Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2468. 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 11-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\ljr-BH 3optimisation (11-11).chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt 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 -2.9128 2.6111 1.2281 H -1.3728 2.6111 1.2281 H -3.6778 3.9361 1.2281 H -3.6878 1.2688 1.2281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.53 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0004 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0007 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9989 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 -2.912800 2.611100 1.228100 2 1 0 -1.372800 2.611100 1.228100 3 1 0 -3.677800 3.936100 1.228100 4 1 0 -3.687800 1.268800 1.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.540000 0.000000 3 H 1.529984 2.658693 0.000000 4 H 1.549966 2.676003 2.667319 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 0.002162 0.000000 2 1 0 1.540000 0.002162 0.000000 3 1 0 -0.765000 1.327163 0.000000 4 1 0 -0.775000 -1.340138 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0249382 139.9122368 70.4803359 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 5.7497029756 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= 1.08D-01 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=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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.3665680396 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0365 ********************************************************************** 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 -- -6.82113 -0.47141 -0.32554 -0.32375 Alpha virt. eigenvalues -- -0.08925 0.02692 0.09378 0.09662 0.43424 Alpha virt. eigenvalues -- 0.43906 0.44101 0.72735 0.95623 1.00599 Alpha virt. eigenvalues -- 1.00709 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999934 0.342355 0.343089 0.341604 2 H 0.342355 0.670500 -0.011129 -0.010725 3 H 0.343089 -0.011129 0.669139 -0.010925 4 H 0.341604 -0.010725 -0.010925 0.671891 Mulliken charges: 1 1 B -0.026981 2 H 0.008998 3 H 0.009827 4 H 0.008156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.8423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0219 Z= 0.0000 Tot= 0.0219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1897 YY= -10.1898 ZZ= -8.4511 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5795 YY= -0.5796 ZZ= 1.1591 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7214 YYY= 0.0430 ZZZ= 0.0000 XYY= -0.7215 XXY= 0.0143 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9956 YYYY= -34.9949 ZZZZ= -9.5221 XXXY= -0.1135 XXXZ= 0.0000 YYYX= -0.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6651 XXZZ= -8.0488 YYZZ= -8.0487 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0438 N-N= 5.749702975629D+00 E-N=-7.093536048429D+01 KE= 2.543806996229D+01 Symmetry A' KE= 2.543806996229D+01 Symmetry A" KE= 4.438465978631D-34 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 0.000023419 -0.000737367 0.000000000 2 1 -0.073440251 -0.000097733 0.000000000 3 1 0.036410626 -0.063162627 0.000000000 4 1 0.037006207 0.063997727 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.073440251 RMS 0.036713353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073926762 RMS 0.048068293 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 0.10358 R2 0.00000 0.10591 R3 0.00000 0.00000 0.10132 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 0.10132 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55331787D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.11338560 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.16D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07344 0.00000 -0.17322 -0.17322 2.73696 R2 2.89125 -0.07291 0.00000 -0.16986 -0.16986 2.72139 R3 2.92901 -0.07393 0.00000 -0.17647 -0.17647 2.75254 A1 2.09440 0.00014 0.00000 0.00026 0.00026 2.09466 A2 2.09441 -0.00014 0.00000 -0.00026 -0.00026 2.09415 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 0.073927 0.000450 NO RMS Force 0.048068 0.000300 NO Maximum Displacement 0.173207 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.349169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912794 2.610437 1.228100 2 1 0 -1.464457 2.610187 1.228100 3 1 0 -3.632957 3.857530 1.228100 4 1 0 -3.640992 1.348946 1.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.448336 0.000000 3 H 1.440096 2.501651 0.000000 4 H 1.456582 2.515558 2.508597 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 0.001831 0.000000 2 1 0 1.448335 0.004096 0.000000 3 1 0 -0.722328 1.247672 0.000000 4 1 0 -0.726007 -1.260922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3915893 158.3511544 79.6824205 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 6.1134849230 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= 9.23D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\ljr-BH3optimisation (11-11).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000868 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") 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=889359. 