Entering Link 1 = C:\G09W\l1.exe PID= 3836. 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 17-Jan-2013 ****************************************** %chk=H:\COMPUTATIONAL LABS (P. HUNT)\bh3_at_631G.chk ---------------------------------------------- # opt freq rb3lyp/6-31g(d,p) geom=connectivity ---------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 Variables: B1 1.19447 B2 1.19447 B3 1.19447 A1 120.00001 A2 119.99998 D1 180. 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 0.000000 1.194470 3 1 0 1.034441 0.000000 -0.597235 4 1 0 -1.034441 0.000000 -0.597235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194470 0.000000 3 H 1.194470 2.068883 0.000000 4 H 1.194470 2.068883 2.068882 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.194470 0.000000 3 1 0 -1.034441 -0.597235 0.000000 4 1 0 1.034441 -0.597235 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3097178 234.3097178 117.1548589 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4126767058 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. 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=1020667. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153174285 A.U. after 9 cycles Convg = 0.1263D-08 -V/T = 2.0115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77207 -0.51220 -0.35058 -0.35058 Alpha virt. eigenvalues -- -0.06614 0.16746 0.17878 0.17878 0.38143 Alpha virt. eigenvalues -- 0.38143 0.44397 0.47440 0.90235 0.90235 Alpha virt. eigenvalues -- 0.91156 1.17088 1.17088 1.57431 1.61839 Alpha virt. eigenvalues -- 1.61839 2.00622 2.21081 2.39022 2.39022 Alpha virt. eigenvalues -- 2.54849 2.54849 2.99718 3.24003 3.24003 Alpha virt. eigenvalues -- 3.46451 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673733 0.410446 0.410446 0.410446 2 H 0.410446 0.671902 -0.025352 -0.025352 3 H 0.410446 -0.025352 0.671902 -0.025352 4 H 0.410446 -0.025352 -0.025352 0.671902 Mulliken atomic charges: 1 1 B 0.094930 2 H -0.031643 3 H -0.031643 4 H -0.031643 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): = 33.8968 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= -9.0242 YY= -9.0242 ZZ= -6.9849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6797 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= 0.1154 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1154 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6030 YYYY= -22.6030 ZZZZ= -6.6353 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5343 XXZZ= -5.1057 YYZZ= -5.1057 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412676705782D+00 E-N=-7.539285557394D+01 KE= 2.631146017401D+01 Symmetry A1 KE= 2.485717891485D+01 Symmetry A2 KE= 5.871861171562D-34 Symmetry B1 KE= 1.454281259160D+00 Symmetry B2 KE= 3.760117487280D-33 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.001021694 3 1 -0.000884813 0.000000000 0.000510847 4 1 0.000884813 0.000000000 0.000510847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021694 RMS 0.000510847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001021694 RMS 0.000668856 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 0.25073 R2 0.00000 0.25073 R3 0.00000 0.00000 0.25073 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 0.25073 0.25073 Eigenvalues --- 0.25073 RFO step: Lambda=-1.24896436D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00266746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.60D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25722 -0.00102 0.00000 -0.00407 -0.00407 2.25315 R2 2.25722 -0.00102 0.00000 -0.00407 -0.00407 2.25315 R3 2.25722 -0.00102 0.00000 -0.00407 -0.00407 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.004075 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-6.244822D-06 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 0.000000 1.192314 3 1 0 1.032574 0.000000 -0.596157 4 1 0 -1.032574 0.000000 -0.596157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192314 0.000000 3 H 1.192314 2.065148 0.000000 4 H 1.192314 2.065148 2.065148 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.192314 0.000000 3 1 0 -1.032574 -0.596157 0.000000 4 1 0 1.032574 -0.596157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1579401 235.1579401 117.5789701 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260818636 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 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. Initial guess orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) 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=1020667. SCF Done: E(RB3LYP) = -26.6153236276 A.U. after 6 cycles Convg = 0.2793D-09 -V/T = 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000009215 3 1 0.000007980 0.000000000 -0.000004607 4 1 -0.000007980 0.000000000 -0.000004607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009215 RMS 0.000004607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009215 RMS 0.000006032 