Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4660. 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 08-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\3rdyearlab\MLW_BH3_OPT_631g_dp.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; ------------------ mw_BH2_opt_631g_dp ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00451 0. H -1.10969 -1.06329 0. H 1.46998 -0.41984 0. H -0.36029 1.4606 0. Add virtual bond connecting atoms H4 and B1 Dist= 2.83D+00. Add virtual bond connecting atoms H3 and B1 Dist= 2.89D+00. Add virtual bond connecting atoms H2 and B1 Dist= 2.91D+00. 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) 1.5 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 0.000000 0.004507 0.000000 2 1 0 -1.109688 -1.063291 0.000000 3 1 0 1.469977 -0.419838 0.000000 4 1 0 -0.360289 1.460595 0.000000 --------------------------------------------------------------------- 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 1.500000 2.632793 2.624100 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 0.004507 0.000000 2 1 0 -1.109688 -1.063291 0.000000 3 1 0 1.469977 -0.419838 0.000000 4 1 0 -0.360289 1.460595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3501851 141.8141247 72.0232267 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 5.8130594379 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= 4.16D-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=993823. 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) = -26.5240734136 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0347 ********************************************************************** 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 -- -6.86275 -0.46842 -0.32266 -0.31896 Alpha virt. eigenvalues -- -0.08037 0.02658 0.09223 0.09799 0.41607 Alpha virt. eigenvalues -- 0.42180 0.42594 0.53868 0.78397 0.81160 Alpha virt. eigenvalues -- 0.81237 1.20125 1.20671 1.33588 1.34229 Alpha virt. eigenvalues -- 1.36456 2.02393 2.11701 2.13379 2.14480 Alpha virt. eigenvalues -- 2.20668 2.21550 2.48249 2.66200 2.68915 Alpha virt. eigenvalues -- 3.47471 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.809913 0.346693 0.347739 0.350784 2 H 0.346693 0.732610 -0.014017 -0.014660 3 H 0.347739 -0.014017 0.730387 -0.014884 4 H 0.350784 -0.014660 -0.014884 0.723782 Mulliken charges: 1 1 B 0.144871 2 H -0.050626 3 H -0.049224 4 H -0.045022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 45.6289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0551 Z= 0.0000 Tot= 0.0551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9647 YY= -9.9277 ZZ= -8.0385 XY= -0.0166 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6544 YY= -0.6175 ZZ= 1.2718 XY= -0.0166 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3631 YYY= 0.5612 ZZZ= 0.0000 XYY= -0.3620 XXY= -0.3552 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0628 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5552 YYYY= -33.8180 ZZZZ= -8.4921 XXXY= -0.1768 XXXZ= 0.0000 YYYX= -0.1531 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3780 XXZZ= -7.7730 YYZZ= -7.6297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0640 N-N= 5.813059437944D+00 E-N=-7.149068487878D+01 KE= 2.563441656904D+01 Symmetry A' KE= 2.563441656904D+01 Symmetry A" KE= 4.296394450915D-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 0.000083817 -0.002010728 0.000000000 2 1 0.054836060 0.052548538 0.000000000 3 1 -0.072487650 0.020702027 0.000000000 4 1 0.017567773 -0.071239837 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072487650 RMS 0.037460164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075949442 RMS 0.049041162 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 0.11333 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 0.10358 0.10591 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.67258505D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.11336955 RMS(Int)= 0.00002026 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.50D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07595 0.00000 -0.17909 -0.17909 2.73109 R2 2.89128 -0.07539 0.00000 -0.17561 -0.17561 2.71567 R3 2.83459 -0.07337 0.00000 -0.16458 -0.16458 2.67001 A1 2.09440 -0.00036 0.00000 -0.00065 -0.00065 2.09374 A2 2.09439 0.00010 0.00000 0.00018 0.00018 2.09457 A3 2.09440 0.00026 0.00000 0.00048 0.00048 2.09487 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.075949 0.000450 NO RMS Force 0.049041 0.000300 NO Maximum Displacement 0.168964 0.001800 NO RMS Displacement 0.113369 0.001200 NO