Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4880. 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 01-May-2018 ****************************************** %chk=H:\.Year 2\Inorganic Lab 052018\bd316_bh3_631opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-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. 0.0001 0. H 0.56965 1.05006 0. H 0.62426 -1.01886 0. H -1.1939 -0.03168 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) 1.195 estimate D2E/DX2 ! ! R3 R(1,4) 1.1943 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.025 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0061 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9689 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 0.000095 0.000000 2 1 0 0.569649 1.050062 0.000000 3 1 0 0.624255 -1.018858 0.000000 4 1 0 -1.193904 -0.031680 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194542 0.000000 3 H 1.194973 2.069640 0.000000 4 H 1.194327 2.068885 2.068870 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 0.000095 0.000000 2 1 0 -0.569649 1.050062 0.000000 3 1 0 -0.624255 -1.018858 0.000000 4 1 0 1.193904 -0.031680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3685789 234.1381377 117.1266508 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 7.4117847730 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= 3.62D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=993823. 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) = -26.6153164161 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0116 ********************************************************************** 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 -- -6.77212 -0.51218 -0.35061 -0.35051 Alpha virt. eigenvalues -- -0.06615 0.16739 0.17869 0.17880 0.38141 Alpha virt. eigenvalues -- 0.38149 0.44395 0.47443 0.90218 0.90240 Alpha virt. eigenvalues -- 0.91147 1.17084 1.17092 1.57419 1.61793 Alpha virt. eigenvalues -- 1.61856 2.00622 2.21074 2.38988 2.39027 Alpha virt. eigenvalues -- 2.54798 2.54850 2.99687 3.23939 3.24003 Alpha virt. eigenvalues -- 3.46463 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673775 0.410432 0.410383 0.410448 2 H 0.410432 0.671879 -0.025320 -0.025355 3 H 0.410383 -0.025320 0.672016 -0.025369 4 H 0.410448 -0.025355 -0.025369 0.671894 Mulliken charges: 1 1 B 0.094963 2 H -0.031635 3 H -0.031710 4 H -0.031618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0006 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0250 YY= -9.0244 ZZ= -6.9854 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6794 ZZ= 1.3595 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1169 YYY= 0.0106 ZZZ= 0.0000 XYY= -0.1146 XXY= -0.0087 XXZ= 0.0000 XZZ= 0.0007 YZZ= 0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6019 YYYY= -22.6132 ZZZZ= -6.6361 XXXY= -0.0018 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5359 XXZZ= -5.1055 YYZZ= -5.1080 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 7.411784773014D+00 E-N=-7.539072030379D+01 KE= 2.631102903242D+01 Symmetry A' KE= 2.631102903242D+01 Symmetry A" KE= 2.729313949230D-69 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 0.000162873 -0.000191964 0.000000000 2 1 -0.000491805 -0.000946795 0.000000000 3 1 -0.000624191 0.001093486 0.000000000 4 1 0.000953122 0.000045272 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093486 RMS 0.000555089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258494 RMS 0.000720685 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 0.25068 R2 0.00000 0.25036 R3 0.00000 0.00000 0.25084 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 0.25036 0.25068 Eigenvalues --- 0.25084 RFO step: Lambda=-1.45179335D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287417 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.55D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25736 -0.00107 0.00000 -0.00426 -0.00426 2.25310 R2 2.25817 -0.00126 0.00000 -0.00503 -0.00503 2.25314 R3 2.25695 -0.00095 0.00000 -0.00380 -0.00380 2.25315 A1 2.09483 -0.00004 0.00000 -0.00027 -0.00027 2.09456 A2 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A3 2.09385 0.00004 0.00000 0.00028 0.00028 2.09413 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.004258 0.001800 NO RMS Displacement 0.002874 0.001200 NO Predicted change in Energy=-7.258967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000043 -0.000034 0.000000 2 1 0 0.568713 1.047902 0.000000 3 1 0 0.623095 -1.016605 0.000000 4 1 0 -1.191852 -0.031644 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192290 0.000000 3 H 1.192313 2.065223 0.000000 4 H 1.192314 2.065190 2.064989 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 0.000037 0.000000 2 1 0 0.142950 1.183727 0.000000 3 1 0 -1.096525 -0.468195 0.000000 4 1 0 0.953575 -0.715719 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1943914 235.1278236 117.5805514 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 7.4261318015 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: "H:\.Year 2\Inorganic Lab 052018\bd316_bh3_631opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952733 0.000000 0.000000 0.303807 Ang= 35.37 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=993823. 