Entering Link 1 = L1.EXE PID= 2278. 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 22-Nov-1995 *********************************************** %chk=631smf Default route: MaxDisk=209715200 -------------------- # HF/6-31G* FREQ MP2 -------------------- 1/10=4,30=1,38=1/1,3; 2/12=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=3,8=1,9=4000,10=1,19=11,23=2,27=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=11,23=2,27=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; ------------------------------ Aromatic N2 Boron sticky thing ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N B 1 R2 C 1 R3 2 A3 N 2 R4 1 A4 3 0. 0 C 3 R5 1 A5 2 0. 0 H 3 R6 1 A6 2 180. 0 C 4 R7 2 A7 1 0. 0 H 5 R8 3 A8 1 180. 0 H 7 R9 4 A9 2 180. 0 Variables: R2 1.34371 R3 1.36902 R4 1.34371 R5 1.40509 R6 1.0911 R7 1.36902 R8 1.08507 R9 1.0911 A3 100.57039 A4 151.63019 A5 123.64784 A6 116.30749 A7 100.57041 A8 120.03332 A9 116.30751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.3437 calculate D2E/DX2 analytically ! ! R3 1.369 calculate D2E/DX2 analytically ! ! R4 1.3437 calculate D2E/DX2 analytically ! ! R5 1.4051 calculate D2E/DX2 analytically ! ! R6 1.0911 calculate D2E/DX2 analytically ! ! R7 1.369 calculate D2E/DX2 analytically ! ! R8 1.0851 calculate D2E/DX2 analytically ! ! R9 1.0911 calculate D2E/DX2 analytically ! ! A3 100.5704 calculate D2E/DX2 analytically ! ! A4 151.6302 calculate D2E/DX2 analytically ! ! A5 123.6478 calculate D2E/DX2 analytically ! ! A6 116.3075 calculate D2E/DX2 analytically ! ! A7 100.5704 calculate D2E/DX2 analytically ! ! A8 120.0333 calculate D2E/DX2 analytically ! ! A9 116.3075 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 N 2 2 B 1 1.343712( 1) 3 3 C 1 1.369016( 2) 2 100.570( 9) 4 4 N 2 1.343712( 3) 1 151.630( 10) 3 0.000( 16) 0 5 5 C 3 1.405090( 4) 1 123.648( 11) 2 0.000( 17) 0 6 6 H 3 1.091098( 5) 1 116.307( 12) 2 180.000( 18) 0 7 7 C 4 1.369016( 6) 2 100.570( 13) 1 0.000( 19) 0 8 8 H 5 1.085075( 7) 3 120.033( 14) 1 180.000( 20) 0 9 9 H 7 1.091098( 8) 4 116.308( 15) 2 180.000( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.000000 2 5 0.000000 0.000000 1.343712 3 6 1.345784 0.000000 -0.251137 4 7 0.638479 0.000000 2.526043 5 6 2.325684 0.000000 0.755876 6 1 1.641716 0.000000 -1.301336 7 6 1.941963 0.000000 2.107555 8 1 3.377675 0.000000 0.489976 9 1 2.701367 0.000000 2.891010 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.343712 0.000000 3 C 1.369016 2.086786 0.000000 4 N 2.605484 1.343712 2.865835 0.000000 5 C 2.445436 2.398825 1.405090 2.445435 0.000000 6 H 2.094924 3.113119 1.091098 3.956680 2.167933 7 C 2.865835 2.086787 2.432870 1.369016 1.405090 8 H 3.413029 3.483899 2.162829 3.413029 1.085075 9 H 3.956680 3.113119 3.422088 2.094924 2.167933 6 7 8 9 6 H 0.000000 7 C 3.422088 0.000000 8 H 2.494465 2.162829 0.000000 9 H 4.324191 1.091098 2.494465 0.000000 Interatomic angles: B2-N1-C3=100.5704 N1-B2-N4=151.6302 N1-C3-C5=123.6478 N1-C3-H6=116.3075 C5-C3-H6=120.0447 B2-N4-C7=100.5704 C3-C5-H8=120.0333 N4-C7-H9=116.3075 Stoichiometry C3H3BN2 Framework group CS[SG(C3H3BN2)] Deg. of freedom 15 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 7 -1.302742 0.853553 0.000000 