Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3428. 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 15-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ly617\Desktop\2ndYrLab\NH3BH3\LY_NH3BH3_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.24176 1.17006 -0.04656 H 1.24175 -0.54471 1.03658 H 1.24175 -0.62535 -0.99002 H -1.09679 -0.95001 0.0378 H -1.0968 0.50774 0.80383 H -1.0968 0.44227 -0.84163 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 1.241757 1.170057 -0.046556 2 1 0 1.241748 -0.544712 1.036578 3 1 0 1.241750 -0.625350 -0.990020 4 1 0 -1.096789 -0.950011 0.037797 5 1 0 -1.096802 0.507735 0.803830 6 1 0 -1.096800 0.442266 -0.841628 7 7 0 -0.731265 0.000001 0.000000 8 5 0 0.936799 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 2.028202 0.000000 4 H 3.157626 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646760 7 N 2.294344 2.294338 2.294339 1.018607 1.018604 8 B 1.210040 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 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 0.146691 1.256887 1.145372 2 1 0 -1.068590 -0.361238 1.280923 3 1 0 0.945251 -0.602083 1.287300 4 1 0 -0.119655 -1.027491 -1.018254 5 1 0 -0.768036 0.481863 -1.133508 6 1 0 0.867064 0.286317 -1.128331 7 7 0 -0.004584 -0.057627 -0.728977 8 5 0 0.005873 0.073826 0.933867 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686234 17.4993001 17.4992926 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 40.4349882489 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) = -83.2246894339 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 7.77D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47856 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 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27029 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 -0.00302 0.01996 2 2S 0.00008 0.00507 0.00792 -0.00289 0.01913 3 3PX 0.00000 -0.00004 -0.00016 0.00090 0.00008 4 3PY -0.00001 -0.00030 -0.00139 -0.00003 -0.00050 5 3PZ 0.00002 -0.00007 -0.00072 0.00009 -0.00055 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01577 -0.01260 7 2S 0.00008 0.00507 0.00792 -0.01512 -0.01207 8 3PX 0.00001 0.00027 0.00123 -0.00009 -0.00053 9 3PY 0.00001 0.00011 0.00046 -0.00062 0.00057 10 3PZ 0.00002 -0.00010 -0.00088 0.00052 0.00033 11 3 H 1S 0.00004 -0.00063 0.00783 0.01879 -0.00736 12 2S 0.00008 0.00507 0.00792 0.01801 -0.00706 13 3PX -0.00001 -0.00024 -0.00108 -0.00014 0.00064 14 3PY 0.00001 0.00017 0.00074 0.00047 0.00060 15 3PZ 0.00002 -0.00011 -0.00089 -0.00059 0.00017 16 4 H 1S 0.00022 0.00012 0.13830 0.04101 -0.27094 17 2S -0.00040 0.00134 0.01201 0.02314 -0.15285 18 3PX -0.00001 0.00002 0.00222 0.01212 0.00067 19 3PY -0.00008 0.00015 0.01869 0.00003 -0.00988 20 3PZ -0.00003 0.00022 0.00381 0.00090 -0.00571 21 5 H 1S 0.00022 0.00012 0.13830 -0.25515 0.09995 22 2S -0.00040 0.00134 0.01201 -0.14394 0.05639 23 3PX -0.00006 0.00011 0.01481 -0.00435 0.00954 24 3PY 0.00004 -0.00006 -0.01062 0.00827 0.00719 25 3PZ -0.00003 0.00023 0.00604 -0.00674 0.00176 26 6 H 1S 0.00022 0.00012 0.13830 0.21414 0.17099 27 2S -0.00040 0.00134 0.01201 0.12080 0.09646 28 3PX 0.00007 -0.00012 -0.01694 -0.00370 -0.00909 29 3PY 0.00003 -0.00003 -0.00682 -0.00942 0.00675 30 3PZ -0.00003 0.00023 0.00594 0.00590 0.00362 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX -0.00001 0.00000 -0.00040 0.47701 0.13157 34 2PY -0.00007 -0.00003 -0.00504 -0.13140 0.47547 35 2PZ -0.00085 -0.00036 -0.06374 0.00739 -0.03843 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00001 -0.00013 0.24399 0.06730 38 3PY 0.00003 0.00013 -0.00164 -0.06721 0.24320 39 3PZ 0.00033 0.00170 -0.02079 0.00378 -0.01966 40 4XX -0.00828 -0.00020 -0.00880 0.00088 0.01232 41 4YY -0.00828 -0.00020 -0.00879 -0.00039 -0.01485 42 4ZZ -0.00847 -0.00058 -0.00782 -0.00050 0.00253 43 4XY 0.00000 0.00000 0.00000 0.01280 -0.00178 44 4XZ 0.00000 0.00000 0.00001 -0.01983 -0.00514 45 4YZ -0.00002 -0.00003 0.00009 0.00514 -0.01738 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 -0.00001 48 2PX 0.00000 -0.00001 -0.00026 0.04571 0.01261 49 2PY -0.00002 -0.00011 -0.00327 -0.01259 0.04556 50 2PZ -0.00021 -0.00145 -0.04139 0.00071 -0.00368 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00006 -0.00174 -0.00048 53 3PY 0.00002 0.00011 0.00074 0.00048 -0.00174 54 3PZ 0.00024 0.00133 0.00931 -0.00003 0.00014 55 4XX 0.00000 -0.00921 -0.00343 -0.00015 -0.00080 56 4YY 0.00000 -0.00921 -0.00332 0.00033 -0.00018 57 4ZZ 0.00046 -0.00924 0.01333 -0.00019 0.00098 58 4XY 0.00000 0.00000 0.00001 -0.00144 -0.00012 59 4XZ 0.00000 0.00000 0.00012 -0.00694 -0.00193 60 4YZ 0.00004 0.00000 0.00153 0.00192 -0.00702 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 0.27119 -0.01920 0.01760 2 2S 0.07595 -0.14668 0.31731 -0.02247 -0.10496 3 3PX -0.00089 0.00071 -0.00031 0.00542 -0.00017 4 3PY -0.00748 0.00587 -0.00595 -0.00022 -0.00129 5 3PZ -0.00237 -0.00112 -0.00448 0.00033 0.00471 6 2 H 1S 0.10019 -0.13724 -0.15222 -0.22526 0.01760 7 2S 0.07595 -0.14668 -0.17811 -0.26357 -0.10497 8 3PX 0.00671 -0.00551 -0.00463 -0.00303 0.00156 9 3PY 0.00264 -0.00240 0.00311 -0.00427 0.00102 10 3PZ -0.00321 -0.00043 0.00256 0.00447 0.00452 11 3 H 1S 0.10019 -0.13724 -0.11897 0.24446 0.01760 12 2S 0.07595 -0.14668 -0.13920 0.28603 -0.10497 13 3PX -0.00588 0.00479 0.00489 -0.00263 -0.00131 14 3PY 0.00414 -0.00363 0.00260 0.00454 0.00136 15 3PZ -0.00325 -0.00040 0.00194 -0.00481 0.00451 16 4 H 1S -0.06601 -0.04112 0.06609 -0.00468 -0.06483 17 2S -0.03296 -0.06123 0.06955 -0.00493 -0.84307 18 3PX -0.00068 -0.00029 0.00000 -0.00171 0.00143 19 3PY -0.00542 -0.00212 0.00092 0.00014 0.01197 20 3PZ 0.00865 0.01015 -0.00233 0.00016 0.00147 21 5 H 1S -0.06601 -0.04112 -0.02899 0.05957 -0.06482 22 2S -0.03295 -0.06123 -0.03051 0.06269 -0.84305 23 3PX -0.00485 -0.00229 -0.00131 0.00033 0.00955 24 3PY 0.00431 0.00254 -0.00087 -0.00135 -0.00693 25 3PZ 0.00791 0.00980 0.00107 -0.00193 0.00291 26 6 H 1S -0.06601 -0.04112 -0.03710 -0.05489 -0.06482 27 2S -0.03295 -0.06123 -0.03904 -0.05777 -0.84307 28 3PX 0.00568 0.00276 0.00113 0.00047 -0.01093 29 3PY 0.00305 0.00194 -0.00097 0.00139 -0.00448 30 3PZ 0.00794 0.00981 0.00134 0.00177 0.00285 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 0.00245 0.00238 -0.01355 -0.07059 -0.00100 34 2PY 0.03084 0.02995 -0.07037 0.01354 -0.01265 35 2PZ 0.38992 0.37888 0.00565 -0.00063 -0.16001 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00155 0.00161 -0.00440 -0.02290 -0.00188 38 3PY 0.01943 0.02018 -0.02283 0.00439 -0.02376 39 3PZ 0.24574 0.25523 0.00183 -0.00020 -0.30039 40 4XX -0.00143 0.00033 -0.00543 -0.00075 -0.04114 41 4YY -0.00141 0.00027 0.00755 0.00051 -0.04106 42 4ZZ 0.00289 -0.01047 -0.00212 0.00024 -0.02861 43 4XY 0.00000 -0.00001 0.00140 -0.00508 0.00001 44 4XZ 0.00003 -0.00008 0.00293 0.01604 0.00009 45 4YZ 0.00039 -0.00099 0.01488 -0.00301 0.00114 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16416 0.00000 0.00000 0.01916 48 2PX -0.00046 -0.00147 0.07055 0.36764 0.00074 49 2PY -0.00584 -0.01851 0.36646 -0.07051 0.00931 50 2PZ -0.07384 -0.23420 -0.02941 0.00326 0.11774 51 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 52 3PX -0.00008 -0.00031 0.02964 0.15446 0.00140 53 3PY -0.00100 -0.00394 0.15397 -0.02962 0.01762 54 3PZ -0.01268 -0.04981 -0.01236 0.00137 0.22298 55 4XX -0.00312 -0.01772 -0.02069 -0.00343 -0.00123 56 4YY -0.00304 -0.01741 0.02137 0.00334 -0.00126 57 4ZZ 0.01019 0.03133 -0.00068 0.00009 -0.00566 58 4XY 0.00001 0.00003 0.00416 -0.02337 0.00000 59 4XZ 0.00010 0.00036 0.00095 0.00775 -0.00003 60 4YZ 0.00122 0.00448 0.00388 -0.00128 -0.00040 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 0.00313 -0.00659 -0.04527 0.01705 0.10279 2 2S -0.01170 0.02463 -0.31437 0.30996 1.86893 3 3PX 0.00196 0.00085 -0.00038 0.01689 -0.00280 4 3PY 0.00007 -0.00073 -0.00283 -0.00201 0.00039 5 3PZ 0.00152 -0.00319 0.01348 0.00008 0.00016 6 2 H 1S -0.00727 0.00058 -0.04528 0.08049 -0.06615 7 2S 0.02717 -0.00218 -0.31447 1.46357 -1.20287 8 3PX 0.00042 0.00082 0.00367 