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= -6.20D-06 DEPred=-6.24D-06 R= 9.93D-01 SS= 1.41D+00 RLast= 7.06D-03 DXNew= 5.0454D-01 2.1172D-02 Trust test= 9.93D-01 RLast= 7.06D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25149 R2 0.00076 0.25149 R3 0.00076 0.00076 0.25149 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= 1 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25073 0.25073 Eigenvalues --- 0.25301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.04359276D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99106 0.00894 Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.25D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25315 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-5.033874D-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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -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 0.000000 0.000000 2 1 0 0.000000 0.000000 1.192314 3 1 0 1.032574 0.000000 -0.596157 4 1 0 -1.032574 0.000000 -0.596157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192314 0.000000 3 H 1.192314 2.065148 0.000000 4 H 1.192314 2.065148 2.065148 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.192314 0.000000 3 1 0 -1.032574 -0.596157 0.000000 4 1 0 1.032574 -0.596157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1579401 235.1579401 117.5789701 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 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 2.55215 3.00185 3.24490 3.24490 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673016 0.410816 0.410816 0.410816 2 H 0.410816 0.671540 -0.025422 -0.025422 3 H 0.410816 -0.025422 0.671540 -0.025422 4 H 0.410816 -0.025422 -0.025422 0.671540 Mulliken atomic charges: 1 1 B 0.094537 2 H -0.031512 3 H -0.031512 4 H -0.031512 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= 1.3597 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= 7.426081863627D+00 E-N=-7.542493500053D+01 KE= 2.631795747746D+01 Symmetry A1 KE= 2.486141451088D+01 Symmetry A2 KE= 5.914863055318D-34 Symmetry B1 KE= 1.456542966588D+00 Symmetry B2 KE= 3.774433901414D-33 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: B H,1,B1 H,1,B2,2,A1 H,1,B3,3,A2,2,D1,0 Variables: B1=1.19231381 B2=1.19231381 B3=1.19231381 A1=120. A2=120. D1=180. 1|1|UNPC-CHWS-LAP62|FOpt|RB3LYP|6-31G(d,p)|B1H3|LKB110|17-Jan-2013|0|| # opt freq rb3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0 ,1|B,0.,0.,0.0000000006|H,-0.0000001848,0.,1.1923138079|H,1.0325741388 ,0.,-0.5961567431|H,-1.032573954,0.,-0.5961570631||Version=EM64W-G09Re vC.01|HF=-26.6153236|RMSD=2.793e-010|RMSF=4.607e-006|Dipole=0.,0.,0.|Q uadrupole=-0.5054689,1.0109378,-0.5054689,0.,0.,0.|PG=D03H [O(B1),3C2( H1)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 13:05:11 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\COMPUTATIONAL LABS (P. HUNT)\bh3_at_631G.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.,0.0000000006 H,0,-0.0000001848,0.,1.1923138079 H,0,1.0325741388,0.,-0.5961567431 H,0,-1.032573954,0.,-0.5961570631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1923 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1923 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 0.000000 1.192314 3 1 0 1.032574 0.000000 -0.596157 4 1 0 -1.032574 0.000000 -0.596157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192314 0.000000 3 H 1.192314 2.065148 0.000000 4 H 1.192314 2.065148 2.065148 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.192314 0.000000 3 1 0 -1.032574 -0.596157 0.000000 4 1 0 1.032574 -0.596157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1579401 235.1579401 117.5789701 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260818636 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 Initial guess read from the checkpoint file: H:\COMPUTATIONAL LABS (P. HUNT)\bh3_at_631G.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) 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=1020667. SCF Done: E(RB3LYP) = -26.6153236276 A.U. after 1 cycles Convg = 0.7672D-11 -V/T = 2.0113 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=929963. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.79D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.83D-07 5.52D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.70D-10 8.00D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.70D-14 1.08D-07. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 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 2.55215 3.00185 3.24490 3.24490 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673016 0.410816 0.410816 0.410816 2 H 0.410816 0.671540 -0.025422 -0.025422 3 H 0.410816 -0.025422 0.671540 -0.025422 4 H 0.410816 -0.025422 -0.025422 0.671540 Mulliken atomic charges: 1 1 B 0.094537 2 H -0.031512 3 H -0.031512 4 H -0.031512 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 APT atomic charges: 1 1 B 0.513677 2 H -0.171218 3 H -0.171224 4 H -0.171224 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 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= 1.3597 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= 7.426081863627D+00 E-N=-7.542493500004D+01 KE= 2.631795747725D+01 Symmetry A1 KE= 2.486141451074D+01 Symmetry A2 KE= 5.914863054966D-34 Symmetry B1 KE= 1.456542966515D+00 Symmetry B2 KE= 3.774433901022D-33 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.729 0.000 18.729 0.000 0.000 10.