2 5 0.000000 1.182832 0.000000 3 6 -1.216435 -0.512740 0.000000 4 7 1.302742 0.853553 0.000000 5 6 0.000000 -1.215993 0.000000 6 1 -2.162095 -1.057001 0.000000 7 6 1.216435 -0.512740 0.000000 8 1 0.000000 -2.301067 0.000000 9 1 2.162095 -1.057002 0.000000 ---------------------------------------------------------- Rotational constants (GHZ): 7.5373819 5.4655730 3.1682115 Isotopes: N-14,B-11,C-12,N-14,C-12,H-1,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted basis functions of A' symmetry. There are 24 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. 96 basis functions 180 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.5080463400 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.742D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (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') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -248.914792729 A.U. after 16 cycles Convg = 0.2019D-08 -V/T = 2.0024 S**2 = 0.0000 Range of M.O.s used for correlation: 7 96 NBasis= 96 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 90 NOA= 14 NOB= 14 NVA= 76 NVB= 76 Semi-Direct transformation. ModeAB= 4 MOrb= 20 LenV= 3729257 LASXX= 3158845 LTotXX= 3158845 LenRXX= 6447005 LTotAB= 3288160 MaxLAS= 8939520 LenRXY= 0 NonZer= 9605850 LenScr= 18138032 LnRSAI= 8939520 LnScr1= 17579177 MaxDsk= 209715200 Total= 51103734 SrtSym= F JobTyp=0 Pass 1: I= 1 to 20. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3898663479D-01 E2= -0.1048528384D+00 alpha-beta T2 = 0.1988119246D+00 E2= -0.5581738080D+00 beta-beta T2 = 0.3898663479D-01 E2= -0.1048528384D+00 ANorm= 0.1129949200D+01 E2= -0.7678794847D+00 EUMP2= -0.24968267221388D+03 G2DrvN: can do 9 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 27 vectors were produced by pass 6. 9 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 201 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 30 IRICut= 30 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 = 4620800 WUsed= 5832659 WInt= 7680 WEnd= 51352064 Dk804= 8779520 Dk1111= 37937088 Dk1112= 28648960 MaxDsk= 209715200 LAFull= 4620800 LimDsk= 209715200 NUsed= 81816019 61172179 44268499 43333459 36758995 32376019 In DefCFB: NBatch= 1, ICI= 20, ICA= 76, LFMax= 11 Large arrays: LIAPS= 56033280, LIARS= 15321600 words. Semi-Direct transformation. ModeAB= 2 MOrb= 20 LenV= 3734066 LASXX= 7490845 LTotXX= 7490845 LenRXX= 7490845 LTotAB= 7735680 MaxLAS= 8939520 LenRXY= 8939520 NonZer= 14981690 LenScr= 26206601 LnRSAI= 0 LnScr1= 0 MaxDsk= 209715200 Total= 42636966 SrtSym= F JobTyp=0 Pass 1: I= 1 to 20. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3898663479D-01 E2= -0.1048528384D+00 alpha-beta T2 = 0.1988119246D+00 E2= -0.5581738080D+00 beta-beta T2 = 0.3898663479D-01 E2= -0.1048528384D+00 ANorm= 0.1597989483D+01 E2= -0.7678794847D+00 EUMP2= -0.24968267221388D+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= 2 MinRaf= 0 MaxRaf= 2. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. G2DrvN: can do 9 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Would need an additional 18134624 words for in-memory AO integral storage. DD1Dir will call FoFDir 2 times, MxPair= 286 NAB= 210 NAA= 0 NBB= 0. