Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11540. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 21-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_bh3_opt_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt freq b3lyp/3-21g 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=5,11=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=5,11=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 -1.36223 -0.387 0. H -0.18223 -0.387 0. H -1.95223 0.63491 0. H -1.95223 -1.40891 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 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 -1.362229 -0.386997 0.000000 2 1 0 -0.182229 -0.386997 0.000000 3 1 0 -1.952229 0.634913 0.000000 4 1 0 -1.952229 -1.408907 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 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 1.180000 0.000000 3 1 0 1.021910 -0.590000 0.000000 4 1 0 -1.021910 -0.590000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914968 240.0914968 120.0457484 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5035762206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 5.59D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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 (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=889780. 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) = -26.4619746657 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.72622 -0.51987 -0.35825 -0.35825 Alpha virt. eigenvalues -- -0.07397 0.19190 0.19190 0.19929 0.40173 Alpha virt. eigenvalues -- 0.40173 0.46484 0.60147 1.10512 1.15269 Alpha virt. eigenvalues -- 1.15269 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.844440 0.403467 0.403467 0.403467 2 H 0.403467 0.626098 -0.023922 -0.023922 3 H 0.403467 -0.023922 0.626098 -0.023922 4 H 0.403467 -0.023922 -0.023922 0.626098 Mulliken charges: 1 1 B -0.054839 2 H 0.018280 3 H 0.018280 4 H 0.018280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.0545 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= -9.2674 YY= -9.2674 ZZ= -7.2057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6873 YY= -0.6873 ZZ= 1.3745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0620 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0620 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0984 YYYY= -23.0984 ZZZZ= -7.3177 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6995 XXZZ= -5.2458 YYZZ= -5.2458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.503576220623D+00 E-N=-7.517769615518D+01 KE= 2.616649862984D+01 Symmetry A1 KE= 2.470978083652D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.456717793320D+00 Symmetry B2 KE= 2.276611353408D-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 0.007202027 0.000000000 0.000000000 3 1 -0.003601013 0.006237138 0.000000000 4 1 -0.003601013 -0.006237138 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007202027 RMS 0.003601013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007202027 RMS 0.004714833 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 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 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 0.26185 0.26185 Eigenvalues --- 0.26185 RFO step: Lambda=-5.92923190D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01796537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.00D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00720 0.00000 0.02744 0.02744 2.25732 R2 2.22988 0.00720 0.00000 0.02744 0.02744 2.25732 R3 2.22988 0.00720 0.00000 0.02744 0.02744 2.25732 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 0.007202 0.000450 NO RMS Force 0.004715 0.000300 NO Maximum Displacement 0.027443 0.001800 NO RMS Displacement 0.017965 0.001200 NO Predicted change in Energy=-2.971329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.362229 -0.386997 0.000000 2 1 0 -0.167707 -0.386997 0.000000 3 1 0 -1.959490 0.647489 0.000000 4 1 0 -1.959490 -1.421483 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194522 0.000000 3 H 1.194522 2.068973 0.000000 4 H 1.194522 2.068973 2.068973 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 1.194522 0.000000 3 1 0 1.034486 -0.597261 0.000000 4 1 0 -1.034486 -0.597261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2893264 234.2893264 117.1446632 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123541449 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 5.81D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_bh3_opt_1.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 (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (A2") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=889780. 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) = -26.4622637943 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0130 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 -0.000089809 0.000000000 0.000000000 3 1 0.000044904 -0.000077777 0.000000000 4 1 0.000044904 0.000077777 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089809 RMS 0.000044904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089809 RMS 0.000058794 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= -2.89D-04 DEPred=-2.97D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 5.0454D-01 1.4260D-01 Trust test= 9.73D-01 RLast= 4.