Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2552. 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 12-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ccl216\Desktop\New2\ChingLam_BH3opt_321.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.00417 0.51325 0. H 0.52583 0.51325 0. H -1.76917 1.83827 0. H -1.77917 -0.82909 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.53 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.004174 0.513247 0.000000 2 1 0 0.525826 0.513247 0.000000 3 1 0 -1.769174 1.838266 0.000000 4 1 0 -1.779174 -0.829092 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.530000 2.650038 0.000000 4 H 1.550000 2.667377 2.667377 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.002500 2 1 0 0.000000 -1.325019 0.767500 3 1 0 0.000000 1.325019 0.767500 4 1 0 0.000000 0.000000 -1.547500 --------------------------------------------------------------------- Rotational constants (GHZ): 142.8097771 140.3487661 70.7842885 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7621617105 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 1.17D-01 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=887236. 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) = -26.3679439891 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.82042 -0.47180 -0.32599 -0.32388 Alpha virt. eigenvalues -- -0.08912 0.02826 0.09452 0.09771 0.43447 Alpha virt. eigenvalues -- 0.43853 0.44077 0.72679 0.95649 1.00647 Alpha virt. eigenvalues -- 1.00773 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.998297 0.343435 0.343435 0.341938 2 H 0.343435 0.669138 -0.011290 -0.010879 3 H 0.343435 -0.011290 0.669138 -0.010879 4 H 0.341938 -0.010879 -0.010879 0.671909 Mulliken charges: 1 1 B -0.027104 2 H 0.009596 3 H 0.009596 4 H 0.007912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.7173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0253 Tot= 0.0253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4413 YY= -10.1767 ZZ= -10.1913 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1618 YY= -0.5736 ZZ= -0.5882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6632 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0311 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7300 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5043 YYYY= -34.6370 ZZZZ= -35.0936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9705 XXZZ= -8.0716 YYZZ= -11.6443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.762161710487D+00 E-N=-7.096576192559D+01 KE= 2.544233188759D+01 Symmetry A1 KE= 2.426385954832D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 3.449567268800D-33 Symmetry B2 KE= 1.178472339276D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000423870 -0.000734164 0.000000000 2 1 -0.072913963 -0.000099365 0.000000000 3 1 0.036370926 -0.063195028 0.000000000 4 1 0.036966907 0.064028558 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072913963 RMS 0.036628585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073933811 RMS 0.047957057 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10591 R2 0.00000 0.10591 R3 0.00000 0.00000 0.10131 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10131 0.10591 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.50250197D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.11338428 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.43D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07291 0.00000 -0.17096 -0.17096 2.72033 R2 2.89128 -0.07291 0.00000 -0.17096 -0.17096 2.72033 R3 2.92908 -0.07393 0.00000 -0.17762 -0.17762 2.75146 A1 2.09440 0.00019 0.00000 0.00035 0.00035 2.09474 A2 2.09440 -0.00010 0.00000 -0.00017 -0.00017 2.09422 A3 2.09440 -0.00010 0.00000 -0.00017 -0.00017 2.09422 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073934 0.000450 NO RMS Force 0.047957 0.000300 NO Maximum Displacement 0.171685 0.001800 NO RMS Displacement 0.113384 0.001200 NO Predicted change in Energy=-3.336888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.004560 0.512579 0.000000 2 1 0 0.434974 0.512327 0.000000 3 1 0 -1.724546 1.759126 0.000000 4 1 0 -1.732565 -0.748362 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.439534 0.000000 3 H 1.439534 2.493598 0.000000 4 H 1.456009 2.507500 2.507500 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.002114 2 1 0 0.000000 -1.246799 0.721663 3 1 0 0.000000 1.246799 0.721663 4 1 0 0.000000 0.000000 -1.453895 --------------------------------------------------------------------- Rotational constants (GHZ): 161.2906178 158.9175547 80.0476464 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1275393533 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 1.01D-01 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\New2\ChingLam_BH3opt_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=887236. 