Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5920. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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_bh3c1r3_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 -2.23796 1.79887 0. H -0.69814 1.79897 0.02328 H -3.00279 3.12378 0.02312 H -3.01296 0.45653 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.53 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 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 -2.237960 1.798867 0.000000 2 1 0 -0.698136 1.798968 0.023276 3 1 0 -3.002786 3.123785 0.023125 4 1 0 -3.012960 0.456527 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.540000 0.000000 3 H 1.530000 2.658298 0.000000 4 H 1.550000 2.676023 2.667377 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 0.001486 0.001506 -0.005818 2 1 0 1.082787 -1.094919 0.009696 3 1 0 0.408228 1.476368 0.009760 4 1 0 -1.498443 -0.388976 0.009636 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0392419 139.8762042 70.4859385 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 5.7496707482 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) = -26.3665368891 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 -0.32552 -0.32375 Alpha virt. eigenvalues -- -0.08930 0.02698 0.09378 0.09658 0.43423 Alpha virt. eigenvalues -- 0.43904 0.44102 0.72739 0.95622 1.00598 Alpha virt. eigenvalues -- 1.00712 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999996 0.342348 0.343081 0.341595 2 H 0.342348 0.670510 -0.011140 -0.010724 3 H 0.343081 -0.011140 0.669149 -0.010923 4 H 0.341595 -0.010724 -0.010923 0.671873 Mulliken charges: 1 1 B -0.027020 2 H 0.009006 3 H 0.009835 4 H 0.008179 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= 0.0153 Y= 0.0153 Z= -0.0234 Tot= 0.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1958 YY= -10.1841 ZZ= -8.4507 XY= 0.0003 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5856 YY= -0.5739 ZZ= 1.1595 XY= 0.0003 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4904 YYY= 0.5292 ZZZ= -0.0405 XYY= 0.5310 XXY= -0.4890 XXZ= 0.0210 XZZ= 0.0190 YZZ= 0.0189 YYZ= 0.0206 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.1940 YYYY= -34.7946 ZZZZ= -9.5241 XXXY= 0.0152 XXXZ= -0.0178 YYYX= -0.0135 YYYZ= 0.0161 ZZZX= -0.0003 ZZZY= -0.0003 XXYY= -11.6651 XXZZ= -8.0930 YYZZ= -8.0041 XXYZ= -0.0167 YYXZ= 0.0171 ZZXY= 0.0003 N-N= 5.749670748203D+00 E-N=-7.093526899732D+01 KE= 2.543805840482D+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 0.000024163 -0.000738415 0.003852985 2 1 -0.073418742 -0.000109560 -0.001657382 3 1 0.036389275 -0.063151619 -0.001653390 4 1 0.037005304 0.063999594 -0.000542212 ------------------------------------------------------------------- Cartesian Forces: Max 0.073418742 RMS 0.036730025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073927926 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 0.10358 R2 0.00000 0.10591 R3 0.00000 0.00000 0.10131 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00235 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55454468D-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)= 0.11336829 RMS(Int)= 0.00016719 Iteration 2 RMS(Cart)= 0.00011478 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07344 0.00000 -0.17321 -0.17321 2.73697 R2 2.89128 -0.07290 0.00000 -0.16986 -0.16986 2.72142 R3 2.92908 -0.07393 0.00000 -0.17648 -0.17648 2.75259 A1 2.09387 0.00016 0.00000 0.00034 0.00033 2.09420 A2 2.09440 -0.00013 0.00000 -0.00019 -0.00020 2.09420 A3 2.09440 0.00001 0.00000 0.00006 0.00006 2.09445 D1 3.10669 0.00138 0.00000 0.00699 0.00699 3.11368 Item Value Threshold Converged? Maximum Force 0.073928 0.000450 NO RMS Force 0.048070 0.000300 NO Maximum Displacement 0.173119 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 -2.237965 1.798185 0.002877 2 1 0 -0.789747 1.798051 0.021845 3 1 0 -2.957970 3.045248 0.021708 4 1 0 -2.966161 0.536664 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.448342 0.000000 3 H 1.440114 2.501338 0.000000 4 H 1.456610 2.515622 2.508691 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 0.001257 0.001269 -0.004377 2 1 0 1.016448 -1.031661 0.007294 3 1 0 