Entering Link 1 = L1.EXE PID= 3174. 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 07-Dec-1995 *********************************************** %chk=631SM Default route: MaxDisk=209715200 -------------------- # HF/6-31G* FOPT MP2 -------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,14=103,17=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//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//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; --- HBN --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N B 1 R2 H 2 R3 1 A3 Variables: R2 1.23955 R3 0.99636 A3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2395 estimate D2E/DX2 ! ! R2 R(3,2) 0.9964 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.000000 2 5 0.000000 0.000000 1.239545 3 1 0.000000 0.000000 2.235904 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 B 1.239545 0.000000 3 H 2.235904 0.996359 0.000000 Stoichiometry BHN(2) Framework group C*V[C*(HBN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.648741 2 5 0.000000 0.000000 -0.590804 3 1 0.000000 0.000000 -1.587164 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.2957124 41.2957124 Isotopes: N-14,B-11,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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 19.2541977263 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.276D-03 Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (SG) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (?A) (?A) (?A) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (SG) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (?A) (?A) (?A) of initial guess= 0.7598 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= 727901. SCF Done: E(UHF) = -79.5748533993 A.U. after 15 cycles Convg = 0.1979D-08 -V/T = 1.9985 S**2 = 0.8601 Annihilation of the first spin contaminant: S**2 before annihilation 0.8601, after 0.7575 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 = 0.9349963967D-02 E2= -0.2868368620D-01 alpha-beta T2 = 0.5589053052D-01 E2= -0.1499733619D+00 beta-beta T2 = 0.9771536953D-02 E2= -0.2162279823D-01 (S**2,0)= 0.86014D+00 (S**2,1)= 0.82950D+00 E(PUHF)= -0.79583759088D+02 E(PMP2)= -0.79782848184D+02 ANorm= 0.1036827870D+01 E2 = -0.2002798463D+00 EUMP2 = -0.79775133245598D+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= 710754. 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. Inv2: IOpt= 1 Iter= 1 AM= 1.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.005620205 2 5 0.000000000 0.000000000 -0.148190430 3 1 0.000000000 0.000000000 0.153810635 ------------------------------------------------------------------- Cartesian Forces: Max 0.153810635 RMS 0.071219303 Internal Forces: Max 0.153810635 RMS 0.076956640 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -15.62093 -7.62784 -1.16180 -0.69691 -0.65586 Alpha occ. eigenvalues -- -0.49132 -0.49132 Alpha virt. eigenvalues -- 0.18085 0.18085 0.28505 0.45853 0.50527 Alpha virt. eigenvalues -- 0.63209 0.63209 0.81934 0.98657 0.99451 Alpha virt. eigenvalues -- 0.99451 1.43219 1.48233 1.48233 1.52451 Alpha virt. eigenvalues -- 1.52451 1.74615 2.09795 2.09795 2.59182 Alpha virt. eigenvalues -- 2.59182 2.75906 3.19632 3.93416 4.32536 Beta occ. eigenvalues -- -15.57204 -7.62477 -1.01337 -0.68081 -0.40637 Beta occ. eigenvalues -- -0.40637 Beta virt. eigenvalues -- 0.03727 0.20054 0.20054 0.28093 0.49292 Beta virt. eigenvalues -- 0.50241 0.61580 0.61580 0.89889 1.03753 Beta virt. eigenvalues -- 1.05295 1.05295 1.46023 1.46023 1.52323 Beta virt. eigenvalues -- 1.56468 1.56468 1.76569 2.15263 2.15263 Beta virt. eigenvalues -- 2.66703 2.66703 2.80679 3.26646 3.94004 Beta virt. eigenvalues -- 4.38963 Condensed to atoms (all electrons): 1 2 3 1 N 6.566338 0.764767 -0.005863 2 B 0.764767 3.537908 0.434973 3 H -0.005863 0.434973 0.508000 Total atomic charges: 1 1 N -0.325242 2 B 0.262352 3 H 0.062891 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.325242 2 B 0.325242 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 1.484703 -0.129267 -0.001986 2 B -0.129267 -0.280249 0.001010 3 H -0.001986 