Entering Link 1 = L1.EXE PID= 3870. 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 26-Dec-1995 *********************************************** %chk=421MF Default route: MaxDisk=209715200 ------------------- # HF/4-21G FREQ MP2 ------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=5,6=4,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=3,8=1,9=4000,10=1,19=11,27=209715200,30=-1/1,4; 11/6=1,8=1,15=11,17=12,27=1,28=-2,29=300/1,11,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,27=209715200,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2/2,10,12; 7/8=1,10=1,12=2,25=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=4,30=1/3; 99//99; ---------------- BC3H3 Boron tool ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 C 1 R3 2 A3 B 1 R4 2 A4 3 D4 0 H 1 R5 2 A5 3 D5 0 H 3 R6 1 A6 2 D6 0 H 2 R7 1 A7 3 D7 0 Variables: R2 1.81498 R3 1.47461 R4 1.55931 R5 1.07991 R6 1.08298 R7 1.08005 A3 52.02901 A4 54.39563 A5 134.84087 A6 132.11249 A7 134.70544 D4 -131.39928 D5 109.60972 D6 -134.85 D7 -109.68846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.815 calculate D2E/DX2 analytically ! ! R3 1.4746 calculate D2E/DX2 analytically ! ! R4 1.5593 calculate D2E/DX2 analytically ! ! R5 1.0799 calculate D2E/DX2 analytically ! ! R6 1.083 calculate D2E/DX2 analytically ! ! R7 1.0801 calculate D2E/DX2 analytically ! ! A3 52.029 calculate D2E/DX2 analytically ! ! A4 54.3956 calculate D2E/DX2 analytically ! ! A5 134.8409 calculate D2E/DX2 analytically ! ! A6 132.1125 calculate D2E/DX2 analytically ! ! A7 134.7054 calculate D2E/DX2 analytically ! ! D4 -131.3993 calculate D2E/DX2 analytically ! ! D5 109.6097 calculate D2E/DX2 analytically ! ! D6 -134.85 calculate D2E/DX2 analytically ! ! D7 -109.6885 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.814976( 1) 3 3 C 1 1.474614( 2) 2 52.029( 7) 4 4 B 1 1.559313( 3) 2 54.396( 8) 3 -131.399( 12) 0 5 5 H 1 1.079907( 4) 2 134.841( 9) 3 109.610( 13) 0 6 6 H 3 1.082977( 5) 1 132.112( 10) 2 -134.850( 14) 0 7 7 H 2 1.080053( 6) 1 134.705( 11) 3 -109.688( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.814976 3 6 1.162471 0.000000 0.907275 4 5 -0.838405 0.951008 0.907808 5 1 -0.256987 -0.721315 -0.761486 6 1 2.083577 0.569564 0.907443 7 1 -0.258618 -0.722752 2.574752 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.814976 0.000000 3 C 1.474614 1.474877 0.000000 4 B 1.559313 1.558940 2.215383 0.000000 5 H 1.079907 2.687842 2.306494 2.433363 0.000000 6 H 2.342893 2.342928 1.082977 2.946774 3.151179 7 H 2.686746 1.080053 2.307021 2.432350 3.336238 6 7 6 H 0.000000 7 H 3.152123 0.000000 Interatomic angles: C2-C1-C3= 52.029 C2-C1-B4= 54.3956 C3-C1-B4= 93.7651 C2-C1-H5=134.8409 C3-C1-H5=128.4217 B4-C1-H5=133.6255 C1-C3-H6=132.1125 C1-C2-H7=134.7054 Stoichiometry C3H3B Framework group