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 286 IRICut= 286 DoRegI=T DoRafI=T ISym2E=-1 JSym2E=1. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0010 0.0010 3.8051 4.1715 4.4143 Low frequencies --- 406.5466 423.2221 487.9609 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 -- 406.5466 423.2221 487.9609 Red. masses -- 3.8459 4.3664 8.9188 Frc consts -- 0.3745 0.4608 1.2512 IR Inten -- 0.0000 7.1065 11.6957 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 7 0.00 0.00 0.26 0.00 0.00 -0.14 0.29 -0.28 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.41 0.19 0.00 0.00 3 6 0.00 0.00 -0.23 0.00 0.00 -0.12 -0.29 -0.21 0.00 4 7 0.00 0.00 -0.26 0.00 0.00 -0.14 0.29 0.28 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.28 -0.22 0.00 0.00 6 1 0.00 0.00 -0.62 0.00 0.00 -0.56 -0.39 -0.04 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.12 -0.29 0.21 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.24 0.17 0.00 0.00 9 1 0.00 0.00 0.62 0.00 0.00 -0.56 -0.39 0.04 0.00 4 5 6 A" A' A" Frequencies -- 614.3747 628.5721 807.2875 Red. masses -- 4.7053 10.8016 1.1712 Frc consts -- 1.0464 2.5145 0.4497 IR Inten -- 23.8767 28.8481 40.1069 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 7 0.00 0.00 0.20 0.30 -0.11 0.00 0.00 0.00 -0.02 2 5 0.00 0.00 -0.31 0.00 0.76 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 -0.20 0.16 -0.08 0.00 0.00 0.00 0.06 4 7 0.00 0.00 0.20 -0.30 -0.11 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.27 0.00 -0.26 0.00 0.00 0.00 0.07 6 1 0.00 0.00 -0.55 0.06 0.10 0.00 0.00 0.00 -0.25 7 6 0.00 0.00 -0.20 -0.16 -0.08 0.00 0.00 0.00 0.06 8 1 0.00 0.00 0.23 0.00 -0.26 0.00 0.00 0.00 -0.93 9 1 0.00 0.00 -0.55 -0.06 0.10 0.00 0.00 0.00 -0.25 7 8 9 A' A" A" Frequencies -- 905.9264 926.6083 962.8803 Red. masses -- 6.9169 1.4101 1.3944 Frc consts -- 3.3446 0.7134 0.7617 IR Inten -- 12.1328 2.4626 0.0000 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 7 -0.06 0.20 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 2 5 0.00 -0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.00 3 6 0.29 0.09 0.00 0.00 0.00 -0.11 0.00 0.00 0.13 4 7 0.06 0.20 0.00 0.00 0.00 0.01 0.00 0.00 0.02 5 6 0.00 -0.47 0.00 0.00 0.00 0.11 0.00 0.00 0.00 6 1 0.18 0.30 0.00 0.00 0.00 0.62 0.00 0.00 -0.69 7 6 -0.29 0.09 0.00 0.00 0.00 -0.11 0.00 0.00 -0.13 8 1 0.00 -0.48 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 9 1 -0.18 0.30 0.00 0.00 0.00 0.62 0.00 0.00 0.69 10 11 12 A' A' A' Frequencies -- 1035.1135 1075.6379 1114.3064 Red. masses -- 7.8735 3.2257 1.7416 Frc consts -- 4.9704 2.1989 1.2741 IR Inten -- 0.1130 3.6400 5.5894 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 7 0.29 -0.13 0.00 0.20 0.06 0.00 0.00 0.13 0.00 2 5 0.00 -0.32 0.00 0.00 -0.14 0.00 0.01 0.00 0.00 3 6 0.28 0.14 0.00 -0.18 0.03 0.00 -0.06 -0.09 0.00 4 7 -0.29 -0.13 0.00 -0.20 0.06 0.00 0.00 -0.13 0.00 5 6 0.00 0.30 0.00 0.00 -0.13 0.00 0.07 0.00 0.00 6 1 0.38 0.00 0.00 -0.43 0.46 0.00 -0.13 0.03 0.00 7 6 -0.28 0.14 0.00 0.18 0.03 0.00 -0.06 0.09 0.00 8 1 0.00 0.33 0.00 0.00 -0.14 0.00 0.95 0.00 0.00 9 1 -0.38 0.00 0.00 0.43 0.46 0.00 -0.13 -0.03 0.00 13 14 15 A' A' A' Frequencies -- 1238.4059 1373.6841 1390.2809 Red. masses -- 