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) = -26.4031332737 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0326 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 0.000024935 -0.001366276 0.000000000 2 1 -0.066441978 -0.000081553 0.000000000 3 1 0.032743216 -0.056794550 0.000000000 4 1 0.033673827 0.058242379 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066441978 RMS 0.033216776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067276290 RMS 0.043487934 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.35D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08251 R2 -0.02048 0.08604 R3 -0.02162 -0.02107 0.07919 A1 0.00005 0.00005 0.00005 0.16000 A2 -0.00005 -0.00005 -0.00005 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. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093121 RMS(Int)= 0.09588541 Iteration 2 RMS(Cart)= 0.09586006 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.62D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73696 -0.06644 -0.34644 0.00000 -0.34644 2.39052 R2 2.72139 -0.06556 -0.33972 0.00000 -0.33972 2.38166 R3 2.75254 -0.06728 -0.35294 0.00000 -0.35294 2.39960 A1 2.09466 0.00013 0.00052 0.00000 0.00052 2.09518 A2 2.09415 -0.00013 -0.00052 0.00000 -0.00052 2.09363 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 0.067276 0.000450 NO RMS Force 0.043488 0.000300 NO Maximum Displacement 0.346414 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.176586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912781 2.609074 1.228100 2 1 0 -1.647772 2.608420 1.228100 3 1 0 -3.543230 3.700378 1.228100 4 1 0 -3.547418 1.509227 1.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.265009 0.000000 3 H 1.260322 2.187495 0.000000 4 H 1.269814 2.194739 2.191155 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 0.001150 0.000000 2 1 0 1.264969 0.011205 0.000000 3 1 0 -0.639666 1.087077 0.000000 4 1 0 -0.625303 -1.104030 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6931806 208.0981714 104.4463157 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 6.9991762416 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= 6.29D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\ljr-BH3optimisation (11-11).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003365 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") 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=889359. 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) = -26.4561424813 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0201 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 0.000002574 -0.002614998 0.000000000 2 1 -0.028699180 -0.000031145 0.000000000 3 1 0.013566355 -0.023529395 0.000000000 4 1 0.015130250 0.026175538 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028699180 RMS 0.014382408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030233802 RMS 0.018805047 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10538 R2 0.00234 0.10880 R3 0.00125 0.00177 0.10202 A1 0.00001 0.00001 0.00001 0.16000 A2 -0.00001 -0.00001 -0.00001 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10145 0.10422 0.11053 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.63652928D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40162. Iteration 1 RMS(Cart)= 0.09149379 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.17D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39052 -0.02870 -0.13914 0.00011 -0.13902 2.25150 R2 2.38166 -0.02716 -0.13644 0.01463 -0.12181 2.25986 R3 2.39960 -0.03023 -0.14175 -0.01528 -0.15703 2.24257 A1 2.09518 0.00005 0.00021 0.00004 0.00024 2.09542 A2 2.09363 -0.00005 -0.00021 -0.00004 -0.00024 2.09339 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 0.030234 0.000450 NO RMS Force 0.018805 0.000300 NO Maximum Displacement 0.139120 0.001800 NO RMS Displacement 0.091493 0.001200 NO Predicted change in Energy=-8.861709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912832 2.605097 1.228100 2 1 0 -1.721391 2.604288 1.228100 3 1 0 -3.511122 3.640539 1.228100 4 1 0 -3.505855 1.577177 1.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191442 0.000000 3 H 1.195864 2.068080 0.000000 4 H 1.186716 2.058949 2.063369 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 -0.000839 0.000000 2 1 0 1.191238 0.021185 0.000000 3 1 0 -0.618024 1.022947 0.000000 4 1 0 -0.573214 -1.039935 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7501091 234.3424300 117.7700585 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 7.4322143885 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= 5.22D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\ljr-BH3optimisation (11-11).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005350 Ang= -0.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") 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=889359. 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) = -26.4622320136 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0126 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 0.000094573 0.003581238 0.000000000 2 1 0.001413779 0.000184230 0.000000000 3 1 0.000439077 -0.000570718 0.000000000 4 1 -0.001947429 -0.003194750 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581238 RMS 0.001564831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003740420 RMS 0.001539276 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.09D-03 DEPred=-8.86D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2760D-01 Trust test= 6.87D-01 RLast= 2.43D-01 DXMaxT set to 7.28D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14059 R2 0.03191 0.13354 R3 0.04254 0.03658 0.15032 A1 -0.00053 -0.00047 -0.00061 0.16001 A2 0.00053 0.00046 0.00060 -0.00001 0.16001 A3 0.00001 0.00001 0.00001 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10255 0.10526 0.15998 