C1[X(C3H3B)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.114929 0.908156 0.189093 2 6 0.126289 -0.906785 0.188959 3 6 -0.998312 -0.006081 -0.126108 4 5 1.185409 0.007081 -0.499088 5 1 0.161984 1.669894 0.953122 6 1 -1.730508 -0.010772 -0.924046 7 1 0.184047 -1.666271 0.954699 ---------------------------------------------------------- Rotational constants (GHZ): 16.0064848 13.5971672 8.9698791 Isotopes: C-12,C-12,C-12,B-11,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 42 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 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions 73 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0673353827 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.422D-02 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 826739. SCF Done: E(RHF) = -139.496890179 A.U. after 16 cycles Convg = 0.5142D-08 -V/T = 2.0009 S**2 = 0.0000 Range of M.O.s used for correlation: 5 42 NBasis= 42 NAE= 13 NBE= 13 NFC= 4 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2087961038D-01 E2= -0.4175105507D-01 alpha-beta T2 = 0.1395455274D+00 E2= -0.2604772205D+00 beta-beta T2 = 0.2087961038D-01 E2= -0.4175105507D-01 ANorm= 0.1086878442D+01 E2= -0.3439793306D+00 EUMP2= -0.13984086950963D+03 G2DrvN: can do 7 atoms at a time, so will make 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 21 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Form MO integral derivatives with frozen-active canonical formalism. MDV= 4000000. Discarding MO integrals. Reordered first order wavefunction length = 284258 WUsed= 764832 WInt= 9728 WEnd= 4838528 Dk804= 317057 Dk1111= 1426965 Dk1112= 1093300 MaxDsk= 209715200 LAFull= 284258 LimDsk= 209715200 NUsed= 4716472 3982648 3008038 3068234 2666351 2398429 In DefCFB: NBatch= 1, ICI= 13, ICA= 29, LFMax= 13 Large arrays: LIAPS= 2660112, LIARS= 997542 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2087961038D-01 E2= -0.4175105507D-01 alpha-beta T2 = 0.1395455274D+00 E2= -0.2604772205D+00 beta-beta T2 = 0.2087961038D-01 E2= -0.4175105507D-01 ANorm= 0.1537078234D+01 E2= -0.3439793306D+00 EUMP2= -0.13984086950963D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. G2DrvN: can do 7 atoms at a time, so will make 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. R2 and R3 integrals will be kept in memory, NReq= 1216312. DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -14.5251 -8.6789 -7.7231 0.0007 0.0007 0.0010 Low frequencies --- 515.9151 555.0700 639.1410 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 515.9150 555.0700 639.1410 Red. masses -- 1.6605 3.1291 3.9781 Frc consts -- 0.2604 0.5680 0.9575 IR Inten -- 261.0258 26.7106 107.9518 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.02 0.03 -0.19 0.16 -0.05 0.10 0.16 2 6 -0.07 0.07 0.02 0.03 0.19 0.16 -0.04 -0.10 0.16 3 6 0.06 0.00 -0.05 -0.05 