0.00428 0.00527 9 3PY -0.00028 -0.00196 0.00257 -0.01004 -0.01221 10 3PZ -0.00356 0.00044 0.01303 0.00090 0.00082 11 3 H 1S 0.00414 0.00601 -0.04528 -0.09754 -0.03663 12 2S -0.01547 -0.02244 -0.31441 -1.77347 -0.66604 13 3PX 0.00126 -0.00044 -0.00305 0.00360 -0.00968 14 3PY 0.00143 -0.00095 0.00338 0.00485 -0.01288 15 3PZ 0.00192 0.00303 0.01301 -0.00057 0.00102 16 4 H 1S -0.05953 0.12534 0.04232 -0.00890 -0.05367 17 2S -0.67437 1.41981 0.43320 -0.01689 -0.10194 18 3PX -0.00707 -0.00401 -0.00022 -0.00136 0.00046 19 3PY 0.00303 -0.00413 -0.00172 0.00057 0.00238 20 3PZ 0.00226 -0.00483 0.00414 0.00300 0.01810 21 5 H 1S -0.07878 -0.11423 0.04232 0.05093 0.01913 22 2S -0.89242 -1.29394 0.43322 0.09672 0.03631 23 3PX -0.00190 0.00586 -0.00162 -0.00115 0.00048 24 3PY -0.00668 0.00179 0.00154 -0.00121 0.00076 25 3PZ 0.00380 0.00454 0.00389 -0.01725 -0.00658 26 6 H 1S 0.13832 -0.01111 0.04232 -0.04203 0.03454 27 2S 1.56679 -0.12589 0.43322 -0.07981 0.06559 28 3PX 0.00395 -0.00354 0.00191 -0.00097 0.00007 29 3PY 0.00196 0.00735 0.00112 0.00165 0.00033 30 3PZ -0.00589 -0.00010 0.00390 0.01420 -0.01180 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 -0.39305 -0.13223 0.00209 -0.00543 0.00158 34 2PY -0.13162 0.39190 0.02631 0.00158 0.00541 35 2PZ 0.01288 -0.03015 0.33280 -0.00008 -0.00045 36 3S 0.00000 0.00002 0.17942 0.00001 -0.00001 37 3PX -0.94662 -0.31846 0.00503 -0.18604 0.05415 38 3PY -0.31700 0.94385 0.06322 0.05408 0.18543 39 3PZ 0.03102 -0.07262 0.79962 -0.00309 -0.01502 40 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0.00000 0.00000 0.00113 59 4XZ 0.00000 0.00000 0.00000 0.00023 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58888 3 3PX 0.00111 4 3PY 0.00376 5 3PZ 0.00073 6 2 H 1S 0.52246 7 2S 0.58888 8 3PX 0.00322 9 3PY 0.00139 10 3PZ 0.00099 11 3 H 1S 0.52246 12 2S 0.58888 13 3PX 0.00273 14 3PY 0.00188 15 3PZ 0.00100 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00429 19 3PY 0.01348 20 3PZ 0.00620 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01001 24 3PY 0.00717 25 3PZ 0.00679 26 6 H 1S 0.50803 27 2S 0.16573 28 3PX 0.01180 29 3PY 0.00541 30 3PZ 0.00676 31 7 N 1S 1.99170 32 2S 0.78805 33 2PX 0.80878 34 2PY 0.80949 35 2PZ 0.92232 36 3S 0.84749 37 3PX 0.43257 38 3PY 0.43344 39 3PZ 0.57199 40 4XX -0.01101 41 4YY -0.01007 42 4ZZ -0.01300 43 4XY 0.00378 44 4XZ 0.00898 45 4YZ 0.00708 46 8 B 1S 1.99158 47 2S 0.51484 48 2PX 0.60231 49 2PY 0.60054 50 2PZ 0.31709 51 3S 0.33515 52 3PX 0.25533 53 3PY 0.25402 54 3PZ 0.04405 55 4XX 0.01260 56 4YY 0.01294 57 4ZZ 0.00885 58 4XY 0.00901 59 4XZ 0.00341 60 4YZ 0.00265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766700 -0.020037 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766710 -0.020037 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020037 0.766708 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021358 -0.021358 5 H -0.001439 -0.001439 0.003400 -0.021358 0.418970 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021358 -0.021358 0.418972 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338485 0.338485 8 B 0.417346 0.417343 0.417344 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417346 2 H -0.027546 0.417343 3 H -0.027546 0.417344 4 H 0.338484 -0.017535 5 H 0.338485 -0.017535 6 H 0.338485 -0.017535 7 N 6.475917 0.182849 8 B 0.182849 3.582107 Mulliken charges: 1 1 H -0.116948 2 H -0.116954 3 H -0.116953 4 H 0.302274 5 H 0.302274 6 H 0.302271 7 N -0.591581 8 B 0.035616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315239 8 B -0.315239 APT charges: 1 1 H -0.235393 2 H -0.235392 3 H -0.235384 4 H 0.180594 5 H 0.180592 6 H 0.180597 7 N -0.363308 8 B 0.527695 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178475 8 B -0.178475 Electronic spatial extent (au): = 117.9533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0349 Y= -0.4386 Z= -5.5477 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5784 ZZ= -16.1049 XY= -0.0003 XZ= -0.0033 YZ= -0.0419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1744 