Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6108. 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/6-31g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=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 -2.91281 2.61112 1.22815 H -1.37281 2.61112 1.22815 H -3.67781 3.93614 1.22815 H -3.68781 1.26878 1.22815 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) 120.0 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 -2.912811 2.611120 1.228148 2 1 0 -1.372811 2.611120 1.228148 3 1 0 -3.677811 3.936139 1.228148 4 1 0 -3.687811 1.268780 1.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.540000 0.000000 3 H 1.530000 2.658703 0.000000 4 H 1.550000 2.676023 2.667377 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 1.540000 0.002167 0.000000 3 1 0 -0.765002 1.327183 0.000000 4 1 0 -0.774998 -1.340175 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224539 139.9085706 70.4787937 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496404468 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= 7.64D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') 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) = -26.5094379429 A.U. after 10 cycles NFock= 10 Conv=0.26D-09 -V/T= 2.0304 ********************************************************************** 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 -- -6.86129 -0.47060 -0.32372 -0.32192 Alpha virt. eigenvalues -- -0.08453 0.01721 0.08665 0.08928 0.41231 Alpha virt. eigenvalues -- 0.43483 0.43654 0.56131 0.79708 0.85522 Alpha virt. eigenvalues -- 0.85624 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849673 0.338936 0.339708 0.338142 2 H 0.338936 0.734437 -0.014673 -0.014191 3 H 0.339708 -0.014673 0.732823 -0.014429 4 H 0.338142 -0.014191 -0.014429 0.736080 Mulliken charges: 1 1 B 0.133540 2 H -0.044509 3 H -0.043429 4 H -0.045601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.6047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0266 Z= 0.0000 Tot= 0.0266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1633 YY= -10.1633 ZZ= -8.1836 XY= -0.0116 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6599 YY= -0.6599 ZZ= 1.3198 XY= -0.0116 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3984 YYY= 0.0729 ZZZ= 0.0000 XYY= -0.3982 XXY= 0.0243 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0305 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.7127 YYYY= -35.7133 ZZZZ= -8.7142 XXXY= -0.1311 XXXZ= 0.0000 YYYX= -0.1127 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.9044 XXZZ= -7.9008 YYZZ= -7.9009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0472 N-N= 5.749640446764D+00 E-N=-7.142491400033D+01 KE= 2.572739736887D+01 Symmetry A' KE= 2.572739736887D+01 Symmetry A" KE= 4.959297906652D-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 0.000026146 -0.000752279 0.000000000 2 1 -0.074438507 -0.000106395 0.000000000 3 1 0.036896851 -0.064016139 0.000000000 4 1 0.037515510 0.064874812 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.074438507 RMS 0.037212529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074940991 RMS 0.048721852 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 0.10131 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=-8.71374792D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.11338570 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07444 0.00000 -0.17322 -0.17322 2.73696 R2 2.89128 -0.07389 0.00000 -0.16986 -0.16986 2.72142 R3 2.92908 -0.07494 0.00000 -0.17648 -0.17648 2.75260 A1 2.09440 0.00016 0.00000 0.00028 0.00028 2.09467 A2 2.09440 -0.00015 0.00000 -0.00028 -0.00028 2.09412 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.074941 0.000450 NO RMS Force 0.048722 0.000300 NO Maximum Displacement 0.173202 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.401062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912804 2.610462 1.228148 2 1 0 -1.464465 2.610194 1.228148 3 1 0 -3.632979 3.857570 1.228148 4 1 0 -3.640995 1.348933 1.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.448339 0.000000 3 H 1.440114 2.501679 0.000000 4 H 1.456612 2.515564 2.508650 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 0.001836 0.000000 2 1 0 1.448336 0.004269 0.000000 3 1 0 -0.722499 1.247599 0.000000 4 1 0 -0.725838 -1.261049 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3861631 158.3491113 79.6805639 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134139210 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= 6.61D-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 -0.000932 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= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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) = -26.5464329587 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0265 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 0.000024756 -0.001408938 0.000000000 2 1 -0.067067075 -0.000085616 0.000000000 3 1 0.033040266 -0.057315308 0.000000000 4 1 0.034002053 0.058809862 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067067075 RMS 0.033530370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067931857 