0.05902 -0.03011 -0.06482 2 2S -0.03295 -0.06123 0.06211 -0.03169 -0.84306 3 3PX 0.00098 0.00058 0.00061 0.00161 -0.00156 4 3PY -0.00711 -0.00422 0.00134 -0.00042 0.01136 5 3PZ 0.00729 0.00946 -0.00186 0.00095 0.00401 6 2 H 1S -0.06601 -0.04112 -0.05558 -0.03605 -0.06482 7 2S -0.03296 -0.06123 -0.05849 -0.03794 -0.84305 8 3PX -0.00551 -0.00253 -0.00117 0.00002 0.01106 9 3PY 0.00118 -0.00024 -0.00077 0.00138 -0.00477 10 3PZ 0.00853 0.01006 0.00183 0.00143 0.00158 11 3 H 1S -0.06601 -0.04112 -0.00343 0.06616 -0.06482 12 2S -0.03296 -0.06123 -0.00361 0.06963 -0.84307 13 3PX 0.00499 0.00251 0.00110 -0.00085 -0.00937 14 3PY 0.00262 0.00045 -0.00133 -0.00043 -0.00757 15 3PZ 0.00853 0.01006 -0.00008 -0.00232 0.00159 16 4 H 1S 0.10019 -0.13724 0.24217 -0.12356 0.01760 17 2S 0.07595 -0.14668 0.28336 -0.14457 -0.10498 18 3PX 0.00093 -0.00082 -0.00185 -0.00509 0.00031 19 3PY -0.00678 0.00596 -0.00462 0.00153 -0.00226 20 3PZ -0.00392 0.00017 -0.00504 0.00257 0.00433 21 5 H 1S 0.10019 -0.13724 -0.01408 0.27150 0.01760 22 2S 0.07595 -0.14668 -0.01648 0.31768 -0.10496 23 3PX 0.00573 -0.00475 -0.00354 0.00415 0.00140 24 3PY 0.00485 -0.00356 0.00402 0.00428 0.00040 25 3PZ -0.00243 -0.00105 0.00087 -0.00449 0.00467 26 6 H 1S 0.10019 -0.13724 -0.22809 -0.14795 0.01760 27 2S 0.07595 -0.14668 -0.26687 -0.17311 -0.10497 28 3PX -0.00683 0.00553 0.00553 0.00114 -0.00146 29 3PY 0.00313 -0.00215 0.00040 -0.00567 0.00000 30 3PZ -0.00243 -0.00105 0.00414 0.00193 0.00467 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 0.00729 0.00709 0.04099 0.05904 -0.00299 34 2PY -0.05267 -0.05118 -0.05841 0.04077 0.02161 35 2PZ 0.38751 0.37654 -0.00871 0.00443 -0.15903 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00460 0.00477 0.01330 0.01915 -0.00562 38 3PY -0.03319 -0.03448 -0.01895 0.01322 0.04057 39 3PZ 0.24422 0.25366 -0.00283 0.00144 -0.29853 40 4XX -0.00143 0.00033 -0.00572 0.00069 -0.04113 41 4YY -0.00136 0.00014 0.00233 0.00104 -0.04091 42 4ZZ 0.00283 -0.01034 0.00339 -0.00172 -0.02877 43 4XY -0.00001 0.00003 0.00271 0.00780 -0.00004 44 4XZ 0.00009 -0.00023 -0.00864 -0.01211 0.00027 45 4YZ -0.00067 0.00168 0.01332 -0.00907 -0.00194 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.00138 -0.00438 -0.21344 -0.30746 0.00220 49 2PY 0.00997 0.03164 0.30418 -0.21231 -0.01590 50 2PZ -0.07339 -0.23276 0.04536 -0.02307 0.11702 51 3S 0.15366 -0.13997 -0.00001 0.00001 0.21155 52 3PX -0.00024 -0.00093 -0.08968 -0.12917 0.00417 53 3PY 0.00171 0.00673 0.12780 -0.08920 -0.03011 54 3PZ -0.01260 -0.04950 0.01906 -0.00969 0.22161 55 4XX -0.00312 -0.01770 -0.02067 0.00405 -0.00123 56 4YY -0.00288 -0.01682 0.01909 -0.00324 -0.00131 57 4ZZ 0.01003 0.03072 0.00158 -0.00081 -0.00561 58 4XY -0.00004 -0.00014 0.00530 0.02414 0.00001 59 4XZ 0.00029 0.00105 -0.00226 -0.00175 -0.00009 60 4YZ -0.00206 -0.00760 0.00779 -0.00438 0.00069 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 -0.11056 -0.08386 0.04232 -0.05437 0.00185 2 2S -1.25237 -0.94986 0.43323 -0.10324 0.00351 3 3PX -0.00530 0.00613 0.00035 0.00016 -0.00142 4 3PY 0.00233 0.00316 -0.00255 -0.00152 -0.00014 5 3PZ 0.00501 0.00380 0.00367 0.01843 -0.00063 6 2 H 1S -0.01734 0.13768 0.04232 0.02879 0.04616 7 2S -0.19641 1.55952 0.43322 0.05469 0.08766 8 3PX -0.00252 -0.00474 -0.00182 -0.00021 -0.00136 9 3PY -0.00775 0.00154 0.00023 0.00262 0.00173 10 3PZ -0.00028 -0.00543 0.00409 -0.00951 -0.01556 11 3 H 1S 0.12790 -0.05382 0.04232 0.02559 -0.04802 12 2S 1.44879 -0.60965 0.43320 0.04860 -0.09118 13 3PX 0.00521 0.00323 0.00170 -0.00056 -0.00080 14 3PY 0.00083 -0.00728 0.00071 0.00244 -0.00220 15 3PZ -0.00530 0.00119 0.00409 -0.00843 0.01618 16 4 H 1S 0.00581 0.00441 -0.04528 0.10412 -0.00354 17 2S -0.02172 -0.01647 -0.31453 1.89332 -0.06443 18 3PX 0.00130 -0.00169 0.00077 0.00058 0.01708 19 3PY 0.00012 -0.00028 -0.00561 0.00010 0.00234 20 3PZ 0.00287 0.00218 0.01256 0.00018 -0.00001 21 5 H 1S -0.00672 0.00283 -0.04527 -0.04900 0.09195 22 2S 0.02512 -0.01057 -0.31436 -0.89088 1.67192 23 3PX -0.00027 -0.00131 0.00334 0.00933 0.00494 24 3PY 0.00133 0.00127 0.00060 -0.01188 -0.00638 25 3PZ -0.00315 0.00160 0.01336 -0.00187 -0.00081 26 6 H 1S 0.00091 -0.00724 -0.04528 -0.05514 -0.08840 27 2S -0.00341 0.02705 -0.31441 -1.00250 -1.60745 28 3PX 0.00087 -0.00034 -0.00337 -0.00556 0.00342 29 3PY 0.00188 0.00088 -0.00032 -0.01341 0.00841 30 3PZ 0.00069 -0.00346 0.01336 -0.00181 0.00093 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 -0.20380 0.36109 0.00623 -0.00095 -0.00557 34 2PY -0.35837 -0.20107 -0.04495 0.00552 -0.00096 35 2PZ -0.04487 -0.03412 0.33074 0.00078 -0.00003 36 3S 0.00001 -0.00001 0.17940 0.00002 0.00001 37 3PX -0.49083 0.86964 0.01496 -0.03260 -0.19096 38 3PY -0.86311 -0.48426 -0.10802 0.18916 -0.03278 39 3PZ -0.10807 -0.08219 0.79467 0.02636 -0.00087 40 4XX 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0.00122 59 4XZ 0.00000 0.00000 0.00000 0.00013 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00432 4 3PY 0.01225 5 3PZ 0.00740 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01202 9 3PY 0.00573 10 3PZ 0.00621 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00976 14 3PY 0.00800 15 3PZ 0.00622 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00112 19 3PY 0.00323 20 3PZ 0.00127 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00264 24 3PY 0.00221 25 3PZ 0.00076 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00331 29 3PY 0.00155 30 3PZ 0.00076 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80882 34 2PY 0.81085 35 2PZ 0.92092 36 3S 0.84750 37 3PX 0.43261 38 3PY 0.43511 39 3PZ 0.57028 40 4XX -0.01090 41 4YY -0.01218 42 4ZZ -0.01278 43 4XY 0.00599 44 4XZ 0.00654 45 4YZ 0.00909 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60223 49 2PY 0.59712 50 2PZ 0.32060 51 3S 0.33515 52 3PX 0.25525 53 3PY 0.25148 54 3PZ 0.04666 55 4XX 0.01266 56 4YY 0.01110 57 4ZZ 0.00853 58 4XY 0.01031 59 4XZ 0.00199 60 4YZ 0.00487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418968 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766717 -0.020038 -0.020036 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020039 6 H -0.001439 0.003400 -0.001439 -0.020036 -0.020039 0.766706 7 N 0.338483 0.338484 0.338483 -0.027544 -0.027547 -0.027547 8 B -0.017535 -0.017535 -0.017535 0.417339 0.417343 0.417345 7 8 1 H 0.338483 -0.017535 2 H 0.338484 -0.017535 3 H 0.338483 -0.017535 4 H -0.027544 0.417339 5 H -0.027547 0.417343 6 H -0.027547 0.417345 7 N 6.475921 0.182853 8 B 0.182853 3.582092 Mulliken charges: 1 1 H 0.302273 2 H 0.302276 3 H 0.302273 