2.7622 2.0384 1.2894 Frc consts -- 2.4959 2.2663 1.4684 IR Inten -- 38.6299 90.8894 0.0777 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 7 -0.04 -0.14 0.00 0.09 0.15 0.00 0.01 0.00 0.00 2 5 0.05 0.00 0.00 0.00 -0.03 0.00 -0.09 0.00 0.00 3 6 -0.05 0.21 0.00 -0.03 -0.10 0.00 0.07 -0.07 0.00 4 7 -0.04 0.14 0.00 -0.09 0.15 0.00 0.01 0.00 0.00 5 6 0.13 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 6 1 -0.16 0.39 0.00 0.26 -0.62 0.00 -0.31 0.62 0.00 7 6 -0.05 -0.21 0.00 0.03 -0.10 0.00 0.07 0.07 0.00 8 1 0.70 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 9 1 -0.16 -0.39 0.00 -0.26 -0.62 0.00 -0.31 -0.62 0.00 16 17 18 A' A' A' Frequencies -- 1508.1976 1549.7984 1703.6293 Red. masses -- 3.0242 2.8611 10.5654 Frc consts -- 4.0530 4.0489 18.0671 IR Inten -- 37.8094 51.0449 85.0188 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 7 -0.04 0.03 0.00 0.00 -0.09 0.00 -0.30 -0.05 0.00 2 5 0.14 0.00 0.00 0.00 0.01 0.00 0.75 0.00 0.00 3 6 -0.13 -0.05 0.00 -0.11 0.23 0.00 0.14 -0.14 0.00 4 7 -0.04 -0.03 0.00 0.00 -0.09 0.00 -0.30 0.05 0.00 5 6 0.34 0.00 0.00 0.00 -0.16 0.00 -0.27 0.00 0.00 6 1 -0.23 0.07 0.00 0.31 -0.55 0.00 -0.05 0.22 0.00 7 6 -0.13 0.05 0.00 0.11 0.23 0.00 0.14 0.14 0.00 8 1 -0.83 0.00 0.00 0.00 -0.19 0.00 0.12 0.00 0.00 9 1 -0.23 -0.07 0.00 -0.31 -0.55 0.00 -0.05 -0.22 0.00 19 20 21 A' A' A' Frequencies -- 3197.2720 3200.1589 3268.3846 Red. masses -- 1.0896 1.0916 1.0953 Frc consts -- 6.5623 6.5868 6.8939 IR Inten -- 12.4398 18.9497 2.6579 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.01 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.09 0.00 6 1 0.61 0.34 0.00 0.61 0.34 0.00 -0.10 -0.05 0.00 7 6 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.01 0.00 0.00 8 1 0.00 -0.16 0.00 -0.01 0.00 0.00 0.00 -0.98 0.00 9 1 -0.61 0.34 0.00 0.61 -0.34 0.00 0.10 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 5 and mass 11.00931 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 78.03893 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 239.43873 330.20164 569.64037 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 0.36174 0.26230 0.15205 ROTATIONAL CONSTANTS (GHZ) 7.53738 5.46557 3.16821 Zero-point vibrational energy 166390.1 (Joules/Mol) 39.76819 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 4 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 584.93 608.92 702.06 883.94 904.37 (KELVIN) 1161.50 1303.42 1333.17 1385.36 1489.29 1547.59 1603.23 1781.78 1976.41 2000.29 2169.95 2229.80 2451.13 4600.13 4604.29 4702.45 Zero-point correction= 0.063375 (Hartree/Particle) Thermal correction to Energy= 0.067673 Thermal correction to Enthalpy= 0.068617 Thermal correction to Gibbs Free Energy= 0.036065 Sum of electronic and zero-point Energies= -249.619298 Sum of electronic and thermal Energies= -249.614999 Sum of electronic and thermal Enthalpies= -249.614055 Sum of electronic and thermal Free Energies= -249.646607 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 42.465 15.591 68.511 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 38.979 ROTATIONAL 0.889 2.981 25.313 VIBRATIONAL 40.688 9.629 4.218 VIBRATION 1 0.771 1.456 0.939 VIBRATION 2 0.785 1.420 0.881 VIBRATION 