0.16000 Eigenvalues --- 0.21666 RFO step: Lambda=-7.97409918D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04589. Iteration 1 RMS(Cart)= 0.00949127 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.81D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25150 0.00141 0.00638 -0.00251 0.00387 2.25537 R2 2.25986 -0.00071 0.00559 -0.02056 -0.01497 2.24489 R3 2.24257 0.00374 0.00721 0.01821 0.02542 2.26799 A1 2.09542 -0.00021 -0.00001 -0.00123 -0.00124 2.09417 A2 2.09339 0.00021 0.00001 0.00121 0.00122 2.09461 A3 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003740 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.013514 0.001800 NO RMS Displacement 0.009492 0.001200 NO Predicted change in Energy=-5.848395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912659 2.609356 1.228100 2 1 0 -1.719171 2.609528 1.228100 3 1 0 -3.506552 3.638190 1.228100 4 1 0 -3.512819 1.570025 1.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193488 0.000000 3 H 1.187943 2.062250 0.000000 4 H 1.200167 2.073099 2.068174 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 0.001293 0.000000 2 1 0 1.191697 0.066650 0.000000 3 1 0 -0.649199 0.996154 0.000000 4 1 0 -0.542498 -1.069266 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9748442 233.1289343 117.2716283 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 7.4165464669 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= 5.26D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\ljr-BH3optimisation (11-11).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.000000 0.000000 -0.017739 Ang= -2.03 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=889359. 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) = -26.4622297575 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 -0.000210722 -0.004810367 0.000000000 2 1 0.000409023 -0.000162059 0.000000000 3 1 -0.001628421 0.002642047 0.000000000 4 1 0.001430120 0.002330380 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810367 RMS 0.001836793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003102283 RMS 0.001573403 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 2.26D-06 DEPred=-5.85D-05 R=-3.86D-02 Trust test=-3.86D-02 RLast= 2.98D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13266 R2 0.02518 0.18944 R3 0.03417 -0.04198 0.22427 A1 -0.00004 0.00440 -0.00524 0.16030 A2 0.00001 -0.00418 0.00491 -0.00028 0.16026 A3 0.00004 -0.00022 0.00033 -0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51158. Iteration 1 RMS(Cart)= 0.00485615 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.88D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25537 0.00041 -0.00198 0.00000 -0.00198 2.25339 R2 2.24489 0.00310 0.00766 0.00000 0.00766 2.25254 R3 2.26799 -0.00273 -0.01300 0.00000 -0.01300 2.25498 A1 2.09417 0.00019 0.00064 0.00000 0.00064 2.09481 A2 2.09461 -0.00018 -0.00063 0.00000 -0.00063 2.09399 A3 2.09440 -0.00001 -0.00001 0.00000 -0.00001 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003102 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.006913 0.001800 NO RMS Displacement 0.004856 0.001200 NO Predicted change in Energy=-2.682293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912748 2.607177 1.228100 2 1 0 -1.720307 2.606847 1.228100 3 1 0 -3.508890 3.639392 1.228100 4 1 0 -3.509255 1.573683 1.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192441 0.000000 3 H 1.191995 2.065231 0.000000 4 H 1.193286 2.065857 2.065709 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 0.000203 0.000000 2 1 0 1.182637 0.152799 0.000000 3 1 0 -0.723595 0.947443 0.000000 4 1 0 -0.459042 -1.101256 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1413200 234.9693353 117.5276481 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 7.4244629265 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\ljr-BH3optimisation (11-11).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998503 0.000000 0.000000 -0.054689 Ang= -6.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999316 0.000000 0.000000 -0.036968 Ang= -4.24 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=889359. 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) = -26.4622592717 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0127 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 -0.000091687 -0.000548857 0.000000000 2 1 0.000921668 0.000014994 0.000000000 3 1 -0.000560323 0.000981887 0.000000000 4 1 -0.000269659 -0.000448024 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981887 RMS 0.000475294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130499 RMS 0.000585717 Search for a local minimum. Step number 6 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 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14334 R2 0.03898 0.20447 R3 0.04076 -0.03370 0.23261 A1 -0.00023 0.00395 -0.00544 0.16026 A2 0.00024 -0.00372 0.00519 -0.00024 0.16023 A3 -0.00002 -0.00024 0.00025 -0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10367 0.15958 0.16000 0.21969 Eigenvalues --- 0.25797 RFO step: Lambda=-1.09482169D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00261657 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.87D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25339 0.00092 0.00000 0.00443 0.00443 2.25782 R2 2.25254 0.00113 0.00000 0.00505 0.00505 2.25760 R3 2.25498 0.00052 0.00000 0.00220 0.00220 2.25718 A1 2.09481 -0.00002 0.00000 -0.00014 -0.00014 2.09467 A2 2.09399 0.00002 0.00000 0.00016 0.00016 2.09414 A3 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09437 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.004236 0.001800 NO RMS Displacement 0.002617 0.001200 NO Predicted change in Energy=-5.474110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912851 2.606806 1.228100 2 1 0 -1.718066 2.606594 1.228100 3 1 0 -3.510285 3.641361 1.228100 4 1 0 -3.509998 1.572339 1.