4 H -0.116960 5 H -0.116955 6 H -0.116952 7 N -0.591588 8 B 0.035633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180583 2 H 0.180595 3 H 0.180581 4 H -0.235381 5 H -0.235416 6 H -0.235378 7 N -0.363350 8 B 0.527766 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178410 8 B -0.178410 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1038 Y= 0.7494 Z= -5.5135 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5848 ZZ= -16.0984 XY= 0.0013 XZ= -0.0098 YZ= 0.0711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1680 ZZ= -0.3456 XY= 0.0013 XZ= -0.0098 YZ= 0.0711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0807 YYY= 1.8424 ZZZ= -18.3354 XYY= 0.4740 XXY= 2.5391 XXZ= -7.8228 XZZ= -0.0387 YZZ= 0.2789 YYZ= -8.1314 XYZ= 0.0427 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2983 YYYY= -35.9882 ZZZZ= -105.3789 XXXY= 0.0096 XXXZ= -0.3697 YYYX= 0.2282 YYYZ= 5.4905 ZZZX= -0.6736 ZZZY= 4.8652 XXYY= -11.4749 XXZZ= -23.5078 YYZZ= -23.3212 XXYZ= 0.9191 YYXZ= -0.5181 ZZXY= -0.0255 N-N= 4.043495346228D+01 E-N=-2.729564763960D+02 KE= 8.236638258293D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347936 5 O -0.547839 1.347937 6 O -0.503767 1.216538 7 O -0.346818 1.213972 8 O -0.266991 0.723204 9 O -0.266990 0.723205 10 V 0.028115 1.063501 11 V 0.105802 1.056157 12 V 0.105803 1.056160 13 V 0.185675 1.078835 14 V 0.220631 0.666549 15 V 0.220635 0.666551 16 V 0.249556 1.207398 17 V 0.455002 1.389710 18 V 0.455003 1.389705 19 V 0.478553 1.641501 20 V 0.652939 1.724202 21 V 0.652940 1.724202 22 V 0.668618 2.060971 23 V 0.788714 2.228184 24 V 0.801331 2.818011 25 V 0.801333 2.818009 26 V 0.887371 2.302801 27 V 0.956545 2.076315 28 V 0.956546 2.076315 29 V 0.999416 2.325144 30 V 1.184979 2.115827 31 V 1.184980 2.115828 32 V 1.441474 2.589151 33 V 1.549008 2.505685 34 V 1.549009 2.505685 35 V 1.660681 2.851513 36 V 1.760699 2.729961 37 V 1.760702 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442019 41 V 2.180919 3.442019 42 V 2.270285 3.109384 43 V 2.270286 3.109386 44 V 2.294349 3.614708 45 V 2.443093 3.301696 46 V 2.443096 3.301692 47 V 2.447986 3.174355 48 V 2.691516 3.490047 49 V 2.691517 3.490049 50 V 2.724466 3.721892 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391619 54 V 3.163383 5.630174 55 V 3.218764 4.592787 56 V 3.218767 4.592798 57 V 3.401668 5.212720 58 V 3.401669 5.212719 59 V 3.637071 7.738851 60 V 4.113343 9.217327 Total kinetic energy from orbitals= 8.236638258293D+01 Exact polarizability: 24.110 0.003 24.089 -0.022 0.154 22.975 Approx polarizability: 31.242 0.012 31.155 -0.091 0.654 26.433 ******************************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: gm_bh3nh3_freq Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00023 2.30796 4 H 1 py Ryd( 2p) 0.00054 2.83224 5 H 1 pz Ryd( 2p) 0.00033 2.44735 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) 0.00052 2.83397 9 H 2 py Ryd( 2p) 0.00028 2.40842 10 H 2 pz Ryd( 2p) 0.00030 2.34516 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00043 2.67667 14 H 3 py Ryd( 2p) 0.00036 2.56560 15 H 3 pz Ryd( 2p) 0.00030 2.34528 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 2.34115 19 H 4 py Ryd( 2p) 0.00024 2.83963 20 H 4 pz Ryd( 2p) 0.00012 2.39076 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) 