3 0.844 1.277 0.689 VIBRATION 4 0.974 1.001 0.426 Q LOG10(Q) LN(Q) TOTAL BOT 0.257762D-16 -16.588781 -38.767589 TOTAL V=0 0.364194D+13 12.561333 28.353029 VIB (BOT) 0.125215D-28 -28.902345 -66.550108 VIB (BOT) 1 0.436307D+00 -0.360208 -0.829409 VIB (BOT) 2 0.413866D+00 -0.383140 -0.882213 VIB (BOT) 3 0.340400D+00 -0.468011 -1.077634 VIB (BOT) 4 0.239446D+00 -0.620793 -1.429429 VIB (V=0) 0.176917D+01 0.247769 0.570510 VIB (V=0) 1 0.116360D+01 0.065803 0.151518 VIB (V=0) 2 0.114906D+01 0.060344 0.138948 VIB (V=0) 3 0.110487D+01 0.043313 0.099731 VIB (V=0) 4 0.105438D+01 0.022996 0.052950 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.270974D+08 7.432927 17.114948 ROTATIONAL 0.759690D+05 4.880637 11.238081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012151 0.000000000 0.000021124 2 5 -0.000051074 0.000000000 0.000012960 3 6 0.000141483 0.000000000 -0.000010455 4 7 0.000000544 0.000000000 -0.000024326 5 6 -0.000157817 0.000000000 0.000039875 6 1 -0.000042921 0.000000000 0.000012765 7 6 0.000129505 0.000000000 -0.000058067 8 1 0.000011979 0.000000000 -0.000003043 9 1 -0.000043851 0.000000000 0.000009166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157817 RMS 0.000052667 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 B 1 -0.000060( 1) 3 C 1 -0.000054( 2) 2 -0.000345( 9) 4 N 2 -0.000023( 3) 1 -0.000256( 10) 3 0.000000( 16) 0 5 C 3 -0.000075( 4) 1 -0.000346( 11) 2 0.000000( 17) 0 6 H 3 -0.000024( 5) 1 -0.000078( 12) 2 0.000000( 18) 0 7 C 4 0.000097( 6) 2 0.000025( 13) 1 0.000000( 19) 0 8 H 5 0.000012( 7) 3 0.000000( 14) 1 0.000000( 20) 0 9 H 7 -0.000024( 8) 4 -0.000078( 15) 2 0.000000( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000345702 RMS 0.000127218 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (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 -- -15.56591 -15.56590 -11.32270 -11.32269 -11.23889 Alpha occ. eigenvalues -- -7.65362 -1.25840 -1.19377 -1.02652 -0.87742 Alpha occ. eigenvalues -- -0.78949 -0.68862 -0.65833 -0.58441 -0.58029 Alpha occ. eigenvalues -- -0.55522 -0.48749 -0.43583 -0.42573 -0.34895 Alpha virt. eigenvalues -- 0.09361 0.11835 0.16687 0.23995 0.29172 Alpha virt. eigenvalues -- 0.31287 0.32422 0.34696 0.37595 0.45956 Alpha virt. eigenvalues -- 0.48166 0.56119 0.57886 0.60591 0.61543 Alpha virt. eigenvalues -- 0.75429 0.76292 0.78774 0.79865 0.81273 Alpha virt. eigenvalues -- 0.85309 0.85970 0.90220 1.01299 1.01821 Alpha virt. eigenvalues -- 1.04086 1.04379 1.08037 1.08111 1.09582 Alpha virt. eigenvalues -- 1.15676 1.16723 1.20164 1.21839 1.30053 Alpha virt. eigenvalues -- 1.32824 1.37377 1.39722 1.42659 1.54470 Alpha virt. eigenvalues -- 1.62164 1.66751 1.67080 1.72936 1.78320 Alpha virt. eigenvalues -- 1.82161 1.86292 1.87577 2.07465 2.15563 Alpha virt. eigenvalues -- 2.23807 2.29326 2.31671 2.40687 2.46382 Alpha virt. eigenvalues -- 2.53793 2.54207 2.55013 2.69568 2.74977 Alpha virt. eigenvalues -- 2.75037 2.83266 2.85037 2.91986 2.95859 Alpha virt. eigenvalues -- 2.96906 3.17371 3.29966 3.34168 3.41767 Alpha virt. eigenvalues -- 4.02075 4.44666 4.47555 4.57396 4.58112 Alpha virt. eigenvalues -- 4.87917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.574020 