Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6956. 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 13-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\KN_bh3_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 -1.567 -0.4489 0. H -0.037 -0.4489 0. H -2.342 0.8934 0. H -2.337 -1.7826 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) 120.0007 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9996 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9997 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.567000 -0.448900 0.000000 2 1 0 -0.037000 -0.448900 0.000000 3 1 0 -2.342000 0.893400 0.000000 4 1 0 -2.337000 -1.782600 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.549966 2.667357 0.000000 4 H 1.540018 2.658713 2.676005 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002161 0.000000 2 1 0 -0.760998 1.329483 0.000000 3 1 0 -0.779013 -1.337813 0.000000 4 1 0 1.540011 -0.002476 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0216523 139.9112990 70.4792887 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 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 5.7496598958 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= 1.08D-01 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.3665632798 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.32554 -0.32375 Alpha virt. eigenvalues -- -0.08925 0.02692 0.09378 0.09662 0.43424 Alpha virt. eigenvalues -- 0.43906 0.44101 0.72736 0.95623 1.00599 Alpha virt. eigenvalues -- 1.00709 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999939 0.343086 0.341602 0.342352 2 H 0.343086 0.669140 -0.010925 -0.011128 3 H 0.341602 -0.010925 0.671890 -0.010725 4 H 0.342352 -0.011128 -0.010725 0.670504 Mulliken charges: 1 1 B -0.026981 2 H 0.009827 3 H 0.008157 4 H 0.008996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.8427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0219 Z= 0.0000 Tot= 0.0219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1898 YY= -10.1897 ZZ= -8.4512 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5796 YY= -0.5795 ZZ= 1.1591 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7215 YYY= 0.0495 ZZZ= 0.0000 XYY= -0.7215 XXY= 0.0078 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0268 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9972 YYYY= -34.9943 ZZZZ= -9.5221 XXXY= -0.1134 XXXZ= 0.0000 YYYX= -0.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6650 XXZZ= -8.0492 YYZZ= -8.0485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0438 N-N= 5.749659895820D+00 E-N=-7.093525537708D+01 KE= 2.543805523308D+01 Symmetry A' KE= 2.543805523308D+01 Symmetry A" KE= 0.000000000000D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000651962 0.000344904 0.000000000 2 1 -0.072906773 0.000050141 0.000000000 3 1 0.036923177 -0.064045761 0.000000000 4 1 0.036635558 0.063650716 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072906773 RMS 0.036713647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073926844 RMS 0.048068678 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 0.10132 R3 0.00000 0.00000 0.10357 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10132 0.10357 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55349312D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.11338561 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07291 0.00000 -0.16986 -0.16986 2.72142 R2 2.92901 -0.07393 0.00000 -0.17647 -0.17647 2.75254 R3 2.91021 -0.07344 0.00000 -0.17322 -0.17322 2.73699 A1 2.09441 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09439 0.00014 0.00000 0.00026 0.00026 2.09465 A3 2.09439 -0.00014 0.00000 -0.00026 -0.00026 2.09413 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073927 0.000450 NO RMS Force 0.048069 0.000300 NO Maximum Displacement 0.170958 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.349212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.567578 -0.448576 0.000000 2 1 0 -0.127467 -0.448449 0.000000 3 1 0 -2.295992 0.812792 0.000000 4 1 0 -2.291962 -1.702767 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440112 0.000000 3 H 1.456584 2.508632 0.000000 4 H 1.448354 2.501670 2.515563 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001830 0.000000 2 1 0 -0.718587 1.249850 0.000000 3 1 0 -0.729765 -1.258757 0.000000 4 1 0 1.448352 -0.000242 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3879313 158.3497529 79.6811627 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 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 6.1134363805 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= 9.23D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\KN_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000876 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") 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 symmetry-blocked form, NReq=889359. 