Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. 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 11-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mi912\3rdyearlab\MHI_bh3_opt.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.34153 0.7377 0. H 1.15847 0.7377 0. H -0.93153 1.75961 0. H -0.93153 -0.28421 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 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 -0.341530 0.737705 0.000000 2 1 0 1.158470 0.737705 0.000000 3 1 0 -0.931530 1.759615 0.000000 4 1 0 -0.931530 -0.284205 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.180000 2.326457 0.000000 4 H 1.180000 2.326457 2.043820 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.040000 2 1 0 0.000000 0.000000 -1.460000 3 1 0 0.000000 1.021910 0.630000 4 1 0 0.000000 -1.021910 0.630000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914971 170.6299530 99.7435144 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9623136358 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.90D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=887194. 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) = -26.4361003654 A.U. after 10 cycles NFock= 10 Conv=0.89D-09 -V/T= 2.0191 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.75668 -0.51266 -0.36747 -0.32531 Alpha virt. eigenvalues -- -0.07919 0.09569 0.19033 0.19053 0.39215 Alpha virt. eigenvalues -- 0.41947 0.45475 0.65266 1.00256 1.12108 Alpha virt. eigenvalues -- 1.14309 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.878478 0.368552 0.394029 0.394029 2 H 0.368552 0.669549 -0.015675 -0.015675 3 H 0.394029 -0.015675 0.629149 -0.028424 4 H 0.394029 -0.015675 -0.028424 0.629149 Mulliken charges: 1 1 B -0.035088 2 H -0.006752 3 H 0.020920 4 H 0.020920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 37.8086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4037 Tot= 0.4037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5699 YY= -9.4796 ZZ= -9.6827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3408 YY= -0.5688 ZZ= -0.7720 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8416 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5327 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5590 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9603 YYYY= -23.2078 ZZZZ= -29.7513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3815 XXZZ= -6.7235 YYZZ= -9.0735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.962313635811D+00 E-N=-7.386236329266D+01 KE= 2.594142612999D+01 Symmetry A1 KE= 2.446907586702D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.288810620021D-33 Symmetry B2 KE= 1.472350262968D+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 0.069577682 0.000000001 0.000000000 2 1 -0.070049649 -0.000000001 0.000000000 3 1 0.000235984 0.007457745 0.000000000 4 1 0.000235984 -0.007457745 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070049649 RMS 0.028663790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070049649 RMS 0.026829202 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 0.11333 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 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 0.11333 0.16000 0.16000 0.26185 Eigenvalues --- 0.26185 RFO step: Lambda=-3.38718915D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.06910305 RMS(Int)= 0.03722905 Iteration 2 RMS(Cart)= 0.03227621 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07005 0.00000 -0.29850 -0.29850 2.53609 R2 2.22988 0.00634 0.00000 0.01345 0.01345 2.24333 R3 2.22988 0.00634 0.00000 0.01345 0.01345 2.24333 A1 2.09440 -0.00292 0.00000 -0.00946 -0.00946 2.08494 A2 2.09440 -0.00292 0.00000 -0.00946 -0.00946 2.08494 A3 2.09440 0.00585 0.00000 0.01892 0.01892 2.11331 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.070050 0.000450 NO RMS Force 0.026829 0.000300 NO Maximum Displacement 0.229725 0.001800 NO RMS Displacement 0.101023 0.001200 NO Predicted change in Energy=-1.610708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.305137 0.737705 0.000000 2 1 0 1.036905 0.737705 0.000000 3 1 0 -0.888944 1.771347 0.000000 4 1 0 -0.888944 -0.295937 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.342041 0.000000 3 H 1.187117 2.185706 0.000000 4 H 1.187117 2.185706 2.067283 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.021803 2 1 0 0.000000 0.000000 -1.320238 3 1 0 0.000000 1.033642 0.605611 4 1 0 0.000000 -1.033642 0.605611 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6723849 202.1545814 108.6015777 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.1693988484 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.97D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mi912\3rdyearlab\MHI_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=887194. 