Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5844. 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 02-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Day 1\HM_bh3c1_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -2.55738 -0.2459 0. H -1.02755 -0.2458 0.02312 H -3.3322 1.09634 0.02343 H -3.32738 -1.57958 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9698 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) 178.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.557377 -0.245902 0.000000 2 1 0 -1.027552 -0.245801 0.023125 3 1 0 -3.332200 1.096336 0.023427 4 1 0 -3.327377 -1.579581 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.550000 2.666971 0.000000 4 H 1.540000 2.658703 2.676023 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.001553 0.001510 -0.005818 2 1 0 0.378092 1.484371 0.009759 3 1 0 -1.490310 -0.418733 0.009634 4 1 0 1.104452 -1.073187 0.009699 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0146243 139.9001258 70.4859485 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496706540 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 7.60D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.3665369679 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0365 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.82113 -0.47141 -0.32553 -0.32373 Alpha virt. eigenvalues -- -0.08930 0.02698 0.09376 0.09661 0.43423 Alpha virt. eigenvalues -- 0.43905 0.44101 0.72739 0.95622 1.00600 Alpha virt. eigenvalues -- 1.00710 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999995 0.343081 0.341594 0.342349 2 H 0.343081 0.669148 -0.010936 -0.011128 3 H 0.341594 -0.010936 0.671904 -0.010724 4 H 0.342349 -0.011128 -0.010724 0.670479 Mulliken charges: 1 1 B -0.027019 2 H 0.009835 3 H 0.008161 4 H 0.009023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.8418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0155 Y= 0.0154 Z= -0.0234 Tot= 0.0320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1962 YY= -10.1836 ZZ= -8.4507 XY= -0.0007 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5861 YY= -0.5735 ZZ= 1.1595 XY= -0.0007 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4596 YYY= 0.5601 ZZZ= -0.0405 XYY= 0.4999 XXY= -0.5192 XXZ= 0.0210 XZZ= 0.0189 YZZ= 0.0192 YYZ= 0.0206 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.1928 YYYY= -34.7972 ZZZZ= -9.5241 XXXY= 0.0132 XXXZ= -0.0168 YYYX= -0.0162 YYYZ= 0.0171 ZZZX= -0.0003 ZZZY= -0.0003 XXYY= -11.6645 XXZZ= -8.0924 YYZZ= -8.0047 XXYZ= -0.0178 YYXZ= 0.0161 ZZXY= -0.0005 N-N= 5.749670654015D+00 E-N=-7.093526867851D+01 KE= 2.543805836479D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000651584 0.000347979 0.003859051 2 1 -0.072885612 0.000038118 -0.001652500 3 1 0.036901984 -0.064035335 -0.001659997 4 1 0.036635212 0.063649238 -0.000546554 ------------------------------------------------------------------- Cartesian Forces: Max 0.072885612 RMS 0.036730076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073923869 RMS 0.048069549 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10591 R2 0.00000 0.10131 R3 0.00000 0.00000 0.10358 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00235 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55454221D-02 EMin= 2.34801379D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.11336820 RMS(Int)= 0.00016764 Iteration 2 RMS(Cart)= 0.00011511 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07290 0.00000 -0.16986 -0.16986 2.72142 R2 2.92908 -0.07392 0.00000 -0.17647 -0.17647 2.75260 R3 2.91018 -0.07344 0.00000 -0.17322 -0.17322 2.73696 A1 2.09387 0.00002 0.00000 0.00008 0.00007 2.09394 A2 2.09440 0.00015 0.00000 0.00033 0.00032 2.09471 A3 2.09440 -0.00013 0.00000 -0.00019 -0.00020 2.09420 D1 3.10669 0.00138 0.00000 0.00699 0.00699 3.11368 Item Value Threshold Converged? Maximum Force 0.073924 0.000450 NO RMS Force 0.048070 0.000300 NO Maximum Displacement 0.170874 0.001800 NO RMS Displacement 0.113372 0.001200 NO Predicted change in Energy=-3.350012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.557966 -0.245593 0.002884 2 1 0 -1.117975 -0.245353 0.021715 3 1 0 -3.286217 1.015760 0.021990 4 1 0 -3.282348 -1.499762 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440114 0.000000 3 H 1.456615 2.508322 0.000000 4 H 1.448337 2.501705 2.515622 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.001319 0.001274 -0.004376 2 1 0 0.354162 1.397445 0.007336 3 1 0 -1.400236 -0.395253 0.007250 4 1 0 1.039478 -1.008562 0.007295 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3829897 158.3404748 79.6857105 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134335483 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 6.52D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Day 1\HM_bh3c1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000003 -0.000525 Ang= 0.06 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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 canonical form, NReq=888911. 