RMS 0.043898364 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= -3.70D-02 DEPred=-3.40D-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 0.08323 R2 -0.01974 0.08680 R3 -0.02092 -0.02036 0.07985 A1 0.00005 0.00004 0.00005 0.16000 A2 -0.00005 -0.00004 -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)= 0.13093128 RMS(Int)= 0.09588551 Iteration 2 RMS(Cart)= 0.09586001 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.78D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73696 -0.06707 -0.34643 0.00000 -0.34643 2.39053 R2 2.72142 -0.06616 -0.33972 0.00000 -0.33972 2.38170 R3 2.75260 -0.06793 -0.35295 0.00000 -0.35295 2.39964 A1 2.09467 0.00013 0.00056 0.00000 0.00056 2.09523 A2 2.09412 -0.00013 -0.00055 0.00000 -0.00055 2.09357 A3 2.09439 0.00000 -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 0.067932 0.000450 NO RMS Force 0.043898 0.000300 NO Maximum Displacement 0.346404 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.203157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912790 2.609109 1.228148 2 1 0 -1.647775 2.608405 1.228148 3 1 0 -3.543270 3.700420 1.228148 4 1 0 -3.547408 1.509224 1.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.265016 0.000000 3 H 1.260343 2.187555 0.000000 4 H 1.269837 2.194722 2.191199 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 0.001160 0.000000 2 1 0 1.264972 0.011696 0.000000 3 1 0 -0.640152 1.086826 0.000000 4 1 0 -0.624820 -1.104320 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6789720 208.1010620 104.4435186 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990824652 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= 4.59D-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 -0.003510 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= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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) = -26.5997274160 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0137 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 -0.000001802 -0.002601016 0.000000000 2 1 -0.028828021 -0.000024822 0.000000000 3 1 0.013642584 -0.023656608 0.000000000 4 1 0.015187239 0.026282446 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028828021 RMS 0.014448169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030354881 RMS 0.018891540 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 0.10586 R2 0.00278 0.10919 R3 0.00176 0.00225 0.10257 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10163 0.10435 0.11164 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.50526350D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40692. Iteration 1 RMS(Cart)= 0.09267333 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39053 -0.02883 -0.14097 0.00017 -0.14080 2.24973 R2 2.38170 -0.02731 -0.13824 0.01442 -0.12382 2.25788 R3 2.39964 -0.03035 -0.14362 -0.01508 -0.15870 2.24094 A1 2.09523 0.00005 0.00023 -0.00004 0.00018 2.09542 A2 2.09357 -0.00005 -0.00022 0.00005 -0.00018 2.09339 A3 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030355 0.000450 NO RMS Force 0.018892 0.000300 NO Maximum Displacement 0.140909 0.001800 NO RMS Displacement 0.092673 0.001200 NO Predicted change in Energy=-8.947711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912848 2.605151 1.228148 2 1 0 -1.722340 2.604346 1.228148 3 1 0 -3.510617 3.639688 1.228148 4 1 0 -3.505437 1.577974 1.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190508 0.000000 3 H 1.194819 2.066365 0.000000 4 H 1.185856 2.057395 2.061721 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 -0.000819 0.000000 2 1 0 1.190212 0.025759 0.000000 3 1 0 -0.621406 1.019694 0.000000 4 1 0 -0.568805 -1.041356 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.1061211 234.7352401 117.9573620 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4381183553 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= 3.82D-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= 0.999975 0.000000 0.000000 -0.007059 Ang= -0.81 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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) = -26.6059290623 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0060 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 0.000101429 0.003465567 0.000000000 2 1 0.001366587 0.000179438 0.000000000 3 1 0.000421849 -0.000545590 0.000000000 4 1 -0.001889864 -0.003099415 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465567 RMS 0.001515855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629075 RMS 0.001492213 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= -6.20D-03 DEPred=-8.95D-03 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 8.4853D-01 7.3694D-01 Trust test= 6.93D-01 RLast= 2.46D-01 DXMaxT set to 7.37D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13988 R2 0.03143 0.13321 R3 0.04164 0.03595 0.14915 A1 -0.00052 -0.00046 -0.00059 0.16000 A2 0.00052 0.00045 0.00058 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= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10254 0.10524 0.15998 0.16000 Eigenvalues --- 0.21450 RFO step: Lambda=-7.51322672D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04443. Iteration 1 RMS(Cart)= 0.00923666 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.55D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24973 0.00137 0.00626 -0.00246 0.00380 2.25353 R2 2.25788 -0.00068 0.00550 -0.01989 -0.01439 2.24349 R3 2.24094 0.00363 0.00705 0.01775 0.02480 2.26575 A1 2.09542 -0.00020 -0.00001 -0.00121 -0.00121 2.09420 A2 2.09339 0.00020 0.00001 0.00118 0.00119 2.09458 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 0.003629 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.013234 0.001800 NO RMS Displacement 0.009237 0.001200 NO Predicted change in Energy=-5.521540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912668 2.609284 1.228148 2 1 0 -1.720150 2.609434 1.228148 3 1 0 -3.506203 3.637470 1.228148 4 1 0 -3.512222 1.570971 1.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192518 0.000000 3 H 1.187203 2.060788 0.000000 4 H 1.198982 2.071214 2.066508 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 0.001249 0.000000 2 1 0 1.190569 0.069401 0.000000 3 1 0 -0.651201 0.993917 0.000000 4 1 0 -0.539369 -1.069563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.3020619 233.5598817 117.4614850 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4225351780 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= 3.85D-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= 0.999855 0.000000 0.000000 -0.017025 Ang= -1.95 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) = -26.6059280505 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0062 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 -0.000215327 -0.004587124 0.000000000 2 1 0.000391305 -0.000150418 0.000000000 3 1 -0.001542393 0.002505400 0.000000000 4 1 0.001366414 0.002232142 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587124 RMS 0.001750461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940931 RMS 0.001497850 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= 1.01D-06 DEPred=-5.52D-05 R=-1.83D-02 Trust test=-1.83D-02 RLast= 2.90D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13207 R2 0.02474 0.18713 R3 0.03345 -0.04093 0.22245 A1 -0.00001 0.00421 -0.00502 0.16027 A2 -0.00002 -0.00399 0.00468 -0.00025 0.16023 A3 0.00004 -0.00022 0.00034 -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 -0.50645. Iteration 1 RMS(Cart)= 0.00467845 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.65D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25353 0.00039 -0.00192 0.00000 -0.00192 2.25161 R2 2.24349 0.00294 0.00729 0.00000 0.00729 2.25078 R3 2.26575 -0.00262 -0.01256 0.00000 -0.01256 2.25319 A1 2.09420 0.00018 0.00061 0.00000 0.00061 2.09482 A2 2.09458 -0.00016 -0.00060 0.00000 -0.00060 2.09398 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 0.002941 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.006701 0.001800 NO RMS Displacement 0.004678 0.001200 NO Predicted change in Energy=-2.559808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912760 2.607191 1.228148 2 1 0 -1.721260 2.606857 1.228148 3 1 0 -3.508438 3.638594 1.228148 4 1 0 -3.508785 1.574517 1.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191500 0.000000 3 H 1.191060 2.063611 0.000000 4 H 1.192335 2.064212 2.064077 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 0.000202 0.000000 2 1 0 1.182128 0.149355 0.000000 3 1 0 -0.720371 0.948723 0.000000 4 1 0 -0.461757 -1.099089 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.5103562 235.3440229 117.7135801 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4303334115 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= 3.84D-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= 0.998680 0.000000 0.000000 -0.051371 Ang= -5.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999409 0.000000 0.000000 -0.034361 Ang= -3.94 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) = -26.6059550020 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0061 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 -0.000089552 -0.000538635 0.000000000 2 1 0.000884027 0.000016603 0.000000000 3 1 -0.000538298 0.000945127 0.000000000 4 1 -0.000256177 -0.000423095 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945127 RMS 0.000457128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087652 RMS 0.000561852 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 0.14264 R2 0.03845 0.20226 R3 0.03985 -0.03285 0.23039 A1 -0.00022 0.00374 -0.00523 0.16024 A2 0.00024 -0.00350 0.00498 -0.00022 0.16020 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 0.10368 0.15959 0.16000 0.21756 Eigenvalues --- 0.25490 RFO step: Lambda=-1.01727912D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00253201 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25161 0.00088 0.00000 0.00429 0.00429 2.25590 R2 2.25078 0.00109 0.00000 0.00491 0.00491 2.25569 R3 2.25319 0.00049 0.00000 0.00210 0.00210 2.25528 A1 2.09482 -0.00002 0.00000 -0.00015 -0.00015 2.09467 A2 2.09398 0.00002 0.00000 0.00016 0.00016 2.09414 A3 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.004098 0.001800 NO RMS Displacement 0.002532 0.001200 NO Predicted change in Energy=-5.086397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.912860 2.606822 1.228148 2 1 0 -1.719091 2.606612 1.228148 3 1 0 -3.509790 3.640502 1.228148 4 1 0 -3.509501 1.573222 1.