0.00 -0.15 0.32 0.00 -0.16 4 5 0.18 0.00 -0.04 -0.04 0.00 -0.21 -0.22 0.00 -0.15 5 1 -0.15 -0.04 -0.02 0.07 -0.41 0.36 -0.24 0.50 -0.23 6 1 -0.68 0.00 0.66 0.22 0.00 -0.40 0.03 0.00 0.14 7 1 -0.15 0.04 -0.02 0.07 0.41 0.36 -0.23 -0.50 -0.22 4 5 6 ?A ?A ?A Frequencies -- 710.2658 901.7057 907.1340 Red. masses -- 4.5978 2.2828 1.4547 Frc consts -- 1.3666 1.0936 0.7053 IR Inten -- 3.4107 2.9056 25.5592 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.08 -0.09 -0.07 0.17 -0.01 0.02 -0.08 0.04 2 6 -0.30 0.07 0.09 0.07 0.16 0.00 0.02 0.09 0.04 3 6 0.00 -0.26 0.00 0.00 -0.04 0.00 -0.11 0.00 0.04 4 5 0.00 0.23 0.00 0.00 -0.23 0.00 0.09 0.00 -0.04 5 1 0.13 -0.33 0.33 -0.07 -0.36 0.54 -0.16 0.43 -0.46 6 1 0.00 -0.43 0.01 0.00 -0.28 0.01 0.16 0.00 -0.22 7 1 -0.13 -0.34 -0.34 0.08 -0.33 -0.51 -0.15 -0.45 -0.48 7 8 9 ?A ?A ?A Frequencies -- 1045.0844 1060.5595 1137.9420 Red. masses -- 2.4991 1.7992 1.0986 Frc consts -- 1.6082 1.1923 0.8382 IR Inten -- 5.6890 2.3288 0.7917 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.09 -0.01 -0.08 -0.06 -0.14 -0.04 0.02 0.04 2 6 0.12 0.09 0.00 0.08 -0.06 0.14 0.04 0.02 -0.04 3 6 -0.05 0.00 -0.13 0.00 0.07 0.00 0.00 -0.03 0.00 4 5 -0.22 0.00 0.17 0.00 0.10 0.00 0.00 0.01 0.00 5 1 0.36 0.11 -0.24 0.29 -0.47 0.23 0.65 0.09 -0.07 6 1 -0.57 0.00 0.35 0.00 0.47 0.00 0.00 -0.36 0.00 7 1 0.35 -0.12 -0.25 -0.29 -0.47 -0.22 -0.64 0.08 0.07 10 11 12 ?A ?A ?A Frequencies -- 1193.3936 1193.9915 1215.9192 Red. masses -- 1.5189 1.5709 3.0811 Frc consts -- 1.2745 1.3194 2.6839 IR Inten -- 5.0867 11.4071 6.7277 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.06 -0.09 -0.06 0.15 0.17 0.07 2 6 -0.01 -0.07 0.03 0.06 0.07 -0.06 0.16 -0.17 0.07 3 6 -0.01 0.19 -0.01 0.07 0.02 0.07 -0.24 0.00 -0.11 4 5 0.01 0.04 -0.01 -0.10 0.00 0.04 0.05 0.00 -0.08 5 1 -0.07 -0.13 0.06 -0.68 -0.16 0.04 -0.46 0.07 0.25 6 1 -0.01 -0.92 -0.01 0.08 -0.11 0.08 -0.50 0.00 0.08 7 1 0.22 -0.16 -0.07 -0.65 0.12 0.03 -0.46 -0.07 0.25 13 14 15 ?A ?A ?A Frequencies -- 3225.2746 3277.2022 3282.7423 Red. masses -- 1.0933 1.0924 1.0979 Frc consts -- 6.7008 6.9124 6.9711 IR Inten -- 4.7176 0.3805 1.8889 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 2 6 0.00 0.00 0.00 0.00 0.05 -0.05 0.00 0.04 -0.04 3 6 -0.06 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.06 0.05 -0.03 -0.43 -0.43 0.04 0.56 0.55 6 1 0.68 0.00 0.72 -0.01 0.00 -0.01 -0.07 0.00 -0.08 7 1 0.01 -0.06 0.06 0.04 -0.56 0.56 0.03 -0.43 0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Molecular mass: 50.03278 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 112.75063 132.72920 201.20017 X 0.99510 -0.00475 0.09880 Y 0.00472 0.99999 0.00059 Z -0.09880 -0.00012 0.99511 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 0.76819 0.65256 0.43048 ROTATIONAL CONSTANTS (GHZ) 16.00648 13.59717 8.96988 