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) = -26.4031103589 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0326 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001192867 0.000668385 0.003095151 2 1 -0.065543568 0.000027865 -0.001356888 3 1 0.033585197 -0.058279030 -0.001375839 4 1 0.033151238 0.057582780 -0.000362424 ------------------------------------------------------------------- Cartesian Forces: Max 0.065543568 RMS 0.033229589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067275978 RMS 0.043490035 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.35D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0024D-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 0.08603 R2 -0.02108 0.07917 R3 -0.02049 -0.02162 0.08250 A1 0.00003 0.00003 0.00003 0.16000 A2 0.00005 0.00006 0.00005 0.00000 0.16000 A3 -0.00005 -0.00005 -0.00005 0.00000 0.00000 D1 -0.00037 -0.00034 -0.00036 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00231 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)= 0.13093185 RMS(Int)= 0.09590387 Iteration 2 RMS(Cart)= 0.09587890 RMS(Int)= 0.00003772 Iteration 3 RMS(Cart)= 0.00001534 RMS(Int)= 0.00002771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72142 -0.06556 -0.33972 0.00000 -0.33972 2.38170 R2 2.75260 -0.06728 -0.35294 0.00000 -0.35294 2.39966 R3 2.73696 -0.06644 -0.34644 0.00000 -0.34644 2.39052 A1 2.09394 0.00002 0.00014 0.00000 0.00009 2.09403 A2 2.09471 0.00013 0.00064 0.00000 0.00060 2.09531 A3 2.09420 -0.00012 -0.00039 0.00000 -0.00044 2.09376 D1 3.11368 0.00118 0.01398 0.00000 0.01398 3.12766 Item Value Threshold Converged? Maximum Force 0.067276 0.000450 NO RMS Force 0.043490 0.000300 NO Maximum Displacement 0.341859 0.001800 NO RMS Displacement 0.226761 0.001200 NO Predicted change in Energy=-6.178127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.559170 -0.244952 0.007821 2 1 0 -1.298879 -0.244487 0.019171 3 1 0 -3.194228 0.854627 0.019396 4 1 0 -3.192229 -1.340136 0.000163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260343 0.000000 3 H 1.269845 2.190982 0.000000 4 H 1.265010 2.187598 2.194848 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000839 0.000790 -0.001908 2 1 0 0.303407 1.224265 0.003193 3 1 0 -1.219253 -0.351142 0.003166 4 1 0 0.911651 -0.877073 0.003181 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6866970 208.0891747 104.4450913 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990846621 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 4.45D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Day 1\HM_bh3c1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000005 -0.000005 -0.002467 Ang= 0.28 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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 canonical form, NReq=888911. 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) = -26.4561349502 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0201 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002255619 0.001327655 0.001310970 2 1 -0.027161363 0.000000124 -0.000567463 3 1 0.015091890 -0.026201795 -0.000595860 4 1 0.014325091 0.024874016 -0.000147647 ------------------------------------------------------------------- Cartesian Forces: Max 0.027161363 RMS 0.014391061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030241536 RMS 0.018810326 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 0.10878 R2 0.00176 0.10200 R3 0.00233 0.00124 0.10537 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 -0.00001 0.00000 0.00000 D1 -0.00047 -0.00045 -0.00046 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00231 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.10144 0.10422 0.11050 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.97375769D-05 EMin= 2.30831566D-03 Quartic linear search produced a step of 0.40179. Iteration 1 RMS(Cart)= 0.09193072 RMS(Int)= 0.00074777 