Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2014 ****************************************** %chk=H:\3rdyearlab\8-12-2014 DAY 1\ZA_bh3_opt_321.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g 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=5,11=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Molecule Name ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0.606 1.0272 0. H -1.1924 0.0113 0. H 0.5864 -1.0386 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1926 estimate D2E/DX2 ! ! R2 R(1,3) 1.1925 estimate D2E/DX2 ! ! R3 R(1,4) 1.1927 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9957 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.012 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9923 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 0.606000 1.027200 0.000000 3 1 0 -1.192400 0.011300 0.000000 4 1 0 0.586400 -1.038600 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192634 0.000000 3 H 1.192454 2.065501 0.000000 4 H 1.192709 2.065893 2.065531 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000012 0.000000 2 1 0 -0.606000 1.027212 0.000000 3 1 0 1.192400 0.011313 0.000000 4 1 0 -0.586400 -1.038588 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1028419 234.9882556 117.5227674 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4243069095 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.24D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622602623 A.U. after 10 cycles NFock= 10 Conv=0.98D-09 -V/T= 2.0127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.72997 -0.51792 -0.35699 -0.35698 Alpha virt. eigenvalues -- -0.07451 0.18899 0.18901 0.19282 0.40223 Alpha virt. eigenvalues -- 0.40224 0.46376 0.60703 1.09481 1.14377 Alpha virt. eigenvalues -- 1.14383 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.848768 0.401375 0.401382 0.401369 2 H 0.401375 0.627828 -0.023427 -0.023403 3 H 0.401382 -0.023427 0.627826 -0.023427 4 H 0.401369 -0.023403 -0.023427 0.627841 Mulliken charges: 1 1 B -0.052893 2 H 0.017626 3 H 0.017647 4 H 0.017620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.4716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3086 YY= -9.3084 ZZ= -7.2537 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6851 YY= -0.6848 ZZ= 1.3698 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0768 YYY= -0.0019 ZZZ= 0.0000 XYY= -0.0758 XXY= 0.0022 XXZ= 0.0000 XZZ= 0.0003 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.4877 YYYY= -23.4934 ZZZZ= -7.4010 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8302 XXZZ= -5.3341 YYZZ= -5.3353 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.424306909456D+00 E-N=-7.499019915340D+01 KE= 2.612924034691D+01 Symmetry A' KE= 2.612924034691D+01 Symmetry A" KE= 0.000000000000D+00 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 0.000083321 -0.000034388 0.000000000 2 1 0.000433197 0.000707625 0.000000000 3 1 -0.000919805 0.000009502 0.000000000 4 1 0.000403287 -0.000682740 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919805 RMS 0.000425385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919854 RMS 0.000555954 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 0.25211 R2 0.00000 0.25224 R3 0.00000 0.00000 0.25205 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 0.25205 0.25211 Eigenvalues --- 0.25224 RFO step: Lambda=-8.58238057D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00220561 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25375 0.00083 0.00000 0.00329 0.00329 2.25704 R2 2.25341 0.00092 0.00000 0.00365 0.00365 2.25706 R3 2.25389 0.00079 0.00000 0.00315 0.00315 2.25704 A1 2.09432 0.00001 0.00000 0.00006 0.00006 2.09438 A2 2.09461 -0.00002 0.00000 -0.00014 -0.00014 2.09447 A3 2.09426 0.00001 0.00000 0.00008 0.00008 2.09434 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.003606 0.001800 NO RMS Displacement 0.002206 0.001200 NO Predicted change in Energy=-4.291190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000021 -0.000019 0.000000 2 1 0 0.606973 1.028641 0.000000 3 1 0 -1.194308 0.011306 0.000000 4 1 0 0.587313 -1.040027 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194375 0.000000 3 H 1.194383 2.068716 0.000000 4 H 1.194373 2.068761 2.068689 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000011 0.000000 2 1 0 0.837031 0.852015 0.000000 3 1 0 0.319362 -1.150884 0.000000 4 1 0 -1.156393 0.298814 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3555637 234.3366107 117.1730434 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4132519723 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.27D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "H:\3rdyearlab\8-12-2014 DAY 1\ZA_bh3_opt_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.793170 0.000000 0.000000 0.609000 Ang= 75.