0.386122 1.388955 0.007337 4 1 0 -1.408856 -0.363639 0.007254 --------------------------------------------------------------------- Rotational constants (GHZ): 160.4098394 158.3142583 79.6856990 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 6.1134334011 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_bh3c1r3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000003 0.000770 Ang= 0.09 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) = -26.4031102787 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000027772 -0.001361764 0.003084046 2 1 -0.066426349 -0.000095485 -0.001367577 3 1 0.032723507 -0.056790151 -0.001357757 4 1 0.033675070 0.058247400 -0.000358712 ------------------------------------------------------------------- Cartesian Forces: Max 0.066426349 RMS 0.033229501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067280410 RMS 0.043490058 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 0.08251 R2 -0.02049 0.08603 R3 -0.02162 -0.02108 0.07917 A1 0.00008 0.00008 0.00008 0.16000 A2 -0.00005 -0.00005 -0.00005 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00035 -0.00037 -0.00034 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)= 0.13093190 RMS(Int)= 0.09590388 Iteration 2 RMS(Cart)= 0.09587897 RMS(Int)= 0.00003761 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00002766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73697 -0.06644 -0.34642 0.00000 -0.34642 2.39055 R2 2.72142 -0.06556 -0.33972 0.00000 -0.33972 2.38170 R3 2.75259 -0.06728 -0.35296 0.00000 -0.35296 2.39963 A1 2.09420 0.00015 0.00066 0.00000 0.00062 2.09482 A2 2.09420 -0.00012 -0.00040 0.00000 -0.00044 2.09376 A3 2.09445 0.00000 0.00011 0.00000 0.00007 2.09452 D1 3.11368 0.00118 0.01398 0.00000 0.01398 3.12766 Item Value Threshold Converged? Maximum Force 0.067280 0.000450 NO RMS Force 0.043490 0.000300 NO Maximum Displacement 0.346291 0.001800 NO RMS Displacement 0.226761 0.001200 NO Predicted change in Energy=-6.178135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.237969 1.796791 0.007802 2 1 0 -0.972996 1.796273 0.019261 3 1 0 -2.868284 2.888138 0.019149 4 1 0 -2.872593 0.696945 0.000189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.265025 0.000000 3 H 1.260343 2.187301 0.000000 4 H 1.269830 2.194848 2.191280 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 0.000788 0.000783 -0.001909 2 1 0 0.880616 -0.908153 0.003181 3 1 0 0.346203 1.212858 0.003194 4 1 0 -1.230761 -0.308619 0.003168 --------------------------------------------------------------------- Rotational constants (GHZ): 209.7192126 208.0570634 104.4450687 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 6.9990838950 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_bh3c1r3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000005 -0.000005 0.003629 Ang= 0.42 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) = -26.4561349474 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 0.000010322 -0.002598813 0.001288702 2 1 -0.028697106 -0.000047453 -0.000582082 3 1 0.013551983 -0.023539038 -0.000567937 4 1 0.015134802 0.026185304 -0.000138682 ------------------------------------------------------------------- Cartesian Forces: Max 0.028697106 RMS 0.014390669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030243160 RMS 0.018810405 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 0.10537 R2 0.00233 0.10878 R3 0.00124 0.00176 0.10201 A1 0.00003 0.00003 0.00003 0.16000 A2 -0.00001 -0.00001 -0.00001 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00046 -0.00047 -0.00045 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=-4.96791375D-05 EMin= 2.30832917D-03 Quartic linear search produced a step of 0.40179. Iteration 1 RMS(Cart)= 0.09192994 RMS(Int)= 0.00073892 Iteration 2 RMS(Cart)= 0.00041886 RMS(Int)= 0.00010031 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00010031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39055 -0.02870 -0.13919 -0.00002 -0.13921 2.25134 R2 2.38170 -0.02717 -0.13650 0.01447 -0.12203 2.25968 R3 2.39963 -0.03024 -0.14182 -0.01548 -0.15730 2.24233 A1 2.09482 0.00008 0.00025 0.00005 0.00015 2.09497 A2 2.09376 -0.00006 -0.00018 -0.00026 -0.00059 2.09317 A3 2.09452 -0.00001 0.00003 -0.00024 -0.00036 2.09416 D1 3.12766 0.00067 0.00562 -0.03695 -0.03132 3.09633 Item Value Threshold Converged? Maximum Force 0.030243 0.000450 NO RMS Force 0.018810 0.000300 NO Maximum Displacement 0.139470 0.001800 NO RMS Displacement 0.091988 0.001200 NO Predicted change in Energy=-8.858382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.237962 1.792918 -0.000095 2 1 0 -1.046800 1.792044 0.021474 3 1 0 -2.836166 2.828076 0.021434 4 1 0 -2.830914 0.765110 0.003588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191357 0.000000 3 H 1.195769 2.067654 0.000000 4 H 1.186590 2.058635 2.063050 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 -0.000583 0.000633 -0.005840 2 1 0 -0.848585 -0.836015 0.009732 3 1 0 1.152506 -0.315607 0.009702 4 1 0 -0.301004 1.148457 0.009767 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7524048 234.3747480 117.8103793 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 7.4329175760 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_bh3c1r3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710555 -0.000001 -0.000046 0.703642 Ang= -89.44 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) = -26.4621797360 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 0.000095711 0.003575770 0.003462105 2 1 0.001483367 0.000185969 -0.001135226 3 1 0.000403733 -0.000506204 -0.001168920 4 1 -0.001982811 -0.003255535 -0.001157959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575770 RMS 0.001957075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003807140 RMS 0.001786108 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 7.3482D-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 0.14032 R2 0.03170 0.13336 R3 0.04227 0.03636 0.15003 A1 -0.00062 -0.00054 -0.00070 0.16001 A2 0.00051 0.00044 0.00059 -0.00001 0.16001 A3 0.00000 -0.00001 0.00000 0.00000 0.00000 D1 0.00359 0.00310 0.00411 -0.00004 0.00004 A3 D1 A3 0.16000 D1 0.00001 0.00250 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.10255 0.10526 0.15998 0.16000 Eigenvalues --- 0.21613 RFO step: Lambda=-1.30027238D-03 EMin= 2.40143263D-03 Quartic linear search produced a step of -0.05188. Iteration 1 RMS(Cart)= 0.04342031 RMS(Int)= 0.14215295 Iteration 2 RMS(Cart)= 0.04260803 RMS(Int)= 0.07024484 Iteration 3 RMS(Cart)= 0.03780209 RMS(Int)= 0.03116353 Iteration 4 RMS(Cart)= 0.00240412 RMS(Int)= 0.03101939 Iteration 5 RMS(Cart)= 0.00009881 RMS(Int)= 0.03101911 Iteration 6 RMS(Cart)= 0.00000521 RMS(Int)= 0.03101911 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.03101911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25134 0.00146 0.00722 -0.01274 -0.00552 2.24582 R2 2.25968 -0.00066 0.00633 -0.02894 -0.02261 2.23706 R3 2.24233 0.00381 0.00816 0.00620 0.01436 2.25669 A1 2.09497 -0.00021 -0.00001 0.00618 -0.04366 2.05131 A2 2.09317 0.00025 0.00003 0.00876 -0.03478 2.05839 A3 2.09416 0.00005 0.00002 0.00759 -0.03595 2.05821 D1 3.09633 0.00227 0.00163 0.57393 0.55419 -2.63266 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.274412 0.001800 NO RMS Displacement 0.121700 0.001200 NO Predicted change in Energy=-5.578481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.239076 1.794642 0.145118 2 1 0 -1.063176 1.798887 -0.027003 3 1 0 -2.820994 2.811045 -0.027179 4 1 0 -2.828597 0.773573 -0.044535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.188437 0.000000 3 H 1.183804 2.028395 0.000000 4 H 1.194188 2.041638 2.037560 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 0.000353 0.000580 0.066758 2 1 0 0.738175 -0.913943 -0.111145 3 1 0 0.426792 1.090409 -0.111601 4 1 0 -1.166734 -0.179365 -0.111042 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3090929 231.8424036 120.9846489 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 7.4568535393 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= 3.40D-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_bh3c1r3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.742469 0.000024 -0.000294 -0.669880 Ang= 84.12 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) = -26.4553833131 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 