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) = -26.4031289821 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0326 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001196850 0.000657773 0.000000000 2 1 -0.065558995 0.000042045 0.000000000 3 1 0.033604945 -0.058282546 0.000000000 4 1 0.033150900 0.057582727 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065558995 RMS 0.033217401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067276634 RMS 0.043488756 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 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08603 R2 -0.02107 0.07919 R3 -0.02048 -0.02162 0.08251 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00005 0.00005 0.00005 0.00000 0.16000 A3 -0.00005 -0.00005 -0.00005 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093121 RMS(Int)= 0.09588535 Iteration 2 RMS(Cart)= 0.09586004 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.97D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72142 -0.06556 -0.33973 0.00000 -0.33973 2.38169 R2 2.75254 -0.06728 -0.35293 0.00000 -0.35293 2.39961 R3 2.73699 -0.06644 -0.34644 0.00000 -0.34644 2.39055 A1 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09440 A2 2.09465 0.00013 0.00052 0.00000 0.00052 2.09517 A3 2.09413 -0.00013 -0.00051 0.00000 -0.00051 2.09362 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.067277 0.000450 NO RMS Force 0.043489 0.000300 NO Maximum Displacement 0.341973 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.176786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.568766 -0.447910 0.000000 2 1 0 -0.308431 -0.447578 0.000000 3 1 0 -2.203967 0.651618 0.000000 4 1 0 -2.201836 -1.543131 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260335 0.000000 3 H 1.269820 2.191184 0.000000 4 H 1.265025 2.187514 2.194750 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001149 0.000000 2 1 0 -0.636225 1.089111 0.000000 3 1 0 -0.628786 -1.102060 0.000000 4 1 0 1.265010 0.007204 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6885330 208.0952718 104.4444322 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 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 6.9991129965 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= 6.29D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\KN_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003280 Ang= -0.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") 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 symmetry-blocked form, NReq=889359. 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) = -26.4561406453 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0201 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.002266220 0.001301023 0.000000000 2 1 -0.027164820 0.000016828 0.000000000 3 1 0.015106014 -0.026191898 0.000000000 4 1 0.014325025 0.024874047 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027164820 RMS 0.014384274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030235852 RMS 0.018807530 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 0.10879 R2 0.00177 0.10202 R3 0.00234 0.00125 0.10537 A1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10145 0.10422 0.11052 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.62905523D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40169. Iteration 1 RMS(Cart)= 0.09150799 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38169 -0.02716 -0.13646 0.01463 -0.12184 2.25985 R2 2.39961 -0.03024 -0.14177 -0.01527 -0.15703 2.24258 R3 2.39055 -0.02870 -0.13916 0.00010 -0.13906 2.25149 A1 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A2 2.09517 0.00006 0.00021 0.00004 0.00025 2.09541 A3 2.09362 -0.00005 -0.00021 -0.00003 -0.00024 2.09338 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030236 0.000450 NO RMS Force 0.018808 0.000300 NO Maximum Displacement 0.132229 0.001800 NO RMS Displacement 0.091508 0.001200 NO Predicted change in Energy=-8.864386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.572185 -0.445882 0.000000 2 1 0 -0.376324 -0.445465 0.000000 3 1 0 -2.165895 0.581646 0.000000 4 1 0 -2.168596 -1.477299 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195862 0.000000 3 H 1.186721 2.063377 0.000000 4 H 1.191438 2.068071 2.058946 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000839 0.000000 2 1 0 -0.619044 1.022328 0.000000 3 1 0 -0.572168 -1.040516 0.000000 4 1 0 1.191212 0.022382 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7493981 234.3435478 117.7701648 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 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 7.4322175794 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= 5.22D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\KN_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007433 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") 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 symmetry-blocked form, NReq=889359. 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) = -26.4622320415 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.003052254 -0.001869894 0.000000000 2 1 -0.000712560 -0.000094181 0.000000000 3 1 -0.001791349 0.003282108 0.000000000 4 1 -0.000548346 -0.001318033 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282108 RMS 0.001563874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003738032 RMS 0.001538603 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= -6.09D-03 DEPred=-8.86D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2772D-01 Trust test= 6.87D-01 RLast= 2.43D-01 DXMaxT set to 7.28D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13354 R2 0.03657 0.15030 R3 0.03192 0.04254 0.14059 A1 0.00001 0.00001 0.00001 0.16000 A2 -0.00046 -0.00061 -0.00053 0.00000 0.16001 A3 0.00046 0.00060 0.00053 0.00000 -0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10255 0.10526 0.15998 0.16000 Eigenvalues --- 0.21665 