Predicted change in Energy=-3.408775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000021 0.002982 0.000000 2 1 0 -1.041101 -0.999393 0.000000 3 1 0 1.380565 -0.396109 0.000000 4 1 0 -0.339485 1.374492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.445230 0.000000 3 H 1.437071 2.495680 0.000000 4 H 1.412907 2.475398 2.468522 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 0.003744 0.000000 2 1 0 -1.038305 -1.001547 0.000000 3 1 0 1.381658 -0.391471 0.000000 4 1 0 -0.343353 1.374297 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.2426418 160.9577118 81.5360168 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 6.1847731177 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= 4.07D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\3rdyearlab\MLW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001403 Ang= -0.16 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=993823. 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) = -26.5609836748 A.U. after 9 cycles NFock= 9 Conv=0.37D-09 -V/T= 2.0307 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 0.000073206 -0.003411789 0.000000000 2 1 0.048949820 0.046938067 0.000000000 3 1 -0.064298992 0.018393038 0.000000000 4 1 0.015275966 -0.061919316 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.064298992 RMS 0.033104549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067817758 RMS 0.043324969 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= -3.69D-02 DEPred=-3.41D-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 0.08255 R2 -0.02045 0.08607 R3 -0.01859 -0.01789 0.09764 A1 -0.00008 -0.00008 -0.00006 0.16000 A2 0.00002 0.00002 0.00002 0.00000 0.16000 A3 0.00006 0.00006 0.00005 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093313 RMS(Int)= 0.09604471 Iteration 2 RMS(Cart)= 0.09591157 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.19D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73109 -0.06782 -0.35818 0.00000 -0.35818 2.37291 R2 2.71567 -0.06688 -0.35122 0.00000 -0.35122 2.36445 R3 2.67001 -0.06378 -0.32916 0.00000 -0.32916 2.34084 A1 2.09374 -0.00029 -0.00131 0.00000 -0.00131 2.09244 A2 2.09457 0.00008 0.00035 0.00000 0.00035 2.09493 A3 2.09487 0.00021 0.00095 0.00000 0.00095 2.09582 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.067818 0.000450 NO RMS Force 0.043325 0.000300 NO Maximum Displacement 0.337820 0.001800 NO RMS Displacement 0.226736 0.001200 NO Predicted change in Energy=-5.971283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000063 -0.000150 0.000000 2 1 0 -0.904035 -0.871565 0.000000 3 1 0 1.201798 -0.348530 0.000000 4 1 0 -0.297827 1.202218 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.255690 0.000000 3 H 1.251214 2.169816 0.000000 4 H 1.238720 2.160570 2.157242 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 0.002178 0.000000 2 1 0 -0.891360 -0.882262 0.000000 3 1 0 1.206663 -0.328728 0.000000 4 1 0 -0.315304 1.200098 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 215.9489393 212.9683892 107.2241542 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 7.0918649877 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= 3.91D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\3rdyearlab\MLW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005852 Ang= -0.67 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=993823. 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) = -26.6113345821 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0173 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 -0.000024365 -0.005358048 0.000000000 2 1 0.018800893 0.018073714 0.000000000 3 1 -0.023595222 0.006790469 0.000000000 4 1 0.004818695 -0.019506136 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023595222 RMS 0.011956156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026079332 RMS 0.015522748 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 0.10737 R2 0.00425 0.11063 R3 0.00543 0.00592 0.12048 A1 0.00002 0.00002 0.00002 0.16000 A2 -0.00001 -0.00001 -0.00001 0.00000 0.16000 A3 -0.00001 -0.00001 -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= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10431 0.10843 0.12574 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.62181764D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.31797. Iteration 1 RMS(Cart)= 0.07359556 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.98D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37291 -0.02608 -0.11389 -0.02290 -0.13679 2.23612 R2 2.36445 -0.02455 -0.11168 -0.00817 -0.11984 2.24461 R3 2.34084 -0.02009 -0.10467 0.02979 -0.07487 2.26597 A1 2.09244 -0.00006 -0.00042 0.00029 -0.00013 2.09231 A2 2.09493 0.00002 0.00011 -0.00009 0.00002 2.09495 A3 2.09582 0.00005 0.00030 -0.00020 0.00010 2.09592 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.026079 0.000450 NO RMS Force 0.015523 0.000300 NO Maximum Displacement 0.115494 0.001800 NO RMS Displacement 0.073595 0.001200 NO Predicted change in Energy=-5.699216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000117 -0.007474 0.000000 2 1 0 -0.852055 -0.828698 0.000000 3 1 0 1.140682 -0.338283 0.000000 4 1 0 -0.288509 1.156428 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.183303 0.000000 3 H 1.187795 2.052196 0.000000 4 H 1.199099 2.063567 2.068030 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 -0.001485 0.000000 2 1 0 -0.818859 -0.855696 0.000000 3 1 0 1.152967 -0.287007 0.000000 4 1 0 -0.334108 1.150127 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 238.2191439 233.9011724 118.0202061 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 7.4403215963 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: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\3rdyearlab\MLW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000000 0.000000 -0.012486 Ang= -1.43 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=993823. 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) = -26.6152563749 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 0.000291869 0.006217478 0.000000000 2 1 -0.003312319 -0.002881479 0.000000000 3 1 0.002185610 -0.000313702 0.000000000 4 1 0.000834841 -0.003022297 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006217478 RMS 0.002461760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004384531 RMS 0.002206600 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= -3.92D-03 DEPred=-5.70D-03 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 8.4853D-01 5.9002D-01 Trust test= 6.88D-01 RLast= 1.97D-01 DXMaxT set to 5.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16218 R2 0.05039 0.14931 R3 0.02992 0.02608 0.13007 A1 0.00155 0.00137 0.00087 0.16002 A2 -0.00041 -0.00036 -0.00023 -0.00001 0.16000 A3 -0.00114 -0.00101 -0.00064 -0.00002 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10494 0.11320 0.15991 0.16000 Eigenvalues --- 0.22355 RFO step: Lambda=-2.12612285D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06301. Iteration 1 RMS(Cart)= 0.01418817 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.74D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23612 0.00438 0.00862 0.01992 0.02854 2.26466 R2 2.24461 0.00219 0.00755 0.00159 0.00914 2.25375 R3 2.26597 -0.00313 0.00472 -0.03841 -0.03369 2.23228 A1 2.09231 0.00040 0.00001 0.00230 0.00230 2.09462 A2 2.09495 -0.00010 0.00000 -0.00060 -0.00060 2.09435 A3 2.09592 -0.00029 -0.00001 -0.00169 -0.00170 2.09422 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004385 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 0.021182 0.001800 NO RMS Displacement 0.014192 0.001200 NO Predicted change in Energy=-1.289608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000354 -0.000808 0.000000 2 1 0 -0.863264 -0.831679 0.000000 3 1 0 1.146243 -0.331434 0.000000 4 1 0 -0.283332 1.145893 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.198408 0.000000 3 H 1.192634 2.070837 0.000000 4 H 1.181271 2.060852 2.055768 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 0.001858 0.000000 2 1 0 -0.780592 -0.907460 0.000000 3 1 0 1.172162 -0.218171 0.000000 4 1 0 -0.391570 1.116342 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.8007841 233.7541410 117.8800497 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 7.4359449702 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\3rdyearlab\MLW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 0.000000 0.000000 -0.027931 Ang= -3.20 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=993823. 