Zero-point vibrational energy 124778.5 (Joules/Mol) 29.82279 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 2 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 742.28 798.62 919.58 1021.91 1297.35 (KELVIN) 1305.16 1503.63 1525.90 1637.24 1717.02 1717.88 1749.43 4640.42 4715.14 4723.11 Zero-point correction= 0.047526 (Hartree/Particle) Thermal correction to Energy= 0.051243 Thermal correction to Enthalpy= 0.052188 Thermal correction to Gibbs Free Energy= 0.022389 Sum of electronic and zero-point Energies= -139.793344 Sum of electronic and thermal Energies= -139.789626 Sum of electronic and thermal Enthalpies= -139.788682 Sum of electronic and thermal Free Energies= -139.818481 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 32.156 12.561 62.717 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 37.654 ROTATIONAL 0.889 2.981 22.625 VIBRATIONAL 30.378 6.599 2.437 VIBRATION 1 0.871 1.215 0.620 VIBRATION 2 0.911 1.129 0.534 Q LOG10(Q) LN(Q) TOTAL BOT 0.503387D-10 -10.298098 -24.001177 TOTAL V=0 0.364779D+12 11.562030 26.333626 VIB (BOT) 0.184227D-21 -21.734646 -50.045873 VIB (BOT) 1 0.314041D+00 -0.503013 -1.158230 VIB (BOT) 2 0.281350D+00 -0.550753 -1.268156 VIB (V=0) 0.133500D+01 0.125481 0.288931 VIB (V=0) 1 0.109044D+01 0.037603 0.086583 VIB (V=0) 2 0.107372D+01 0.030892 0.071132 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.139105D+08 7.143342 16.448154 ROTATIONAL 0.196429D+05 4.293206 9.885473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023244 0.000018564 -0.000012897 2 6 -0.000134583 -0.000281181 0.000055889 3 6 0.000017493 0.000009072 0.000047133 4 5 0.000023435 0.000092205 -0.000098096 5 1 -0.000084407 -0.000008199 -0.000043760 6 1 0.000082820 0.000079754 -0.000007352 7 1 0.000071996 0.000089783 0.000059082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281181 RMS 0.000087763 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000115( 1) 3 C 1 0.000104( 2) 2 0.000097( 7) 4 B 1 -0.000013( 3) 2 0.000327( 8) 3 0.000188( 12) 0 5 H 1 0.000056( 4) 2 0.000011( 9) 3 0.000111( 13) 0 6 H 3 0.000112( 5) 1 -0.000040( 10) 2 0.000024( 14) 0 7 H 2 -0.000036( 6) 1 0.000242( 11) 3 0.000054( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000327085 RMS 0.000133984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.31005 -11.30970 -11.30835 -7.60428 -1.18988 Alpha occ. eigenvalues -- -0.86126 -0.82479 -0.71376 -0.63856 -0.54029 Alpha occ. eigenvalues -- -0.45603 -0.41269 -0.26651 Alpha virt. eigenvalues -- 0.06115 0.14550 0.15954 0.27135 0.29139 Alpha virt. eigenvalues -- 0.32616 0.35626 0.39612 0.41408 0.45570 Alpha virt. eigenvalues -- 0.71022 0.74987 0.79194 0.86847 0.91401 Alpha virt. eigenvalues -- 0.96517 1.03211 1.03377 1.06329 1.09282 Alpha virt. eigenvalues -- 1.10226 1.17706 1.27105 1.28226 1.33792 Alpha virt. eigenvalues -- 