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26314 R2 0.00129 0.26314 R3 0.00129 0.00129 0.26314 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.26185 0.26185 Eigenvalues --- 0.26571 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01277. Iteration 1 RMS(Cart)= 0.00022946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.77D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25732 -0.00009 -0.00035 0.00000 -0.00035 2.25697 R2 2.25732 -0.00009 -0.00035 0.00000 -0.00035 2.25697 R3 2.25732 -0.00009 -0.00035 0.00000 -0.00035 2.25697 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 0.000090 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.546985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1945 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1945 -DE/DX = -0.0001 ! ! 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 -1.362229 -0.386997 0.000000 2 1 0 -0.167707 -0.386997 0.000000 3 1 0 -1.959490 0.647489 0.000000 4 1 0 -1.959490 -1.421483 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194522 0.000000 3 H 1.194522 2.068973 0.000000 4 H 1.194522 2.068973 2.068973 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 1.194522 0.000000 3 1 0 1.034486 -0.597261 0.000000 4 1 0 -1.034486 -0.597261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2893264 234.2893264 117.1446632 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73054 -0.51762 -0.35679 -0.35679 Alpha virt. eigenvalues -- -0.07459 0.18855 0.18855 0.19183 0.40232 Alpha virt. eigenvalues -- 0.40232 0.46359 0.60788 1.09328 1.14247 Alpha virt. eigenvalues -- 1.14247 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849440 0.401055 0.401055 0.401055 2 H 0.401055 0.628094 -0.023342 -0.023342 3 H 0.401055 -0.023342 0.628094 -0.023342 4 H 0.401055 -0.023342 -0.023342 0.628094 Mulliken charges: 1 1 B -0.052605 2 H 0.017535 3 H 0.017535 4 H 0.017535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5355 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= -9.3147 YY= -9.3147 ZZ= -7.2611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0782 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0782 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5506 YYYY= -23.5506 ZZZZ= -7.4137 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8502 XXZZ= -5.3483 YYZZ= -5.3483 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412354144863D+00 E-N=-7.496187985328D+01 KE= 2.612365170025D+01 Symmetry A1 KE= 2.468227575348D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441375946767D+00 Symmetry B2 KE= 2.253993106427D-33 1|1| IMPERIAL COLLEGE-SKCH-135-023|FOpt|RB3LYP|3-21G|B1H3|SG2317|21-Ma y-2019|0||# opt freq b3lyp/3-21g geom=connectivity integral=grid=ultra fine||BH3 optimisation||0,1|B,-1.36222909,-0.3869968988,0.|H,-0.167707 1112,-0.3869968982,0.|H,-1.9594900798,0.64748948,0.|H,-1.9594900789,-1 .421483278,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.4622638|RMS D=4.272e-009|RMSF=4.490e-005|Dipole=0.,0.,0.|Quadrupole=-0.5089496,-0. 5089496,1.0178992,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 14:23:43 2019. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=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: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_bh3_opt_1.chk" ---------------- BH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-1.36222909,-0.3869968988,0. H,0,-0.1677071112,-0.3869968982,0. H,0,-1.9594900798,0.64748948,0. H,0,-1.9594900789,-1.421483278,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1945 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1945 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 -1.362229 -0.386997 0.000000 2 1 0 -0.167707 -0.386997 0.000000 3 1 0 -1.959490 0.647489 0.000000 4 1 0 -1.959490 -1.421483 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194522 0.000000 3 H 1.194522 2.068973 0.000000 4 H 1.194522 2.068973 2.068973 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 1.194522 0.000000 3 1 0 1.034486 -0.597261 0.000000 4 1 0 -1.034486 -0.597261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2893264 234.2893264 117.1446632 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123541449 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 5.81D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_bh3_opt_1.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 (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=889780. 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) = -26.4622637943 A.U. after 1 cycles NFock= 1 Conv=0.87D-09 -V/T= 2.0130 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=867828. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.89D-16 1.11D-08 XBig12= 7.92D+00 2.26D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.89D-16 1.11D-08 XBig12= 4.30D-02 1.10D-01. 6 vectors produced by pass 2 Test12= 4.89D-16 1.11D-08 XBig12= 7.84D-05 5.09D-03. 6 vectors produced by pass 3 Test12= 4.89D-16 1.11D-08 XBig12= 1.13D-07 1.81D-04. 3 vectors produced by pass 4 Test12= 4.89D-16 1.11D-08 XBig12= 7.14D-11 4.35D-06. 3 vectors produced by pass 5 Test12= 4.89D-16 1.11D-08 XBig12= 2.16D-15 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-17 Solved reduced A of dimension 36 with 9 vectors. Isotropic polarizability for W= 0.000000 12.