Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9280. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\BH£ optimisation.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.45433 0.19231 0. H 0.07567 0.19231 0. H -2.22933 1.53465 0. H -2.22433 -1.14137 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 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 -1.454327 0.192308 0.000000 2 1 0 0.075673 0.192308 0.000000 3 1 0 -2.229327 1.534647 0.000000 4 1 0 -2.224327 -1.141371 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.550000 2.667377 0.000000 4 H 1.540000 2.658703 2.676023 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 0.002165 0.000000 2 1 0 -0.765000 1.327184 0.000000 3 1 0 -0.775000 -1.340174 0.000000 4 1 0 1.540000 0.002165 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224545 139.9085716 70.4787941 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 5.7496404636 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.3665610239 A.U. after 10 cycles NFock= 10 Conv=0.99D-09 -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 -0.32374 Alpha virt. eigenvalues -- -0.08925 0.02691 0.09377 0.09662 0.43423 Alpha virt. eigenvalues -- 0.43906 0.44101 0.72736 0.95623 1.00598 Alpha virt. eigenvalues -- 1.00709 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999942 0.343086 0.341599 0.342352 2 H 0.343086 0.669139 -0.010924 -0.011129 3 H 0.341599 -0.010924 0.671894 -0.010725 4 H 0.342352 -0.011129 -0.010725 0.670504 Mulliken charges: 1 1 B -0.026980 2 H 0.009827 3 H 0.008155 4 H 0.008997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.8429 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= -10.1898 YY= -10.1898 ZZ= -8.4512 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5795 YY= -0.5795 ZZ= 1.1591 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7215 YYY= 0.0431 ZZZ= 0.0000 XYY= -0.7215 XXY= 0.0144 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9958 YYYY= -34.9959 ZZZZ= -9.5222 XXXY= -0.1136 XXXZ= 0.0000 YYYX= -0.0842 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6652 XXZZ= -8.0489 YYZZ= -8.0489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0439 N-N= 5.749640463589D+00 E-N=-7.093520709602D+01 KE= 2.543804821358D+01 Symmetry A' KE= 2.543804821358D+01 Symmetry A" KE= 0.000000000000D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000651479 0.000347802 0.000000000 2 1 -0.072908368 0.000050850 0.000000000 3 1 0.036924451 -0.064048493 0.000000000 4 1 0.036635396 0.063649840 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072908368 RMS 0.036714276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073929847 RMS 0.048069500 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 0.10591 R2 0.00000 0.10131 R3 0.00000 0.00000 0.10358 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 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55373431D-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)= 0.00000873 Iteration 2 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07291 0.00000 -0.16986 -0.16986 2.72142 R2 2.92908 -0.07393 0.00000 -0.17648 -0.17648 2.75260 R3 2.91018 -0.07344 0.00000 -0.17321 -0.17321 2.73697 A1 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A2 2.09440 0.00014 0.00000 0.00026 0.00026 2.09466 A3 2.09440 -0.00014 0.00000 -0.00026 -0.00026 2.09414 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073930 0.000450 NO RMS Force 0.048069 0.000300 NO Maximum Displacement 0.170958 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.349282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.454906 0.192634 0.000000 2 1 0 -0.014794 0.192762 0.000000 3 1 0 -2.183317 1.454037 0.000000 4 1 0 -2.179292 -1.061542 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440112 0.000000 3 H 1.456613 2.508646 0.000000 4 H 1.448341 2.501665 2.515581 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 0.001833 0.000000 2 1 0 -0.722534 1.247572 0.000000 3 1 0 -0.725805 -1.261071 0.000000 4 1 0 1.448339 0.004334 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3884958 158.3468474 79.6805664 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 6.1134141173 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: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\BH£ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000949 Ang= -0.11 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4031264005 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.001195425 0.000661783 0.000000000 2 1 -0.065558452 0.000043042 0.000000000 3 1 0.033604917 -0.058283573 0.000000000 4 1 0.033148960 0.057578748 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065558452 RMS 0.033216726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067277510 RMS 0.043487869 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 0.08604 R2 -0.02107 0.07918 R3 -0.02048 -0.02161 0.08252 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00005 0.00005 0.00005 0.00000 0.16000 A3 -0.00005 -0.00005 -0.00005 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)= 0.09588546 Iteration 2 RMS(Cart)= 0.09586007 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72142 -0.06556 -0.33973 0.00000 -0.33973 2.38169 R2 2.75260 -0.06728 -0.35295 0.00000 -0.35295 2.39965 R3 2.73697 -0.06644 -0.34642 0.00000 -0.34642 2.39055 A1 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09438 A2 2.09466 0.00013 0.00052 0.00000 0.00052 2.09518 A3 2.09414 -0.00013 -0.00051 0.00000 -0.00051 2.09363 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.067278 0.000450 NO RMS Force 0.043488 0.000300 NO Maximum Displacement 0.341973 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.176374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.456093 0.193304 0.000000 2 1 0 -0.195758 0.193641 0.000000 3 1 0 -2.091286 1.292857 0.000000 4 1 0 -2.089170 -0.901911 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260335 0.000000 3 H 1.269838 2.191187 0.000000 4 H 1.265022 2.187520 2.194769 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 0.001151 0.000000 2 1 0 -0.640182 1.086790 0.000000 3 1 0 -0.624795 -1.104343 0.000000 4 1 0 1.264978 0.011797 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6881948 208.0920254 104.4435305 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 6.9990831092 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: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\BH£ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003517 Ang= -0.40 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4561400206 A.U. after 10 cycles NFock= 10 Conv=0.82D-09 -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 -0.002269081 0.001304451 0.000000000 2 1 -0.027168254 0.000018096 0.000000000 3 1 0.015110959 -0.026199068 0.000000000 4 1 0.014326376 0.024876520 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027168254 RMS 0.014386867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030244534 RMS 0.018810847 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 0.10879 R2 0.00177 0.10201 R3 0.00233 0.00124 0.10537 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00001 0.00001 0.00001 0.00000 0.16000 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= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10144 0.10422 0.11051 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.64702129D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40177. Iteration 1 RMS(Cart)= 0.09152883 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38169 -0.02717 -0.13649 0.01465 -0.12184 2.25985 R2 2.39965 -0.03024 -0.14181 -0.01530 -0.15711 2.24254 R3 2.39055 -0.02871 -0.13918 0.00011 -0.13907 2.25148 A1 2.09438 0.00000 0.00000 -0.00002 -0.00003 2.09435 A2 2.09518 0.00006 0.00021 0.00005 0.00026 2.09543 A3 2.09363 -0.00005 -0.00020 -0.00003 -0.00023 2.09340 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030245 0.000450 NO RMS Force 0.018811 0.000300 NO Maximum Displacement 0.132278 0.001800 NO RMS Displacement 0.091528 0.001200 NO Predicted change in Energy=-8.868370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.459519 0.195335 0.000000 2 1 0 -0.263660 0.195767 0.000000 3 1 0 -2.053195 1.222859 0.000000 4 1 0 -2.055934 -0.836069 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195859 0.000000 3 H 1.186700 2.063336 0.000000 4 H 1.191430 2.068075 2.058930 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000840 0.000000 2 1 0 -0.613969 1.025377 0.000000 3 1 0 -0.577335 -1.037634 0.000000 4 1 0 1.191304 0.016457 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7562822 234.3449706 117.7722277 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 7.4322830794 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: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\BH£ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003132 Ang= -0.36 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622324299 A.U. after 10 cycles NFock= 10 Conv=0.94D-09 -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 0.003057209 -0.001873058 0.000000000 2 1 -0.000708048 -0.000096609 0.000000000 3 1 -0.001798221 0.003291880 0.000000000 4 1 -0.000550939 -0.001322213 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291880 RMS 0.001567572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003749934 RMS 0.001543099 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=-8.87D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2789D-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 0.13355 R2 0.03659 0.15033 R3 0.03192 0.04255 0.14059 A1 0.00001 0.00001 0.00001 0.16000 A2 -0.00047 -0.00061 -0.00054 0.00000 0.16001 A3 0.00046 0.00060 0.00052 0.00000 -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 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10255 0.10526 0.15998 0.16000 Eigenvalues --- 0.21669 RFO step: Lambda=-7.98154486D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04607. Iteration 1 RMS(Cart)= 0.00950304 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25985 -0.00071 0.00561 -0.02057 -0.01495 2.24489 R2 2.24254 0.00375 0.00724 0.01822 0.02546 2.26800 R3 2.25148 0.00142 0.00641 -0.00252 0.00389 2.25536 A1 2.09435 0.00001 0.00000 0.00003 0.00003 2.09438 A2 2.09543 -0.00021 -0.00001 -0.00124 -0.00125 2.09418 A3 2.09340 0.00021 