Entering Link 1 = C:\G09W\l1.exe PID= 636. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 10-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\BH3_OPT_631g_dp.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19453 0. H -1.03449 -0.59726 0. H 1.03449 -0.59726 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 estimate D2E/DX2 ! ! R2 R(1,3) 1.1945 estimate D2E/DX2 ! ! R3 R(1,4) 1.1945 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194527 0.000000 3 1 0 -1.034491 -0.597264 0.000000 4 1 0 1.034491 -0.597264 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194527 0.000000 3 H 1.194527 2.068982 0.000000 4 H 1.194527 2.068982 2.068982 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Rotational constants (GHZ): 234.2872333 234.2872260 117.1436148 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123209763 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153172062 A.U. after 9 cycles Convg = 0.6942D-08 -V/T = 2.0116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.77209 -0.51220 -0.35057 -0.35057 Alpha virt. eigenvalues -- -0.06614 0.16743 0.17877 0.17877 0.38144 Alpha virt. eigenvalues -- 0.38144 0.44397 0.47441 0.90233 0.90233 Alpha virt. eigenvalues -- 0.91153 1.17088 1.17088 1.57426 1.61833 Alpha virt. eigenvalues -- 1.61833 2.00622 2.21078 2.39016 2.39016 Alpha virt. eigenvalues -- 2.54839 2.54839 2.99706 3.23990 3.23990 Alpha virt. eigenvalues -- 3.46456 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673748 0.410436 0.410436 0.410436 2 H 0.410436 0.671911 -0.025350 -0.025350 3 H 0.410436 -0.025350 0.671914 -0.025351 4 H 0.410436 -0.025350 -0.025351 0.671914 Mulliken atomic charges: 1 1 B 0.094944 2 H -0.031646 3 H -0.031649 4 H -0.031649 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0244 YY= -9.0244 ZZ= -6.9851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6797 ZZ= 1.3595 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1155 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1155 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6048 YYYY= -22.6048 ZZZZ= -6.6356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5349 XXZZ= -5.1061 YYZZ= -5.1061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412320976262D+00 E-N=-7.539200401027D+01 KE= 2.631128795326D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000001074 0.000000000 2 1 0.000000000 -0.001049281 0.000000000 3 1 0.000908827 0.000524104 0.000000000 4 1 -0.000908827 0.000524104 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049281 RMS 0.000524587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001049281 RMS 0.000686845 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25069 R2 0.00000 0.25069 R3 0.00000 0.00000 0.25069 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25069 0.25069 Eigenvalues --- 0.25069 RFO step: Lambda=-1.31727719D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25733 -0.00105 0.00000 -0.00419 -0.00419 2.25314 R2 2.25733 -0.00105 0.00000 -0.00418 -0.00418 2.25315 R3 2.25733 -0.00105 0.00000 -0.00418 -0.00418 2.25315 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.004183 0.001800 NO RMS Displacement 0.002740 0.001200 NO Predicted change in Energy=-6.586386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000001 0.000000 2 1 0 0.000000 1.192314 0.000000 3 1 0 -1.032572 -0.596158 0.000000 4 1 0 1.032572 -0.596158 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192312 0.000000 3 H 1.192313 2.065148 0.000000 4 H 1.192313 2.065148 2.065144 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 235.1589821 235.1577185 117.5791752 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260883400 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1020451. SCF Done: E(RB3LYP) = -26.6153237445 A.U. after 6 cycles Convg = 0.2870D-09 -V/T = 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000501 0.000000000 2 1 0.000000000 0.000009450 0.000000000 3 1 -0.000008125 -0.000004975 0.000000000 4 1 0.000008125 -0.000004975 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009450 RMS 0.000004753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009524 RMS 0.000006221 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.54D-06 DEPred=-6.59D-06 R= 9.93D-01 SS= 1.41D+00 RLast= 7.25D-03 DXNew= 5.0454D-01 2.1745D-02 Trust test= 9.93D-01 RLast= 7.25D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25144 R2 0.00076 0.25146 R3 0.00076 0.00076 0.25146 A1 0.00001 0.00001 0.00001 0.16000 A2 0.00001 0.00001 0.00001 0.00000 0.16000 A3 -0.00003 -0.00003 -0.00003 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25069 0.25069 Eigenvalues --- 0.25297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.36554215D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99103 0.00897 Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25314 0.00001 0.00004 0.00000 0.00004 2.25318 R2 2.25315 0.00001 0.00004 0.00000 0.00004 2.25318 R3 2.25315 0.00001 0.00004 0.00000 0.00004 2.25318 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-5.356817D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0002 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0002 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9997 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000001 0.000000 2 1 0 0.000000 1.192314 0.000000 3 1 0 -1.032572 -0.596158 0.000000 4 1 0 1.032572 -0.596158 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192312 0.000000 3 H 1.192313 2.065148 0.000000 4 H 1.192313 2.065148 2.065144 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 235.1589821 235.1577185 117.5791752 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91302 1.17085 1.17085 1.57604 1.62063 Alpha virt. eigenvalues -- 1.62063 2.00618 2.21193 2.39235 2.39235 Alpha virt. eigenvalues -- 2.55215 2.55216 3.00185 3.24490 3.24491 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673011 0.410816 0.410816 0.410816 2 H 0.410816 0.671539 -0.025422 -0.025422 3 H 0.410816 -0.025422 0.671543 -0.025422 4 H 0.410816 -0.025422 -0.025422 0.671543 Mulliken atomic charges: 1 1 B 0.094541 2 H -0.031512 3 H -0.031515 4 H -0.031515 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0170 YY= -9.0170 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5338 YYYY= -22.5338 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0904 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426088339961D+00 E-N=-7.542495033235D+01 KE= 2.631796064329D+01 1|1|UNPC-CHWS-LAP86|FOpt|RB3LYP|6-31G(d,p)|B1H3|JS4310|10-Oct-2012|0|| # opt b3lyp/6-31g(d,p) geom=connectivity nosymm||BH3 optimisation||0,1 |B,0.,0.0000013638,0.|H,0.,1.1923135814,0.|H,-1.0325717587,-0.59615797 26,0.|H,1.0325717587,-0.5961579726,0.||Version=EM64W-G09RevC.01|HF=-26 .6153237|RMSD=2.870e-010|RMSF=4.753e-006|Dipole=0.,0.0000054,0.|Quadru pole=-0.5054781,-0.505463,1.0109411,0.,0.,0.|PG=CS [SG(B1H3)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 10 18:17:19 2012.