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193769 0.000000 3 H 1.193658 2.067736 0.000000 4 H 1.193445 2.067236 2.067280 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 0.659971 -0.994718 0.000000 3 1 0 0.531148 1.069001 0.000000 4 1 0 -1.191119 -0.074432 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7147112 234.5693501 117.3210040 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4179311885 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= 3.86D-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= 0.849733 0.000000 0.000000 0.527213 Ang= 63.63 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) = -26.6059592229 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0063 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 0.000096594 0.000059682 0.000000000 2 1 -0.000204133 0.000022317 0.000000000 3 1 0.000090384 -0.000126800 0.000000000 4 1 0.000017155 0.000044800 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204133 RMS 0.000082467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204137 RMS 0.000099467 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= -4.22D-06 DEPred=-5.09D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-03 DXNew= 6.1969D-01 2.0551D-02 Trust test= 8.30D-01 RLast= 6.85D-03 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16600 R2 0.05623 0.21654 R3 0.04817 -0.02838 0.22586 A1 0.00231 0.00614 -0.00272 0.16008 A2 -0.00175 -0.00541 0.00284 -0.00006 0.16005 A3 -0.00055 -0.00074 -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 0.10400 0.15913 0.16000 0.25070 Eigenvalues --- 0.25468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.41032419D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85481 0.14519 Iteration 1 RMS(Cart)= 0.00042073 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25590 -0.00020 -0.00062 -0.00044 -0.00107 2.25483 R2 2.25569 -0.00016 -0.00071 0.00028 -0.00044 2.25525 R3 2.25528 -0.00005 -0.00030 0.00026 -0.00004 2.25524 A1 2.09467 -0.00003 0.00002 -0.00016 -0.00014 2.09453 A2 2.09414 0.00002 -0.00002 0.00014 0.00011 2.09425 A3 2.09438 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 0.000204 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.470661D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1938 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1937 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0157 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9854 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9989 -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 -2.912860 2.606822 1.228148 2 1 0 -1.719091 2.606612 1.228148 3 1 0 -3.509790 3.640502 1.228148 4 1 0 -3.509501 1.573222 1.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193769 0.000000 3 H 1.193658 2.067736 0.000000 4 H 1.193445 2.067236 2.067280 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 0.659971 -0.994718 0.000000 3 1 0 0.531148 1.069001 0.000000 4 1 0 -1.191119 -0.074432 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7147112 234.5693501 117.3210040 ********************************************************************** 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 -- -6.76613 -0.51529 -0.35300 -0.35297 Alpha virt. eigenvalues -- -0.06817 0.16629 0.17949 0.17952 0.38583 Alpha virt. eigenvalues -- 0.38587 0.44249 0.48806 0.95303 1.00879 Alpha virt. eigenvalues -- 1.00890 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700594 0.401008 0.401019 0.401029 2 H 0.401008 0.684292 -0.026564 -0.026599 3 H 0.401019 -0.026564 0.684255 -0.026592 4 H 0.401029 -0.026599 -0.026592 0.684258 Mulliken charges: 1 1 B 0.096350 2 H -0.032136 3 H -0.032118 4 H -0.032096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.0040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1043 YY= -9.1039 ZZ= -6.9985 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7020 YY= -0.7017 ZZ= 1.4038 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -0.0005 ZZZ= 0.0000 XYY= -0.0051 XXY= 0.0010 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7939 YYYY= -22.8014 ZZZZ= -6.5976 XXXY= 0.0006 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5992 XXZZ= -5.0613 YYZZ= -5.0628 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 7.417931188486D+00 E-N=-7.550825539494D+01 KE= 2.643857032254D+01 Symmetry A' KE= 2.643857032254D+01 Symmetry A" KE= 6.600144712248D-34 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G|B1H3|LJR12|11-Nov-201 4|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||BH3 Optimisation||0,1|B,-2.912860179,2.606822478,1.22814839|H,-1.719090831 2,2.6066118575,1.22814839|H,-3.5097904982,3.6405019015,1.22814839|H,-3 .5095011516,1.573222223,1.22814839||Version=EM64W-G09RevD.01|State=1-A '|HF=-26.6059592|RMSD=5.562e-009|RMSF=8.247e-005|Dipole=-0.0001116,-0. 0000472,0.|Quadrupole=-0.5218958,-0.521766,1.0436618,-0.0001548,0.,0.| PG=CS [SG(B1H3)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 14:14:11 2014.