0.001010 0.056031 Total atomic spin densities: 1 1 N 1.353450 2 B -0.408506 3 H 0.055056 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 N 0.836628 2 B 0.181571 3 H 0.017983 Electronic spatial extent (au): = 50.3024 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.2653 Tot= 1.2653 Quadrupole moment (Debye-Ang): XX= -11.7313 YY= -11.7313 ZZ= -9.5630 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2812 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0412 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0412 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -11.9360 YYYY= -11.9360 ZZZZ= -42.0532 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9787 XXZZ= -9.6298 YYZZ= -9.6298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.925419772633D+01 E-N=-2.248993472129D+02 KE= 7.969096092150D+01 Symmetry A1 KE= 3.818182260381D+01 Symmetry A2 KE= 7.679563974788D-31 Symmetry B1 KE= 1.535762717933D+00 Symmetry B2 KE= 1.535762717933D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.87222 R2 0.00000 0.48334 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.48334 0.87222 RFO step: Lambda=-4.48264333D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12015862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34240 0.00562 0.00000 0.00613 0.00613 2.34853 R2 1.88285 0.15381 0.00000 0.29122 0.29122 2.17406 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.153811 0.000450 NO RMS Force 0.076957 0.000300 NO Maximum Displacement 0.196186 0.001800 NO RMS Displacement 0.120159 0.001200 NO Predicted change in Energy=-2.051159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 -0.702271 2 5 0.000000 0.000000 0.540517 3 1 0.000000 0.000000 1.690981 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 B 1.242788 0.000000 3 H 2.393252 1.150464 0.000000 Stoichiometry BHN(2) Framework group C*V[C*(HBN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.662092 2 5 0.000000 0.000000 -0.580696 3 1 0.000000 0.000000 -1.731160 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.4153656 39.4153656 Isotopes: N-14,B-11,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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 18.7505727112 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.039D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) of initial guess= 0.8607 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= 727901. SCF Done: E(UHF) = -79.5957644546 A.U. after 13 cycles Convg = 0.4854D-08 -V/T = 2.0018 S**2 = 0.8636 Annihilation of the first spin contaminant: S**2 before annihilation 0.8636, after 0.7581 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 = 0.9373520382D-02 E2= -0.2864206593D-01 alpha-beta T2 = 0.5704025154D-01 E2= -0.1507011037D+00 beta-beta T2 = 0.9899373410D-02 E2= -0.2168570856D-01 (S**2,0)= 0.86362D+00 (S**2,1)= 0.83210D+00 E(PUHF)= -0.79604901893D+02 E(PMP2)= -0.79804715067D+02 ANorm= 0.1037455129D+01 E2 = -0.2010288782D+00 EUMP2 = -0.79796793332766D+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= 710754. 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. Inv2: IOpt= 1 Iter= 1 AM= 1.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.001386389 2 5 0.000000000 0.000000000 -0.010545656 3 1 0.000000000 0.000000000 0.011932046 ------------------------------------------------------------------- Cartesian Forces: Max 0.011932046 RMS 0.005328192 Internal Forces: Max 0.011932046 RMS 0.006006159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.06D+00 RLast= 2.91D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.87196 R2 -0.00381 0.48728 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.48724 0.87200 RFO step: Lambda=-1.06949548D-06. Quartic linear search produced a step of 0.13574. Iteration 1 RMS(Cart)= 0.01653431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34853 0.00139 0.00083 0.00111 0.00194 2.35047 R2 2.17406 0.01193 0.03953 -0.00003 0.03950 2.21356 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011932 0.000450 NO RMS Force 0.006006 0.000300 NO Maximum Displacement 0.026977 0.001800 NO RMS Displacement 0.016534 