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) = -26.4043725097 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0324 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 -0.000789993 -0.001368307 0.000000000 2 1 -0.065482768 -0.000081861 0.000000000 3 1 0.032670489 -0.056750673 0.000000000 4 1 0.033602272 0.058200840 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065482768 RMS 0.033034005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067204542 RMS 0.043247585 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= -3.64D-02 DEPred=-3.34D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08576 R2 -0.02014 0.08576 R3 -0.02132 -0.02132 0.07894 A1 0.00006 0.00006 0.00007 0.16000 A2 -0.00003 -0.00003 -0.00003 0.00000 0.16000 A3 -0.00003 -0.00003 -0.00003 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)= 0.13093138 RMS(Int)= 0.09589872 Iteration 2 RMS(Cart)= 0.09586438 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72033 -0.06548 -0.34191 0.00000 -0.34191 2.37841 R2 2.72033 -0.06548 -0.34191 0.00000 -0.34191 2.37841 R3 2.75146 -0.06720 -0.35524 0.00000 -0.35524 2.39622 A1 2.09474 0.00017 0.00070 0.00000 0.00070 2.09544 A2 2.09422 -0.00008 -0.00035 0.00000 -0.00035 2.09387 A3 2.09422 -0.00008 -0.00035 0.00000 -0.00035 2.09387 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.067205 0.000450 NO RMS Force 0.043248 0.000300 NO Maximum Displacement 0.343410 0.001800 NO RMS Displacement 0.226768 0.001200 NO Predicted change in Energy=-6.118010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.005353 0.511205 0.000000 2 1 0 0.253249 0.510545 0.000000 3 1 0 -1.635227 1.600857 0.000000 4 1 0 -1.639366 -0.586937 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.258603 0.000000 3 H 1.258603 2.180624 0.000000 4 H 1.268026 2.187798 2.187798 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.001321 2 1 0 0.000000 -1.090312 0.630050 3 1 0 0.000000 1.090312 0.630050 4 1 0 0.000000 0.000000 -1.266705 --------------------------------------------------------------------- Rotational constants (GHZ): 210.9116116 209.0718994 104.9938631 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.0175265239 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 6.86D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\New2\ChingLam_BH3opt_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=887236. 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) = -26.4566657538 A.U. after 10 cycles NFock= 10 Conv=0.64D-09 -V/T= 2.0198 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 -0.001515452 -0.002624840 0.000000000 2 1 -0.026552436 -0.000028900 0.000000000 3 1 0.013251190 -0.023009535 0.000000000 4 1 0.014816699 0.025663275 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026552436 RMS 0.013836516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029633397 RMS 0.018080008 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 0.10890 R2 0.00300 0.10890 R3 0.00189 0.00189 0.10213 A1 0.00001 0.00001 0.00001 0.16000 A2 0.00000 0.00000 -0.00001 0.00000 0.16000 A3 0.00000 0.00000 -0.00001 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10145 0.10591 0.11258 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-6.24664915D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.38256. Iteration 1 RMS(Cart)= 0.08732966 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37841 -0.02655 -0.13080 0.00982 -0.12098 2.25744 R2 2.37841 -0.02655 -0.13080 0.00982 -0.12098 2.25744 R3 2.39622 -0.02963 -0.13590 -0.02036 -0.15626 2.23996 A1 2.09544 0.00007 0.00027 0.00002 0.00029 2.09573 A2 2.09387 -0.00003 -0.00013 -0.00001 -0.00014 2.09373 A3 2.09387 -0.00003 -0.00013 -0.00001 -0.00014 2.09373 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029633 0.000450 NO RMS Force 0.018080 0.000300 NO Maximum Displacement 0.127783 0.001800 NO RMS Displacement 0.087329 0.001200 NO Predicted change in Energy=-8.099053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.007657 0.507215 0.000000 2 1 0 0.186927 0.506416 0.000000 3 1 0 -1.605641 1.541355 0.000000 4 1 0 -1.600326 -0.519317 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194584 0.000000 3 H 1.194584 2.069879 0.000000 4 H 1.185337 2.060679 2.060679 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1),SGV(H2)] New FWG=C02V [C2(B1H1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000983 2 1 0 0.000000 -1.034939 0.595617 3 1 0 0.000000 1.034939 0.595617 4 1 0 0.000000 0.000000 -1.186320 --------------------------------------------------------------------- Rotational constants (GHZ): 236.8837335 234.0842171 117.7378274 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4312338151 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.80D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\New2\ChingLam_BH3opt_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=887236. 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) = -26.4622267450 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.002106204 0.003648052 0.000000000 2 1 -0.000101769 0.000184888 0.000000000 3 1 0.000211002 0.000004310 0.000000000 4 1 -0.002215437 -0.003837249 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837249 RMS 0.001766968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004430874 RMS 0.001680538 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= -5.56D-03 DEPred=-8.10D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 8.4853D-01 6.9512D-01 Trust test= 6.87D-01 RLast= 2.32D-01 DXMaxT set to 6.95D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13622 R2 0.03032 0.13622 R3 0.04034 0.04034 0.15554 A1 -0.00067 -0.00067 -0.00088 0.16001 A2 0.00034 0.00034 0.00044 0.00000 0.16000 A3 0.00034 0.00034 0.00044 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 0.10372 