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1264 -1.1139 -0.0053 1.5824 9.8979 9.9603 Low frequencies --- 1162.9837 1213.1741 1213.1768 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" ?A ?A Frequencies -- 1162.9837 1213.1741 1213.1768 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9601 0.9601 IR Inten -- 92.5495 14.0545 14.0581 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 5 6 ?B ?A ?A Frequencies -- 2582.3205 2715.4948 2715.4959 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9596 4.8979 4.8979 IR Inten -- 0.0000 126.3286 126.3191 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 -0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 4 1 -0.50 0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67459 7.67459 15.34918 X 0.19849 0.98010 0.00000 Y 0.98010 -0.19849 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28579 11.28579 5.64289 Rotational constants (GHZ): 235.15794 235.15794 117.57897 Zero-point vibrational energy 69399.2 (Joules/Mol) 16.58681 (Kcal/Mol) Vibrational temperatures: 1673.27 1745.48 1745.49 3715.38 3906.99 (Kelvin) 3906.99 Zero-point correction= 0.026433 (Hartree/Particle) Thermal correction to Energy= 0.029317 Thermal correction to Enthalpy= 0.030261 Thermal correction to Gibbs Free Energy= 0.008881 Sum of electronic and zero-point Energies= -26.588891 Sum of electronic and thermal Energies= -26.586007 Sum of electronic and thermal Enthalpies= -26.585063 Sum of electronic and thermal Free Energies= -26.606442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.396 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.821950D-04 -4.085154 -9.406416 Total V=0 0.118318D+09 8.073051 18.588887 Vib (Bot) 0.701264D-12 -12.154118 -27.985892 Vib (V=0) 0.100945D+01 0.004087 0.009411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567274D+02 1.753793 4.038258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000009215 3 1 0.000007980 0.000000000 -0.000004607 4 1 -0.000007980 0.000000000 -0.000004607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009215 RMS 0.000004607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009215 RMS 0.000006032 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25068 R2 0.00183 0.25068 R3 0.00183 0.00183 0.25068 A1 0.00425 0.00425 -0.00850 0.05659 A2 0.00425 -0.00850 0.00425 -0.02830 0.05659 A3 -0.00850 0.00425 0.00425 -0.02829 -0.02829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05659 D1 0.00000 0.05137 ITU= 0 Eigenvalues --- 0.05137 0.08390 0.08390 0.24983 0.24984 Eigenvalues --- 0.25433 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.91D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25315 0.00001 0.00000 0.00004 0.00004 2.25318 R2 2.25315 0.00001 0.00000 0.00004 0.00004 2.25318 R3 2.25315 0.00001 0.00000 0.00004 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-5.007706D-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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP62|Freq|RB3LYP|6-31G(d,p)|B1H3|LKB110|17-Jan-2013|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||Title Card Required||0,1|B,0.,0.,0.0000000006|H,-0.0000001848,0.,1.1 923138079|H,1.0325741388,0.,-0.5961567431|H,-1.032573954,0.,-0.5961570 631||Version=EM64W-G09RevC.01|HF=-26.6153236|RMSD=7.672e-012|RMSF=4.60 7e-006|ZeroPoint=0.0264328|Thermal=0.0293166|Dipole=0.,0.,0.|DipoleDer iv=0.5332651,0.,0.,0.,0.4745527,0.,0.,0.,0.5332132,-0.087704,0.,0.,0., -0.1581734,0.,0.,0.,-0.2677757,-0.2227692,0.,0.0779647,0.,-0.1581815,0 .,0.0779569,0.,-0.1327203,-0.2227691,0.,-0.0779648,0.,-0.1581815,0.,-0 .0779569,0.,-0.1327203|Polar=15.8688001,0.,8.184124,0.,0.,15.8688932|P G=D03H [O(B1),3C2(H1)]|NImag=0||0.41908887,0.,0.12140584,0.,0.,0.41908 874,-0.04035294,0.,0.00000003,0.03343823,0.,-0.04047119,0.,0.,0.013492 89,0.00000003,0.,-0.23904284,-0.00000003,0.,0.25067656,-0.18936919,0., 0.08603558,0.00345669,0.,-0.00124891,0.19636701,0.,-0.04046926,0.,0.,0 .01348915,0.,0.,0.01349289,0.08603524,0.,-0.09002416,0.01731001,0.,-0. 00581619,-0.09406694,0.,0.08774778,-0.18936914,0.,-0.08603561,0.003456 69,0.,0.00124891,-0.01045263,0.,-0.00927946,0.19636695,0.,-0.04046926, 0.,0.,0.01348915,0.,0.,0.01348915,0.,0.,0.01349289,-0.08603527,0.,-0.0 9002421,-0.01731001,0.,-0.00581619,0.00927946,0.,0.00809313,0.09406697 ,0.,0.08774784||0.,0.,0.,0.,0.,-0.00000921,-0.00000798,0.,0.00000461,0 .00000798,0.,0.00000461|||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 13:05:19 2013.