ZZ= -0.3521 XY= -0.0003 XZ= -0.0033 YZ= -0.0419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4033 YYY= -3.3910 ZZZ= -18.3721 XYY= -0.6044 XXY= 0.8476 XXZ= -8.2041 XZZ= -0.0158 YZZ= -0.1841 YYZ= -7.9263 XYZ= 0.0374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3060 YYYY= -34.5173 ZZZZ= -106.2722 XXXY= -0.0533 XXXZ= -0.4986 YYYX= 0.0512 YYYZ= -2.1381 ZZZX= -0.2230 ZZZY= -2.8259 XXYY= -11.6197 XXZZ= -23.3293 YYZZ= -23.6395 XXYZ= -1.6756 YYXZ= 0.1935 ZZXY= -0.0397 N-N= 4.043498824894D+01 E-N=-2.729565491473D+02 KE= 8.236638827115D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799454 3 O -0.947389 1.854136 4 O -0.547839 1.347938 5 O -0.547839 1.347936 6 O -0.503767 1.216541 7 O -0.346819 1.213973 8 O -0.266991 0.723204 9 O -0.266990 0.723204 10 V 0.028115 1.063501 11 V 0.105802 1.056157 12 V 0.105803 1.056161 13 V 0.185678 1.078848 14 V 0.220631 0.666547 15 V 0.220632 0.666547 16 V 0.249557 1.207391 17 V 0.455001 1.389710 18 V 0.455002 1.389711 19 V 0.478555 1.641494 20 V 0.652940 1.724201 21 V 0.652941 1.724203 22 V 0.668619 2.060962 23 V 0.788715 2.228188 24 V 0.801331 2.818008 25 V 0.801332 2.818014 26 V 0.887370 2.302811 27 V 0.956545 2.076313 28 V 0.956546 2.076314 29 V 0.999419 2.325144 30 V 1.184979 2.115825 31 V 1.184980 2.115830 32 V 1.441477 2.589149 33 V 1.549008 2.505684 34 V 1.549008 2.505687 35 V 1.660682 2.851517 36 V 1.760702 2.729963 37 V 1.760703 2.729964 38 V 2.005153 2.906545 39 V 2.086577 2.772312 40 V 2.180917 3.442021 41 V 2.180922 3.442023 42 V 2.270284 3.109379 43 V 2.270286 3.109385 44 V 2.294350 3.614710 45 V 2.443093 3.301693 46 V 2.443095 3.301692 47 V 2.447989 3.174358 48 V 2.691517 3.490051 49 V 2.691518 3.490049 50 V 2.724470 3.721898 51 V 2.906415 3.974053 52 V 2.906418 3.974057 53 V 3.040189 4.391615 54 V 3.163383 5.630176 55 V 3.218765 4.592787 56 V 3.218767 4.592793 57 V 3.401665 5.212715 58 V 3.401672 5.212731 59 V 3.637071 7.738855 60 V 4.113345 9.217330 Total kinetic energy from orbitals= 8.236638827115D+01 Exact polarizability: 24.111 0.000 24.103 -0.008 -0.091 22.961 Approx polarizability: 31.244 -0.002 31.214 -0.031 -0.385 26.373 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05826 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00002 2.33990 4 H 1 py Ryd( 2p) 0.00030 2.91768 5 H 1 pz Ryd( 2p) 0.00006 2.31397 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) 0.00024 2.81314 9 H 2 py Ryd( 2p) 0.00005 2.40947 10 H 2 pz Ryd( 2p) 0.00009 2.34894 11 H 3 S Val( 1S) 1.05826 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00019 2.69995 14 H 3 py Ryd( 2p) 0.00010 2.52064 15 H 3 pz Ryd( 2p) 0.00009 2.35097 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) 0.00023 2.30695 19 H 4 py Ryd( 2p) 0.00057 2.93872 20 H 4 pz Ryd( 2p) 0.00030 2.34187 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) 0.00044 2.69553 24 H 5 py Ryd( 2p) 0.00034 2.49692 25 H 5 pz Ryd( 2p) 0.00031 2.39510 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) 0.00051 2.81635 29 H 6 py Ryd( 2p) 0.00027 2.37888 30 H 6 pz Ryd( 2p) 0.00031 2.39233 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) 1.44430 -0.27996 36 N 7 px Ryd( 3p) 0.00047 0.76248 37 N 7 py Val( 2p) 1.44543 -0.28009 38 N 7 py Ryd( 3p) 0.00048 0.76271 39 N 7 pz Val( 2p) 1.62596 -0.30105 40 N 7 pz Ryd( 3p) 0.00335 0.79972 41 N 7 dxy Ryd( 3d) 0.00022 2.34545 42 N 7 dxz Ryd( 3d) 0.00119 2.20688 43 N 7 dyz Ryd( 3d) 0.00101 2.12406 44 N 7 dx2y2 Ryd( 3d) 0.00037 2.42626 45 N 7 dz2 Ryd( 3d) 0.00006 2.29773 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57322 50 B 8 px Val( 2p) 0.95390 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.95052 0.11538 53 B 8 py Ryd( 3p) 0.00098 0.44973 54 B 8 pz Val( 2p) 0.40869 0.09588 55 B 8 pz Ryd( 3p) 0.00133 0.48309 56 B 8 dxy Ryd( 3d) 0.00090 1.95947 57 B 8 dxz Ryd( 3d) 0.00011 1.72971 58 B 8 dyz Ryd( 3d) 0.00008 1.68529 59 B 8 dx2y2 Ryd( 3d) 0.00095 2.00562 60 B 8 dz2 Ryd( 3d) 0.00140 1.93415 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05826 