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) = -26.6152518002 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 -0.000575098 -0.006888616 0.000000000 2 1 0.002109263 0.001849945 0.000000000 3 1 -0.000179265 -0.000153993 0.000000000 4 1 -0.001354900 0.005192664 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888616 RMS 0.002653778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005366085 RMS 0.002291870 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= 4.57D-06 DEPred=-1.29D-04 R=-3.55D-02 Trust test=-3.55D-02 RLast= 4.52D-02 DXMaxT set to 2.95D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19467 R2 0.05070 0.14461 R3 -0.03419 0.01359 0.22654 A1 0.00396 0.00115 -0.00446 0.16019 A2 -0.00079 -0.00023 0.00087 -0.00003 0.16000 A3 -0.00316 -0.00093 0.00358 -0.00016 0.00003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16014 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 -0.50814. Iteration 1 RMS(Cart)= 0.00721358 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26466 -0.00280 -0.01450 0.00000 -0.01450 2.25016 R2 2.25375 -0.00013 -0.00465 0.00000 -0.00465 2.24910 R3 2.23228 0.00537 0.01712 0.00000 0.01712 2.24940 A1 2.09462 -0.00025 -0.00117 0.00000 -0.00117 2.09344 A2 2.09435 0.00005 0.00031 0.00000 0.00031 2.09465 A3 2.09422 0.00020 0.00086 0.00000 0.00086 2.09509 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005366 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.010766 0.001800 NO RMS Displacement 0.007213 0.001200 NO Predicted change in Energy=-6.251148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000113 -0.004194 0.000000 2 1 0 -0.857567 -0.830166 0.000000 3 1 0 1.143416 -0.334915 0.000000 4 1 0 -0.285962 1.151248 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190733 0.000000 3 H 1.190175 2.061360 0.000000 4 H 1.190330 2.062215 2.061990 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 0.000166 0.000000 2 1 0 -0.524053 -1.069045 0.000000 3 1 0 1.187510 0.079761 0.000000 4 1 0 -0.663457 0.988453 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.0267826 235.7926125 117.9548197 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 7.4379417643 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: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\3rdyearlab\MLW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988087 0.000000 0.000000 -0.153899 Ang= -17.71 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992000 0.000000 0.000000 -0.126241 Ang= -14.50 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=993823. 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) = -26.6153184771 A.U. after 4 cycles NFock= 4 Conv=0.60D-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 -0.000201495 -0.000184559 0.000000000 2 1 -0.000595798 -0.000507797 0.000000000 3 1 0.001015824 -0.000233700 0.000000000 4 1 -0.000218531 0.000926056 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015824 RMS 0.000472524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040757 RMS 0.000610457 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 0.20285 R2 0.05673 0.15126 R3 -0.02964 0.02017 0.22651 A1 0.00476 0.00176 -0.00372 0.16019 A2 -0.00109 -0.00045 0.00068 -0.00003 0.16000 A3 -0.00367 -0.00131 0.00304 -0.00016 0.00003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16013 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10561 0.15960 0.16000 0.22386 Eigenvalues --- 0.25187 RFO step: Lambda=-1.17382155D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00273428 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25016 0.00078 0.00000 0.00298 0.00299 2.25314 R2 2.24910 0.00104 0.00000 0.00520 0.00520 2.25430 R3 2.24940 0.00095 0.00000 0.00414 0.00414 2.25354 A1 2.09344 0.00008 0.00000 0.00044 0.00044 2.09389 A2 2.09465 -0.00003 0.00000 -0.00016 -0.00016 2.09450 A3 2.09509 -0.00005 0.00000 -0.00029 -0.00029 2.09480 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.004702 0.001800 NO RMS Displacement 0.002734 0.001200 NO Predicted change in Energy=-5.869110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000123 -0.004376 0.000000 2 1 0 -0.859107 -0.831272 0.000000 3 1 0 1.145904 -0.335583 0.000000 4 1 0 -0.286675 1.153205 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192313 0.000000 3 H 1.192927 2.065375 0.000000 4 H 1.192521 2.065388 2.066100 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 0.000089 0.000000 2 1 0 -1.192240 -0.013098 0.000000 3 1 0 0.607332 -1.026664 0.000000 4 1 0 0.584908 1.039315 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1593596 234.9413016 117.5251400 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 7.4243822339 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: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\3rdyearlab\MLW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.851526 0.000000 0.000000 0.524312 Ang= 63.24 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=993823. 