Entering Link 1 = L1.EXE PID= 2478. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 08-Dec-1995 *********************************************** %chk=631SM Default route: MaxDisk=209715200 ------------------------ # HF/6-31G* OPT=QST3 MP2 ------------------------ 1/5=1,18=20,27=203,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/5=1,27=203/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/5=1,27=203/3(-8); 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; --- BNH --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 B N 1 R2 X 2 1. 1 90. H 2 R3 3 A3 1 180. 0 Variables: R2 1.23955 R3 0.99636 A3 90. --- NHB --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 B N 1 R2 X 2 1. 1 90. H 2 R3 3 A3 1 0. 0 Variables: R2 1.24358 R3 2.41414 A3 90. --- BHN --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 B N 1 R2 X 2 1. 1 90. H 2 R3 3 A3 1 0. 0 Variables: R2 1.241 R3 1.09 A3 140. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Reactant Product Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.241 1.2396 1.2436 estimate D2E/DX2 ! ! R2 R(3,2) 1.09 0.9964 2.4141 estimate D2E/DX2 ! ! R3 R(3,1) 0.9946 2.2359 1.1706 estimate D2E/DX2 ! ! A1 L(1,2,3) 230. 180. 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 180. 180. 180. estimate D2E/DX2 ! ! A3 L(2,1,3) 237.0911 180. 180. estimate D2E/DX2 ! ! A4 L(2,1,3) 180. 180. 180. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.241000 3 1 -0.834988 0.000000 0.540362 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 B 0.000000 2 N 1.241000 0.000000 3 H 0.994583 1.090000 0.000000 Stoichiometry BHN(2) Framework group CS[SG(BHN)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.064230 0.709797 0.000000 2 7 0.064230 -0.531203 0.000000 3 1 -0.770759 0.169436 0.000000 ---------------------------------------------------------- Rotational constants (GHZ): 750.1755063 53.1018187 49.5914456 Isotopes: B-11,N-14,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 6 beta electrons nuclear repulsion energy 20.9831006371 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.486D-03 Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") of initial guess= 0.7610 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 727891. SCF Done: E(UHF) = -79.5255012543 A.U. after 20 cycles Convg = 0.4225D-08 -V/T = 1.9953 S**2 = 0.8140 Annihilation of the first spin contaminant: S**2 before annihilation 0.8140, after 0.7521 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 4 NVA= 25 NVB= 26 Fully direct method. JobTyp=2 Pass 1: I= 3 to 7. JobTyp=3 Pass 1: I= 3 to 6. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1280953702D-01 E2= -0.3285062928D-01 alpha-beta T2 = 0.5765771006D-01 E2= -0.1588004755D+00 beta-beta T2 = 0.8789436260D-02 E2= -0.2508692629D-01 (S**2,0)= 0.81403D+00 (S**2,1)= 0.79397D+00 E(PUHF)= -0.79530398289D+02 E(PMP2)= -0.79746384031D+02 ANorm= 0.1038872795D+01 E2 = -0.2167380310D+00 EUMP2 = -0.79742239285357D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 710719. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.190827716 0.000000000 -0.170261825 2 7 0.014397930 0.000000000 0.058849072 3 1 -0.205225646 0.000000000 0.111412753 ------------------------------------------------------------------- Cartesian Forces: Max 0.205225646 RMS 0.117191764 Internal Forces: Max 0.136236203 RMS 0.071647205 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (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') Beta Orbitals: Occupied (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') The electronic state is 2-A'. Alpha occ. eigenvalues -- -15.59541 -7.65842 -1.22500 -0.64295 -0.53684 Alpha occ. eigenvalues -- -0.48052 -0.44861 Alpha virt. eigenvalues -- 0.14724 0.16457 0.27140 0.38718 0.49229 Alpha virt. eigenvalues -- 0.57848 0.58122 0.85867 0.94579 1.02748 Alpha virt. eigenvalues -- 1.04262 1.23659 1.38485 1.40729 1.48998 Alpha virt. eigenvalues -- 1.52760 2.00635 2.11492 2.24702 2.49474 Alpha virt. eigenvalues -- 2.63000 2.65142 3.07452 3.72478 4.11231 Beta occ. eigenvalues -- -15.60243 -7.62806 -1.22300 -0.62909 -0.53364 Beta occ. eigenvalues -- -0.47791 Beta virt. eigenvalues -- 0.03013 0.19086 0.21101 0.30459 0.40870 Beta virt. eigenvalues -- 0.51784 0.62637 0.68181 0.86155 0.99362 Beta virt. eigenvalues -- 1.01429 1.04223 1.24512 1.42395 1.43155 Beta virt. eigenvalues -- 1.53745 1.58044 2.01065 2.09583 2.29193 Beta virt. eigenvalues -- 2.50333 2.63742 2.66013 3.08846 3.76826 Beta virt. eigenvalues -- 4.10545 Condensed to atoms (all electrons): 1 2 3 1 B 4.119126 0.669951 0.147423 2 N 0.669951 6.576712 0.063361 3 H 0.147423 0.063361 0.542692 Total atomic charges: 1 1 B 0.063500 2 N -0.310024 3 H 0.246524 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.310024 2 N -0.310024 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 B 1.236104 0.029532 0.020787 2 N 0.029532 -0.311136 -0.001087 3 H 0.020787 -0.001087 -0.023433 Total atomic spin densities: 1 1 B 1.286423 2 N -0.282691 3 H -0.003733 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 B 0.644168 2 N -0.062769 3 H -0.007334 Electronic spatial extent (au): = 44.1846 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.5877 Y= 2.1787 Z= 0.0000 Tot= 2.2565 Quadrupole moment (Debye-Ang): XX= -10.3175 YY= -12.2868 ZZ= -12.0096 XY= -0.1682 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.8671 YYY= -1.4510 ZZZ= 0.0000 XYY= 0.2885 XXY= -0.6094 XXZ= 0.0000 XZZ= -0.3117 YZZ= -0.3540 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -12.4741 YYYY= -42.3308 ZZZZ= -12.6429 XXXY= -0.1433 XXXZ= 0.0000 YYYX= -0.2544 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4592 XXZZ= -4.2572 YYZZ= -8.7582 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0181 N-N= 2.098310063710D+01 E-N=-2.282343010355D+02 KE= 7.989897555611D+01 Symmetry A' KE= 3.906938357248D+01 Symmetry A" KE= 1.193668733671D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point.