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05826 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 N 7 -0.96208 1.99973 5.95417 0.00819 7.96208 B 8 -0.17049 1.99948 3.16410 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( 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) 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. (1.99085) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0020 -0.0167 -0.0067 ( 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 0.0982 -0.0007 0.8255 -0.0057 0.1608 0.0160 0.0060 0.0000 -0.0002 -0.0248 -0.0160 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0148 0.0057 -0.0086 ( 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 -0.7487 0.0065 -0.3021 0.0040 0.2553 0.0152 0.0180 -0.0054 -0.0024 0.0176 -0.0154 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0130 0.0090 -0.0087 ( 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 0.6547 -0.0055 -0.4700 0.0054 0.2598 0.0151 -0.0240 0.0049 -0.0038 0.0074 -0.0153 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0037 -0.0312 -0.0024 ( 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 0.0990 0.0018 0.8348 0.0148 0.2779 0.0034 -0.0030 -0.0022 -0.0183 0.0125 0.0047 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0250 0.0183 -0.0062 ( 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 0.6555 0.0117 -0.4607 -0.0084 0.3769 0.0051 0.0097 -0.0167 0.0117 -0.0042 0.0006 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0286 -0.0118 0.0060 ( 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 0.7480 0.0134 0.2929 0.0054 -0.3724 -0.0051 0.0067 -0.0189 -0.0074 0.0083 -0.0008 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 0.0050 -0.0003 0.0633 -0.0034 0.8004 -0.0433 0.0000 0.0000 -0.0003 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0058 -0.0002 -0.0723 -0.0021 -0.9146 -0.0260 0.0000 0.0005 0.0069 -0.0003 0.0502 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. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0032 0.0231 -0.1407 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00002) RY*( 3) H 1 s( 1.87%)p52.59( 98.13%) 13. (0.00000) RY*( 4) H 1 s( 0.20%)p99.99( 99.80%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0324 -0.0244 -0.1367 15. (0.00001) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 16. (0.00001) RY*( 3) H 2 s( 0.06%)p99.99( 99.94%) 17. (0.00001) RY*( 4) H 2 s( 1.88%)p52.20( 98.12%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0266 -0.0314 -0.1365 19. (0.00001) RY*( 2) H 3 s( 0.09%)p99.99( 99.91%) 20. (0.00001) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 21. (0.00001) RY*( 4) H 3 s( 1.87%)p52.33( 98.13%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0031 0.0179 -0.2965 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9929 -0.1187 0.0030 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0104 -0.0626 0.9527 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 0.0314 -0.0480 -0.2915 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5992 0.7978 -0.0667 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1050 0.1572 0.9360 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 -0.0400 -0.0395 -0.2917 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3937 0.9166 -0.0699 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1333 0.1287 0.9367 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 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 -0.0002 -0.0039 -0.0028 -0.0483 -0.0349 -0.6114 -0.0001 -0.0017 -0.0208 0.0008 -0.1521 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0561 0.0001 0.0002 -0.0002 -0.0004 -0.1289 0.9871 -0.0016 -0.0719 -0.0108 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0257 0.0559 -0.0020 -0.0044 0.0835 -0.0095 0.9446 -0.2821 -0.1312 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.31%) 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 0.31( 0.58%)d52.82( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0001 -0.0001 -0.0061 0.0993 -0.2525 0.0029 0.0428 0.0025 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0133 