0.001200 NO Predicted change in Energy=-3.814121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 -0.669743 2 5 0.000000 0.000000 0.574072 3 1 0.000000 0.000000 1.745436 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 B 1.243814 0.000000 3 H 2.415179 1.171364 0.000000 Stoichiometry BHN(2) Framework group C*V[C*(HBN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.664173 2 5 0.000000 0.000000 -0.579641 3 1 0.000000 0.000000 -1.751006 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.1315566 39.1315566 Isotopes: N-14,B-11,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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 18.6831911600 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.135D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) of initial guess= 0.8638 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= 727901. SCF Done: E(UHF) = -79.5958387816 A.U. after 12 cycles Convg = 0.4787D-08 -V/T = 2.0022 S**2 = 0.8648 Annihilation of the first spin contaminant: S**2 before annihilation 0.8648, after 0.7583 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 = 0.9376765919D-02 E2= -0.2863524159D-01 alpha-beta T2 = 0.5724507543D-01 E2= -0.1508280450D+00 beta-beta T2 = 0.9934910893D-02 E2= -0.2171477546D-01 (S**2,0)= 0.86485D+00 (S**2,1)= 0.83306D+00 E(PUHF)= -0.79605049321D+02 E(PMP2)= -0.79805005135D+02 ANorm= 0.1037572529D+01 E2 = -0.2011780621D+00 EUMP2 = -0.79797016843641D+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= 710754. 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. Inv2: IOpt= 1 Iter= 1 AM= 7.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000390481 2 5 0.000000000 0.000000000 0.000063183 3 1 0.000000000 0.000000000 -0.000453664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453664 RMS 0.000200632 Internal Forces: Max 0.000453664 RMS 0.000299285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 5.86D-01 RLast= 3.95D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.87508 R2 0.00203 0.31349 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.31348 0.87509 RFO step: Lambda=-1.18541983D-07. Quartic linear search produced a step of -0.03982. Iteration 1 RMS(Cart)= 0.00072831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35047 -0.00039 -0.00008 -0.00037 -0.00044 2.35002 R2 2.21356 -0.00045 -0.00157 0.00005 -0.00152 2.21204 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-4.497962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 -0.663748 2 5 0.000000 0.000000 0.579831 3 1 0.000000 0.000000 1.750391 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 B 1.243579 0.000000 3 H 2.414139 1.170560 0.000000 Stoichiometry BHN(2) Framework group C*V[C*(HBN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.664003 2 5 0.000000 0.000000 -0.579577 3 1 0.000000 0.000000 -1.750137 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.1527427 39.1527427 Isotopes: N-14,B-11,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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 18.6882171766 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.130D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) of initial guess= 0.8648 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= 727901. SCF Done: E(UHF) = -79.5958520870 A.U. after 10 cycles Convg = 0.6084D-08 -V/T = 2.0022 S**2 = 0.8646 Annihilation of the first spin contaminant: S**2 before annihilation 0.8646, after 0.7582 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 = 0.9376373472D-02 E2= -0.2863573583D-01 alpha-beta T2 = 0.5722998480D-01 E2= -0.1508198768D+00 beta-beta T2 = 0.9929262308D-02 E2= -0.2170956991D-01 (S**2,0)= 0.86463D+00 (S**2,1)= 0.83288D+00 E(PUHF)= -0.79605050855D+02 E(PMP2)= -0.79804994625D+02 ANorm= 0.1037562345D+01 E2 = -0.2011651825D+00 EUMP2 = -0.79797017269533D+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= 710754. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000037278 2 5 0.000000000 0.000000000 0.000038094 3 1 0.000000000 0.000000000 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038094 RMS 0.000017769 Internal Forces: Max 0.000037278 RMS 0.000018644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 9.47D-01 RLast= 1.58D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.91489 R2 0.01416 0.29379 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.29346 0.91522 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.01720. Iteration 1 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35002 0.00004 0.00001 0.00003 0.00004 2.35006 R2 2.21204 0.00000 0.00003 -0.00003 -0.00001 2.21203 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.618925D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2436 -DE/DX = 0. ! ! R2 R(3,2) 1.1706 -DE/DX = 0. ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 -0.664003 2 5 0.000000 0.000000 0.579577 3 1 0.000000 0.000000 1.750137 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 B 1.243579 0.000000 3 H 2.414139 1.170560 0.000000 Stoichiometry BHN(2) Framework group C*V[C*(HBN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.664003 2 5 0.000000 0.000000 -0.579577 3 1 0.000000 0.000000 -1.750137 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.1527427 39.1527427 Isotopes: N-14,B-11,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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 18.6882171766 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -15.62294 -7.64332 -1.16334 -0.68499 -0.61892 Alpha occ. eigenvalues -- -0.49262 -0.49262 Alpha virt. eigenvalues -- 0.18000 0.18000 0.25292 0.42148 0.57137 Alpha virt. eigenvalues -- 0.63052 0.63052 0.81502 0.95715 0.99307 Alpha virt. eigenvalues -- 0.99307 1.31937 1.48083 1.48083 1.53235 Alpha virt. eigenvalues -- 1.53235 1.61879 2.09501 2.09501 2.59221 Alpha virt. eigenvalues -- 2.59221 2.59411 3.09894 3.82439 4.31517 Beta occ. eigenvalues -- -15.57385 -7.64089 -1.01460 -0.63034 -0.40697 Beta occ. eigenvalues -- -0.40697 Beta virt. eigenvalues -- 0.03344 0.19902 0.19902 0.25049 0.44372 Beta virt. eigenvalues -- 0.57705 0.61349 0.61349 0.89762 0.99797 Beta virt. eigenvalues -- 1.05237 1.05237 1.40031 1.45765 1.45765 Beta virt. eigenvalues -- 1.57175 1.57175 1.65509 2.15033 2.15033 Beta virt. eigenvalues -- 2.63216 2.66664 2.66664 3.18267 3.82749 Beta virt. eigenvalues -- 4.37895 Condensed to atoms (all electrons): 1 2 3 1 N 6.577905 0.757578 -0.010293 2 B 0.757578 3.554765 0.415212 3 H -0.010293 0.415212 0.542337 Total atomic charges: 1 1 N -0.325190 2 B 0.272446 3 H 0.052744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.325190 2 B 0.325190 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 1.482626 -0.123269 -0.001956 2 B -0.123269 -0.303895 0.001324 3 H -0.001956 0.001324 0.069068 Total atomic spin densities: 1 1 N 1.357402 2 B -0.425839 3 H 0.068437 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 N 0.837041 2 B 0.165544 3 H 0.021478 Electronic spatial extent (au): = 52.9287 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.2661 Tot= 1.2661 Quadrupole moment (Debye-Ang): XX= -11.9783 YY= -11.9783 ZZ= -9.6310 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5238 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3145 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3145 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -12.3767 YYYY= -12.3767 ZZZZ= -45.6620 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1256 XXZZ= -10.7923 YYZZ= -10.7923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.868821717664D+01 E-N=-2.235979684356D+02 KE= 7.942219264135D+01 Symmetry A1 KE= 3.804040067880D+01 Symmetry A2 KE= 1.456038294985D-30 Symmetry B1 KE= 1.538541796522D+00 Symmetry B2 KE= 1.538541796522D+00 1|1|GINC-UNK|FOpt|UMP2-FC|6-31G(d)|B1H1N1(2)|PCUSER|07-Dec-1995|0||# H F/6-31G* FOPT MP2||HBN||0,2|N,0.,0.,-0.6640027646|B,0.,0.,0.5795765662 |H,0.,0.,1.7501365216||Version=486-Windows-G94RevB.2|State=2-SG|HF=-79 .5958521|MP2=-79.7970173|PUHF=-79.6050509|PMP2-0=-79.8049946|S2=0.865| S2-1=0.833|S2A=0.758|RMSD=6.084e-009|RMSF=1.777e-005|Dipole=0.,0.,0.50 92317|PG=C*V [C*(H1B1N1)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 26 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94