Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1304. 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 20-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\yyl10\Desktop\3rdyearlab\YYL_BH3_OPT_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/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=-5/1,2,3; 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=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; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. -0.00084 0. H 1.1913 0.01646 0. H -0.57734 -1.03763 0. H -0.61397 1.02538 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1914 estimate D2E/DX2 ! ! R2 R(1,3) 1.1867 estimate D2E/DX2 ! ! R3 R(1,4) 1.1959 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.943 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0596 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9975 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 -0.000840 0.000000 2 1 0 1.191304 0.016457 0.000000 3 1 0 -0.577335 -1.037633 0.000000 4 1 0 -0.613969 1.025377 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191430 0.000000 3 H 1.186699 2.058929 0.000000 4 H 1.195859 2.068074 2.063335 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 0.000840 0.000000 2 1 0 1.191304 -0.016457 0.000000 3 1 0 -0.577335 1.037633 0.000000 4 1 0 -0.613969 -1.025377 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7564427 234.3450800 117.7722950 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4322852131 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= 30 RedAO= T EigKep= 3.59D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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') (A") (A") (A') (A') (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=991291. 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) = -26.6153033044 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0112 ********************************************************************** 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') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77109 -0.51270 -0.35129 -0.35050 Alpha virt. eigenvalues -- -0.06601 0.16870 0.17910 0.18007 0.38045 Alpha virt. eigenvalues -- 0.38156 0.44421 0.47360 0.90255 0.90451 Alpha virt. eigenvalues -- 0.91408 1.17066 1.17103 1.57661 1.61835 Alpha virt. eigenvalues -- 1.62521 2.00617 2.21241 2.39118 2.39552 Alpha virt. eigenvalues -- 2.55154 2.55611 3.00387 3.24338 3.25106 Alpha virt. eigenvalues -- 3.46185 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672683 0.410975 0.411453 0.410523 2 H 0.410975 0.671394 -0.025644 -0.025258 3 H 0.411453 -0.025644 0.670424 -0.025458 4 H 0.410523 -0.025258 -0.025458 0.672315 Mulliken charges: 1 1 B 0.094365 2 H -0.031467 3 H -0.030775 4 H -0.032122 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.7930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0097 Z= 0.0000 Tot= 0.0097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0139 YY= -9.0137 ZZ= -6.9740 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6798 ZZ= 1.3599 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1125 YYY= 0.0365 ZZZ= 0.0000 XYY= -0.1125 XXY= 0.0053 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0131 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5068 YYYY= -22.4983 ZZZZ= -6.6165 XXXY= -0.0442 XXXZ= 0.0000 YYYX= -0.0401 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5007 XXZZ= -5.0843 YYZZ= -5.0827 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0164 N-N= 7.432285213086D+00 E-N=-7.543974850117D+01 KE= 2.632098741571D+01 Symmetry A' KE= 2.632098741571D+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 0.000037854 0.003511878 0.000000000 2 1 0.000432524 0.000180903 0.000000000 3 1 -0.001392826 -0.002326793 0.000000000 4 1 0.000922448 -0.001365988 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511878 RMS 0.001373113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710484 RMS 0.001214331 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25302 R2 0.00000 0.25662 R3 0.00000 0.00000 0.24970 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 0.24970 0.25302 Eigenvalues --- 0.25662 RFO step: Lambda=-4.07087423D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00425090 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25148 0.00044 0.00000 0.00172 0.00172 2.25319 R2 2.24254 0.00271 0.00000 0.01056 0.01056 2.25310 R3 2.25985 -0.00165 0.00000 -0.00659 -0.00659 2.25326 A1 2.09340 0.00019 0.00000 0.00122 0.00122 2.09461 A2 2.09543 -0.00020 0.00000 -0.00124 -0.00124 2.09419 A3 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.005911 0.001800 NO RMS Displacement 0.004251 0.001200 NO Predicted change in Energy=-2.035437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000003 0.000759 0.000000 2 1 0 1.192202 0.019046 0.000000 3 1 0 -0.580463 -1.040687 0.000000 4 1 0 -0.611742 1.024243 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192339 0.000000 3 H 1.192288 2.065279 0.000000 4 H 1.192372 2.065099 2.065167 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 0.000041 0.000000 2 1 0 1.192117 0.023058 0.000000 3 1 0 -0.616190 1.020756 0.000000 4 1 0 -0.575928 -1.044018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1742369 235.1264832 117.5751788 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259621445 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= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yyl10\Desktop\3rdyearlab\YYL_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.000000 0.000000 -0.017321 Ang= -1.98 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=991291. 