0.9585 -0.0011 -0.0758 -0.0458 0.0030 -0.2310 0.1376 0.0325 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0003 -0.0061 0.0037 -0.0761 0.0468 -0.9630 0.0002 0.0023 0.0292 -0.0011 0.2128 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.34%)d73.42( 98.66%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.33%)d14.81( 93.67%) 51. (0.00000) RY*( 8) B 8 s( 0.01%)p99.99( 5.55%)d99.99( 94.44%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 2.06%)d47.51( 97.94%) 53. (0.00000) RY*(10) B 8 s( 0.73%)p 6.93( 5.08%)d99.99( 94.19%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0020 0.0167 0.0067 ( 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 -0.0982 0.0007 -0.8255 0.0057 -0.1608 -0.0160 -0.0060 0.0000 0.0002 0.0248 0.0160 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0148 -0.0057 0.0086 ( 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 0.7487 -0.0065 0.3021 -0.0040 -0.2553 -0.0152 -0.0180 0.0054 0.0024 -0.0176 0.0154 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0130 -0.0090 0.0087 ( 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 -0.6547 0.0055 0.4700 -0.0054 -0.2598 -0.0151 0.0240 -0.0049 0.0038 -0.0074 0.0153 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0037 -0.0312 -0.0024 ( 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 0.0990 0.0018 0.8348 0.0148 0.2779 0.0034 -0.0030 -0.0022 -0.0183 0.0125 0.0047 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0250 0.0183 -0.0062 ( 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 0.6555 0.0117 -0.4607 -0.0084 0.3769 0.0051 0.0097 -0.0167 0.0117 -0.0042 0.0006 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0286 -0.0118 0.0060 ( 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 0.7480 0.0134 0.2929 0.0054 -0.3724 -0.0051 0.0067 -0.0189 -0.0074 0.0083 -0.0008 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 -0.0050 0.0003 -0.0633 0.0034 -0.8004 0.0433 0.0000 0.0000 0.0003 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0058 0.0002 0.0723 0.0021 0.9146 0.0260 0.0000 -0.0005 -0.0069 0.0003 -0.0502 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 8 100.1 263.2 -- -- -- 77.9 83.2 2.0 2. BD ( 1) H 2 - B 8 106.7 22.0 -- -- -- 71.3 201.9 2.0 3. BD ( 1) H 3 - B 8 107.0 144.3 -- -- -- 71.0 324.4 2.0 4. BD ( 1) H 4 - N 7 73.5 83.2 -- -- -- 108.2 263.2 1.7 5. BD ( 1) H 5 - N 7 66.6 324.8 -- -- -- 115.1 144.9 1.7 6. BD ( 1) H 6 - N 7 66.9 201.5 -- -- -- 114.8 21.4 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 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.022 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - 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 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67477 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(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 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33161 12. RY*( 3) H 1 0.00002 2.31855 13. RY*( 4) H 1 0.00000 2.88894 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.81541 16. RY*( 3) H 2 0.00001 2.40982 17. RY*( 4) H 2 0.00001 2.31386 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.70121 20. RY*( 3) H 3 0.00001 2.52208 21. RY*( 4) H 3 0.00001 2.31581 22. RY*( 1) H 4 0.00119 0.72001 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95479 38. RY*( 5) N 7 0.00000 3.82270 39. RY*( 6) N 7 0.00000 2.25287 40. RY*( 7) N 7 0.00000 0.76437 41. RY*( 8) N 7 0.00000 0.76451 42. RY*( 9) N 7 0.00000 2.25291 43. RY*( 10) N 7 0.00000 2.29924 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51456 49. RY*( 6) B 8 0.00000 1.93305 50. RY*( 7) B 8 0.00000 1.65075 51. RY*( 8) B 8 0.00000 1.62593 52. RY*( 9) B 8 0.00000 1.95953 53. RY*( 10) B 8 0.00000 1.83210 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48687 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41799 58. BD*( 1) H 5 - N 7 0.00812 0.41800 59. BD*( 1) H 6 - N 7 0.00812 0.41800 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- 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 --- 0.0009 0.0012 0.0013 14.2356 21.2737 40.8153 Low frequencies --- 266.3131 632.1811 639.4214 Diagonal vibrational polarizability: 2.5459051 2.5609764 5.0093836 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 -- 266.3120 632.1811 639.4214 Red. masses -- 1.0078 5.0001 1.0452 Frc consts -- 0.0421 1.1774 0.2518 IR Inten -- 0.0000 14.0329 3.5379 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.04 0.00 -0.01 -0.05 -0.29 0.12 0.03 -0.31 2 1 0.14 -0.33 0.02 0.03 -0.01 -0.29 0.09 0.10 0.44 3 1 0.22 0.29 -0.02 -0.03 0.00 -0.28 0.11 0.08 -0.16 4 1 -0.45 0.05 0.00 0.00 0.03 0.35 0.17 0.06 -0.39 5 1 0.27 0.36 -0.03 0.00 0.03 0.37 0.17 0.11 -0.20 6 1 0.18 -0.41 0.03 0.00 0.03 0.35 0.15 0.15 0.57 7 7 0.00 0.00 0.00 0.00 0.03 0.36 -0.04 -0.03 0.00 8 5 0.00 0.00 0.00 0.00 -0.04 -0.48 -0.02 -0.02 0.00 4 5 6 A A A Frequencies -- 640.1232 1069.4059 1069.6109 Red. masses -- 1.0452 1.3344 1.3346 Frc consts -- 0.2523 0.8991 0.8996 IR Inten -- 3.5422 40.4993 40.5290 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.07 -0.35 0.15 -0.02 -0.23 0.06 0.00 0.59 2 1 -0.08 0.12 -0.10 0.05 0.04 0.62 0.06 -0.16 -0.08 3 1 -0.05 0.14 0.43 0.10 0.06 -0.40 -0.04 -0.14 -0.48 4 1 -0.13 0.11 -0.45 -0.12 0.00 0.17 -0.04 0.04 -0.42 5 1 -0.09 0.20 0.54 -0.09 -0.03 0.28 0.01 0.12 0.34 6 1 -0.11 0.17 -0.13 -0.07 -0.04 -0.44 -0.04 0.13 0.05 7 7 0.03 -0.04 0.00 0.10 0.03 0.00 0.03 -0.10 0.01 8 5 0.02 -0.02 0.00 -0.13 -0.03 0.00 -0.03 0.13 -0.01 7 8 9 A A A Frequencies -- 1196.5198 1203.7202 1204.0542 Red. masses -- 1.1450 1.0608 1.0611 Frc consts -- 0.9658 0.9056 0.9063 IR Inten -- 108.7832 3.5321 3.6380 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.12 0.55 -0.54 -0.01 0.19 0.51 -0.15 0.23 2 1 0.16 0.12 0.55 -0.26 0.68 0.01 -0.19 0.11 -0.26 3 1 -0.15 0.13 0.53 0.22 0.05 -0.29 0.40 0.61 0.04 4 1 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 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 -0.02 0.00 0.00 0.00 0.02 7 7 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 -0.01 -0.11 0.04 -0.06 0.01 -0.06 -0.05 0.00 10 11 12 A A A Frequencies -- 1329.5034 1675.9684 1676.5171 Red. masses -- 1.1791 1.0555 1.0555 Frc consts -- 1.2279 1.7469 1.7480 IR Inten -- 113.6003 27.5523 27.5562 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 0.00 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 4 1 -0.02 -0.17 0.55 0.55 0.02 -0.20 0.50 -0.15 0.22 5 1 -0.17 0.17 0.52 -0.22 -0.03 0.28 0.41 0.61 0.02 6 1 0.20 0.13 0.52 0.24 -0.68 -0.03 -0.22 0.12 -0.28 7 7 0.00 -0.01 -0.11 -0.04 0.05 0.00 -0.05 -0.04 0.00 8 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3709 2530.2871 2530.3826 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2159 4.2161 IR Inten -- 67.2028 231.4130 231.3050 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.56 0.10 0.06 0.58 0.11 -0.08 -0.54 -0.10 2 1 -0.51 -0.21 0.17 0.69 0.27 -0.23 0.20 0.10 -0.07 3 1 0.45 -0.32 0.17 0.14 -0.12 0.06 0.61 -0.44 0.24 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 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 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 -0.08 -0.07 0.01 -0.07 0.08 -0.01 16 17 18 A A A Frequencies -- 3462.4041 3579.2903 3579.3274 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2540 8.2434 8.2435 IR Inten -- 2.5087 27.9232 27.9234 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 0.00 0.00 0.00 0.01 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 0.07 0.56 0.14 0.09 0.76 0.22 -0.04 -0.16 -0.05 5 1 0.44 -0.31 0.20 -0.20 0.12 -0.09 0.58 -0.42 0.30 6 1 -0.50 -0.20 0.20 0.48 0.18 -0.21 0.51 0.21 -0.23 7 7 0.00 0.00 -0.04 -0.03 -0.08 0.01 -0.08 0.03 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56479 103.13219 103.13224 X 0.00627 0.00000 0.99998 Y 0.07881 0.99689 -0.00049 Z 0.99687 -0.07881 -0.00625 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 183958.1 (Joules/Mol) 43.96705 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.16 909.57 919.98 920.99 1538.63 (Kelvin) 1538.93 1721.52 1731.88 1732.36 