0.00018 2.68447 24 H 5 py Ryd( 2p) 0.00014 2.57032 25 H 5 pz Ryd( 2p) 0.00006 2.31676 26 H 6 S Val( 1S) 1.05826 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00025 2.82711 29 H 6 py Ryd( 2p) 0.00007 2.42776 30 H 6 pz Ryd( 2p) 0.00006 2.31668 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44436 -0.27997 36 N 7 px Ryd( 3p) 0.00047 0.76249 37 N 7 py Val( 2p) 1.44761 -0.28034 38 N 7 py Ryd( 3p) 0.00052 0.76315 39 N 7 pz Val( 2p) 1.62373 -0.30079 40 N 7 pz Ryd( 3p) 0.00332 0.79926 41 N 7 dxy Ryd( 3d) 0.00043 2.44842 42 N 7 dxz Ryd( 3d) 0.00096 2.09322 43 N 7 dyz Ryd( 3d) 0.00118 2.24471 44 N 7 dx2y2 Ryd( 3d) 0.00018 2.31868 45 N 7 dz2 Ryd( 3d) 0.00010 2.29533 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80499 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95373 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44954 52 B 8 py Val( 2p) 0.94397 0.11514 53 B 8 py Ryd( 3p) 0.00098 0.45014 54 B 8 pz Val( 2p) 0.41540 0.09612 55 B 8 pz Ryd( 3p) 0.00132 0.48267 56 B 8 dxy Ryd( 3d) 0.00095 2.01641 57 B 8 dxz Ryd( 3d) 0.00005 1.66680 58 B 8 dyz Ryd( 3d) 0.00021 1.76146 59 B 8 dx2y2 Ryd( 3d) 0.00087 1.94236 60 B 8 dz2 Ryd( 3d) 0.00136 1.92719 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 1.05826 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 0.0041 -0.0300 -0.0090 ( 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 -0.1035 -0.0019 0.7547 0.0137 0.4512 0.0065 0.0023 0.0029 -0.0209 0.0082 -0.0028 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 -0.0289 0.0123 -0.0027 ( 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 0.7615 0.0136 -0.3507 -0.0061 0.2847 0.0035 0.0105 -0.0169 0.0076 -0.0074 0.0044 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 -0.0246 -0.0196 0.0027 ( 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 0.6388 0.0115 0.5428 0.0095 -0.2850 -0.0035 0.0128 -0.0142 -0.0119 0.0009 -0.0044 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 0.0020 -0.0148 -0.0101 ( 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 -0.1056 0.0012 0.7706 -0.0089 0.3348 0.0144 -0.0065 -0.0015 0.0108 -0.0234 -0.0139 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 0.0127 0.0109 -0.0068 ( 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 -0.6410 0.0058 -0.5270 0.0022 0.1686 0.0158 0.0248 -0.0004 0.0000 0.0061 -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 -0.0151 0.0071 -0.0068 ( 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 0.7593 -0.0062 -0.3349 0.0005 0.1683 0.0158 -0.0180 0.0004 0.0001 0.0181 -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 0.0150 -0.0008 -0.1081 0.0058 0.7955 -0.0430 0.0000 -0.0001 0.0006 0.0000 -0.0023 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0171 -0.0005 0.1235 0.0035 -0.9090 -0.0259 -0.0002 0.0016 -0.0117 -0.0008 0.0493 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0111 0.0803 -0.2858 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9907 0.1359 -0.0002 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0363 -0.2631 0.9172 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 0.0329 0.0241 -0.2942 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3788 0.9180 0.1176 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1105 -0.0755 0.9454 