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73054 -0.51762 -0.35679 -0.35679 Alpha virt. eigenvalues -- -0.07459 0.18855 0.18855 0.19183 0.40232 Alpha virt. eigenvalues -- 0.40232 0.46359 0.60788 1.09328 1.14247 Alpha virt. eigenvalues -- 1.14247 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849440 0.401055 0.401055 0.401055 2 H 0.401055 0.628094 -0.023342 -0.023342 3 H 0.401055 -0.023342 0.628094 -0.023342 4 H 0.401055 -0.023342 -0.023342 0.628094 Mulliken charges: 1 1 B -0.052605 2 H 0.017535 3 H 0.017535 4 H 0.017535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.482547 2 H -0.160850 3 H -0.160849 4 H -0.160849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.000001 Electronic spatial extent (au): = 34.5355 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= -9.3147 YY= -9.3147 ZZ= -7.2611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0782 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0782 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5506 YYYY= -23.5506 ZZZZ= -7.4137 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8502 XXZZ= -5.3483 YYZZ= -5.3483 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412354144863D+00 E-N=-7.496187978772D+01 KE= 2.612365167673D+01 Symmetry A1 KE= 2.468227573697D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441375939764D+00 Symmetry B2 KE= 2.253993048977D-33 Exact polarizability: 14.992 0.000 14.992 0.000 0.000 8.084 Approx polarizability: 17.866 0.000 17.866 0.000 0.000 9.304 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 --- -0.1767 -0.0021 -0.0005 27.7044 27.7050 30.4592 Low frequencies --- 1145.6999 1204.6309 1204.6309 Diagonal vibrational polarizability: 0.6047382 0.6047313 1.9013322 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" E' E' Frequencies -- 1145.6999 1204.6309 1204.6309 Red. masses -- 1.2531 1.1085 1.1085 Frc consts -- 0.9691 0.9477 0.9477 IR Inten -- 92.7399 12.3899 12.3900 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.10 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 -0.57 0.81 0.00 0.00 0.00 0.08 0.00 3 1 0.00 0.00 -0.57 0.14 0.38 0.00 -0.38 -0.59 0.00 4 1 0.00 0.00 -0.57 0.14 -0.38 0.00 0.38 -0.59 0.00 4 5 6 A1' E' E' Frequencies -- 2591.5391 2729.9093 2729.9098 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9880 4.9441 4.9441 IR Inten -- 0.0000 103.8386 103.8362 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 -- 7.70304 7.70304 15.40609 X -0.63399 0.77334 0.00000 Y 0.77334 0.63399 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.24410 11.24410 5.62205 Rotational constants (GHZ): 234.28933 234.28933 117.14466 Zero-point vibrational energy 69421.2 (Joules/Mol) 16.59207 (Kcal/Mol) Vibrational temperatures: 1648.40 1733.19 1733.19 3728.64 3927.73 (Kelvin) 3927.73 Zero-point correction= 0.026441 (Hartree/Particle) Thermal correction to Energy= 0.029328 Thermal correction to Enthalpy= 0.030272 Thermal correction to Gibbs Free Energy= 0.008884 Sum of electronic and zero-point Energies= -26.435823 Sum of electronic and thermal Energies= -26.432936 Sum of electronic and thermal Enthalpies= -26.431992 Sum of electronic and thermal Free Energies= -26.453380 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.403 6.611 45.014 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.017 Vibrational 16.626 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.819690D-04 -4.086350 -9.409169 Total V=0 0.119043D+09 8.075705 18.594998 Vib (Bot) 0.695465D-12 -12.157725 -27.994196 Vib (V=0) 0.101002D+01 0.004330 0.009971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.570432D+02 1.756204 4.043809 ***** 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 -0.000089809 0.000000000 0.000000000 3 1 0.000044905 -0.000077777 0.000000000 4 1 0.000044905 0.000077777 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089809 RMS 0.000044905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089809 RMS 0.000058794 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 0.25319 R2 0.00148 0.25319 R3 0.00148 0.00148 0.25319 A1 0.00474 0.00474 -0.00947 0.05601 A2 0.00474 -0.00947 0.00474 -0.02800 0.05601 A3 -0.00947 0.00474 0.00474 -0.02800 -0.02800 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05601 D1 0.00000 0.04998 ITU= 0 Eigenvalues --- 0.04998 0.08282 0.08282 0.25290 0.25290 Eigenvalues --- 0.25615 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25732 -0.00009 0.00000 -0.00035 -0.00035 2.25697 R2 2.25732 -0.00009 0.00000 -0.00035 -0.00035 2.25697 R3 2.25732 -0.00009 0.00000 -0.00035 -0.00035 2.25697 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 0.000090 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-4.723230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1945 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1945 -DE/DX = -0.0001 ! ! 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| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|3-21G|B1H3|SG2317|21-Ma y-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq||BH3 optimisation||0,1|B,-1.36222909,-0.3869968988,0.|H,-0.16770 71112,-0.3869968982,0.|H,-1.9594900798,0.64748948,0.|H,-1.9594900789,- 1.421483278,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.4622638|RM SD=8.722e-010|RMSF=4.490e-005|ZeroPoint=0.0264411|Thermal=0.0293275|Di pole=0.,0.,0.|DipoleDeriv=0.4863089,0.,0.,0.,0.486315,0.,0.,0.,0.47501 77,-0.2430807,0.,0.,0.,-0.0811202,0.,0.,0.,-0.1583478,-0.1216122,0.070 1319,0.,0.070132,-0.202594,0.,0.,0.,-0.1583414,-0.1216122,-0.0701319,0 .,-0.070132,-0.202594,0.,0.,0.,-0.1583414|Polar=14.9921131,0.,14.99239 96,0.,0.,8.0837629|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41911088,0.,0.41 910974,0.,0.,0.11783265,-0.24080524,0.,0.,0.25318770,0.,-0.03860207,0. ,0.,0.03301449,0.,0.,-0.03927641,0.,0.,0.01311165,-0.08915284,0.087556 36,0.,-0.00619123,0.01742750,0.,0.08805779,0.08755650,-0.19025414,0.,- 0.00186499,0.00279379,0.,-0.09533780,0.19814440,0.,0.,-0.03927727,0.,0 .,0.01308238,0.,0.,0.01311165,-0.08915284,-0.08755636,0.,-0.00619123,- 0.01742750,0.,0.00728630,0.00964625,0.,0.08805779,-0.08755650,-0.19025 414,0.,0.00186499,0.00279379,0.,-0.00964625,-0.01068374,0.,0.09533780, 0.19814440,0.,0.,-0.03927727,0.,0.,0.01308238,0.,0.,0.01308238,0.,0.,0 .01311165||0.,0.,0.,0.00008981,0.,0.,-0.00004490,0.00007778,0.,-0.0000 4490,-0.00007778,0.|||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 14:24:01 2019.