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) = -26.6153237247 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -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 0.000003634 0.000052052 0.000000000 2 1 -0.000003416 -0.000014793 0.000000000 3 1 -0.000001941 -0.000020152 0.000000000 4 1 0.000001724 -0.000017108 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052052 RMS 0.000017461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018548 RMS 0.000012921 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 Update second derivatives using D2CorX and points 1 2 DE= -2.04D-05 DEPred=-2.04D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 5.0454D-01 3.8058D-02 Trust test= 1.00D+00 RLast= 1.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25312 R2 0.00023 0.25529 R3 -0.00009 0.00109 0.24886 A1 0.00022 0.00114 -0.00067 0.16018 A2 -0.00021 -0.00110 0.00064 -0.00018 0.16018 A3 -0.00001 -0.00004 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16032 0.24869 0.25311 Eigenvalues --- 0.25551 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00625. Iteration 1 RMS(Cart)= 0.00004726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.73D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25319 0.00000 0.00001 -0.00002 -0.00001 2.25318 R2 2.25310 0.00002 0.00007 0.00001 0.00007 2.25317 R3 2.25326 -0.00002 -0.00004 -0.00002 -0.00006 2.25319 A1 2.09461 -0.00002 0.00001 -0.00012 -0.00011 2.09451 A2 2.09419 0.00002 -0.00001 0.00011 0.00010 2.09429 A3 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-2.991560D-09 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) 1.1924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0126 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9883 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9991 -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 0.000003 0.000759 0.000000 2 1 0 1.192202 0.019046 0.000000 3 1 0 -0.580463 -1.040687 0.000000 4 1 0 -0.611742 1.024243 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192339 0.000000 3 H 1.192288 2.065279 0.000000 4 H 1.192372 2.065099 2.065167 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 0.000041 0.000000 2 1 0 1.192117 0.023058 0.000000 3 1 0 -0.616190 1.020756 0.000000 4 1 0 -0.575928 -1.044018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1742369 235.1264832 117.5751788 ********************************************************************** 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') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35081 -0.35077 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17926 0.17931 0.38114 Alpha virt. eigenvalues -- 0.38116 0.44414 0.47385 0.90324 0.90333 Alpha virt. eigenvalues -- 0.91300 1.17084 1.17087 1.57602 1.62055 Alpha virt. eigenvalues -- 1.62067 2.00618 2.21192 2.39225 2.39241 Alpha virt. eigenvalues -- 2.55205 2.55219 3.00180 3.24482 3.24490 Alpha virt. eigenvalues -- 3.46268 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673018 0.410812 0.410818 0.410807 2 H 0.410812 0.671543 -0.025413 -0.025428 3 H 0.410818 -0.025413 0.671522 -0.025422 4 H 0.410807 -0.025428 -0.025422 0.671569 Mulliken charges: 1 1 B 0.094545 2 H -0.031514 3 H -0.031506 4 H -0.031525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9775 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6799 ZZ= 1.3597 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1133 YYY= -0.0063 ZZZ= 0.0000 XYY= -0.1133 XXY= 0.0067 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5345 YYYY= -22.5343 ZZZZ= -6.6225 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5115 XXZZ= -5.0906 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.425962144535D+00 E-N=-7.542464844385D+01 KE= 2.631789943246D+01 Symmetry A' KE= 2.631789943246D+01 Symmetry A" KE= 2.792909568098D-66 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|B1H3|YYL10|20-Ja n-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BH3 Optimisation|| 0,1|B,0.0000028195,0.000758895,0.|H,1.1922020011,0.0190463129,0.|H,-0. 5804630036,-1.0406869865,0.|H,-0.611741817,1.0242427786,0.||Version=EM 64W-G09RevD.01|State=1-A'|HF=-26.6153237|RMSD=6.295e-009|RMSF=1.746e-0 05|Dipole=0.000003,-0.0000792,0.|Quadrupole=-0.5054646,-0.5054749,1.01 09394,0.0002174,0.,0.|PG=CS [SG(B1H3)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 20 15:50:54 2014.