Iteration 2 RMS(Cart)= 0.00042361 RMS(Int)= 0.00010192 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38170 -0.02717 -0.13650 0.01447 -0.12203 2.25967 R2 2.39966 -0.03024 -0.14181 -0.01549 -0.15730 2.24236 R3 2.39052 -0.02870 -0.13920 -0.00002 -0.13922 2.25130 A1 2.09403 0.00002 0.00004 0.00001 -0.00011 2.09392 A2 2.09531 0.00005 0.00024 -0.00019 -0.00011 2.09520 A3 2.09376 -0.00006 -0.00018 -0.00026 -0.00059 2.09317 D1 3.12766 0.00067 0.00562 -0.03724 -0.03161 3.09604 Item Value Threshold Converged? Maximum Force 0.030242 0.000450 NO RMS Force 0.018810 0.000300 NO Maximum Displacement 0.132654 0.001800 NO RMS Displacement 0.091990 0.001200 NO Predicted change in Energy=-8.858229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.562528 -0.242800 -0.000110 2 1 0 -1.366955 -0.242455 0.021517 3 1 0 -3.156131 0.784429 0.021592 4 1 0 -3.158892 -1.274122 0.003552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195768 0.000000 3 H 1.186607 2.062920 0.000000 4 H 1.191338 2.067776 2.058632 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000587 -0.000602 -0.005874 2 1 0 -1.148724 0.329096 0.009758 3 1 0 0.287299 -1.151943 0.009822 4 1 0 0.858493 0.825859 0.009790 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7698373 234.3577608 117.8107725 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4329231001 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 3.69D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Day 1\HM_bh3c1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.720041 0.000046 -0.000001 -0.693932 Ang= 87.88 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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 canonical form, NReq=888911. 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) = -26.4621791523 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003048776 -0.001896277 0.003449202 2 1 -0.000639476 -0.000093274 -0.001177371 3 1 -0.001833122 0.003356223 -0.001106088 4 1 -0.000576178 -0.001366673 -0.001165743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449202 RMS 0.001957857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003802232 RMS 0.001786697 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.04D-03 DEPred=-8.86D-03 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 8.4853D-01 7.3494D-01 Trust test= 6.82D-01 RLast= 2.45D-01 DXMaxT set to 7.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13336 R2 0.03634 0.14999 R3 0.03171 0.04226 0.14034 A1 -0.00007 -0.00009 -0.00008 0.16000 A2 -0.00048 -0.00061 -0.00054 0.00000 0.16000 A3 0.00044 0.00059 0.00051 0.00000 -0.00001 D1 0.00313 0.00414 0.00362 0.00000 -0.00003 A3 D1 A3 0.16001 D1 0.00004 0.00251 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.10255 0.10526 0.15998 0.16000 Eigenvalues --- 0.21611 RFO step: Lambda=-1.30891807D-03 EMin= 2.40259095D-03 Quartic linear search produced a step of -0.05194. Iteration 1 RMS(Cart)= 0.04341097 RMS(Int)= 0.14266074 Iteration 2 RMS(Cart)= 0.04260915 RMS(Int)= 0.07074267 Iteration 3 RMS(Cart)= 0.03809282 RMS(Int)= 0.03131023 Iteration 4 RMS(Cart)= 0.00244271 RMS(Int)= 0.03116269 Iteration 5 RMS(Cart)= 0.00010079 RMS(Int)= 0.03116241 Iteration 6 RMS(Cart)= 0.00000534 RMS(Int)= 0.03116241 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.03116241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25967 -0.00066 0.00634 -0.02903 -0.02269 2.23699 R2 2.24236 0.00380 0.00817 0.00603 0.01421 2.25657 R3 2.25130 0.00147 0.00723 -0.01279 -0.00556 2.24574 A1 2.09392 0.00001 0.00001 0.00746 -0.04261 2.05132 A2 2.09520 -0.00017 0.00001 0.00643 -0.03731 2.05788 A3 2.09317 0.00025 0.00003 0.00881 -0.03491 2.05826 D1 3.09604 0.00228 0.00164 0.57526 0.55539 -2.63175 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.001787 0.000300 NO Maximum Displacement 0.274955 0.001800 NO RMS Displacement 0.121898 0.001200 NO Predicted change in Energy=-5.621598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.560490 -0.247196 0.145390 2 1 0 -1.389391 -0.242895 -0.027250 3 1 0 -3.147591 0.778266 -0.026866 4 1 0 -3.147034 -1.263122 -0.044722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.183763 0.000000 3 H 1.194124 2.033233 0.000000 4 H 1.188395 2.032358 2.041466 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.001206 0.000610 0.066886 2 1 0 0.049725 1.169802 -0.111812 3 1 0 -1.047638 -0.541872 -0.110793 4 1 0 0.991882 -0.630981 -0.111823 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8649746 232.2909532 121.0056710 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4571933918 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 3.39D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Day 1\HM_bh3c1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785399 0.000404 -0.000093 0.618990 Ang= 76.48 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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 canonical form, NReq=888911. 