1912.86 2411.34 2412.13 3554.31 3640.51 3640.65 4981.62 5149.79 5149.85 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046570 Sum of electronic and zero-point Energies= -83.154623 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.042 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.379571D-21 -21.420707 -49.323001 Total V=0 0.641693D+11 10.807327 24.884790 Vib (Bot) 0.964167D-32 -32.015848 -73.719214 Vib (Bot) 1 0.727052D+00 -0.138434 -0.318757 Vib (V=0) 0.163000D+01 0.212186 0.488577 Vib (V=0) 1 0.138239D+01 0.140629 0.323811 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 -0.000032603 -0.000108759 0.000006572 2 1 -0.000031759 0.000056873 -0.000095955 3 1 -0.000042675 0.000060147 0.000092925 4 1 0.000045255 0.000101730 -0.000004643 5 1 0.000053429 -0.000057302 -0.000084615 6 1 0.000051307 -0.000051841 0.000088945 7 7 -0.000042057 0.000012323 -0.000000611 8 5 -0.000000897 -0.000013171 -0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108759 RMS 0.000058277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01760 0.01764 0.04248 0.05835 Eigenvalues --- 0.05837 0.08908 0.08910 0.12358 0.14021 Eigenvalues --- 0.14027 0.19805 0.30422 0.50808 0.50810 Eigenvalues --- 0.61164 0.94692 0.94700 Angle between quadratic step and forces= 45.05 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000005 0.000003 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34658 -0.00003 0.00000 -0.00048 -0.00049 2.34609 Y1 2.21109 -0.00011 0.00000 -0.00051 -0.00052 2.21057 Z1 -0.08798 0.00001 0.00000 0.00001 0.00001 -0.08797 X2 2.34656 -0.00003 0.00000 -0.00035 -0.00036 2.34620 Y2 -1.02936 0.00006 0.00000 0.00039 0.00038 -1.02897 Z2 1.95885 -0.00010 0.00000 -0.00037 -0.00037 1.95848 X3 2.34657 -0.00004 0.00000 -0.00062 -0.00063 2.34593 Y3 -1.18174 0.00006 0.00000 0.00023 0.00022 -1.18152 Z3 -1.87087 0.00009 0.00000 0.00041 0.00042 -1.87045 X4 -2.07263 0.00005 0.00000 0.00050 0.00048 -2.07215 Y4 -1.79526 0.00010 0.00000 0.00019 0.00019 -1.79507 Z4 0.07143 0.00000 0.00000 -0.00014 -0.00013 0.07129 X5 -2.07266 0.00005 0.00000 0.00055 0.00054 -2.07212 Y5 0.95948 -0.00006 0.00000 -0.00019 -0.00019 0.95929 Z5 1.51902 -0.00008 0.00000 -0.00010 -0.00010 1.51892 X6 -2.07265 0.00005 0.00000 0.00066 0.00065 -2.07200 Y6 0.83576 -0.00005 0.00000 -0.00004 -0.00004 0.83572 Z6 -1.59045 0.00009 0.00000 0.00015 0.00015 -1.59029 X7 -1.38189 -0.00004 0.00000 0.00032 0.00031 -1.38158 Y7 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 X8 1.77029 0.00000 0.00000 -0.00049 -0.00050 1.76980 Y8 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 Z8 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-1.738335D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|6-31G(d,p)|B1H6N1|LY617 |15-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||NH3BH3 frequency and MOs||0,1|H,1.241757,1.170057,-0.046556|H,1.24 1748,-0.544712,1.036578|H,1.24175,-0.62535,-0.99002|H,-1.096789,-0.950 011,0.037797|H,-1.096802,0.507735,0.80383|H,-1.0968,0.442266,-0.841628 |N,-0.731265,0.000001,0.|B,0.936799,0.000001,0.||Version=EM64W-G09RevD .01|State=1-A|HF=-83.2246894|RMSD=3.398e-009|RMSF=5.828e-005|ZeroPoint =0.070066|Thermal=0.0739053|Dipole=-2.1894878,-0.0000007,-0.0000022|Di poleDeriv=-0.1964189,0.0138776,-0.0005485,-0.0879434,-0.4047049,0.0119 927,0.003526,0.011966,-0.1050564,-0.1964377,-0.0064182,0.0123043,0.040 9605,-0.1696184,0.1238033,-0.0779117,0.1238182,-0.3401201,-0.1964534,- 0.0074027,-0.0117087,0.046999,-0.1902866,-0.1357255,0.0744112,-0.13571 7,-0.3194126,0.166062,-0.0604996,0.0024166,-0.0372266,0.1719607,0.0012 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-0.00005566,-0.00000205,0.39521978||0.00003260,0.00010876,-0.00000657, 0.00003176,-0.00005687,0.00009595,0.00004268,-0.00006015,-0.00009292,- 0.00004526,-0.00010173,0.00000464,-0.00005343,0.00005730,0.00008461,-0 .00005131,0.00005184,-0.00008895,0.00004206,-0.00001232,0.00000061,0.0 0000090,0.00001317,0.00000262|||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 14:40:19 2019.