Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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 10-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\sh_bh3_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ SH_bh3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 2.52459 0.14754 0. H 3.30709 1.47392 0. H 3.28665 -1.20218 0. H 0.99466 0.16204 0. 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) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.53 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.012 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9957 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9923 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 2.524590 0.147541 0.000000 2 1 0 3.307093 1.473923 0.000000 3 1 0 3.286654 -1.202185 0.000000 4 1 0 0.994659 0.162040 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.540000 0.000000 3 H 1.550000 2.676185 0.000000 4 H 1.530000 2.658645 2.667274 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 0.002138 0.000000 2 1 0 1.539913 0.018500 0.000000 3 1 0 -0.760978 -1.348200 0.000000 4 1 0 -0.778935 1.319013 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0361946 139.8952188 70.4787887 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496405183 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.18D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.5169826101 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.86646 -0.46652 -0.32036 -0.31860 Alpha virt. eigenvalues -- -0.08111 0.02023 0.08938 0.09199 0.41476 Alpha virt. eigenvalues -- 0.42476 0.42663 0.54083 0.78193 0.81057 Alpha virt. eigenvalues -- 0.81064 1.20497 1.20753 1.33031 1.33648 Alpha virt. eigenvalues -- 1.34455 2.02431 2.11477 2.12819 2.13283 Alpha virt. eigenvalues -- 2.19985 2.20396 2.46764 2.64722 2.65984 Alpha virt. eigenvalues -- 3.46256 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.818438 0.345024 0.343987 0.346049 2 H 0.345024 0.731891 -0.013829 -0.014258 3 H 0.343987 -0.013829 0.734106 -0.014046 4 H 0.346049 -0.014258 -0.014046 0.729712 Mulliken charges: 1 1 B 0.146502 2 H -0.048828 3 H -0.050218 4 H -0.047457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.2662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0265 Z= 0.0000 Tot= 0.0265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9838 YY= -9.9848 ZZ= -8.0863 XY= -0.0119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6322 YY= -0.6331 ZZ= 1.2653 XY= -0.0119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5713 YYY= 0.0566 ZZZ= 0.0000 XYY= -0.5717 XXY= 0.0430 XXZ= 0.0000 XZZ= -0.0002 YZZ= 0.0300 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8044 YYYY= -34.8136 ZZZZ= -8.5781 XXXY= -0.1295 XXXZ= 0.0000 YYYX= -0.1129 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6033 XXZZ= -7.8445 YYZZ= -7.8460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0471 N-N= 5.749640518280D+00 E-N=-7.133525012307D+01 KE= 2.561301537633D+01 Symmetry A' KE= 2.561301537633D+01 Symmetry A" KE= 4.333890475824D-65 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 0.000658968 -0.000375253 0.000000000 2 1 -0.038512115 -0.065498601 0.000000000 3 1 -0.037558167 0.066640736 0.000000000 4 1 0.075411314 -0.000766882 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075411314 RMS 0.037983420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076495752 RMS 0.049731194 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 0.10131 R3 0.00000 0.00000 0.10591 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=-8.96189683D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.11338584 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.29D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07598 0.00000 -0.17322 -0.17322 2.73696 R2 2.92908 -0.07650 0.00000 -0.17646 -0.17646 2.75262 R3 2.89128 -0.07542 0.00000 -0.16988 -0.16988 2.72140 A1 2.09461 -0.00017 0.00000 -0.00029 -0.00029 2.09431 A2 2.09432 0.00016 0.00000 0.00028 0.00028 2.09460 A3 2.09426 0.00001 0.00000 0.00001 0.00001 2.09427 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076496 0.000450 NO RMS Force 0.049731 0.000300 NO Maximum Displacement 0.170921 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.481175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.525147 0.147212 0.000000 2 1 0 3.261312 1.394505 0.000000 3 1 0 3.241430 -1.121130 0.000000 4 1 0 1.085106 0.160731 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.448337 0.000000 3 H 1.456624 2.515714 0.000000 4 H 1.440104 2.501614 2.508565 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 0.001814 0.000000 2 1 0 1.448228 0.019568 0.000000 3 1 0 -0.712690 -1.268550 0.000000 4 1 0 -0.735538 1.239911 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.4022412 158.3334648 79.6805696 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134148470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.09D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\sh_bh3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000912 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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=993763. 