RFO step: Lambda=-7.96114572D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04588. Iteration 1 RMS(Cart)= 0.00948504 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.79D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25985 -0.00071 0.00559 -0.02055 -0.01496 2.24489 R2 2.24258 0.00374 0.00720 0.01819 0.02540 2.26797 R3 2.25149 0.00142 0.00638 -0.00250 0.00388 2.25538 A1 2.09439 0.00000 0.00000 0.00002 0.00002 2.09440 A2 2.09541 -0.00021 -0.00001 -0.00123 -0.00124 2.09417 A3 2.09338 0.00021 0.00001 0.00121 0.00122 2.09461 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.018144 0.001800 NO RMS Displacement 0.009486 0.001200 NO Predicted change in Energy=-5.841749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.568585 -0.448159 0.000000 2 1 0 -0.380639 -0.448242 0.000000 3 1 0 -2.168601 0.591248 0.000000 4 1 0 -2.165175 -1.481846 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.187946 0.000000 3 H 1.200160 2.068174 0.000000 4 H 1.193494 2.062257 2.073096 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001292 0.000000 2 1 0 -0.648047 0.996907 0.000000 3 1 0 -0.543730 -1.068635 0.000000 4 1 0 1.191778 0.065270 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9733449 233.1297507 117.2714646 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 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 7.4165410104 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= 5.26D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\KN_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.000000 0.000000 -0.016659 Ang= -1.91 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.4622298108 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.004059330 0.002582636 0.000000000 2 1 0.003100784 0.000089345 0.000000000 3 1 0.001301908 -0.002401095 0.000000000 4 1 -0.000343362 -0.000270885 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004059330 RMS 0.001835359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100778 RMS 0.001572162 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= 2.23D-06 DEPred=-5.84D-05 R=-3.82D-02 Trust test=-3.82D-02 RLast= 2.98D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18945 R2 -0.04199 0.22423 R3 0.02511 0.03424 0.13266 A1 -0.00022 0.00034 0.00004 0.16000 A2 0.00440 -0.00524 -0.00005 -0.00002 0.16030 A3 -0.00418 0.00490 0.00001 0.00002 -0.00028 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16026 D1 0.00000 0.00230 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51148. Iteration 1 RMS(Cart)= 0.00485206 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.67D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24489 0.00310 0.00765 0.00000 0.00765 2.25254 R2 2.26797 -0.00273 -0.01299 0.00000 -0.01299 2.25498 R3 2.25538 0.00041 -0.00199 0.00000 -0.00199 2.25339 A1 2.09440 -0.00001 -0.00001 0.00000 -0.00001 2.09439 A2 2.09417 0.00019 0.00063 0.00000 0.00063 2.09481 A3 2.09461 -0.00018 -0.00063 0.00000 -0.00063 2.09398 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003101 0.000450 NO RMS Force 0.001572 0.000300 NO Maximum Displacement 0.009281 0.001800 NO RMS Displacement 0.004852 0.001200 NO Predicted change in Energy=-2.679617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.570426 -0.446994 0.000000 2 1 0 -0.378432 -0.446822 0.000000 3 1 0 -2.167218 0.586336 0.000000 4 1 0 -2.166924 -1.479520 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191995 0.000000 3 H 1.193286 2.065713 0.000000 4 H 1.192442 2.065229 2.065856 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000203 0.000000 2 1 0 -0.718066 0.951639 0.000000 3 1 0 -0.465440 -1.098568 0.000000 4 1 0 1.183506 0.145915 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1415657 234.9687843 117.5275716 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 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 7.4244605146 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= 5.24D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\KN_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998684 0.000000 0.000000 -0.051283 Ang= -5.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 0.000000 0.000000 -0.034639 Ang= -3.97 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.4622592748 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0127 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000430582 0.000353119 0.000000000 2 1 0.001130790 -0.000005250 0.000000000 3 1 -0.000252654 0.000457430 0.000000000 4 1 -0.000447554 -0.000805300 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130790 RMS 0.000475280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130789 RMS 0.000585644 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20451 R2 -0.03370 0.23256 R3 0.03893 0.04083 0.14334 A1 -0.00025 0.00025 -0.00002 0.16000 A2 0.00396 -0.00543 -0.00023 -0.00002 0.16026 A3 -0.00371 0.00518 0.00025 0.00002 -0.00024 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16023 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10367 0.15958 0.16000 0.21968 Eigenvalues --- 0.25797 RFO step: Lambda=-1.09455451D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.00261621 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.41D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25254 0.00113 0.00000 0.00505 0.00505 2.25760 R2 2.25498 0.00052 0.00000 0.00220 0.00219 2.25718 R3 2.25339 0.00092 0.00000 0.00443 0.00443 2.25782 A1 