1.43522 1.90281 1.98282 2.12570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.943984 -0.075849 0.206416 0.067916 0.378970 -0.019551 2 C -0.075849 5.944324 0.206151 0.067713 0.004105 -0.019554 3 C 0.206416 0.206151 5.639436 -0.130333 -0.030075 0.379075 4 B 0.067916 0.067713 -0.130333 4.582824 -0.024835 -0.004590 5 H 0.378970 0.004105 -0.030075 -0.024835 0.412239 -0.000362 6 H -0.019551 -0.019554 0.379075 -0.004590 -0.000362 0.398986 7 H 0.004033 0.378820 -0.029987 -0.024854 0.000067 -0.000363 7 1 C 0.004033 2 C 0.378820 3 C -0.029987 4 B -0.024854 5 H 0.000067 6 H -0.000363 7 H 0.412379 Total atomic charges: 1 1 C -0.505920 2 C -0.505710 3 C -0.240682 4 B 0.466159 5 H 0.259891 6 H 0.266358 7 H 0.259905 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.246030 2 C -0.245805 3 C 0.025675 4 B 0.466159 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 186.0308 Charge= 0.0000 electrons Dipole moment (Debye): X= -2.4333 Y= -0.0151 Z= 1.8992 Tot= 3.0867 Quadrupole moment (Debye-Ang): XX= -29.0265 YY= -22.7018 ZZ= -24.9674 XY= -0.0424 XZ= 5.0625 YZ= 0.0316 Octapole moment (Debye-Ang**2): XXX= -19.0244 YYY= -0.0332 ZZZ= 6.5759 XYY= -2.6049 XXY= -0.0870 XXZ= 3.4390 XZZ= -6.3167 YZZ= -0.0424 YYZ= 6.8810 XYZ= -0.0247 Hexadecapole moment (Debye-Ang**3): XXXX= -147.4155 YYYY= -92.2613 ZZZZ= -52.7363 XXXY= -0.1223 XXXZ= 22.9514 YYYX= -0.2031 YYYZ= 0.0930 ZZZX= 12.9035 ZZZY= 0.0724 XXYY= -42.0046 XXZZ= -34.0391 YYZZ= -22.1189 XXYZ= 0.0850 YYXZ= 4.5085 ZZXY= -0.0735 N-N= 8.406733538268D+01 E-N=-4.916230160151D+02 KE= 1.393668651588D+02 Exact polarizability: 58.797 0.110 39.777 -8.666 -0.053 31.939 Approx polarizability: 81.729 0.229 44.441 -11.889 -0.068 30.466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R2 R3 R4 R5 R6 R2 0.29807 R3 0.01835 0.30924 R4 0.01998 0.06177 0.23211 R5 -0.00118 0.00068 -0.00091 0.37744 R6 -0.00462 0.00013 0.00043 0.00016 0.36471 R7 0.00225 -0.00361 -0.00086 0.00020 0.00016 A3 0.43940 0.26567 0.05344 -0.01158 0.00031 A4 0.39192 0.04228 0.16645 -0.00172 0.00089 A5 -0.01752 0.02897 0.00007 0.00425 -0.00136 A6 0.01601 0.02310 -0.02129 0.00014 0.00843 A7 0.00522 -0.00175 0.00276 -0.00313 -0.00137 D4 0.03559 -0.03058 -0.01362 0.01191 0.00475 D5 -0.00291 0.02591 -0.01335 0.00232 0.00120 D6 -0.00640 -0.03906 0.02322 0.00095 -0.00928 D7 -0.00818 0.01153 -0.00908 -0.00007 -0.00120 R7 A3 A4 A5 A6 R7 0.37712 A3 0.00511 2.11385 A4 -0.00195 0.42465 1.68599 A5 -0.00314 -0.02154 0.00857 0.10868 A6 -0.00123 -0.03202 -0.04388 -0.00575 0.15183 A7 0.00429 0.08065 -0.00232 -0.00149 0.00106 D4 0.01194 -0.06642 -0.02859 -0.01879 -0.01406 D5 0.00007 -0.05764 0.04157 0.00817 0.00680 D6 0.00026 -0.12585 0.04925 0.00092 0.03719 D7 -0.00228 -0.08896 0.05084 -0.00525 0.00570 A7 D4 D5 D6 D7 A7 0.10879 D4 -0.01865 0.32689 D5 0.00523 -0.04094 0.09343 D6 0.00428 0.01550 