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) = -26.5546974094 A.U. after 9 cycles NFock= 9 Conv=0.33D-09 -V/T= 2.0316 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 0.001238886 -0.000717934 0.000000000 2 1 -0.034620029 -0.058855371 0.000000000 3 1 -0.033965141 0.060252458 0.000000000 4 1 0.067346284 -0.000679153 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067346284 RMS 0.034137618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069166369 RMS 0.044693394 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= -3.77D-02 DEPred=-3.48D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08386 R2 -0.02030 0.08046 R3 -0.01910 -0.01973 0.08745 A1 -0.00004 -0.00005 -0.00004 0.16000 A2 0.00004 0.00004 0.00004 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)= 0.13093130 RMS(Int)= 0.09588505 Iteration 2 RMS(Cart)= 0.09585991 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73696 -0.06828 -0.34644 0.00000 -0.34644 2.39052 R2 2.75262 -0.06917 -0.35291 0.00000 -0.35291 2.39971 R3 2.72140 -0.06735 -0.33976 0.00000 -0.33976 2.38165 A1 2.09431 -0.00014 -0.00058 0.00000 -0.00058 2.09373 A2 2.09460 0.00013 0.00056 0.00000 0.00056 2.09516 A3 2.09427 0.00001 0.00003 0.00000 0.00003 2.09430 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069166 0.000450 NO RMS Force 0.044693 0.000300 NO Maximum Displacement 0.341909 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.295349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.526296 0.146536 0.000000 2 1 0 3.169694 1.235706 0.000000 3 1 0 3.150969 -0.959066 0.000000 4 1 0 1.266037 0.158143 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.265010 0.000000 3 H 1.269871 2.194851 0.000000 4 H 1.260313 2.187476 2.191148 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 0.001148 0.000000 2 1 0 1.264764 0.026112 0.000000 3 1 0 -0.612369 -1.111316 0.000000 4 1 0 -0.652395 1.079466 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.7022331 208.0783517 104.4435682 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990854888 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.93D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\sh_bh3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.003929 Ang= -0.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") 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=993763. 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) = -26.6088850111 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0189 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 0.002248439 -0.001341548 0.000000000 2 1 -0.014907630 -0.025320242 0.000000000 3 1 -0.015190350 0.026935956 0.000000000 4 1 0.027849541 -0.000274165 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027849541 RMS 0.014725748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030923969 RMS 0.019255126 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 0.10650 R2 0.00241 0.10322 R3 0.00340 0.00288 0.10980 A1 -0.00001 -0.00001 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 0.10176 0.10445 0.11330 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.58634423D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.41220. Iteration 1 RMS(Cart)= 0.09387015 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.38D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39052 -0.02938 -0.14280 0.00019 -0.14261 2.24791 R2 2.39971 -0.03092 -0.14547 -0.01521 -0.16068 2.23903 R3 2.38165 -0.02785 -0.14005 0.01454 -0.12551 2.25614 A1 2.09373 -0.00005 -0.00024 0.00003 -0.00021 2.09352 A2 2.09516 0.00005 0.00023 -0.00006 0.00017 2.09533 A3 2.09430 0.00001 0.00001 0.00003 0.00004 2.09434 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030924 0.000450 NO RMS Force 0.019255 0.000300 NO Maximum Displacement 0.136039 0.001800 NO RMS Displacement 0.093870 0.001200 NO Predicted change in Energy=-9.200258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.529692 0.144446 0.000000 2 1 0 3.134838 1.168562 0.000000 3 1 0 3.112623 -0.887077 0.000000 4 1 0 1.335843 0.155388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189545 0.000000 3 H 1.184841 2.055759 0.000000 4 H 1.193899 2.064681 2.060020 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 -0.000846 0.000000 2 1 0 1.189390 0.018379 0.000000 3 1 0 -0.574851 -1.036894 0.000000 4 1 0 -0.614539 1.022744 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.4861238 235.1220934 118.1490980 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4441631579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.58D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\sh_bh3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001722 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") 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=993763. 