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) = -26.6153235930 A.U. after 6 cycles NFock= 6 Conv=0.48D-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 -0.000017845 -0.000026112 0.000000000 2 1 0.000008646 0.000011357 0.000000000 3 1 0.000017833 0.000001228 0.000000000 4 1 -0.000008635 0.000013527 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026112 RMS 0.000012183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022229 RMS 0.000012472 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= -7.18D-06 DEPred=-7.26D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-03 DXNew= 5.0454D-01 2.2844D-02 Trust test= 9.89D-01 RLast= 7.61D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25209 R2 0.00105 0.25087 R3 0.00094 0.00056 0.25140 A1 -0.00098 -0.00118 -0.00089 0.15993 A2 -0.00064 -0.00075 -0.00057 -0.00002 0.16000 A3 0.00163 0.00193 0.00146 0.00009 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15990 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.15969 0.16001 0.25028 0.25077 Eigenvalues --- 0.25345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.51988771D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99159 0.00841 Iteration 1 RMS(Cart)= 0.00006793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25310 0.00001 0.00004 0.00002 0.00005 2.25316 R2 2.25314 0.00001 0.00004 -0.00001 0.00003 2.25318 R3 2.25315 0.00001 0.00003 0.00000 0.00003 2.25318 A1 2.09456 -0.00001 0.00000 -0.00009 -0.00008 2.09447 A2 2.09450 -0.00001 0.00000 -0.00005 -0.00005 2.09445 A3 2.09413 0.00002 0.00000 0.00014 0.00014 2.09427 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.976658D-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) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0093 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0059 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9848 -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 0.000043 -0.000034 0.000000 2 1 0 0.568713 1.047902 0.000000 3 1 0 0.623095 -1.016605 0.000000 4 1 0 -1.191852 -0.031644 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192290 0.000000 3 H 1.192313 2.065223 0.000000 4 H 1.192314 2.065190 2.064989 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 0.000037 0.000000 2 1 0 0.142950 1.183727 0.000000 3 1 0 -1.096525 -0.468195 0.000000 4 1 0 0.953575 -0.715719 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1943914 235.1278236 117.5805514 ********************************************************************** 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 -0.35082 -0.35078 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17927 0.17932 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90325 0.90334 Alpha virt. eigenvalues -- 0.91302 1.17084 1.17087 1.57604 1.62055 Alpha virt. eigenvalues -- 1.62072 2.00618 2.21193 2.39229 2.39242 Alpha virt. eigenvalues -- 2.55208 2.55226 3.00186 3.24486 3.24499 Alpha virt. eigenvalues -- 3.46265 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673007 0.410820 0.410816 0.410815 2 H 0.410820 0.671521 -0.025416 -0.025418 3 H 0.410816 -0.025416 0.671550 -0.025433 4 H 0.410815 -0.025418 -0.025433 0.671554 Mulliken charges: 1 1 B 0.094542 2 H -0.031508 3 H -0.031517 4 H -0.031518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0173 YY= -9.0167 ZZ= -6.9774 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= -0.6796 ZZ= 1.3598 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0400 YYY= 0.1063 ZZZ= 0.0000 XYY= 0.0400 XXY= -0.1062 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5331 YYYY= -22.5343 ZZZZ= -6.6223 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5111 XXZZ= -5.0902 YYZZ= -5.0906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.426131801462D+00 E-N=-7.542505516560D+01 KE= 2.631798300175D+01 Symmetry A' KE= 2.631798300175D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d,p)|B1H3|BD316|01-Ma y-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine||BH3 optimisation||0,1|B,0.0000433407,-0.0000342024,0.|H,0.568713 1336,1.0479022917,0.|H,0.6230954222,-1.016604767,0.|H,-1.1918518965,-0 .0316443224,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153236|RMS D=4.804e-009|RMSF=1.218e-005|Dipole=0.0000329,0.0000472,0.|Quadrupole= -0.5056116,-0.50533,1.0109416,0.0001674,0.,0.|PG=CS [SG(B1H3)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 14:45:58 2018.