2.09439 0.00000 0.00000 -0.00002 -0.00002 2.09438 A2 2.09481 -0.00002 0.00000 -0.00014 -0.00014 2.09467 A3 2.09398 0.00002 0.00000 0.00016 0.00016 2.09414 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.004541 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-5.472774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.570697 -0.446720 0.000000 2 1 0 -0.376029 -0.446597 0.000000 3 1 0 -2.168009 0.587651 0.000000 4 1 0 -2.168265 -1.481334 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194669 0.000000 3 H 1.194447 2.069025 0.000000 4 H 1.194786 2.069490 2.068985 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000030 0.000000 2 1 0 0.590994 1.038279 0.000000 3 1 0 -1.194425 -0.007256 0.000000 4 1 0 0.603432 -1.031174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3189423 234.1719302 117.1227066 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 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 7.4116596072 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= 5.27D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\KN_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.835378 0.000000 0.000000 0.549676 Ang= 66.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.4622637134 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000004614 -0.000121096 0.000000000 2 1 -0.000164068 -0.000014610 0.000000000 3 1 0.000032083 -0.000040575 0.000000000 4 1 0.000127371 0.000176281 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176281 RMS 0.000087460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216353 RMS 0.000105313 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -4.44D-06 DEPred=-5.47D-06 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 6.1193D-01 2.1214D-02 Trust test= 8.11D-01 RLast= 7.07D-03 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21915 R2 -0.02900 0.22787 R3 0.05710 0.04950 0.16732 A1 -0.00071 -0.00010 -0.00052 0.16001 A2 0.00624 -0.00301 0.00219 -0.00002 0.16012 A3 -0.00553 0.00311 -0.00167 0.00002 -0.00010 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16008 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10400 0.15919 0.16000 0.25364 Eigenvalues --- 0.25773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.57204584D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85260 0.14740 Iteration 1 RMS(Cart)= 0.00044001 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25760 -0.00016 -0.00074 0.00029 -0.00045 2.25714 R2 2.25718 -0.00005 -0.00032 0.00028 -0.00004 2.25714 R3 2.25782 -0.00022 -0.00065 -0.00047 -0.00112 2.25670 A1 2.09438 0.00001 0.00000 0.00003 0.00003 2.09441 A2 2.09467 -0.00003 0.00002 -0.00016 -0.00014 2.09453 A3 2.09414 0.00002 -0.00002 0.00014 0.00011 2.09425 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-1.630680D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1944 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1948 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 119.999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0156 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9854 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.570697 -0.446720 0.000000 2 1 0 -0.376029 -0.446597 0.000000 3 1 0 -2.168009 0.587651 0.000000 4 1 0 -2.168265 -1.481334 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194669 0.000000 3 H 1.194447 2.069025 0.000000 4 H 1.194786 2.069490 2.068985 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000030 0.000000 2 1 0 0.590994 1.038279 0.000000 3 1 0 -1.194425 -0.007256 0.000000 4 1 0 0.603432 -1.031174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3189423 234.1719302 117.1227066 ********************************************************************** 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 -- -6.73057 -0.51760 -0.35680 -0.35676 Alpha virt. eigenvalues -- -0.07460 0.18850 0.18855 0.19177 0.40231 Alpha virt. eigenvalues -- 0.40233 0.46358 0.60793 1.09319 1.14235 Alpha virt. eigenvalues -- 1.14244 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849479 0.401038 0.401045 0.401026 2 H 0.401038 0.628098 -0.023344 -0.023317 3 H 0.401045 -0.023344 0.628104 -0.023351 4 H 0.401026 -0.023317 -0.023351 0.628125 Mulliken charges: 1 1 B -0.052589 2 H 0.017525 3 H 0.017547 4 H 0.017516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3153 YY= -9.3149 ZZ= -7.2615 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6843 ZZ= 1.3691 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0793 YYY= 0.0017 ZZZ= 0.0000 XYY= 0.0780 XXY= -0.0013 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5506 YYYY= -23.5578 ZZZZ= -7.4144 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8514 XXZZ= -5.3484 YYZZ= -5.3499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.411659607172D+00 E-N=-7.496023416427D+01 KE= 2.612332742798D+01 Symmetry A' KE= 2.612332742798D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|3-21G|B1H3|KN812|13-Oct-201 4|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||BH3 Optimisation||0,1|B,-1.5706972302,-0.4467199551,0.|H,-0.3760286497,-0. 4465968463,0.|H,-2.1680094623,0.587650779,0.|H,-2.1682646578,-1.481333 9777,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.4622637|RMSD=8.498 e-009|RMSF=8.746e-005|Dipole=0.0000164,0.0001082,0.|Quadrupole=-0.5087 617,-0.5091058,1.0178676,0.0000598,0.,0.|PG=CS [SG(B1H3)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 13 13:59:56 2014.