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) = -26.6152933520 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0110 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 -0.002978131 0.001874163 0.000000000 2 1 0.000542420 0.001243738 0.000000000 3 1 0.001717386 -0.003198592 0.000000000 4 1 0.000718325 0.000080691 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198592 RMS 0.001525499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629634 RMS 0.001491512 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= -6.41D-03 DEPred=-9.20D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4644D-01 Trust test= 6.97D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14022 R2 0.04196 0.14945 R3 0.03179 0.03630 0.13359 A1 0.00047 0.00053 0.00041 0.16000 A2 -0.00048 -0.00055 -0.00043 0.00000 0.16000 A3 0.00002 0.00002 0.00002 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 --- 0.21550 RFO step: Lambda=-7.66638348D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04326. Iteration 1 RMS(Cart)= 0.00925998 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.27D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24791 0.00135 0.00617 -0.00248 0.00369 2.25160 R2 2.23903 0.00363 0.00695 0.01796 0.02491 2.26394 R3 2.25614 -0.00072 0.00543 -0.02009 -0.01466 2.24148 A1 2.09352 0.00018 0.00001 0.00107 0.00108 2.09460 A2 2.09533 -0.00019 -0.00001 -0.00112 -0.00113 2.09420 A3 2.09434 0.00001 0.00000 0.00004 0.00004 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003630 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.017747 0.001800 NO RMS Displacement 0.009260 0.001200 NO Predicted change in Energy=-5.554417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.526161 0.146737 0.000000 2 1 0 3.131544 1.172980 0.000000 3 1 0 3.115217 -0.896468 0.000000 4 1 0 1.340073 0.158070 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191497 0.000000 3 H 1.198025 2.069513 0.000000 4 H 1.186142 2.058983 2.064749 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 0.001259 0.000000 2 1 0 1.189348 0.072789 0.000000 3 1 0 -0.535868 -1.070240 0.000000 4 1 0 -0.653480 0.991157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7188685 233.9424566 117.6612368 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4288470236 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\sh_bh3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.000000 0.000000 -0.021583 Ang= -2.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6152917788 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0112 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 0.003880450 -0.002549069 0.000000000 2 1 0.000323581 0.000268239 0.000000000 3 1 -0.001241626 0.002330190 0.000000000 4 1 -0.002962405 -0.000049360 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003880450 RMS 0.001767343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002961798 RMS 0.001509369 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= 1.57D-06 DEPred=-5.55D-05 R=-2.83D-02 Trust test=-2.83D-02 RLast= 2.92D-02 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13258 R2 0.03360 0.22245 R3 0.02558 -0.04045 0.18811 A1 0.00000 0.00441 -0.00372 0.16021 A2 -0.00001 -0.00468 0.00392 -0.00022 0.16024 A3 0.00001 0.00026 -0.00020 0.00001 -0.00001 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 -0.50897. Iteration 1 RMS(Cart)= 0.00471354 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25160 0.00040 -0.00188 0.00000 -0.00188 2.24973 R2 2.26394 -0.00264 -0.01268 0.00000 -0.01268 2.25126 R3 2.24148 0.00296 0.00746 0.00000 0.00746 2.24894 A1 2.09460 -0.00016 -0.00055 0.00000 -0.00055 2.09405 A2 2.09420 0.00016 0.00057 0.00000 0.00057 2.09478 A3 2.09438 -0.00001 -0.00002 0.00000 -0.00002 2.09436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002962 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.009033 0.001800 NO RMS Displacement 0.004713 0.001200 NO Predicted change in Energy=-2.566267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.527958 0.145570 0.000000 2 1 0 3.133221 1.170731 0.000000 3 1 0 3.113898 -0.891688 0.000000 4 1 0 1.337920 0.156706 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190503 0.000000 3 H 1.191315 2.062510 0.000000 4 H 1.190090 2.061881 2.062335 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 0.000189 0.000000 2 1 0 1.175853 0.186381 0.000000 3 1 0 -0.426587 -1.112131 0.000000 4 1 0 -0.749266 0.924805 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9068499 235.7353940 117.9105454 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4365471208 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.59D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\sh_bh3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997533 0.000000 0.000000 -0.070201 Ang= -8.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998816 0.000000 0.000000 -0.048655 Ang= -5.58 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153193421 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0111 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 0.000396986 -0.000342189 0.000000000 2 1 0.000434440 0.000763691 0.000000000 3 1 0.000239514 -0.000438492 0.000000000 4 1 -0.001070941 0.000016990 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070941 RMS 0.000451248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071053 RMS 0.000556650 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 0.14292 R2 0.03996 0.23039 R3 0.03886 -0.03250 0.20253 A1 0.00021 0.00467 -0.00333 0.16019 A2 -0.00020 -0.00488 0.00350 -0.00020 0.16021 A3 0.00000 0.00021 -0.00018 0.00001 -0.00001 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 0.15965 0.16000 0.21835 Eigenvalues --- 0.25456 RFO step: Lambda=-9.94610350D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00250203 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.79D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24973 0.00088 0.00000 0.00425 0.00425 2.25397 R2 2.25126 0.00050 0.00000 0.00210 0.00211 2.25336 