0.00250 0.06124 D7 -0.00800 0.04117 -0.00187 0.00375 0.09378 Eigenvalues --- 0.02534 0.06339 0.07388 0.09997 0.10414 Eigenvalues --- 0.11346 0.17310 0.21290 0.29678 0.36347 Eigenvalues --- 0.36562 0.37768 0.39223 1.47115 2.57006 Angle between quadratic step and forces= 46.37 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 3.42981 0.00011 0.00000 0.00031 0.00031 3.43012 R3 2.78662 0.00010 0.00000 0.00055 0.00055 2.78716 R4 2.94667 -0.00001 0.00000 -0.00031 -0.00031 2.94636 R5 2.04073 0.00006 0.00000 0.00013 0.00013 2.04086 R6 2.04653 0.00011 0.00000 0.00034 0.00034 2.04687 R7 2.04100 -0.00004 0.00000 -0.00014 -0.00014 2.04086 A3 0.90808 0.00010 0.00000 -0.00010 -0.00010 0.90798 A4 0.94938 0.00033 0.00000 0.00011 0.00011 0.94949 A5 2.35342 0.00001 0.00000 0.00003 0.00003 2.35345 A6 2.30580 -0.00004 0.00000 -0.00058 -0.00058 2.30522 A7 2.35105 0.00024 0.00000 0.00240 0.00240 2.35345 D4 -2.29335 0.00019 0.00000 0.00076 0.00076 -2.29259 D5 1.91305 0.00011 0.00000 0.00111 0.00111 1.91416 D6 -2.35358 0.00002 0.00000 0.00058 0.00058 -2.35300 D7 -1.91442 0.00005 0.00000 0.00026 0.00026 -1.91416 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-5.356673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|RMP2-FC|4-21G|C3H3B1|PCUSER|26-Dec-1995|1||# HF/4-21 G FREQ MP2||BC3H3 Boron tool||0,1|C|C,1,R2|C,1,R3,2,A3|B,1,R4,2,A4,3,D 4,0|H,1,R5,2,A5,3,D5,0|H,3,R6,1,A6,2,D6,0|H,2,R7,1,A7,3,D7,0||R2=1.814 97615|R3=1.47461391|R4=1.55931266|R5=1.07990662|R6=1.08297661|R7=1.080 05259|A3=52.02900937|A4=54.39563181|A5=134.84086657|A6=132.11248808|A7 =134.70543653|D4=-131.39928014|D5=109.60972175|D6=-134.84999615|D7=-10 9.68845507||Version=486-Windows-G94RevB.2|HF=-139.4968902|MP2=-139.840 8695|RMSD=5.142e-009|RMSF=8.776e-005|Dipole=0.3156099,-0.5958407,-0.00 02258|DipoleDeriv=0.062339,-0.2866405,-0.0824014,-0.2562421,0.0616411, -0.1048589,-0.027795,0.1239361,-0.0771854,0.0605564,-0.2845838,0.08186 92,-0.2543872,0.0608553,0.1043671,0.0276852,-0.1232415,-0.0779728,-0.4 557098,0.6637884,0.0002062,0.69441,-0.4065672,-0.000206,-0.0006529,0.0 003581,0.0542362,-0.092964,0.1707179,-0.000115,0.0813647,-0.1231157,0. 0001831,0.0009322,-0.0008688,-0.0578521,0.1637695,-0.055412,0.0007948, 0.0301433,0.0333171,-0.0267886,-0.0682558,0.0080934,0.0273467,0.098343 6,-0.1521795,0.0000235,-0.3249711,0.3405203,0.000074,-0.0001199,0.0000 902,0.1040039,0.1636653,-0.0556905,-0.0003773,0.0296824,0.0333491,0.02 72294,0.0682063,-0.0083674,0.0274236|Polar=52.3016932,-14.4007689,38.4 358175,-0.0092204,0.003053,39.7759758|PG=C01 [X(C3H3B1)]|NImag=0||0.24 807149,0.05884397,0.31819691,0.10066821,0.26268873,0.49435146,0.025879 20,-0.01407144,0.01454236,0.24837145,-0.01414836,-0.01406859,0.0007641 4,0.05882675,0.31890238,-0.01456186,-0.00066968,-0.09870755,-0.1005305 7,-0.26273709,0.49324996,-0.14483976,-0.04078549,-0.10748451,-0.144771 04,-0.04057469,0.10732676,0.61950745,-0.03875390,-0.03553543,-0.032994 73,-0.03869450,-0.03564683,0.03301056,0.18969387,0.19721061,-0.0583943 2,-0.03713684,-0.10791166,0.05836538,0.03711843,-0.10766592,0.00014171 ,0.00007566,0.25149627,-0.05371523,0.03572755,0.05135222,-0.05390018,0 .03595636,-0.05149709,-0.06811712,0.06083077,-0.00001387,0.15820971,0. 