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) = -26.4553565221 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0121 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003146295 0.002907755 -0.038425863 2 1 0.007924027 -0.000287570 0.012547188 3 1 -0.001806958 0.002267112 0.013140586 4 1 -0.002970774 -0.004887297 0.012738089 ------------------------------------------------------------------- Cartesian Forces: Max 0.038425863 RMS 0.013201187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026242174 RMS 0.010880331 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= 6.82D-03 DEPred=-5.62D-04 R=-1.21D+01 Trust test=-1.21D+01 RLast= 5.60D-01 DXMaxT set to 3.67D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13547 R2 0.03728 0.14302 R3 0.03327 0.03942 0.13980 A1 -0.00446 0.01507 0.00485 0.12957 A2 -0.00133 0.01140 0.00474 -0.02689 0.13958 A3 -0.00046 0.01181 0.00540 -0.02503 -0.01913 D1 -0.00755 0.00608 -0.00107 0.00683 -0.00684 A3 D1 A3 0.14210 D1 -0.00586 0.05058 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 -0.91678. Iteration 1 RMS(Cart)= 0.04809532 RMS(Int)= 0.11572904 Iteration 2 RMS(Cart)= 0.04314935 RMS(Int)= 0.04039111 Iteration 3 RMS(Cart)= 0.02269027 RMS(Int)= 0.00238943 Iteration 4 RMS(Cart)= 0.00070411 RMS(Int)= 0.00228121 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00228121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23699 0.00601 0.02080 0.00000 0.02080 2.25779 R2 2.25657 0.00094 -0.01302 0.00000 -0.01302 2.24354 R3 2.24574 0.00361 0.00510 0.00000 0.00510 2.25084 A1 2.05132 -0.00043 0.03906 0.00000 0.04254 2.09386 A2 2.05788 0.00686 0.03421 0.00000 0.03769 2.09558 A3 2.05826 0.00654 0.03200 0.00000 0.03549 2.09375 D1 -2.63175 -0.02624 -0.50917 0.00000 -0.50917 -3.14092 Item Value Threshold Converged? Maximum Force 0.026242 0.000450 NO RMS Force 0.010880 0.000300 NO Maximum Displacement 0.252429 0.001800 NO RMS Displacement 0.112157 0.001200 NO Predicted change in Energy=-1.619960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.562362 -0.243159 0.011811 2 1 0 -1.367604 -0.242486 0.017115 3 1 0 -3.156041 0.784960 0.018025 4 1 0 -3.158499 -1.274262 -0.000399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194769 0.000000 3 H 1.187232 2.062559 0.000000 4 H 1.191094 2.066924 2.059306 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000502 -0.000461 0.000087 2 1 0 -1.139716 0.356437 -0.000144 3 1 0 0.259262 -1.159152 -0.000145 4 1 0 0.877943 0.805021 -0.000144 --------------------------------------------------------------------- Rotational constants (GHZ): 236.6759679 234.6587462 117.8315271 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4341213940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 3.69D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Day 1\HM_bh3c1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.000003 -0.000001 0.012065 Ang= -1.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.792810 -0.000405 0.000099 -0.609469 Ang= -75.10 deg. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4622355310 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002542997 -0.001491430 -0.000052446 2 1 -0.000187465 -0.000109866 0.000015391 3 1 -0.001703249 0.003046080 0.000036025 4 1 -0.000652283 -0.001444784 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046080 RMS 0.001397475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003489745 RMS 0.001452525 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13192 R2 0.03853 0.14822 R3 0.03206 0.04256 0.14070 A1 -0.00761 0.00792 -0.00021 0.12813 A2 -0.00807 0.00601 -0.00137 -0.02656 0.13888 A3 -0.00672 0.00681 -0.00029 -0.02501 -0.01971 D1 -0.00537 0.00485 -0.00072 -0.00067 -0.00068 A3 D1 A3 0.14165 D1 -0.00004 0.04975 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04873 0.10087 0.10423 0.15989 0.16003 Eigenvalues --- 0.21680 RFO step: Lambda=-9.77305779D-05 EMin= 4.87262067D-02 Quartic linear search produced a step of 0.02037. Iteration 1 RMS(Cart)= 