R3 2.24894 0.00107 0.00000 0.00482 0.00482 2.25376 A1 2.09405 0.00002 0.00000 0.00013 0.00013 2.09418 A2 2.09478 -0.00002 0.00000 -0.00013 -0.00013 2.09464 A3 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.004345 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-4.973054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.528206 0.145302 0.000000 2 1 0 3.134521 1.172453 0.000000 3 1 0 3.114649 -0.892952 0.000000 4 1 0 1.335621 0.156516 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192752 0.000000 3 H 1.192429 2.065500 0.000000 4 H 1.192638 2.065955 2.065508 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 0.000026 0.000000 2 1 0 0.539264 -1.063859 0.000000 3 1 0 -1.190675 0.064681 0.000000 4 1 0 0.651410 0.999050 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1110859 234.9742408 117.5213217 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242612924 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\sh_bh3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.808384 0.000000 0.000000 0.588655 Ang= 72.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153234864 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000003783 0.000113265 0.000000000 2 1 -0.000119979 -0.000164646 0.000000000 3 1 -0.000028154 0.000038804 0.000000000 4 1 0.000151916 0.000012577 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164646 RMS 0.000081589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202776 RMS 0.000098170 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= -4.14D-06 DEPred=-4.97D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 6.2768D-01 2.0281D-02 Trust test= 8.33D-01 RLast= 6.76D-03 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16649 R2 0.04845 0.22582 R3 0.05657 -0.02798 0.21657 A1 -0.00149 0.00283 -0.00493 0.16008 A2 0.00212 -0.00254 0.00567 -0.00007 0.16008 A3 -0.00063 -0.00028 -0.00075 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 1 0 1 0 Eigenvalues --- 0.00230 0.10402 0.15930 0.16000 0.25022 Eigenvalues --- 0.25550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.37306397D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85499 0.14501 Iteration 1 RMS(Cart)= 0.00041462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25397 -0.00020 -0.00062 -0.00044 -0.00106 2.25291 R2 2.25336 -0.00005 -0.00031 0.00027 -0.00004 2.25333 R3 2.25376 -0.00015 -0.00070 0.00028 -0.00042 2.25334 A1 2.09418 0.00002 -0.00002 0.00011 0.00010 2.09428 A2 2.09464 -0.00003 0.00002 -0.00015 -0.00013 2.09451 A3 2.09436 0.00001 0.00000 0.00003 0.00003 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.431783D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1928 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1924 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1926 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 119.9879 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0141 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.998 -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 2.528206 0.145302 0.000000 2 1 0 3.134521 1.172453 0.000000 3 1 0 3.114649 -0.892952 0.000000 4 1 0 1.335621 0.156516 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192752 0.000000 3 H 1.192429 2.065500 0.000000 4 H 1.192638 2.065955 2.065508 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 0.000026 0.000000 2 1 0 0.539264 -1.063859 0.000000 3 1 0 -1.190675 0.064681 0.000000 4 1 0 0.651410 0.999050 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1110859 234.9742408 117.5213217 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16827 0.17921 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44411 0.47392 0.90313 0.90319 Alpha virt. eigenvalues -- 0.91282 1.17085 1.17087 1.57580 1.62014 Alpha virt. eigenvalues -- 1.62051 2.00619 2.21177 2.39200 2.39212 Alpha virt. eigenvalues -- 2.55150 2.55181 3.00121 3.24405 3.24443 Alpha virt. eigenvalues -- 3.46291 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673107 0.410751 0.410782 0.410764 2 H 0.410751 0.671622 -0.025423 -0.025396 3 H 0.410782 -0.025423 0.671569 -0.025419 4 H 0.410764 -0.025396 -0.025419 0.671586 Mulliken charges: 1 1 B 0.094597 2 H -0.031554 3 H -0.031509 4 H -0.031534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8351 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= -9.0181 YY= -9.0179 ZZ= -6.9784 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1133 YYY= -0.0180 ZZZ= 0.0000 XYY= 0.1119 XXY= 0.0186 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5396 YYYY= -22.5467 ZZZZ= -6.6241 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5144 XXZZ= -5.0918 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.424261292353D+00 E-N=-7.542057917643D+01 KE= 2.631707536793D+01 Symmetry A' KE= 2.631707536793D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|B1H3|SNH12|10-No v-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine||SH_bh3||0,1|B,2.5282059973,0.1453022093,0.|H,3.1345207578,1.1724 529335,0.|H,3.114648746,-0.8929519319,0.|H,1.335620569,0.1565155391,0. ||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153235|RMSD=4.185e-009|R MSF=8.159e-005|Dipole=-0.0000132,-0.0001135,0.|Quadrupole=-0.5053068,- 0.5056096,1.0109163,0.0000307,0.,0.|PG=CS [SG(B1H3)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 10 15:49:02 2014.