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) = -26.6153234374 A.U. after 6 cycles NFock= 6 Conv=0.47D-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 0.000239886 -0.000027762 0.000000000 2 1 -0.000019603 0.000007095 0.000000000 3 1 -0.000261791 0.000113727 0.000000000 4 1 0.000041509 -0.000093060 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261791 RMS 0.000112027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283074 RMS 0.000115684 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= -4.96D-06 DEPred=-5.87D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-03 DXNew= 4.9615D-01 2.1921D-02 Trust test= 8.45D-01 RLast= 7.31D-03 DXMaxT set to 2.95D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18784 R2 0.06445 0.19016 R3 -0.02992 0.03476 0.23300 A1 0.00011 -0.00176 -0.00587 0.15953 A2 -0.00058 -0.00066 0.00069 0.00012 0.15999 A3 0.00047 0.00242 0.00518 0.00035 -0.00011 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15976 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10782 0.15853 0.16000 0.24787 Eigenvalues --- 0.25605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.12442297D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86515 0.13485 Iteration 1 RMS(Cart)= 0.00058736 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25314 0.00001 -0.00040 0.00101 0.00061 2.25375 R2 2.25430 -0.00028 -0.00070 -0.00097 -0.00167 2.25263 R3 2.25354 -0.00010 -0.00056 0.00047 -0.00009 2.25345 A1 2.09389 0.00004 -0.00006 0.00030 0.00024 2.09413 A2 2.09450 0.00000 0.00002 -0.00003 -0.00001 2.09449 A3 2.09480 -0.00004 0.00004 -0.00027 -0.00023 2.09457 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-2.538809D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1929 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.1925 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.9709 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0059 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0232 -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 -0.000123 -0.004376 0.000000 2 1 0 -0.859107 -0.831272 0.000000 3 1 0 1.145904 -0.335583 0.000000 4 1 0 -0.286675 1.153205 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192313 0.000000 3 H 1.192927 2.065375 0.000000 4 H 1.192521 2.065388 2.066100 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 0.000089 0.000000 2 1 0 -1.192240 -0.013098 0.000000 3 1 0 0.607332 -1.026664 0.000000 4 1 0 0.584908 1.039315 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1593596 234.9413016 117.5251400 ********************************************************************** 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 -- -6.77148 -0.51250 -0.35081 -0.35072 Alpha virt. eigenvalues -- -0.06607 0.16827 0.17917 0.17928 0.38114 Alpha virt. eigenvalues -- 0.38122 0.44411 0.47391 0.90307 0.90327 Alpha virt. eigenvalues -- 0.91283 1.17082 1.17089 1.57581 1.62005 Alpha virt. eigenvalues -- 1.62064 2.00619 2.21178 2.39189 2.39227 Alpha virt. eigenvalues -- 2.55144 2.55194 3.00125 3.24398 3.24459 Alpha virt. eigenvalues -- 3.46289 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673100 0.410794 0.410733 0.410779 2 H 0.410794 0.671554 -0.025433 -0.025420 3 H 0.410733 -0.025433 0.671671 -0.025387 4 H 0.410779 -0.025420 -0.025387 0.671542 Mulliken charges: 1 1 B 0.094594 2 H -0.031496 3 H -0.031584 4 H -0.031514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0006 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0182 YY= -9.0177 ZZ= -6.9784 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6801 YY= -0.6796 ZZ= 1.3597 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1153 YYY= 0.0051 ZZZ= 0.0000 XYY= 0.1131 XXY= -0.0032 XXZ= 0.0000 XZZ= -0.0006 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5371 YYYY= -22.5479 ZZZZ= -6.6240 XXXY= 0.0016 XXXZ= 0.0000 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5142 XXZZ= -5.0912 YYZZ= -5.0935 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 7.424382233869D+00 E-N=-7.542086842379D+01 KE= 2.631713404463D+01 Symmetry A' KE= 2.631713404463D+01 Symmetry A" KE= 4.079445731439D-65 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RB3LYP|6-31G(d,p)|B1H3|MLW115|08-M ay-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||mw_BH2_opt_631g_dp||0,1|B,-0.0001226412,-0.0043764964,0.|H,-0.8 591065883,-0.8312722103,0.|H,1.1459038311,-0.3355828225,0.|H,-0.286674 6016,1.1532045292,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.61532 34|RMSD=4.746e-009|RMSF=1.120e-004|Dipole=-0.0002651,0.0000757,0.|Quad rupole=-0.5058621,-0.5050559,1.010918,-0.000165,0.,0.|PG=CS [SG(B1H3)] ||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH 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 Tue May 08 15:37:02 2018.