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 -0.0383 0.0144 -0.2942 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6119 0.7821 0.1179 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1272 -0.0430 0.9454 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 -0.0072 0.0523 -0.1325 23. (0.00001) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 24. (0.00001) RY*( 3) H 4 s( 0.29%)p99.99( 99.71%) 25. (0.00001) RY*( 4) H 4 s( 1.77%)p55.51( 98.23%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 -0.0022 -0.1395 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%)p50.25( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0292 0.0058 -0.1395 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%)p50.22( 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 -0.0007 -0.0114 0.0047 0.0826 -0.0346 -0.6076 0.0007 -0.0049 0.0355 0.0024 -0.1492 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 0.0003 0.0007 -0.0004 -0.0009 -0.3322 0.9349 0.0068 0.1044 -0.0290 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 -0.0003 -0.0006 0.0255 0.0554 0.0035 0.0076 -0.0652 -0.0151 0.9666 -0.0717 0.2288 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.01%)p 1.00( 99.61%)d 0.00( 0.38%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.35( 0.64%)d52.81( 97.51%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9613 0.0000 0.0037 -0.0002 -0.0176 0.1483 -0.2246 0.0030 -0.0544 0.0079 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 -0.0013 0.0132 0.9527 0.0018 0.1295 0.0451 0.0043 -0.2512 0.0830 -0.0583 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0009 -0.0180 -0.0063 0.1301 0.0466 -0.9571 -0.0009 0.0069 -0.0496 -0.0033 0.2089 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( 2.61%)d37.35( 97.39%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 4.95%)d19.20( 95.05%) 51. (0.00000) RY*( 8) B 8 s( 0.03%)p99.99( 6.66%)d99.99( 93.31%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.01%)d97.77( 98.99%) 53. (0.00000) RY*(10) B 8 s( 0.71%)p 7.23( 5.13%)d99.99( 94.16%) 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 0.0041 -0.0300 -0.0090 ( 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 -0.1035 -0.0019 0.7547 0.0137 0.4512 0.0065 0.0023 0.0029 -0.0209 0.0082 -0.0028 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 -0.0289 0.0123 -0.0027 ( 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 0.7615 0.0136 -0.3507 -0.0061 0.2847 0.0035 0.0105 -0.0169 0.0076 -0.0074 0.0044 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 -0.0246 -0.0196 0.0027 ( 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 0.6388 0.0115 0.5428 0.0095 -0.2850 -0.0035 0.0128 -0.0142 -0.0119 0.0009 -0.0044 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 -0.0020 0.0148 0.0101 ( 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 0.1056 -0.0012 -0.7706 0.0089 -0.3348 -0.0144 0.0065 0.0015 -0.0108 0.0234 0.0139 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 -0.0127 -0.0109 0.0068 ( 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 0.6410 -0.0058 0.5270 -0.0022 -0.1686 -0.0158 -0.0248 0.0004 0.0000 -0.0061 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 0.0151 -0.0071 0.0068 ( 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 -0.7593 0.0062 0.3349 -0.0005 -0.1683 -0.0158 0.0180 -0.0004 -0.0001 -0.0181 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 -0.0150 0.0008 0.1081 -0.0058 -0.7955 0.0430 0.0000 0.0001 -0.0006 0.0000 0.0023 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0171 0.0005 -0.1235 -0.0035 0.9090 0.0259 0.0002 -0.0016 0.0117 0.0008 -0.0493 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 61.2 97.8 -- -- -- 120.5 277.8 1.7 2. BD ( 1) H 2 - N 7 73.0 335.5 -- -- -- 108.7 155.3 1.7 3. BD ( 1) H 3 - N 7 73.0 220.1 -- -- -- 108.7 40.3 1.7 4. BD ( 1) H 4 - B 8 112.4 277.8 -- -- -- 65.6 97.8 2.0 5. BD ( 1) H 5 - B 8 100.6 39.3 -- -- -- 77.4 219.6 2.0 6. BD ( 1) H 6 - B 8 100.6 156.3 -- -- -- 77.4 336.1 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 0.51 1.22 0.022 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71998 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15138 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 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15137 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.34119 24. RY*( 3) H 4 0.00001 2.84311 25. RY*( 4) H 4 0.00001 2.35480 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.68596 28. RY*( 3) H 5 0.00001 2.56976 29. RY*( 4) H 5 0.00001 2.28339 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.82876 32. RY*( 3) H 6 0.00001 2.42704 33. RY*( 4) H 6 0.00001 2.28330 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28890 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82259 39. RY*( 6) N 7 0.00000 2.25267 40. RY*( 7) N 7 0.00000 0.76440 41. RY*( 8) N 7 0.00000 0.76628 42. RY*( 9) N 7 0.00000 2.25242 43. RY*( 10) N 7 0.00000 2.29822 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54823 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 3.51456 49. RY*( 6) B 8 0.00000 1.97036 50. RY*( 7) B 8 0.00000 1.60928 51. RY*( 8) B 8 0.00000 1.68226 52. RY*( 9) B 8 0.00000 1.91309 53. RY*( 10) B 8 0.00000 1.82635 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 --- -0.0013 -0.0007 0.0008 19.2562 23.4440 39.9371 Low frequencies --- 266.6701 632.2705 639.4988 Diagonal vibrational polarizability: 2.5477267 2.5905377 4.9772482 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 -- 266.6688 632.2703 639.4987 Red. masses -- 1.0078 4.9972 1.0452 Frc consts -- 0.0422 1.1770 0.2518 IR Inten -- 0.0000 14.0119 3.5495 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.06 0.00 0.00 0.05 -0.36 0.13 0.19 -0.37 2 1 0.17 0.41 0.05 0.00 0.05 -0.36 0.12 0.19 -0.16 3 1 0.27 -0.35 -0.05 -0.01 0.05 -0.35 0.12 0.06 0.59 4 1 -0.36 -0.05 0.00 0.00 -0.01 0.29 0.10 0.13 -0.29 5 1 0.22 -0.28 -0.04 -0.02 -0.06 0.29 0.07 0.03 0.46 6 1 0.14 0.33 0.04 0.04 -0.05 0.28 0.08 0.14 -0.13 7 7 0.00 0.00 0.00 -0.01 0.05 -0.36 -0.03 -0.04 0.00 8 5 0.00 0.00 0.00 0.01 -0.06 0.47 -0.02 -0.02 0.00 4 5 6 A A A Frequencies -- 640.0394 1069.4133 1069.5828 Red. masses -- 1.0452 1.3346 1.3345 Frc consts -- 0.2523 0.8993 0.8995 IR Inten -- 3.5494 40.5174 40.5171 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.17 -0.42 -0.11 -0.06 0.16 -0.06 0.11 -0.40 2 1 -0.12 0.05 0.57 -0.07 -0.11 0.26 -0.01 0.04 0.36 3 1 -0.16 0.16 -0.09 -0.07 0.03 -0.44 -0.07 0.10 0.08 4 1 -0.12 0.11 -0.33 0.15 0.07 -0.23 0.08 -0.11 0.57 5 1 -0.11 0.12 -0.07 0.06 -0.08 0.62 0.10 -0.12 -0.11 6 1 -0.07 