0.606358 0.474643 -0.013633 -0.069153 -0.043285 2 B 0.606358 3.389795 -0.054574 0.606358 -0.072147 0.005581 3 C 0.474643 -0.054574 4.697095 -0.017407 0.508909 0.397953 4 N -0.013633 0.606358 -0.017407 6.574020 -0.069153 -0.000188 5 C -0.069153 -0.072147 0.508909 -0.069153 5.273311 -0.055147 6 H -0.043285 0.005581 0.397953 -0.000188 -0.055147 0.470665 7 C -0.017407 -0.054574 -0.059339 0.474644 0.508909 0.001948 8 H 0.002125 0.001483 -0.022975 0.002125 0.375449 0.000394 9 H -0.000188 0.005581 0.001948 -0.043285 -0.055147 -0.000078 7 8 9 1 N -0.017407 0.002125 -0.000188 2 B -0.054574 0.001483 0.005581 3 C -0.059339 -0.022975 0.001948 4 N 0.474644 0.002125 -0.043285 5 C 0.508909 0.375449 -0.055147 6 H 0.001948 0.000394 -0.000078 7 C 4.697094 -0.022975 0.397953 8 H -0.022975 0.449136 0.000394 9 H 0.397953 0.000394 0.470665 Total atomic charges: 1 1 N -0.513480 2 B 0.566138 3 C 0.073747 4 N -0.513480 5 C -0.345830 6 H 0.222157 7 C 0.073747 8 H 0.214844 9 H 0.222157 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.513480 2 B 0.566138 3 C 0.295904 4 N -0.513480 5 C -0.130986 6 H 0.000000 7 C 0.295904 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 389.8238 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= -2.0005 Z= 0.0000 Tot= 2.0005 Quadrupole moment (Debye-Ang): XX= -37.3498 YY= -30.5433 ZZ= -35.5914 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.0709 ZZZ= 0.0000 XYY= 0.0000 XXY= -19.0703 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.8719 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -280.2995 YYYY= -187.8661 ZZZZ= -36.3562 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.4572 XXZZ= -55.4042 YYZZ= -44.8456 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.875080463400D+02 E-N=-9.560100527895D+02 KE= 2.483247409951D+02 Symmetry A' KE= 2.412974621310D+02 Symmetry A" KE= 7.027278864157D+00 Exact polarizability: 61.315 0.000 55.862 0.000 0.000 21.921 Approx polarizability: 58.962 0.000 54.422 0.000 0.000 23.566 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 0.98375 R3 0.17674 0.64368 R4 0.38354 -0.02854 0.77959 R5 -0.24223 0.07005 -0.16182 0.56894 R6 0.00127 0.01347 0.00274 0.00158 0.36068 R7 -0.22115 -0.09546 -0.02951 0.01120 0.00165 R8 -0.00155 0.00843 -0.00561 0.00831 0.00044 R9 0.00681 -0.00602 0.00892 -0.00889 0.00009 A3 2.09716 1.05485 1.20111 -0.73954 -0.00106 A4 1.82401 0.51312 1.26863 -0.82891 0.00281 A5 0.89339 0.76723 0.39421 -0.19373 -0.02480 A6 0.00277 0.06713 -0.01176 -0.01968 -0.00608 A7 1.06153 0.04665 0.96050 -0.62379 0.00833 A8 -0.02029 -0.05462 0.02470 -0.00394 -0.00004 A9 -0.04535 0.03508 -0.04878 0.05635 -0.00128 R7 R8 R9 A3 A4 R7 0.55999 R8 -0.00813 0.37523 R9 0.02038 0.00044 0.36068 A3 -0.98028 0.02599 0.01395 9.95333 A4 -0.70048 0.00347 0.03019 7.89919 7.16682 A5 -0.59843 0.03815 -0.00880 5.22332 3.64807 A6 -0.00425 0.00054 -0.00128 -0.00531 -0.03559 A7 -0.15954 -0.01487 0.04054 4.07089 4.19927 A8 0.05433 0.00000 0.00004 -0.26748 -0.10860 A9 0.03334 0.00054 -0.00608 -0.11646 -0.23206 A5 A6 A7 A8 A9 A5 3.63185 A6 0.13997 0.28637 A7 1.40786 -0.03749 3.19971 A8 -0.23178 0.00258 0.04746 0.23782 A9 0.02843 0.00685 -0.26463 -0.00258 0.28637 Eigenvalues --- 