0.000129092 -0.003571994 -0.038399978 2 1 0.005599078 -0.000493577 0.012795632 3 1 -0.004318964 0.006621212 0.012524528 4 1 -0.001409206 -0.002555641 0.013079818 ------------------------------------------------------------------- Cartesian Forces: Max 0.038399978 RMS 0.013170713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026191254 RMS 0.010840033 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= 6.80D-03 DEPred=-5.58D-04 R=-1.22D+01 Trust test=-1.22D+01 RLast= 5.59D-01 DXMaxT set to 3.67D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13980 R2 0.03329 0.13547 R3 0.03937 0.03724 0.14303 A1 0.00451 -0.00489 0.01490 0.12780 A2 0.00543 -0.00046 0.01180 -0.02555 0.14216 A3 0.00511 -0.00089 0.01160 -0.02647 -0.01845 D1 -0.00125 -0.00757 0.00629 0.00630 -0.00584 A3 D1 A3 0.14093 D1 -0.00630 0.05059 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 -0.91698. Iteration 1 RMS(Cart)= 0.04818766 RMS(Int)= 0.11535900 Iteration 2 RMS(Cart)= 0.04315976 RMS(Int)= 0.04002305 Iteration 3 RMS(Cart)= 0.02249713 RMS(Int)= 0.00237120 Iteration 4 RMS(Cart)= 0.00069211 RMS(Int)= 0.00226589 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00226589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24582 0.00369 0.00506 0.00000 0.00506 2.25088 R2 2.23706 0.00599 0.02073 0.00000 0.02073 2.25780 R3 2.25669 0.00080 -0.01317 0.00000 -0.01317 2.24352 A1 2.05131 -0.00026 0.04003 0.00000 0.04349 2.09480 A2 2.05839 0.00650 0.03189 0.00000 0.03535 2.09374 A3 2.05821 0.00665 0.03297 0.00000 0.03643 2.09464 D1 -2.63266 -0.02619 -0.50818 0.00000 -0.50818 -3.14084 Item Value Threshold Converged? Maximum Force 0.026191 0.000450 NO RMS Force 0.010840 0.000300 NO Maximum Displacement 0.251970 0.001800 NO RMS Displacement 0.111990 0.001200 NO Predicted change in Energy=-1.559332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.238053 1.793057 0.011781 2 1 0 -1.046952 1.792609 0.017479 3 1 0 -2.835506 2.827713 0.017053 4 1 0 -2.831331 0.764769 0.000087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191114 0.000000 3 H 1.194776 2.066486 0.000000 4 H 1.187221 2.059312 2.063018 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 -0.000496 0.000550 0.000097 2 1 0 -0.834980 -0.849384 -0.000161 3 1 0 1.156479 -0.297610 -0.000161 4 1 0 -0.319021 1.144244 -0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 236.6111403 234.7183826 117.8304892 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 7.4340884654 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_bh3c1r3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000001 0.000002 -0.007833 Ang= 0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747694 -0.000027 0.000296 0.664044 Ang= -83.22 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) = -26.4622356731 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 0.000090148 0.002988668 -0.000031811 2 1 0.001578108 0.000129485 0.000027928 3 1 0.000140642 -0.000139025 0.000018831 4 1 -0.001808898 -0.002979128 -0.000014947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988668 RMS 0.001403456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003484405 RMS 0.001449779 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 0.14070 R2 0.03207 0.13191 R3 0.04254 0.03851 0.14826 A1 -0.00077 -0.00830 0.00749 0.12666 A2 -0.00028 -0.00671 0.00681 -0.02560 0.14171 A3 -0.00081 -0.00738 0.00642 -0.02638 -0.01896 D1 -0.00090 -0.00539 0.00504 -0.00103 -0.00007 A3 D1 A3 0.14037 D1 -0.00036 0.04980 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04872 0.10098 0.10419 0.15980 0.16000 Eigenvalues --- 0.21676 RFO step: Lambda=-9.75475887D-05 EMin= 4.87217030D-02 Quartic linear search produced a step of 0.02009. Iteration 1 RMS(Cart)= 0.00894820 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25088 0.00158 -0.00001 0.00611 0.00610 2.25698 R2 2.25780 -0.00019 -0.00004 -0.01024 -0.01027 2.24752 R3 2.24352 0.00348 0.00002 0.02453 0.02455 2.26807 A1 2.09480 -0.00014 0.00000 -0.00100 -0.00101 2.09379 A2 2.09374 0.00016 0.00001 0.00103 0.00104 2.09478 A3 2.09464 -0.00002 0.00001 -0.00003 -0.00003 2.09461 D1 -3.14084 -0.00004 0.00092 -0.00517 -0.00425 3.13809 