Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\js8712\Desktop\3rdyearlab\JS_BH3_OPT_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=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 0. 0.00217 0. H -0.775 -1.34017 0. H 1.54 0.00216 0. H -0.765 1.32718 0. Add virtual bond connecting atoms H4 and B1 Dist= 2.89D+00. Add virtual bond connecting atoms H3 and B1 Dist= 2.91D+00. Add virtual bond connecting atoms H2 and B1 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.55 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.53 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002165 0.000000 2 1 0 -0.775001 -1.340174 0.000000 3 1 0 1.540000 0.002164 0.000000 4 1 0 -0.764999 1.327184 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.550000 0.000000 3 H 1.540000 2.676023 0.000000 4 H 1.530000 2.667377 2.658702 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 0.002165 0.000000 2 1 0 -0.775001 -1.340174 0.000000 3 1 0 1.540000 0.002164 0.000000 4 1 0 -0.764999 1.327184 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224970 139.9085546 70.4788003 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496407262 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.18D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.5169826833 A.U. after 10 cycles NFock= 10 Conv=0.14D-09 -V/T= 2.0353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.86646 -0.46652 -0.32037 -0.31859 Alpha virt. eigenvalues -- -0.08111 0.02023 0.08937 0.09200 0.41476 Alpha virt. eigenvalues -- 0.42477 0.42662 0.54083 0.78193 0.81057 Alpha virt. eigenvalues -- 0.81064 1.20497 1.20754 1.33031 1.33649 Alpha virt. eigenvalues -- 1.34454 2.02431 2.11477 2.12818 2.13284 Alpha virt. eigenvalues -- 2.19987 2.20394 2.46764 2.64726 2.65980 Alpha virt. eigenvalues -- 3.46256 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.818437 0.343987 0.345025 0.346048 2 H 0.343987 0.734111 -0.013834 -0.014043 3 H 0.345025 -0.013834 0.731899 -0.014256 4 H 0.346048 -0.014043 -0.014256 0.729698 Mulliken charges: 1 1 B 0.146502 2 H -0.050222 3 H -0.048834 4 H -0.047447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.2662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0267 Z= 0.0000 Tot= 0.0267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9843 YY= -9.9844 ZZ= -8.0863 XY= -0.0122 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6326 YY= -0.6327 ZZ= 1.2653 XY= -0.0122 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5722 YYY= 0.0749 ZZZ= 0.0000 XYY= -0.5718 XXY= 0.0250 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0301 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8088 YYYY= -34.8096 ZZZZ= -8.5781 XXXY= -0.1292 XXXZ= 0.0000 YYYX= -0.1123 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6031 XXZZ= -7.8452 YYZZ= -7.8453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0468 N-N= 5.749640726230D+00 E-N=-7.133525057357D+01 KE= 2.561301545266D+01 Symmetry A' KE= 2.561301545266D+01 Symmetry A" KE= 2.601474549674D-66 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 0.000027029 -0.000777091 0.000000000 2 1 0.038291791 0.066221271 0.000000000 3 1 -0.075980783 -0.000104474 0.000000000 4 1 0.037661963 -0.065339706 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075980783 RMS 0.037983454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076495198 RMS 0.049731190 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 0.10131 R2 0.00000 0.10358 R3 0.00000 0.00000 0.10591 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.96189453D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.11338571 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.29D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92908 -0.07650 0.00000 -0.17645 -0.17645 2.75262 R2 2.91018 -0.07598 0.00000 -0.17322 -0.17322 2.73696 R3 2.89128 -0.07542 0.00000 -0.16988 -0.16988 2.72140 A1 2.09440 -0.00015 0.00000 -0.00027 -0.00027 2.09413 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09440 0.00015 0.00000 0.00027 0.00027 2.09467 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076495 0.000450 NO RMS Force 0.049731 0.000300 NO Maximum Displacement 0.173203 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.481175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000007 0.001509 0.000000 2 1 0 -0.728195 -1.260028 0.000000 3 1 0 1.448345 0.001249 0.000000 4 1 0 -0.720157 1.248609 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.456624 0.000000 3 H 1.448338 2.515581 0.000000 4 H 1.440102 2.508650 2.501661 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 0.001837 0.000000 2 1 0 -0.725780 -1.261095 0.000000 3 1 0 1.448336 0.004356 0.000000 4 1 0 -0.722555 1.247553 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3888176 158.3466043 79.6805842 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134152509 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.09D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\js8712\Desktop\3rdyearlab\JS_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000959 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.5546974740 A.U. after 9 cycles NFock= 9 Conv=0.32D-09 -V/T= 2.0316 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 0.000024940 -0.001448591 0.000000000 2 1 0.034617503 0.059879419 0.000000000 3 1 -0.068281497 -0.000081932 0.000000000 4 1 0.033639054 -0.058348896 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068281497 RMS 0.034137668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069165846 RMS 0.044693377 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= -3.77D-02 DEPred=-3.48D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08046 R2 -0.02030 0.08386 R3 -0.01973 -0.01910 0.08744 A1 -0.00004 -0.00004 -0.00004 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00004 0.00004 0.00004 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)= 0.13093125 RMS(Int)= 0.09588501 Iteration 2 RMS(Cart)= 0.09585988 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.18D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75262 -0.06917 -0.35291 0.00000 -0.35291 2.39971 R2 2.73696 -0.06828 -0.34643 0.00000 -0.34643 2.39053 R3 2.72140 -0.06735 -0.33976 0.00000 -0.33976 2.38164 A1 2.09413 -0.00013 -0.00053 0.00000 -0.00053 2.09359 A2 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09439 A3 2.09467 0.00013 0.00054 0.00000 0.00054 2.09521 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069166 0.000450 NO RMS Force 0.044693 0.000300 NO Maximum Displacement 0.346406 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.295344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000021 0.000160 0.000000 2 1 0 -0.634626 -1.099748 0.000000 3 1 0 1.265035 -0.000519 0.000000 4 1 0 -0.630430 1.091446 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.269873 0.000000 3 H 1.265014 2.194771 0.000000 4 H 1.260307 2.191199 2.187505 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 0.001163 0.000000 2 1 0 -0.624604 -1.104480 0.000000 3 1 0 1.264968 0.012004 0.000000 4 1 0 -0.640363 1.086662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6901334 208.0903693 104.4435942 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990863909 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.93D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\js8712\Desktop\3rdyearlab\JS_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003594 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.6088850225 A.U. after 10 cycles NFock= 10 Conv=0.14D-09 -V/T= 2.0189 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 -0.000002580 -0.002630653 0.000000000 2 1 0.015470164 0.026776271 0.000000000 3 1 -0.029382996 -0.000020735 0.000000000 4 1 0.013915412 -0.024124883 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029382996 RMS 0.014725897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030924010 RMS 0.019255077 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 0.10322 R2 0.00241 0.10649 R3 0.00288 0.00340 0.10980 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10176 0.10445 0.11330 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.59184032D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.41220. Iteration 1 RMS(Cart)= 0.09386881 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.06D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39971 -0.03092 -0.14547 -0.01522 -0.16069 2.23903 R2 2.39053 -0.02938 -0.14280 0.00018 -0.14262 2.24791 R3 2.38164 -0.02785 -0.14005 0.01455 -0.12549 2.25614 A1 2.09359 -0.00004 -0.00022 0.00008 -0.00014 2.09345 A2 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 A3 2.09521 0.00004 0.00022 -0.00007 0.00015 2.09535 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030924 0.000450 NO RMS Force 0.019255 0.000300 NO Maximum Displacement 0.142729 0.001800 NO RMS Displacement 0.093869 0.001200 NO Predicted change in Energy=-9.200234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000039 -0.003844 0.000000 2 1 0 -0.592144 -1.030129 0.000000 3 1 0 1.189506 -0.004598 0.000000 4 1 0 -0.597323 1.029909 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.184841 0.000000 3 H 1.189545 2.055721 0.000000 4 H 1.193898 2.060044 2.064694 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 -0.567984 -1.040668 0.000000 3 1 0 1.189238 0.026177 0.000000 4 1 0 -0.621254 1.018688 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.4929366 235.1154872 118.1491160 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4441637668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.58D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\js8712\Desktop\3rdyearlab\JS_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007120 Ang= -0.82 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.6152933379 A.U. after 9 cycles NFock= 9 Conv=0.17D-09 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000104058 0.003512980 0.000000000 2 1 -0.001885475 -0.003102789 0.000000000 3 1 0.001347244 0.000168203 0.000000000 4 1 0.000434173 -0.000578394 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512980 RMS 0.001524811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629806 RMS 0.001491791 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= -6.41D-03 DEPred=-9.20D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4644D-01 Trust test= 6.97D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14945 R2 0.04196 0.14022 R3 0.03630 0.03179 0.13359 A1 0.00054 0.00048 0.00042 0.16000 A2 0.00001 0.00001 0.00001 0.00000 0.16000 A3 -0.00055 -0.00049 -0.00043 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10254 0.10524 0.15998 0.16000 Eigenvalues --- 