0.14069 0.15579 0.20231 0.24959 0.29537 Eigenvalues --- 0.34598 0.35864 0.36104 0.37476 0.45528 Eigenvalues --- 0.48150 0.53818 0.57213 2.83087 22.03267 Angle between quadratic step and forces= 69.54 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.53925 -0.00006 0.00000 -0.00003 -0.00003 2.53922 R3 2.58706 -0.00005 0.00000 0.00006 0.00006 2.58712 R4 2.53925 -0.00002 0.00000 -0.00003 -0.00003 2.53922 R5 2.65524 -0.00008 0.00000 -0.00018 -0.00018 2.65505 R6 2.06188 -0.00002 0.00000 -0.00008 -0.00008 2.06179 R7 2.58706 0.00010 0.00000 0.00006 0.00006 2.58712 R8 2.05049 0.00001 0.00000 0.00005 0.00005 2.05054 R9 2.06188 -0.00002 0.00000 -0.00008 -0.00008 2.06179 A3 1.75528 -0.00034 0.00000 0.00020 0.00020 1.75548 A4 2.64645 -0.00026 0.00000 -0.00032 -0.00032 2.64613 A5 2.15806 -0.00035 0.00000 -0.00014 -0.00014 2.15793 A6 2.02995 -0.00008 0.00000 -0.00024 -0.00024 2.02971 A7 1.75528 0.00003 0.00000 0.00020 0.00020 1.75548 A8 2.09498 0.00000 0.00000 -0.00010 -0.00010 2.09488 A9 2.02995 -0.00008 0.00000 -0.00024 -0.00024 2.02971 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-6.276815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.3437 -DE/DX = -0.0001 ! ! R3 1.369 -DE/DX = -0.0001 ! ! R4 1.3437 -DE/DX = 0. ! ! R5 1.4051 -DE/DX = -0.0001 ! ! R6 1.0911 -DE/DX = 0. ! ! R7 1.369 -DE/DX = 0.0001 ! ! R8 1.0851 -DE/DX = 0. ! ! R9 1.0911 -DE/DX = 0. ! ! A3 100.5704 -DE/DX = -0.0003 ! ! A4 151.6302 -DE/DX = -0.0003 ! ! A5 123.6478 -DE/DX = -0.0003 ! ! A6 116.3075 -DE/DX = -0.0001 ! ! A7 100.5704 -DE/DX = 0. ! ! A8 120.0333 -DE/DX = 0. ! ! A9 116.3075 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|RMP2-FC|6-31G(d)|C3H3B1N2|PCUSER|25-Nov-1995|1||# HF /6-31G* FREQ MP2||Aromatic N2 Boron sticky thing||0,1|N|B,1,R2|C,1,R3, 2,A3|N,2,R4,1,A4,3,0.,0|C,3,R5,1,A5,2,0.,0|H,3,R6,1,A6,2,180.,0|C,4,R7 ,2,A7,1,0.,0|H,5,R8,3,A8,1,180.,0|H,7,R9,4,A9,2,180.,0||R2=1.34371199| R3=1.36901583|R4=1.34371204|R5=1.40509039|R6=1.09109783|R7=1.36901565| R8=1.08507484|R9=1.09109785|A3=100.57038873|A4=151.63019422|A5=123.647 84083|A6=116.30749062|A7=100.57040952|A8=120.03332252|A9=116.30750739| |Version=486-Windows-G94RevB.2|State=1-A'|HF=-248.9147927|MP2=-249.682 6722|RMSD=2.019e-009|RMSF=5.267e-005|Dipole=0.7270645,0.,-0.1837715|Di poleDeriv=-0.8586256,0.,-0.2025254,0.,-0.3018593,0.,0.2040963,0.,-0.38 87392,0.639557,0.,-0.0590738,0.,0.4446376,0.,-0.0590737,0.,0.4207725,0 .6520344,0.,0.3215266,0.,-0.0486251,0.,-0.0251978,0.,0.5115673,-0.7531 926,0.,0.3993364,0.,-0.3018592,0.,-0.0072855,0.,-0.4941725,-0.1290436, 0.,-0.1628514,0.,-0.1032671,0.,-0.1628514,0.,-0.7321778,0.03374,0.,0.0 723715,0.,0.0982874,0.,0.057938,0.,-0.0659315,0.4964271,0.,-0.3133504, 0.,-0.048625,0.,0.0333741,0.,0.6671751,-0.0376516,0.,0.0291891,0.,0.16 30235,0.,0.029189,0.,0.0704526,-0.0432451,0.,-0.0846226,0.,0.0982873,0 .,-0.0701891,0.,0.0110536|Polar=56.1898334,0.,21.9208402,1.2954504,0., 60.9876294|PG=CS [SG(C3H3B1N2)]|NImag=0||0.40234948,0.,0.05562072,-0.0 6354409,0.,0.52567986,-0.03937708,0.,0.00818748,0.25572375,0.,-0.04028 379,0.,0.,0.07183731,-0.03025601,0.,-0.40303434,0.14625007,0.,0.797373 49,-0.31112895,0.,0.03784439,-0.00260014,0.,0.10380923,0.62229812,0.,- 