0.00001 0.00121 0.00122 2.09462 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003750 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.018186 0.001800 NO RMS Displacement 0.009504 0.001200 NO Predicted change in Energy=-5.868937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.455914 0.193055 0.000000 2 1 0 -0.267967 0.192976 0.000000 3 1 0 -2.055919 1.232482 0.000000 4 1 0 -2.052507 -0.840622 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.187946 0.000000 3 H 1.200173 2.068174 0.000000 4 H 1.193488 2.062258 2.073107 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 -0.651168 0.994871 0.000000 3 1 0 -0.540398 -1.070335 0.000000 4 1 0 1.191566 0.068997 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9735925 233.1276152 117.2709854 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 7.4165262345 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: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\BH£ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.000000 0.000000 -0.020707 Ang= -2.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=886887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.4622299261 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 -0.004065807 0.002593592 0.000000000 2 1 0.003106714 0.000087506 0.000000000 3 1 0.001305792 -0.002406895 0.000000000 4 1 -0.000346699 -0.000274203 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065807 RMS 0.001839621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003106710 RMS 0.001575729 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= 2.50D-06 DEPred=-5.87D-05 R=-4.27D-02 Trust test=-4.27D-02 RLast= 2.98D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18935 R2 -0.04204 0.22439 R3 0.02512 0.03415 0.13261 A1 -0.00022 0.00031 0.00003 0.16000 A2 0.00439 -0.00522 -0.00004 -0.00002 0.16029 A3 -0.00417 0.00492 0.00001 0.00002 -0.00027 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16026 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 -0.51334. Iteration 1 RMS(Cart)= 0.00487889 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.68D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24489 0.00311 0.00768 0.00000 0.00768 2.25257 R2 2.26800 -0.00274 -0.01307 0.00000 -0.01307 2.25493 R3 2.25536 0.00041 -0.00200 0.00000 -0.00200 2.25337 A1 2.09438 -0.00001 -0.00002 0.00000 -0.00002 2.09437 A2 2.09418 0.00019 0.00064 0.00000 0.00064 2.09483 A3 2.09462 -0.00018 -0.00063 0.00000 -0.00063 2.09399 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.009336 0.001800 NO RMS Displacement 0.004879 0.001200 NO Predicted change in Energy=-2.660987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.457764 0.194226 0.000000 2 1 0 -0.265756 0.194408 0.000000 3 1 0 -2.054522 1.227542 0.000000 4 1 0 -2.054266 -0.838285 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192008 0.000000 3 H 1.193257 2.065684 0.000000 4 H 1.192431 2.065242 2.065827 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 0.000199 0.000000 2 1 0 -0.739092 0.935414 0.000000 3 1 0 -0.440866 -1.108628 0.000000 4 1 0 1.179959 0.172218 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1387569 234.9785908 117.5293233 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 7.4245157173 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: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\BH£ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997893 0.000000 0.000000 -0.064877 Ang= -7.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999023 0.000000 0.000000 -0.044200 Ang= -5.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=886887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.4622596147 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 -0.000416923 0.000350692 0.000000000 2 1 0.001127999 -0.000007172 0.000000000 3 1 -0.000261294 0.000469458 0.000000000 4 1 -0.000449782 -0.000812978 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127999 RMS 0.000476195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127997 RMS 0.000588537 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 0.20447 R2 -0.03369 0.23277 R3 0.03907 0.04070 0.14334 A1 -0.00019 0.00020 -0.00002 0.16000 A2 0.00389 -0.00536 -0.00022 -0.00001 0.16025 A3 -0.00370 0.00517 0.00023 0.00001 -0.00024 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16022 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10367 0.15959 0.16000 0.21976 Eigenvalues --- 0.25804 RFO step: Lambda=-1.10477792D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00430. Iteration 1 RMS(Cart)= 0.00262979 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.82D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25257 0.00113 -0.00003 0.00507 0.00504 2.25761 R2 2.25493 0.00054 0.00005 0.00220 0.00225 2.25718 R3 2.25337 0.00093 0.00001 0.00446 0.00447 2.25784 A1 2.09437 0.00000 0.00000 0.00000 0.00000 2.09436 A2 2.09483 -0.00002 0.00000 -0.00015 -0.00016 2.09467 A3 2.09399 0.00002 0.00000 0.00016 0.00016 2.09415 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.004542 0.001800 NO RMS Displacement 0.002630 0.001200 NO Predicted change in