0.21551 RFO step: Lambda=-7.67009970D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04326. Iteration 1 RMS(Cart)= 0.00926838 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23903 0.00363 0.00695 0.01796 0.02492 2.26394 R2 2.24791 0.00135 0.00617 -0.00248 0.00369 2.25161 R3 2.25614 -0.00072 0.00543 -0.02009 -0.01466 2.24148 A1 2.09345 0.00019 0.00001 0.00111 0.00112 2.09457 A2 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 A3 2.09535 -0.00019 -0.00001 -0.00113 -0.00114 2.09421 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003630 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.013233 0.001800 NO RMS Displacement 0.009269 0.001200 NO Predicted change in Energy=-5.556493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000145 0.000355 0.000000 2 1 0 -0.598928 -1.037131 0.000000 3 1 0 1.191643 0.000496 0.000000 4 1 0 -0.592861 1.027619 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.198026 0.000000 3 H 1.191499 2.069497 0.000000 4 H 1.186139 2.064759 2.058989 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 0.001262 0.000000 2 1 0 -0.538544 -1.068895 0.000000 3 1 0 1.189527 0.069783 0.000000 4 1 0 -0.650982 0.992800 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7161426 233.9452334 117.6612657 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4288480058 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\js8712\Desktop\3rdyearlab\JS_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.000000 0.000000 -0.017036 Ang= -1.95 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6152917658 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0112 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 -0.000220219 -0.004640984 0.000000000 2 1 0.001374330 0.002254675 0.000000000 3 1 0.000394752 -0.000140822 0.000000000 4 1 -0.001548863 0.002527131 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640984 RMS 0.001768252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962986 RMS 0.001509681 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.57D-06 DEPred=-5.56D-05 R=-2.83D-02 Trust test=-2.83D-02 RLast= 2.92D-02 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22243 R2 0.03363 0.13259 R3 -0.04046 0.02556 0.18814 A1 0.00433 -0.00003 -0.00370 0.16020 A2 0.00032 0.00003 -0.00021 0.00002 0.16000 A3 -0.00464 0.00000 0.00391 -0.00022 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16023 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 -0.50895. Iteration 1 RMS(Cart)= 0.00471773 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.77D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26394 -0.00264 -0.01268 0.00000 -0.01268 2.25126 R2 2.25161 0.00039 -0.00188 0.00000 -0.00188 2.24973 R3 2.24148 0.00296 0.00746 0.00000 0.00746 2.24894 A1 2.09457 -0.00015 -0.00057 0.00000 -0.00057 2.09400 A2 2.09440 -0.00001 -0.00001 0.00000 -0.00001 2.09439 A3 2.09421 0.00016 0.00058 0.00000 0.00058 2.09479 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002963 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.006734 0.001800 NO RMS Displacement 0.004718 0.001200 NO Predicted change in Energy=-2.567512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000051 -0.001782 0.000000 2 1 0 -0.595474 -1.033568 0.000000 3 1 0 1.190555 -0.002096 0.000000 4 1 0 -0.595132 1.028785 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191316 0.000000 3 H 1.190504 2.062483 0.000000 4 H 1.190088 2.062353 2.061891 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 0.000194 0.000000 2 1 0 -0.455044 -1.100792 0.000000 3 1 0 1.180260 0.156036 0.000000 4 1 0 -0.725216 0.943788 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9033184 235.7389883 117.9105624 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4365476577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.59D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\js8712\Desktop\3rdyearlab\JS_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998537 0.000000 0.000000 -0.054073 Ang= -6.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999313 0.000000 0.000000 -0.037054 Ang= -4.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153193390 A.U. after 5 cycles NFock= 5 Conv=0.52D-09 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000089902 -0.000520040 0.000000000 2 1 -0.000258422 -0.000427499 0.000000000 3 1 0.000878456 0.000016431 0.000000000 4 1 -0.000530131 0.000931107 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931107 RMS 0.000451665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071427 RMS 0.000556748 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 0.23038 R2 0.03997 0.14291 R3 -0.03251 0.03884 0.20256 A1 0.00461 0.00022 -0.00324 0.16017 A2 0.00024 -0.00002 -0.00023 0.00001 0.16000 A3 -0.00485 -0.00021 0.00347 -0.00019 -0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16020 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10368 0.15964 0.16000 0.21835 Eigenvalues --- 0.25456 RFO step: Lambda=-9.95011106D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00250166 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.62D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25126 0.00050 0.00000 0.00210 0.00210 2.25336 R2 2.24973 0.00088 0.00000 0.00425 0.00425 2.25398 R3 2.24894 0.00107 0.00000 0.00482 0.00482 2.25376 A1 2.09400 