0.02 0.44 0.07 0.17 -0.37 -0.02 -0.04 -0.50 7 7 0.04 -0.03 -0.01 0.09 0.05 0.01 0.05 -0.09 -0.01 8 5 0.02 -0.02 0.00 -0.12 -0.07 -0.01 -0.07 0.12 0.02 7 8 9 A A A Frequencies -- 1196.6813 1203.6967 1203.8675 Red. masses -- 1.1452 1.0608 1.0610 Frc consts -- 0.9663 0.9055 0.9060 IR Inten -- 108.9905 3.5071 3.5079 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 -0.01 3 1 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 4 1 -0.02 0.25 -0.52 0.59 0.18 -0.15 0.46 -0.07 0.21 5 1 -0.14 -0.04 -0.56 0.38 -0.55 -0.19 -0.29 0.20 -0.23 6 1 0.15 0.01 -0.55 -0.15 -0.06 0.29 0.27 0.69 0.12 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 0.03 0.00 -0.03 -0.06 -0.01 10 11 12 A A A Frequencies -- 1329.6165 1676.1593 1676.4972 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2283 1.7472 1.7480 IR Inten -- 113.5761 27.5361 27.5574 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.28 0.50 0.72 0.13 -0.05 0.16 -0.16 0.26 2 1 -0.19 0.01 0.54 -0.03 0.25 0.31 0.31 0.64 -0.01 3 1 0.18 0.06 0.54 0.20 -0.42 -0.28 -0.43 0.41 -0.12 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 7 7 0.00 0.02 -0.11 -0.06 0.00 0.00 0.00 -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 -- 2470.3738 2530.3047 2530.4687 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2159 4.2164 IR Inten -- 67.2380 231.3365 231.3376 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 -0.07 0.53 0.22 -0.10 0.72 0.31 0.01 -0.15 -0.06 5 1 -0.44 -0.36 0.11 0.41 0.33 -0.11 0.45 0.39 -0.12 6 1 0.52 -0.23 0.11 -0.24 0.09 -0.05 0.69 -0.31 0.15 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 -0.01 -0.10 -0.01 -0.10 0.01 0.00 16 17 18 A A A Frequencies -- 3462.4517 3579.2918 3579.3895 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2434 8.2438 IR Inten -- 2.5103 27.9201 27.9234 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.51 0.25 -0.09 0.61 0.33 0.03 -0.36 -0.19 2 1 0.51 -0.23 0.14 -0.01 -0.01 0.00 0.71 -0.32 0.23 3 1 -0.43 -0.36 0.14 0.52 0.43 -0.20 0.29 0.26 -0.11 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 0.01 -0.04 -0.03 -0.07 -0.01 -0.07 0.03 0.01 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56484 103.13247 103.13249 X 0.01865 0.00000 0.99983 Y -0.13465 0.99089 0.00251 Z 0.99072 0.13468 -0.01848 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46848 17.49925 17.49925 Zero-point vibrational energy 183963.4 (Joules/Mol) 43.96830 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.68 909.69 920.09 920.87 1538.65 (Kelvin) 1538.89 1721.76 1731.85 1732.09 1913.02 2411.62 2412.10 3554.31 3640.54 3640.78 4981.69 5149.80 5149.94 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.003 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.041 3.087 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.378518D-21 -21.421913 -49.325778 Total V=0 0.641260D+11 10.807034 24.884116 Vib (Bot) 0.961490D-32 -32.017055 -73.721995 Vib (Bot) 1 0.725949D+00 -0.139094 -0.320275 Vib (V=0) 0.162889D+01 0.211892 0.487900 Vib (V=0) 1 0.138148D+01 0.140344 0.323154 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 0.000043969 -0.000104936 -0.000008296 2 1 0.000057929 0.000047468 0.000086531 3 1 0.000053593 0.000047506 -0.000091001 4 1 -0.000030035 0.000113737 0.000008398 5 1 -0.000040305 -0.000055616 