Energy=-5.524395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.458027 0.194503 0.000000 2 1 0 -0.263352 0.194624 0.000000 3 1 0 -2.055325 1.228882 0.000000 4 1 0 -2.055604 -0.840117 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194674 0.000000 3 H 1.194448 2.069022 0.000000 4 H 1.194796 2.069506 2.068999 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 0.000029 0.000000 2 1 0 0.610733 1.026797 0.000000 3 1 0 -1.194346 0.015589 0.000000 4 1 0 0.583613 -1.042531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3181646 234.1685572 117.1216685 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 7.4116267704 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: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\BH£ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.823826 0.000000 0.000000 0.566843 Ang= 69.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=886887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.4622642890 A.U. after 6 cycles NFock= 6 Conv=0.86D-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 0.000003575 -0.000123598 0.000000000 2 1 -0.000163754 -0.000015387 0.000000000 3 1 0.000030190 -0.000040521 0.000000000 4 1 0.000129989 0.000179506 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179506 RMS 0.000088513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220455 RMS 0.000106420 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= -4.67D-06 DEPred=-5.52D-06 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-03 DXNew= 6.1208D-01 2.1310D-02 Trust test= 8.46D-01 RLast= 7.10D-03 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21895 R2 -0.02916 0.22767 R3 0.05731 0.04948 0.16785 A1 -0.00081 -0.00029 -0.00068 0.16000 A2 0.00626 -0.00287 0.00228 -0.00001 0.16010 A3 -0.00545 0.00315 -0.00160 0.00000 -0.00009 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16009 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10402 0.15918 0.16000 0.25356 Eigenvalues --- 0.25791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.60799604D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85227 0.14773 Iteration 1 RMS(Cart)= 0.00044741 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25761 -0.00016 -0.00074 0.00030 -0.00044 2.25716 R2 2.25718 -0.00005 -0.00033 0.00030 -0.00003 2.25715 R3 2.25784 -0.00022 -0.00066 -0.00049 -0.00115 2.25669 A1 2.09436 0.00001 0.00000 0.00004 0.00004 2.09440 A2 2.09467 -0.00003 0.00002 -0.00017 -0.00015 2.09452 A3 2.09415 0.00002 -0.00002 0.00013 0.00011 2.09426 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.672478D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1944 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1948 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 119.9983 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0157 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.986 -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 -1.458027 0.194503 0.000000 2 1 0 -0.263352 0.194624 0.000000 3 1 0 -2.055325 1.228882 0.000000 4 1 0 -2.055604 -0.840117 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194674 0.000000 3 H 1.194448 2.069022 0.000000 4 H 1.194796 2.069506 2.068999 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 0.000029 0.000000 2 1 0 0.610733 1.026797 0.000000 3 1 0 -1.194346 0.015589 0.000000 4 1 0 0.583613 -1.042531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3181646 234.1685572 117.1216685 ********************************************************************** 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 -0.35679 -0.35676 Alpha virt. eigenvalues -- -0.07459 0.18850 0.18855 0.19177 0.40231 Alpha virt. eigenvalues -- 0.40233 0.46359 0.60793 1.09319 1.14234 Alpha virt. eigenvalues -- 1.14243 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849481 0.401038 0.401045 0.401026 2 H 0.401038 0.628099 -0.023344 -0.023316 3 H 0.401045 -0.023344 0.628101 -0.023350 4 H 0.401026 -0.023316 -0.023350 0.628126 Mulliken charges: 1 1 B -0.052588 2 H 0.017524 3 H 0.017549 4 H 0.017515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5394 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= -0.6844 ZZ= 1.3691 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0793 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0780 XXY= 0.0032 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= -23.5580 ZZZZ= -7.4144 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8514 XXZZ= -5.3484 YYZZ= -5.3500 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.411626770398D+00 E-N=-7.496015624030D+01 KE= 2.612331210430D+01 Symmetry A' KE= 2.612331210430D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-LAP73|FOpt|RB3LYP|3-21G|B1H3|YZ8711|14-Nov- 2013|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0,1| B,-1.4580268939,0.1945025333,0.|H,-0.2633524103,0.194624176,0.|H,-2.05 53248103,1.228881719,0.|H,-2.0556036855,-0.8401174183,0.||Version=EM64 W-G09RevD.01|State=1-A'|HF=-26.4622643|RMSD=8.591e-009|RMSF=8.851e-005 |Dipole=0.0000138,0.000113,0.|Quadrupole=-0.5087704,-0.5090966,1.01786 71,0.0000613,0.,0.|PG=CS [SG(B1H3)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 13:09:54 2013.