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194786 0.000000 3 H 1.194668 2.069492 0.000000 4 H 1.194448 2.068986 2.069022 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 0.000030 0.000000 2 1 0 0.614778 -1.024451 0.000000 3 1 0 0.579494 1.044740 0.000000 4 1 0 -1.194272 -0.020438 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3191645 234.1716750 117.1226983 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 7.4116593433 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: "\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\ljr-BH3optimisation (11-11).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.836810 0.000000 0.000000 0.547494 Ang= 66.39 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=889359. 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) = -26.4622637157 A.U. after 6 cycles NFock= 6 Conv=0.85D-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 0.000102376 0.000064229 0.000000000 2 1 -0.000216417 0.000022313 0.000000000 3 1 0.000094795 -0.000134623 0.000000000 4 1 0.000019246 0.000048082 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216417 RMS 0.000087432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216421 RMS 0.000105331 Search for a local minimum. Step number 7 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 3 5 4 6 7 DE= -4.44D-06 DEPred=-5.47D-06 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 6.1184D-01 2.1217D-02 Trust test= 8.12D-01 RLast= 7.07D-03 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16733 R2 0.05714 0.21909 R3 0.04945 -0.02899 0.22793 A1 0.00221 0.00626 -0.00299 0.16012 A2 -0.00168 -0.00554 0.00312 -0.00010 0.16009 A3 -0.00054 -0.00072 -0.00012 -0.00002 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10401 0.15918 0.16000 0.25364 Eigenvalues --- 0.25773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.57258780D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85261 0.14739 Iteration 1 RMS(Cart)= 0.00044030 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25782 -0.00022 -0.00065 -0.00047 -0.00112 2.25670 R2 2.25760 -0.00016 -0.00074 0.00029 -0.00045 2.25714 R3 2.25718 -0.00005 -0.00032 0.00028 -0.00004 2.25714 A1 2.09467 -0.00003 0.00002 -0.00016 -0.00014 2.09453 A2 2.09414 0.00002 -0.00002 0.00014 0.00011 2.09426 A3 2.09437 0.00001 0.00000 0.00003 0.00003 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-1.631244D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1948 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1947 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1944 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0157 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9855 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9988 -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 -2.912851 2.606806 1.228100 2 1 0 -1.718066 2.606594 1.228100 3 1 0 -3.510285 3.641361 1.228100 4 1 0 -3.509998 1.572339 1.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194786 0.000000 3 H 1.194668 2.069492 0.000000 4 H 1.194448 2.068986 2.069022 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 0.000030 0.000000 2 1 0 0.614778 -1.024451 0.000000 3 1 0 0.579494 1.044740 0.000000 4 1 0 -1.194272 -0.020438 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3191645 234.1716750 117.1226983 ********************************************************************** 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 -- -6.73057 -0.51760 -0.35680 -0.35676 Alpha virt. eigenvalues -- -0.07460 0.18850 0.18855 0.19177 0.40232 Alpha virt. eigenvalues -- 0.40233 0.46358 0.60793 1.09319 1.14235 Alpha virt. eigenvalues -- 1.14244 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849479 0.401026 0.401038 0.401045 2 H 0.401026 0.628125 -0.023317 -0.023351 3 H 0.401038 -0.023317 0.628098 -0.023344 4 H 0.401045 -0.023351 -0.023344 0.628104 Mulliken charges: 1 1 B -0.052589 2 H 0.017516 3 H 0.017525 4 H 0.017547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3153 YY= -9.3149 ZZ= -7.2615 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6843 ZZ= 1.3691 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0792 YYY= 0.0043 ZZZ= 0.0000 XYY= 0.0780 XXY= -0.0039 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5506 YYYY= -23.5578 ZZZZ= -7.4144 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8514 XXZZ= -5.3484 YYZZ= -5.3499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.411659343328D+00 E-N=-7.496023353644D+01 KE= 2.612332731003D+01 Symmetry A' KE= 2.612332731003D+01 Symmetry A" KE= 5.413953469226D-34 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|3-21G|B1H3|LJR12|11-Nov-201 4|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||BH3 Optimisation||0,1|B,-2.9128513278,2.6068058136,1.2281|H,-1.7180655248, 2.6065936845,1.2281|H,-3.5102853612,3.6413613868,1.2281|H,-3.509997786 2,1.5723391151,1.2281||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.4622 637|RMSD=8.501e-009|RMSF=8.743e-005|Dipole=-0.0001012,-0.0000397,0.|Qu adrupole=-0.508965,-0.5089026,1.0178676,-0.0001791,0.,0.|PG=CS [SG(B1H 3)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 14:27:28 2014.