Item Value Threshold Converged? Maximum Force 0.003484 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.013904 0.001800 NO RMS Displacement 0.008949 0.001200 NO Predicted change in Energy=-4.884000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.237903 1.796751 0.010714 2 1 0 -1.043583 1.797105 0.017899 3 1 0 -2.832307 2.826881 0.017428 4 1 0 -2.838050 0.757411 0.000360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194342 0.000000 3 H 1.189339 2.063970 0.000000 4 H 1.200213 2.073978 2.069548 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 0.000824 0.000735 -0.000452 2 1 0 0.817261 -0.870978 0.000754 3 1 0 0.346762 1.138650 0.000757 4 1 0 -1.168142 -0.271347 0.000751 --------------------------------------------------------------------- Rotational constants (GHZ): 235.5616697 232.9396280 117.1218431 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 7.4117686367 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_bh3c1r3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.722002 0.000000 0.000002 -0.691891 Ang= 87.56 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) = -26.4622367212 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 -0.000144922 -0.004238501 0.000233019 2 1 -0.000001526 -0.000165718 -0.000090835 3 1 -0.001293829 0.002040517 -0.000077180 4 1 0.001440278 0.002363702 -0.000065004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004238501 RMS 0.001622377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002766505 RMS 0.001392887 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= -1.05D-06 DEPred=-4.88D-05 R= 2.15D-02 Trust test= 2.15D-02 RLast= 2.77D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13606 R2 0.02624 0.18707 R3 0.03985 -0.03630 0.22837 A1 -0.00494 -0.00276 -0.00733 0.12502 A2 -0.00234 -0.00676 0.00274 -0.02742 0.14250 A3 -0.00255 -0.00317 -0.00186 -0.02736 -0.01785 D1 -0.00915 -0.01251 -0.00414 0.00059 -0.00758 A3 D1 A3 0.14201 D1 -0.00735 0.04124 ITU= -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03920 0.10367 0.15990 0.16108 0.19551 Eigenvalues --- 0.25479 RFO step: Lambda=-1.11535449D-05 EMin= 3.92026226D-02 Quartic linear search produced a step of -0.49667. Iteration 1 RMS(Cart)= 0.00503663 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25698 0.00000 -0.00303 0.00436 0.00133 2.25831 R2 2.24752 0.00241 0.00510 0.00610 0.01120 2.25873 R3 2.26807 -0.00277 -0.01219 0.00161 -0.01059 2.25749 A1 2.09379 0.00020 0.00050 0.00010 0.00060 2.09439 A2 2.09478 -0.00017 -0.00051 0.00004 -0.00048 2.09430 A3 2.09461 -0.00003 0.00001 -0.00012 -0.00011 2.09450 D1 3.13809 0.00017 0.00211 0.00481 0.00692 -3.13817 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.006258 0.001800 NO RMS Displacement 0.005037 0.001200 NO Predicted change in Energy=-2.855143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.238018 1.794402 0.012484 2 1 0 -1.042982 1.794344 0.017283 3 1 0 -2.835618 2.829542 0.016836 4 1 0 -2.835224 0.759859 -0.000202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195046 0.000000 3 H 1.195266 2.070068 0.000000 4 H 1.194610 2.069443 2.069753 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 -0.000026 0.000064 0.000443 2 1 0 -0.847079 -0.842927 -0.000738 3 1 0 1.153764 -0.312071 -0.000738 4 1 0 -0.306553 1.154678 -0.000738 --------------------------------------------------------------------- Rotational constants (GHZ): 234.1935820 234.0303673 117.0561523 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 7.4095506289 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_bh3c1r3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.717873 0.000000 0.000000 0.696174 Ang= -88.24 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) = -26.4622629742 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 0.000058142 0.000256159 -0.000260842 2 1 -0.000341338 0.000010587 0.000086143 3 1 0.000224681 -0.000388261 0.000085790 4 1 0.000058515 0.000121516 0.000088909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388261 RMS 0.000203258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448269 RMS 0.000228410 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= -2.63D-05 