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) = -26.4545586690 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0168 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 0.049944241 0.000000000 0.000000000 2 1 -0.048530717 0.000000000 0.000000000 3 1 -0.000706762 0.002993011 0.000000000 4 1 -0.000706762 -0.002993011 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049944241 RMS 0.020142354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048530717 RMS 0.018420252 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= -1.85D-02 DEPred=-1.61D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.07169 R2 0.00062 0.26237 R3 0.00062 0.00052 0.26237 A1 0.00241 -0.00065 -0.00065 0.16056 A2 0.00241 -0.00065 -0.00065 0.00056 0.16056 A3 -0.00483 0.00129 0.00129 -0.00112 -0.00112 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16225 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07130 0.16000 0.16370 0.26185 Eigenvalues --- 0.26294 RFO step: Lambda=-2.52989058D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.99855. Iteration 1 RMS(Cart)= 0.06235238 RMS(Int)= 0.04142834 Iteration 2 RMS(Cart)= 0.03587378 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53609 -0.04853 -0.29807 -0.01154 -0.30961 2.22648 R2 2.24333 0.00295 0.01343 -0.00590 0.00753 2.25085 R3 2.24333 0.00295 0.01343 -0.00590 0.00753 2.25085 A1 2.08494 -0.00064 -0.00945 0.01526 0.00581 2.09075 A2 2.08494 -0.00064 -0.00945 0.01526 0.00581 2.09075 A3 2.11331 0.00128 0.01889 -0.03052 -0.01163 2.10168 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.048531 0.000450 NO RMS Force 0.018420 0.000300 NO Maximum Displacement 0.224667 0.001800 NO RMS Displacement 0.098163 0.001200 NO Predicted change in Energy=-1.160960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.260187 0.737705 0.000000 2 1 0 0.918016 0.737705 0.000000 3 1 0 -0.851975 1.771392 0.000000 4 1 0 -0.851975 -0.295982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.178203 0.000000 3 H 1.191101 2.049726 0.000000 4 H 1.191101 2.049726 2.067374 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1),SGV(H2)] New FWG=CS [SG(B1H3)] 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 0.000672 0.000000 2 1 0 0.000000 1.178875 0.000000 3 1 0 1.033687 -0.591116 0.000000 4 1 0 -1.033687 -0.591116 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0930869 234.6518813 118.6706512 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 7.4607584768 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= 5.16D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mi912\3rdyearlab\MHI_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.500000 -0.500000 -0.500000 0.500000 Ang=-120.00 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.4621272781 A.U. after 10 cycles NFock= 10 Conv=0.84D-09 -V/T= 2.0121 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 -0.005644610 0.000000000 0.000000000 2 1 0.008178938 0.000000000 0.000000000 3 1 -0.001267164 0.001080120 0.000000000 4 1 -0.001267164 -0.001080120 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178938 RMS 0.002948183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008178938 RMS 0.003226596 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 DE= -7.57D-03 DEPred=-1.16D-02 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 8.4853D-01 9.3036D-01 Trust test= 6.52D-01 RLast= 3.10D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18398 R2 0.00181 0.26202 R3 0.00181 0.00018 0.26202 A1 0.00647 -0.00078 -0.00078 0.16062 A2 0.00647 -0.00078 -0.00078 0.00062 0.16062 A3 -0.01294 0.00156 0.00156 -0.00124 -0.00124 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16248 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.15492 0.16000 0.19265 0.26185 Eigenvalues --- 0.26233 RFO step: Lambda=-2.87773159D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.10002. Iteration 1 RMS(Cart)= 0.01182716 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.26D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22648 0.00818 0.03097 0.00008 0.03104 2.25752 R2 2.25085 0.00157 -0.00075 0.00676 0.00601 2.25687 R3 2.25085 0.00157 -0.00075 0.00676 0.00601 2.25687 A1 2.09075 0.00042 -0.00058 0.00226 0.00168 2.09243 A2 2.09075 0.00042 -0.00058 0.00226 0.00168 2.09243 A3 2.10168 -0.00084 0.00116 -0.00453 -0.00337 2.09832 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008179 0.000450 NO RMS Force 0.003227 0.000300 NO Maximum Displacement 0.026423 0.001800 NO RMS Displacement 0.011828 0.001200 NO Predicted change in Energy=-1.748793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.262632 0.737705 0.000000 2 1 0 0.931999 0.737705 0.000000 3 1 0 -0.857744 1.773152 0.000000 4 1 0 -0.857744 -0.297743 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194631 0.000000 3 H 1.194282 