0.00002 0.00000 0.00016 0.00016 2.09416 A2 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A3 2.09479 -0.00002 0.00000 -0.00014 -0.00014 2.09465 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.004058 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-4.975057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000050 -0.002137 0.000000 2 1 0 -0.596190 -1.034854 0.000000 3 1 0 1.192702 -0.002333 0.000000 4 1 0 -0.596462 1.030663 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192429 0.000000 3 H 1.192753 2.065487 0.000000 4 H 1.192637 2.065517 2.065960 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 0.000029 0.000000 2 1 0 -1.192377 0.011138 0.000000 3 1 0 0.586481 -1.038575 0.000000 4 1 0 0.605896 1.027294 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122781 234.9730213 117.5213145 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242610656 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\js8712\Desktop\3rdyearlab\JS_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.828672 0.000000 0.000000 0.559735 Ang= 68.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153234989 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000097598 0.000059021 0.000000000 2 1 0.000017770 0.000044700 0.000000000 3 1 -0.000203079 0.000020743 0.000000000 4 1 0.000087710 -0.000124464 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203079 RMS 0.000081741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203082 RMS 0.000098293 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= -4.16D-06 DEPred=-4.98D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 6.2768D-01 2.0286D-02 Trust test= 8.36D-01 RLast= 6.76D-03 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22581 R2 0.04850 0.16655 R3 -0.02800 0.05657 0.21658 A1 0.00258 -0.00165 -0.00501 0.16003 A2 -0.00012 -0.00052 -0.00068 0.00001 0.16000 A3 -0.00246 0.00217 0.00569 -0.00004 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16006 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10402 0.15924 0.16000 0.25021 Eigenvalues --- 0.25555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.37681127D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85506 0.14494 Iteration 1 RMS(Cart)= 0.00041479 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25336 -0.00005 -0.00030 0.00027 -0.00004 2.25333 R2 2.25398 -0.00020 -0.00062 -0.00045 -0.00106 2.25291 R3 2.25376 -0.00015 -0.00070 0.00028 -0.00042 2.25334 A1 2.09416 0.00002 -0.00002 0.00013 0.00011 2.09426 A2 2.09438 0.00001 0.00000 0.00002 0.00003 2.09440 A3 2.09465 -0.00003 0.00002 -0.00015 -0.00013 2.09452 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.436182D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1928 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1926 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 119.9864 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.999 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0146 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000050 -0.002137 0.000000 2 1 0 -0.596190 -1.034854 0.000000 3 1 0 1.192702 -0.002333 0.000000 4 1 0 -0.596462 1.030663 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192429 0.000000 3 H 1.192753 2.065487 0.000000 4 H 1.192637 2.065517 2.065960 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 0.000029 0.000000 2 1 0 -1.192377 0.011138 0.000000 3 1 0 0.586481 -1.038575 0.000000 4 1 0 0.605896 1.027294 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122781 234.9730213 117.5213145 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16827 0.17921 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44411 0.47392 0.90313 0.90320 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62052 2.00619 2.21177 2.39200 2.39212 Alpha virt. eigenvalues -- 2.55150 2.55181 3.00121 3.24405 3.24443 Alpha virt. eigenvalues -- 3.46291 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673107 0.410782 0.410750 0.410764 2 H 0.410782 0.671570 -0.025424 -0.025418 3 H 0.410750 -0.025424 0.671623 -0.025396 4 H 0.410764 -0.025418 -0.025396 0.671584 Mulliken charges: 1 1 B 0.094597 2 H -0.031510 3 H -0.031554 4 H -0.031534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8351 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= -9.0182 YY= -9.0179 ZZ= -6.9784 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1147 YYY= -0.0028 ZZZ= 0.0000 XYY= 0.1134 XXY= 0.0033 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5396 YYYY= -22.5467 ZZZZ= -6.6241 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5144 XXZZ= -5.0918 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.424261065625D+00 E-N=-7.542057862659D+01 KE= 2.631707522539D+01 Symmetry A' KE= 2.631707522540D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RB3LYP|6-31G(d,p)|B1H3|JS8712|08-D ec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integ ral=grid=ultrafine||BH3_optimisation||0,1|B,-0.0000501663,-0.002136911 1,0.|H,-0.5961899926,-1.0348540073,0.|H,1.1927023502,-0.0023331327,0.| H,-0.5964621913,1.0306630511,0.||Version=EM64W-G09RevD.01|State=1-A'|H F=-26.6153235|RMSD=1.945e-010|RMSF=8.174e-005|Dipole=-0.000108,-0.0000 424,0.|Quadrupole=-0.505518,-0.5053984,1.0109164,-0.000163,0.,0.|PG=CS [SG(B1H3)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 08 14:55:01 2014.