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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. SCF Done: E(RB3LYP) = -26.4622633141 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0129 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 -0.000006487 0.000005248 0.000000000 2 1 -0.000006689 -0.000019371 0.000000000 3 1 0.000016567 0.000001167 0.000000000 4 1 -0.000003390 0.000012957 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019371 RMS 0.000008873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020082 RMS 0.000011301 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.05D-06 DEPred=-4.29D-06 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 5.0454D-01 1.7505D-02 Trust test= 7.11D-01 RLast= 5.83D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25444 R2 0.00204 0.25389 R3 0.00163 0.00128 0.25303 A1 -0.00020 -0.00022 -0.00019 0.16000 A2 0.00054 0.00061 0.00053 0.00001 0.15997 A3 -0.00034 -0.00038 -0.00033 -0.00001 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15999 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.15995 0.16000 0.25196 0.25217 Eigenvalues --- 0.25725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.77852513D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98102 0.01898 Iteration 1 RMS(Cart)= 0.00004575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.18D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25704 -0.00002 -0.00006 -0.00002 -0.00008 2.25696 R2 2.25706 -0.00002 -0.00007 0.00000 -0.00006 2.25699 R3 2.25704 -0.00001 -0.00006 0.00001 -0.00005 2.25699 A1 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A2 2.09447 -0.00001 0.00000 -0.00004 -0.00003 2.09443 A3 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.789608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0042 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9967 -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 0.000021 -0.000019 0.000000 2 1 0 0.606973 1.028641 0.000000 3 1 0 -1.194308 0.011306 0.000000 4 1 0 0.587313 -1.040027 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194375 0.000000 3 H 1.194383 2.068716 0.000000 4 H 1.194373 2.068761 2.068689 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000011 0.000000 2 1 0 0.837031 0.852015 0.000000 3 1 0 0.319362 -1.150884 0.000000 4 1 0 -1.156393 0.298814 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3555637 234.3366107 117.1730434 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73049 -0.51764 -0.35681 -0.35680 Alpha virt. eigenvalues -- -0.07458 0.18858 0.18859 0.19190 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60782 1.09339 1.14256 Alpha virt. eigenvalues -- 1.14258 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849392 0.401081 0.401077 0.401080 2 H 0.401081 0.628070 -0.023348 -0.023344 3 H 0.401077 -0.023348 0.628077 -0.023351 4 H 0.401080 -0.023344 -0.023351 0.628070 Mulliken charges: 1 1 B -0.052630 2 H 0.017540 3 H 0.017544 4 H 0.017545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5306 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= -9.3142 YY= -9.3143 ZZ= -7.2605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6845 YY= -0.6846 ZZ= 1.3692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0567 YYY= -0.0537 ZZZ= 0.0000 XYY= 0.0567 XXY= 0.0537 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5462 YYYY= -23.5460 ZZZZ= -7.4127 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8487 XXZZ= -5.3473 YYZZ= -5.3473 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.413251972327D+00 E-N=-7.496400707998D+01 KE= 2.612407030112D+01 Symmetry A' KE= 2.612407030112D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|3-21G|B1H3|ZA511|08-Dec-201 4|0||# opt b3lyp/3-21g geom=connectivity||Molecule Name||0,1|B,0.00002 13273,-0.0000192991,0.|H,0.6069734164,1.0286406843,0.|H,-1.1943081978, 0.0113055863,0.|H,0.587313454,-1.0400269715,0.||Version=EM64W-G09RevD. 01|State=1-A'|HF=-26.4622633|RMSD=4.831e-009|RMSF=8.873e-006|Dipole=0. 0000157,0.0000022,0.|Quadrupole=-0.5090163,-0.5089218,1.0179382,0.0000 064,0.,0.|PG=CS [SG(B1H3)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 08 16:26:28 2014.