0.05021642,0.,0.,-0.00318337,0.,0.,0.14630602,0.08397403,0.,-0.0877992 8,0.02848074,0.,-0.02823308,-0.02575382,0.,0.74015721,0.06074054,0.,-0 .06355283,-0.11225605,0.,-0.12676919,-0.07286296,0.,-0.02792679,0.4833 2990,0.,0.00931014,0.,0.,-0.04028382,0.,0.,0.00528982,0.,0.,0.05562071 ,0.00276256,0.,-0.05183056,-0.16521267,0.,-0.33015518,-0.02904748,0.,0 .00240303,0.08641389,0.,0.44469972,-0.05588765,0.,0.00340276,-0.029601 65,0.,-0.01038573,-0.21460383,0.,-0.12832033,-0.01479724,0.,0.03432956 ,0.77556567,0.,0.01614923,0.,0.,-0.00661377,0.,0.,-0.05747828,0.,0.,0. 01614924,0.,0.,0.10290903,-0.04176150,0.,0.05507523,-0.01038574,0.,-0. 06806613,-0.07061395,0.,-0.24972634,0.07949383,0.,0.01398477,-0.025924 76,0.,0.67955105,-0.02423323,0.,0.03163052,-0.00310892,0.,0.00592430,- 0.06804691,0.,0.06276210,0.00088074,0.,-0.00019901,0.00953383,0.,-0.02 246260,0.08739842,0.,0.00099674,0.,0.,0.00901102,0.,0.,-0.04246328,0., 0.,-0.00233401,0.,0.,0.00602146,0.,0.,0.02476150,0.00721401,0.,0.00068 995,0.00087450,0.,0.00178288,0.06121405,0.,-0.32633824,-0.00058941,0., 0.00068676,0.00894407,0.,-0.01440984,-0.07403917,0.,0.34064936,-0.0320 4904,0.,0.04765219,-0.06369702,0.,-0.08465811,0.06072358,0.,-0.0051514 4,-0.31163801,0.,0.08303218,-0.13936060,0.,0.01101458,-0.00351971,0.,- 0.00388817,0.67044343,0.,0.00528981,0.,0.,-0.00318338,0.,0.,-0.0013963 1,0.,0.,-0.05021640,0.,0.,-0.05747828,0.,0.,0.00718624,0.,0.,0.1463060 2,0.04653148,0.,-0.03841086,-0.00932962,0.,0.03286377,-0.05779624,0.,- 0.05584259,0.03690257,0.,-0.08729064,0.06872096,0.,-0.32496960,-0.0027 1696,0.,-0.00242228,0.06340053,0.,0.69201233,-0.00158064,0.,-0.0015603 2,-0.00023589,0.,-0.00157050,-0.01326854,0.,0.01025102,0.00144985,0.,0 .00036107,-0.34062843,0.,0.07124042,0.00050139,0.,-0.00029596,-0.00270 577,0.,-0.00295179,0.35609522,0.,0.00546758,0.,0.,0.00368877,0.,0.,-0. 00404441,0.,0.,0.00546758,0.,0.,-0.02568009,0.,0.,-0.00201387,0.,0.,-0 .00404441,0.,0.,0.02317271,-0.00525076,0.,-0.00077091,-0.00157050,0.,- 0.00605237,-0.02251188,0.,0.01081089,0.00405152,0.,-0.00380140,0.07124 041,0.,-0.07678325,0.00047480,0.,0.00026311,0.02981111,0.,0.00024812,- 0.07571065,0.,0.07569414,0.00116658,0.,-0.00006010,-0.00484700,0.,-0.0 0234407,-0.00051037,0.,0.00168450,-0.03484677,0.,-0.01244010,0.0097799 0,0.,0.00939973,0.00059437,0.,0.00056607,-0.17819686,0.,-0.14276091,0. 00037282,0.,-0.00053404,0.20648733,0.,-0.00233401,0.,0.,0.00901103,0., 0.,0.00718624,0.,0.,0.00099673,0.,0.,0.00602146,0.,0.,-0.00116580,0.,0 .,-0.04246329,0.,0.,-0.00201386,0.,0.,0.02476151,0.00033029,0.,0.00040 092,0.00270574,0.,0.00352096,0.00285571,0.,-0.00543161,0.01197641,0.,0 .01130350,-0.02200694,0.,-0.01465590,-0.00137398,0.,-0.00090171,-0.141 21286,0.,-0.21618826,0.00023671,0.,0.00039168,0.14648892,0.,0.22156042 ||-0.00001215,0.,-0.00002112,0.00005107,0.,-0.00001296,-0.00014148,0., 0.00001045,-0.00000054,0.,0.00002433,0.00015782,0.,-0.00003988,0.00004 292,0.,-0.00001277,-0.00012950,0.,0.00005807,-0.00001198,0.,0.00000304 ,0.00004385,0.,-0.00000917|||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 2 days 9 hours 36 minutes 13.0 seconds. File lengths (MBytes): RWF= 634 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94