0.10591 0.15997 0.16000 Eigenvalues --- 0.21839 RFO step: Lambda=-1.10167833D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04811. Iteration 1 RMS(Cart)= 0.01086707 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.50D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25744 -0.00010 0.00582 -0.01547 -0.00965 2.24779 R2 2.25744 -0.00010 0.00582 -0.01547 -0.00965 2.24779 R3 2.23996 0.00443 0.00752 0.02400 0.03152 2.27148 A1 2.09573 -0.00028 -0.00001 -0.00163 -0.00164 2.09409 A2 2.09373 0.00014 0.00001 0.00081 0.00082 2.09455 A3 2.09373 0.00014 0.00001 0.00081 0.00082 2.09455 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004431 0.000450 NO RMS Force 0.001681 0.000300 NO Maximum Displacement 0.019078 0.001800 NO RMS Displacement 0.010865 0.001200 NO Predicted change in Energy=-7.372032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.005146 0.511564 0.000000 2 1 0 0.184331 0.511745 0.000000 3 1 0 -1.599728 1.541772 0.000000 4 1 0 -1.606154 -0.529413 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189477 0.000000 3 H 1.189477 2.060053 0.000000 4 H 1.202017 2.071195 2.071195 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(B1H1),SGV(H2)] New FWG=C02V [C2(H1B1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.001528 2 1 0 0.000000 -1.030027 0.596424 3 1 0 0.000000 1.030027 0.596424 4 1 0 0.000000 0.000000 -1.200488 --------------------------------------------------------------------- Rotational constants (GHZ): 236.3224952 232.9494822 117.3119333 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4178909406 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.76D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\New2\ChingLam_BH3opt_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=887236. 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) = -26.4622167174 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.002822366 -0.004888481 0.000000000 2 1 0.002353042 -0.000167821 0.000000000 3 1 -0.001321858 0.001953884 0.000000000 4 1 0.001791182 0.003102418 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888481 RMS 0.002156893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003582364 RMS 0.001851716 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= 1.00D-05 DEPred=-7.37D-05 R=-1.36D-01 Trust test=-1.36D-01 RLast= 3.44D-02 DXMaxT set to 3.48D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15541 R2 0.04951 0.15541 R3 -0.01491 -0.01491 0.24458 A1 0.00297 0.00297 -0.00664 0.16038 A2 -0.00149 -0.00149 0.00332 -0.00019 0.16010 A3 -0.00149 -0.00149 0.00332 -0.00019 0.00010 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16010 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 -0.53608. Iteration 1 RMS(Cart)= 0.00582344 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24779 0.00235 0.00517 0.00000 0.00517 2.25296 R2 2.24779 0.00235 0.00517 0.00000 0.00517 2.25296 R3 2.27148 -0.00358 -0.01690 0.00000 -0.01690 2.25459 A1 2.09409 0.00025 0.00088 0.00000 0.00088 2.09497 A2 2.09455 -0.00013 -0.00044 0.00000 -0.00044 2.09411 A3 2.09455 -0.00013 -0.00044 0.00000 -0.00044 2.09411 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003582 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.010226 0.001800 NO RMS Displacement 0.005824 0.001200 NO Predicted change in Energy=-3.189591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.006492 0.509232 0.000000 2 1 0 0.185722 0.508889 0.000000 3 1 0 -1.602897 1.541549 0.000000 4 1 0 -1.603030 -0.524001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192215 0.000000 3 H 1.192215 2.065320 0.000000 4 H 1.193075 2.065550 2.065550 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000182 2 1 0 0.000000 -1.032660 0.595992 3 1 0 0.000000 1.032660 0.595992 4 1 0 0.000000 0.000000 -1.192893 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1188347 235.0488797 117.5419260 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4249130407 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.78D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\New2\ChingLam_BH3opt_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=887236. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -26.4622595822 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0127 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000219595 -0.000380350 0.000000000 2 1 0.001028927 0.000021781 0.000000000 3 1 -0.000495601 0.000901968 0.000000000 4 1 -0.000313731 -0.000543399 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028927 RMS 0.000474775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028921 RMS 0.000599132 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 0.16525 R2 0.05935 0.16525 R3 -0.00837 -0.00837 0.25444 A1 0.00246 0.00246 -0.00688 0.16033 A2 -0.00123 -0.00123 0.00344 -0.00017 0.16008 A3 -0.00123 -0.00123 0.00344 -0.00017 0.00008 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16008 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10591 0.15959 0.16000 0.22050 Eigenvalues --- 0.25945 RFO step: Lambda=-1.13938080D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00268128 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25296 0.00103 0.00000 0.00469 0.00469 2.25765 R2 2.25296 0.00103 0.00000 0.00469 0.00469 2.25765 R3 2.25459 0.00063 0.00000 0.00277 0.00276 2.25735 A1 2.09497 -0.00003 0.00000 -0.00023 -0.00023 2.09474 A2 2.09411 0.00002 0.00000 0.00012 0.00012 2.09422 A3 2.09411 0.00002 0.00000 0.00012 0.00012 2.09422 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.004391 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-5.696904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.006650 0.508960 0.000000 2 1 0 0.188046 0.508755 0.000000 3 1 0 -1.604175 1.543494 0.000000 4 1 0 -1.603919 -0.525540 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194696 0.000000 3 H 1.194696 2.069479 0.000000 4 H 1.194538 2.069034 2.069034 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000025 2 1 0 0.000000 -1.034739 0.597195 3 1 0 0.000000 1.034739 0.597195 4 1 0 0.000000 0.000000 -1.194513 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3088940 234.1747570 117.1209032 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116024444 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.82D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\New2\ChingLam_BH3opt_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=887236. 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) = -26.4622643281 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000022268 0.000038568 0.000000000 2 1 -0.000173967 0.000021377 0.000000000 3 1 0.000105497 -0.000139971 0.000000000 4 1 0.000046202 0.000080025 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173967 RMS 0.000077441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173970 RMS 0.000100441 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= -4.75D-06 DEPred=-5.70D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-03 DXNew= 5.8452D-01 2.1566D-02 Trust test= 8.33D-01 RLast= 7.19D-03 DXMaxT set to 3.48D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18106 R2 0.07516 0.18106 R3 0.00126 0.00126 0.25562 A1 0.00494 0.00494 -0.00371 0.16006 A2 -0.00247 -0.00247 0.00185 -0.00003 0.16001 A3 -0.00247 -0.00247 0.00185 -0.00003 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10591 0.15910 0.16000 0.25493 Eigenvalues --- 0.25790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.38798988D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85866 0.14134 Iteration 1 RMS(Cart)= 0.00039716 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25765 -0.00017 -0.00066 -0.00001 -0.00067 2.25698 R2 2.25765 -0.00017 -0.00066 -0.00001 -0.00067 2.25698 R3 2.25735 -0.00009 -0.00039 0.00003 -0.00036 2.25699 A1 2.09474 -0.00003 0.00003 -0.00020 -0.00017 2.09457 A2 2.09422 0.00002 -0.00002 0.00010 0.00008 2.09431 A3 2.09422 0.00002 -0.00002 0.00010 0.00008 2.09431 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.375736D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1947 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1945 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0197 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9902 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9902 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.006650 0.508960 0.000000 2 1 0 0.188046 0.508755 0.000000 3 1 0 -1.604175 1.543494 0.000000 4 1 0 -1.603919 -0.525540 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194696 0.000000 3 H 1.194696 2.069479 0.000000 4 H 1.194538 2.069034 2.069034 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000025 2 1 0 0.000000 -1.034739 0.597195 3 1 0 0.000000 1.034739 0.597195 4 1 0 0.000000 0.000000 -1.194513 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3088940 234.1747570 117.1209032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73057 -0.51760 -0.35679 -0.35676 Alpha virt. eigenvalues -- -0.07459 0.18850 0.18855 0.19177 0.40232 Alpha virt. eigenvalues -- 0.40233 0.46359 0.60794 1.09318 1.14238 Alpha virt. eigenvalues -- 1.14239 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849482 0.401034 0.401034 0.401037 2 H 0.401034 0.628106 -0.023316 -0.023347 3 H 0.401034 -0.023316 0.628106 -0.023347 4 H 0.401037 -0.023347 -0.023347 0.628116 Mulliken charges: 1 1 B -0.052588 2 H 0.017523 3 H 0.017523 4 H 0.017542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2615 YY= -9.3148 ZZ= -9.3154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3691 YY= -0.6842 ZZ= -0.6848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0789 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0782 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4145 YYYY= -23.5571 ZZZZ= -23.5516 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3498 XXZZ= -5.3486 YYZZ= -7.8515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.411602444358D+00 E-N=-7.496009858489D+01 KE= 2.612330072291D+01 Symmetry A1 KE= 2.468211485439D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.226432405303D-33 Symmetry B2 KE= 1.441185868522D+00 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|3-21G|B1H3|CCL216|12-May-20 18|0||# opt b3lyp/3-21g geom=connectivity||BH3 Optimisation||0,1|B,-1. 0066495123,0.508960225,0.|H,0.1880460703,0.5087548352,0.|H,-1.60417513 76,1.5434942768,0.|H,-1.603918635,-0.5255401965,0.||Version=EM64W-G09R evD.01|State=1-A1|HF=-26.4622643|RMSD=8.970e-009|RMSF=7.744e-005|Dipol e=-0.0000101,-0.0000176,0.|Quadrupole=-0.5088276,-0.5090384,1.017866,- 0.0001826,0.,0.|PG=C02V [C2(H1B1),SGV(H2)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat May 12 16:14:57 2018.