2.067687 0.000000 4 H 1.194282 2.067687 2.070895 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 -0.000551 0.000000 2 1 0 0.000000 1.194080 0.000000 3 1 0 1.035448 -0.595663 0.000000 4 1 0 -1.035448 -0.595663 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8232521 233.8545624 117.1689531 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 7.4131227545 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: "\\icnas3.cc.ic.ac.uk\mi912\3rdyearlab\MHI_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.4622634953 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000455306 0.000000000 0.000000000 2 1 -0.000083329 0.000000000 0.000000000 3 1 -0.000185989 -0.000107687 0.000000000 4 1 -0.000185989 0.000107687 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455306 RMS 0.000159850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323354 RMS 0.000152962 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.36D-04 DEPred=-1.75D-04 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 1.4270D+00 9.7348D-02 Trust test= 7.79D-01 RLast= 3.24D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26472 R2 0.00268 0.25736 R3 0.00268 -0.00449 0.25736 A1 0.00121 -0.00356 -0.00356 0.15967 A2 0.00121 -0.00356 -0.00356 -0.00033 0.15967 A3 -0.00242 0.00712 0.00712 0.00067 0.00067 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15866 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.15631 0.16000 0.25345 0.26185 Eigenvalues --- 0.26584 RFO step: Lambda=-1.02405762D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00360. Iteration 1 RMS(Cart)= 0.00092200 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25752 -0.00008 -0.00011 -0.00024 -0.00035 2.25718 R2 2.25687 0.00000 -0.00002 0.00011 0.00009 2.25695 R3 2.25687 0.00000 -0.00002 0.00011 0.00009 2.25695 A1 2.09243 0.00016 -0.00001 0.00104 0.00103 2.09346 A2 2.09243 0.00016 -0.00001 0.00104 0.00103 2.09346 A3 2.09832 -0.00032 0.00001 -0.00207 -0.00206 2.09626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-5.138523D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1946 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1943 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8877 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 119.8877 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 120.2247 -DE/DX = -0.0003 ! ! 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 -0.262632 0.737705 0.000000 2 1 0 0.931999 0.737705 0.000000 3 1 0 -0.857744 1.773152 0.000000 4 1 0 -0.857744 -0.297743 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194631 0.000000 3 H 1.194282 2.067687 0.000000 4 H 1.194282 2.067687 2.070895 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 -0.000551 0.000000 2 1 0 0.000000 1.194080 0.000000 3 1 0 1.035448 -0.595663 0.000000 4 1 0 -1.035448 -0.595663 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8232521 233.8545624 117.1689531 ********************************************************************** 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 -- -6.73050 -0.51764 -0.35710 -0.35651 Alpha virt. eigenvalues -- -0.07458 0.18813 0.18901 0.19192 0.40217 Alpha virt. eigenvalues -- 0.40245 0.46361 0.60783 1.09338 1.14206 Alpha virt. eigenvalues -- 1.14305 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849399 0.400994 0.401117 0.401117 2 H 0.400994 0.628336 -0.023438 -0.023438 3 H 0.401117 -0.023438 0.627945 -0.023165 4 H 0.401117 -0.023438 -0.023165 0.627945 Mulliken charges: 1 1 B -0.052627 2 H 0.017545 3 H 0.017541 4 H 0.017541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0020 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3105 YY= -9.3182 ZZ= -7.2606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6807 YY= -0.6885 ZZ= 1.3692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0771 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0784 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0013 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5558 YYYY= -23.5345 ZZZZ= -7.4128 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8506 XXZZ= -5.3504 YYZZ= -5.3445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413122754508D+00 E-N=-7.496369941304D+01 KE= 2.612401046837D+01 Symmetry A' KE= 2.612401046837D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-LAP69|FOpt|RB3LYP|3-21G|B1H3|MI912|11-Nov-2 014|0||# opt b3lyp/3-21g geom=connectivity||BH3 Optimisation||0,1|B,-0 .2626316062,0.737704909,0.|H,0.931998902,0.737704918,0.|H,-0.857743768 ,1.7731524549,0.|H,-0.8577437525,-0.2977426457,0.||Version=EM64W-G09Re vD.01|State=1-A'|HF=-26.4622635|RMSD=3.019e-009|RMSF=1.598e-004|Dipole =-0.0007793,0.,0.|Quadrupole=-0.5118494,-0.5060855,1.0179349,0.,0.,0.| PG=CS [SG(B1H3)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 16:00:31 2014.