0.00896555 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25779 -0.00019 -0.00004 -0.01020 -0.01024 2.24754 R2 2.24354 0.00349 0.00002 0.02455 0.02457 2.26811 R3 2.25084 0.00158 -0.00001 0.00609 0.00608 2.25692 A1 2.09386 0.00005 0.00000 0.00011 0.00010 2.09396 A2 2.09558 -0.00020 0.00001 -0.00114 -0.00114 2.09444 A3 2.09375 0.00016 0.00001 0.00103 0.00103 2.09478 D1 -3.14092 -0.00003 0.00094 -0.00503 -0.00409 3.13818 Item Value Threshold Converged? Maximum Force 0.003490 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.017966 0.001800 NO RMS Displacement 0.008966 0.001200 NO Predicted change in Energy=-4.893216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.559241 -0.245083 0.010752 2 1 0 -1.369911 -0.244917 0.017434 3 1 0 -3.159108 0.794467 0.018449 4 1 0 -3.156247 -1.279414 -0.000083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189349 0.000000 3 H 1.200235 2.069190 0.000000 4 H 1.194309 2.064338 2.073966 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000899 0.000731 -0.000441 2 1 0 0.311208 1.148886 0.000739 3 1 0 -1.159239 -0.306907 0.000732 4 1 0 0.843535 -0.845636 0.000736 --------------------------------------------------------------------- Rotational constants (GHZ): 235.5091415 232.9914307 117.1219390 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4117715719 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 3.72D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Day 1\HM_bh3c1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.721038 -0.000002 0.000000 0.692896 Ang= -87.72 deg. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4622367962 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003591238 0.002317503 0.000266268 2 1 0.002409016 0.000054691 -0.000073764 3 1 0.001307049 -0.002440025 -0.000105244 4 1 -0.000124828 0.000067832 -0.000087260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003591238 RMS 0.001629199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767287 RMS 0.001390816 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -1.27D-06 DEPred=-4.89D-05 R= 2.59D-02 Trust test= 2.59D-02 RLast= 2.77D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18679 R2 -0.03603 0.22860 R3 0.02636 0.03982 0.13605 A1 -0.00701 -0.00157 -0.00452 0.12508 A2 0.00085 -0.00689 -0.00275 -0.02751 0.14201 A3 -0.00683 0.00312 -0.00224 -0.02705 -0.01823 D1 -0.01246 -0.00447 -0.00907 0.00053 -0.00712 A3 D1 A3 0.14254 D1 -0.00748 0.04096 ITU= -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03897 0.10367 0.15949 0.16097 0.19606 Eigenvalues --- 0.25483 RFO step: Lambda=-1.11834761D-05 EMin= 3.89680217D-02 Quartic linear search produced a step of -0.49545. Iteration 1 RMS(Cart)= 0.00498244 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24754 0.00241 0.00507 0.00611 0.01119 2.25873 R2 2.26811 -0.00277 -0.01217 0.00158 -0.01059 2.25752 R3 2.25692 0.00000 -0.00301 0.00437 0.00136 2.25827 A1 2.09396 0.00003 -0.00005 0.00021 0.00015 2.09412 A2 2.09444 0.00015 0.00056 -0.00023 0.00033 2.09477 A3 2.09478 -0.00017 -0.00051 0.00003 -0.00048 2.09429 D1 3.13818 0.00017 0.00202 0.00481 0.00684 -3.13817 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.007477 0.001800 NO RMS Displacement 0.004982 0.001200 NO Predicted change in Energy=-2.847863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.561215 -0.243756 0.012523 2 1 0 -1.365954 -0.243498 0.016874 3 1 0 -3.158488 0.790833 0.017831 4 1 0 -3.158849 -1.278527 -0.000677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195269 0.000000 3 H 1.194629 2.069546 0.000000 4 H 1.195027 2.070282 2.069443 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000040 -0.000014 0.000443 2 1 0 -1.067326 0.537942 -0.000738 3 1 0 0.067473 -1.192738 -0.000738 4 1 0 0.999651 0.654865 -0.000738 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2310594 233.9920339 117.0559223 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4095433376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 3.73D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Day 1\HM_bh3c1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.775098 0.000000 0.000000 -0.631842 Ang= -78.37 deg. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4622629382 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000193516 -0.000125896 -0.000263691 2 1 -0.000449965 -0.000029785 0.000085584 3 1 0.000065845 -0.000122893 0.000086890 4 1 0.000190604 0.000278575 0.000091217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449965 RMS 0.000200573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449657 RMS 0.000229056 Search for a local minimum. Step number 8 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 7 8 DE= -2.61D-05 DEPred=-2.85D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 3.0900D-01 5.0767D-02 Trust test= 9.18D-01 RLast= 1.69D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22389 R2 -0.02522 0.22735 R3 0.05344 0.04492 0.15410 A1 -0.00353 -0.00106 -0.00255 0.12296 A2 0.00624 -0.00743 -0.00016 -0.02902 0.14045 A3 -0.00546 0.00238 -0.00211 -0.02919 -0.02039 D1 0.00139 0.00073 0.00151 0.00153 -0.00173 A3 D1 A3 0.13992 D1 -0.00327 0.04834 ITU= 1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04821 0.10372 0.15921 0.16076 0.24901 Eigenvalues --- 0.25406 RFO step: Lambda=-1.48617116D-06 EMin= 4.82102530D-02 Quartic linear search produced a step of -0.08320. Iteration 1 RMS(Cart)= 0.00112886 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25873 -0.00045 -0.00093 -0.00077 -0.00170 2.25703 R2 2.25752 -0.00014 0.00088 -0.00139 -0.00051 2.25701 R3 2.25827 -0.00034 -0.00011 -0.00130 -0.00141 2.25686 A1 2.09412 0.00002 -0.00001 0.00019 0.00018 2.09429 A2 2.09477 -0.00004 -0.00003 -0.00017 -0.00019 2.09458 A3 2.09429 0.00002 0.00004 -0.00002 0.00002 2.09432 D1 -3.13817 -0.00017 -0.00057 -0.00289 -0.00346 3.14156 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000229 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.001129 0.001200 YES Predicted change in Energy=-9.578898D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1953 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.1946 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.195 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 119.984 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0215 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9942 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.1963 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.561215 -0.243756 0.012523 2 1 0 -1.365954 -0.243498 0.016874 3 1 0 -3.158488 0.790833 0.017831 4 1 0 -3.158849 -1.278527 -0.000677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195269 0.000000 3 H 1.194629 2.069546 0.000000 4 H 1.195027 2.070282 2.069443 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000040 -0.000014 0.000443 2 1 0 -1.067326 0.537942 -0.000738 3 1 0 0.067473 -1.192738 -0.000738 4 1 0 0.999651 0.654865 -0.000738 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2310594 233.9920339 117.0559223 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.73067 -0.51755 -0.35677 -0.35673 Alpha virt. eigenvalues -- -0.07461 0.18842 0.18847 0.19160 0.40232 Alpha virt. eigenvalues -- 0.40236 0.46355 0.60808 1.09292 1.14208 Alpha virt. eigenvalues -- 1.14224 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849600 0.400961 0.400997 0.400981 2 H 0.400961 0.628183 -0.023339 -0.023292 3 H 0.400997 -0.023339 0.628138 -0.023340 4 H 0.400981 -0.023292 -0.023340 0.628144 Mulliken charges: 1 1 B -0.052539 2 H 0.017487 3 H 0.017545 4 H 0.017507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0027 Tot= 0.0027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3160 YY= -9.3164 ZZ= -7.2628 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6843 YY= -0.6847 ZZ= 1.3689 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0125 YYY= -0.0793 ZZZ= 0.0033 XYY= 0.0136 XXY= 0.0771 XXZ= -0.0006 XZZ= 0.0004 YZZ= -0.0008 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5712 YYYY= -23.5585 ZZZZ= -7.4167 XXXY= 0.0003 XXXZ= 0.0001 YYYX= 0.0006 YYYZ= 0.0008 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8549 XXZZ= -5.3529 YYZZ= -5.3502 XXYZ= -0.0008 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 7.409543337579D+00 E-N=-7.495521842939D+01 KE= 2.612233884559D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|3-21G|B1H3|MH4512|02-Feb-20 15|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||BH3 optimisation||0,1|B,-2.5612150171,-0.2437562783,0.0125234471|H,-1.365 9537879,-0.2434982168,0.0168743835|H,-3.1584876938,0.7908334176,0.0178 305957|H,-3.1588494013,-1.2785265424,-0.0006766064||Version=EM64W-G09R evD.01|State=1-A|HF=-26.4622629|RMSD=9.210e-010|RMSF=2.006e-004|Dipole =-0.0001917,0.0000891,0.0010599|Quadrupole=-0.5088729,-0.5087457,1.017 6186,0.0002637,-0.0070617,-0.0136494|PG=C01 [X(B1H3)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 02 15:37:25 2015.