02373633,-0.08172550,-0.07949051,0.02393210,-0.08195431,0.07967375,0.0 5432667,-0.01409020,-0.00000802,-0.10793807,0.17148162,0.02331962,-0.0 7012446,-0.09722527,-0.02355654,0.07034115,-0.09731821,0.00011259,-0.0 0006019,0.03950788,0.00015591,-0.00020183,0.15352224,-0.06143805,-0.04 564369,-0.05653388,-0.00229701,0.00840463,0.00145598,-0.00241422,-0.01 822398,-0.01504255,0.00533444,0.00760725,0.01227037,0.06169298,-0.0573 6835,-0.18868191,-0.16652704,0.00821344,0.00859396,-0.00577100,0.00935 003,0.00030687,0.01289557,-0.00782730,-0.00599354,-0.00518180,0.048747 50,0.18354809,-0.04831491,-0.15126790,-0.19951340,-0.00948101,-0.00985 428,0.00530264,-0.00556799,-0.00204745,-0.01152237,-0.00068556,-0.0004 0106,0.00084523,0.06187902,0.16446576,0.20286436,-0.01165641,-0.002469 48,-0.00106548,-0.01163497,-0.00249005,0.00107173,-0.25694130,-0.13663 697,-0.00003092,0.00684589,-0.00929842,-0.00001645,-0.00106569,-0.0003 5554,0.00086408,0.27551536,0.01948422,-0.00675345,0.00982669,0.0194063 5,-0.00670085,-0.00982209,-0.18131466,-0.11258092,-0.00005623,-0.00890 424,0.01828344,0.00003774,-0.00013415,0.00006347,-0.00070891,0.1516007 9,0.10763352,-0.01221658,-0.01339233,0.00373313,0.01223522,0.01339202, 0.00372001,-0.00006554,-0.00002494,-0.05238698,-0.00000080,0.00000485, -0.00014386,-0.00271888,-0.00006569,0.00040576,0.00004182,0.00002278,0 .04425828,-0.00230125,0.00839858,-0.00147891,-0.06164746,-0.04597463,0 .05673504,-0.00242401,-0.01821529,0.01497456,0.00534248,0.00763413,-0. 01228551,0.00018755,-0.00075978,0.00130637,-0.00106288,-0.00013831,0.0 0272476,0.06190556,0.00820608,0.00856797,0.00573271,-0.05761269,-0.189 12575,0.16631554,0.00930426,0.00033590,-0.01288857,-0.00784508,-0.0060 0150,0.00518940,-0.00075755,0.00216306,-0.00018616,-0.00035033,0.00005 480,0.00006330,0.04905530,0.18400553,0.00949985,0.00990248,0.00527329, 0.04842515,0.15097563,-0.19858093,0.00553698,0.00204110,-0.01151722,0. 00068918,0.00042282,0.00081200,-0.00131006,0.00018420,0.00161779,-0.00 086478,0.00070002,0.00041365,-0.06197631,-0.16422624,0.20198143||-0.00 002324,-0.00001856,0.00001290,0.00013458,0.00028118,-0.00005589,-0.000 01749,-0.00000907,-0.00004713,-0.00002344,-0.00009221,0.00009810,0.000 08441,0.00000820,0.00004376,-0.00008282,-0.00007975,0.00000735,-0.0000 7200,-0.00008978,-0.00005908|||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 1 hours 42 minutes 38.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94