DEPred=-2.86D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 3.0895D-01 5.0899D-02 Trust test= 9.19D-01 RLast= 1.70D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15435 R2 0.05348 0.22382 R3 0.04496 -0.02548 0.22736 A1 -0.00152 0.00308 -0.00668 0.12357 A2 -0.00220 -0.00534 0.00207 -0.02939 0.13980 A3 -0.00143 -0.00017 -0.00243 -0.02898 -0.02028 D1 0.00149 0.00136 0.00097 0.00232 -0.00334 A3 D1 A3 0.13985 D1 -0.00266 0.04848 ITU= 1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04830 0.10372 0.15983 0.16077 0.24907 Eigenvalues --- 0.25359 RFO step: Lambda=-1.46883103D-06 EMin= 4.82950234D-02 Quartic linear search produced a step of -0.08315. Iteration 1 RMS(Cart)= 0.00110762 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25831 -0.00034 -0.00011 -0.00134 -0.00145 2.25686 R2 2.25873 -0.00045 -0.00093 -0.00076 -0.00169 2.25703 R3 2.25749 -0.00014 0.00088 -0.00136 -0.00048 2.25700 A1 2.09439 -0.00001 -0.00005 0.00010 0.00005 2.09444 A2 2.09430 0.00002 0.00004 -0.00002 0.00002 2.09431 A3 2.09450 -0.00001 0.00001 -0.00007 -0.00006 2.09443 D1 -3.13817 -0.00017 -0.00058 -0.00285 -0.00343 3.14159 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000228 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-9.521720D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.195 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.1953 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.1946 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.9997 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9943 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0057 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.1961 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.238018 1.794402 0.012484 2 1 0 -1.042982 1.794344 0.017283 3 1 0 -2.835618 2.829542 0.016836 4 1 0 -2.835224 0.759859 -0.000202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195046 0.000000 3 H 1.195266 2.070068 0.000000 4 H 1.194610 2.069443 2.069753 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 -0.000026 0.000064 0.000443 2 1 0 -0.847079 -0.842927 -0.000738 3 1 0 1.153764 -0.312071 -0.000738 4 1 0 -0.306553 1.154678 -0.000738 --------------------------------------------------------------------- Rotational constants (GHZ): 234.1935820 234.0303673 117.0561523 ********************************************************************** 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 -0.35678 -0.35671 Alpha virt. eigenvalues -- -0.07461 0.18841 0.18848 0.19160 0.40232 Alpha virt. eigenvalues -- 0.40237 0.46355 0.60808 1.09292 1.14205 Alpha virt. eigenvalues -- 1.14227 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849600 0.400973 0.400961 0.401005 2 H 0.400973 0.628169 -0.023309 -0.023340 3 H 0.400961 -0.023309 0.628183 -0.023322 4 H 0.401005 -0.023340 -0.023322 0.628112 Mulliken charges: 1 1 B -0.052539 2 H 0.017507 3 H 0.017487 4 H 0.017544 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= 0.0006 Z= 0.0027 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3163 YY= -9.3161 ZZ= -7.2628 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6844 ZZ= 1.3689 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0542 YYY= 0.0577 ZZZ= 0.0033 XYY= -0.0557 XXY= -0.0556 XXZ= -0.0006 XZZ= -0.0005 YZZ= 0.0008 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5704 YYYY= -23.5593 ZZZZ= -7.4166 XXXY= -0.0005 XXXZ= -0.0006 YYYX= -0.0001 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8548 XXZZ= -5.3527 YYZZ= -5.3504 XXYZ= 0.0006 YYXZ= 0.0006 ZZXY= -0.0001 N-N= 7.409550628896D+00 E-N=-7.495523558162D+01 KE= 2.612234220198D+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,-2.2380184309,1.7944016417,0.012484074|H,-1.04298 18589,1.7943440649,0.0172826425|H,-2.8356184961,2.829542344,0.01683565 29|H,-2.8352237741,0.7598594193,-0.0002016894||Version=EM64W-G09RevD.0 1|State=1-A|HF=-26.462263|RMSD=9.231e-010|RMSF=2.033e-004|Dipole=-0.00 00708,-0.0002611,0.0010566|Quadrupole=-0.5089435,-0.5086885,1.017632,0 .0001403,-0.0076381,-0.0125674|PG=C01 [X(B1H3)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON 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 16:12:38 2015.