0.000100293 6 1 -0.000043721 -0.000052052 -0.000097477 7 7 -0.000055614 0.000008324 0.000013548 8 5 0.000014184 -0.000004433 -0.000011997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113737 RMS 0.000059874 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 0.01761 0.01764 0.04247 0.05835 Eigenvalues --- 0.05836 0.08908 0.08910 0.12360 0.14021 Eigenvalues --- 0.14029 0.19812 0.30430 0.50808 0.50814 Eigenvalues --- 0.61175 0.94695 0.94698 Angle between quadratic step and forces= 46.44 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000008 0.000005 -0.000002 0.000004 -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 0.00041 0.00041 -2.07224 Y1 1.79667 -0.00010 0.00000 -0.00016 -0.00015 1.79652 Z1 -0.00234 -0.00001 0.00000 0.00011 0.00012 -0.00222 X2 -2.07264 0.00006 0.00000 0.00072 0.00070 -2.07194 Y2 -0.90037 0.00005 0.00000 0.00024 0.00025 -0.90011 Z2 -1.55479 0.00009 0.00000 0.00007 0.00008 -1.55471 X3 -2.07264 0.00005 0.00000 0.00056 0.00056 -2.07209 Y3 -0.89631 0.00005 0.00000 -0.00008 -0.00006 -0.89637 Z3 1.55713 -0.00009 0.00000 -0.00023 -0.00022 1.55691 X4 2.34656 -0.00003 0.00000 -0.00046 -0.00047 2.34608 Y4 -2.21284 0.00011 0.00000 0.00046 0.00046 -2.21238 Z4 0.00290 0.00001 0.00000 0.00017 0.00016 0.00306 X5 2.34657 -0.00004 0.00000 -0.00053 -0.00055 2.34603 Y5 1.10391 -0.00006 0.00000 -0.00035 -0.00035 1.10356 Z5 -1.91782 0.00010 0.00000 0.00036 0.00036 -1.91746 X6 2.34657 -0.00004 0.00000 -0.00049 -0.00048 2.34609 Y6 1.10892 -0.00005 0.00000 -0.00020 -0.00020 1.10872 Z6 1.91493 -0.00010 0.00000 -0.00051 -0.00052 1.91441 X7 -1.38189 -0.00006 0.00000 0.00028 0.00027 -1.38162 Y7 0.00000 0.00001 0.00000 0.00006 0.00008 0.00008 Z7 0.00000 0.00001 0.00000 0.00005 0.00006 0.00006 X8 1.77030 0.00001 0.00000 -0.00043 -0.00044 1.76986 Y8 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 Z8 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.735886D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RB3LYP|6-31G(d,p)|B1H6N1|GM1616|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |gm_bh3nh3_freq||0,1|H,-1.096802,0.950757,-0.001238|H,-1.096793,-0.476 453,-0.822762|H,-1.096795,-0.474309,0.824|H,1.241745,-1.170986,0.00153 2|H,1.241752,0.584164,-1.014867|H,1.241753,0.586817,1.013335|N,-0.7312 67,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09RevD.01|State= 1-A|HF=-83.2246901|RMSD=3.913e-009|RMSF=5.987e-005|ZeroPoint=0.0700679 |Thermal=0.0739068|Dipole=-2.1894878,-0.0000022,0.0000069|DipoleDeriv= 0.1660298,0.0606034,-0.0000666,0.0372162,0.1719085,0.0000385,-0.000059 1,0.0000599,0.2038115,0.1660578,-0.0303539,-0.0523982,-0.0186521,0.195 798,-0.0138297,-0.0322304,-0.0138373,0.179928,0.1660289,-0.0302083,0.0 524982,-0.0185847,0.1958602,0.0137997,0.0322762,0.0137831,0.1798548,-0 .1964555,-0.0138151,0.0000805,0.0880194,-0.4051396,0.0003752,-0.000100 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6,-0.00001874,0.39527219||-0.00004397,0.00010494,0.00000830,-0.0000579 3,-0.00004747,-0.00008653,-0.00005359,-0.00004751,0.00009100,0.0000300 4,-0.00011374,-0.00000840,0.00004030,0.00005562,-0.00010029,0.00004372 ,0.00005205,0.00009748,0.00005561,-0.00000832,-0.00001355,-0.00001418, 0.00000443,0.00001200|||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 13:58:15 2018.