Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Inorganic Com Lab/Gau-613.inp" -scrdir="/Users/lx1311/Desktop/Inorganic Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 638. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 11-Nov-2013 ****************************************** %chk=BH3_D1_opt.chk ----------------------------------- # 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 -3.82919 -0.51686 0. H -2.29919 -0.51686 0. H -4.57919 0.78218 0. H -4.59919 -1.85054 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) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 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 -3.829192 -0.516859 0.000000 2 1 0 -2.299192 -0.516859 0.000000 3 1 0 -4.579192 0.782179 0.000000 4 1 0 -4.599192 -1.850539 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.500000 2.624100 0.000000 4 H 1.540000 2.658703 2.632793 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 0.004507 0.000000 2 1 0 1.469976 -0.419839 0.000000 3 1 0 -0.360288 1.460595 0.000000 4 1 0 -1.109688 -1.063291 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3501881 141.8141824 72.0232423 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 5.8130600686 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= 1.05D-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=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 (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=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) = -26.3734195815 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0359 ********************************************************************** 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 -- -6.81752 -0.47340 -0.32796 -0.32423 Alpha virt. eigenvalues -- -0.08861 0.03361 0.09675 0.10302 0.43544 Alpha virt. eigenvalues -- 0.43590 0.44020 0.72430 0.95775 1.00815 Alpha virt. eigenvalues -- 1.01091 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.991716 0.344819 0.346967 0.344062 2 H 0.344819 0.669164 -0.011738 -0.010899 3 H 0.346967 -0.011738 0.665187 -0.011520 4 H 0.344062 -0.010899 -0.011520 0.670550 Mulliken charges: 1 1 B -0.027564 2 H 0.008654 3 H 0.011103 4 H 0.007807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.2168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0455 Z= 0.0000 Tot= 0.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1701 YY= -10.1505 ZZ= -8.4011 XY= -0.0087 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5962 YY= -0.5766 ZZ= 1.1728 XY= -0.0087 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4526 YYY= 0.6000 ZZZ= 0.0000 XYY= -0.4526 XXY= -0.4775 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0566 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7570 YYYY= -34.1454 ZZZZ= -9.4320 XXXY= -0.1561 XXXZ= 0.0000 YYYX= -0.1165 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4539 XXZZ= -7.9774 YYZZ= -7.8425 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0601 N-N= 5.813060068587D+00 E-N=-7.108999074143D+01 KE= 2.546003119792D+01 Symmetry A' KE= 2.546003119792D+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 0.000600278 -0.001802835 0.000000000 2 1 -0.072927572 -0.000202492 0.000000000 3 1 0.035467199 -0.061541482 0.000000000 4 1 0.036860095 0.063546809 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072927572 RMS 0.036244795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073463200 RMS 0.047450320 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 0.11333 R3 0.00000 0.00000 0.10358 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10358 0.10591 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.28459002D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.11336925 RMS(Int)= 0.00001971 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07293 0.00000 -0.17561 -0.17561 2.71567 R2 2.83459 -0.07103 0.00000 -0.16457 -0.16457 2.67002 R3 2.91018 -0.07346 0.00000 -0.17911 -0.17911 2.73107 A1 2.09440 0.00025 0.00000 0.00046 0.00046 2.09486 A2 2.09440 -0.00034 0.00000 -0.00063 -0.00063 2.09376 A3 2.09440 0.00009 0.00000 0.00017 0.00017 2.09457 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073463 0.000450 NO RMS Force 0.047450 0.000300 NO Maximum Displacement 0.174767 0.001800 NO RMS Displacement 0.113369 0.001200 NO Predicted change in Energy=-3.282502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.828748 -0.518328 0.000000 2 1 0 -2.391675 -0.518854 0.000000 3 1 0 -4.535324 0.705224 0.000000 4 1 0 -4.551022 -1.770120 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.437073 0.000000 3 H 1.412915 2.468521 0.000000 4 H 1.445221 2.495685 2.475393 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 0.003740 0.000000 2 1 0 1.381588 -0.391726 0.000000 3 1 0 -0.343090 1.374367 0.000000 4 1 0 -1.038498 -1.001340 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.2432921 160.9570904 81.5360157 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 6.1847723801 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= 8.94D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "BH3_D1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001308 Ang= -0.15 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) = -26.4092491649 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 2.0317 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 0.000972424 -0.003091828 0.000000000 2 1 -0.065156132 -0.000162221 0.000000000 3 1 0.031057831 -0.053883187 0.000000000 4 1 0.033125877 0.057137236 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065156132 RMS 0.032256559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066045204 RMS 0.042216118 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= -3.58D-02 DEPred=-3.28D-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 0.08465 R2 -0.01936 0.09614 R3 -0.02182 -0.02002 0.08121 A1 0.00008 0.00007 0.00008 0.16000 A2 -0.00011 -0.00010 -0.00011 0.00000 0.16000 A3 0.00003 0.00003 0.00003 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)= 0.13093300 RMS(Int)= 0.09604554 Iteration 2 RMS(Cart)= 0.09591201 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.22D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71567 -0.06516 -0.35121 0.00000 -0.35121 2.36446 R2 2.67002 -0.06219 -0.32913 0.00000 -0.32913 2.34089 R3 2.73107 -0.06605 -0.35821 0.00000 -0.35821 2.37286 A1 2.09486 0.00021 0.00093 0.00000 0.00093 2.09578 A2 2.09376 -0.00029 -0.00127 0.00000 -0.00127 2.09249 A3 2.09457 0.00008 0.00034 0.00000 0.00034 2.09491 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.066045 0.000450 NO RMS Force 0.042216 0.000300 NO Maximum Displacement 0.349494 0.001800 NO RMS Displacement 0.226735 0.001200 NO Predicted change in Energy=-5.871715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.827837 -0.521342 0.000000 2 1 0 -2.576619 -0.522716 0.000000 3 1 0 -4.447522 0.551262 0.000000 4 1 0 -4.454791 -1.609283 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.251219 0.000000 3 H 1.238745 2.157245 0.000000 4 H 1.255662 2.169829 2.160557 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 0.002166 0.000000 2 1 0 1.206367 -0.329837 0.000000 3 1 0 -0.314179 1.200407 0.000000 4 1 0 -0.892188 -0.881398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 215.9507332 212.9663640 107.2240831 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 7.0918609715 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= 6.04D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "BH3_D1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005479 Ang= -0.63 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) = -26.4585247360 A.U. after 10 cycles NFock= 10 Conv=0.83D-09 -V/T= 2.0185 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 0.001478039 -0.005170110 0.000000000 2 1 -0.023874901 -0.000039895 0.000000000 3 1 0.009671471 -0.016776028 0.000000000 4 1 0.012725390 0.021986034 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023874901 RMS 0.011616155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025403128 RMS 0.015072739 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 0.10958 R2 0.00506 0.11982 R3 0.00316 0.00451 0.10622 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00001 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 0.10416 0.10789 0.12357 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.67897953D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.30705. Iteration 1 RMS(Cart)= 0.07124881 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36446 -0.02387 -0.10784 -0.00847 -0.11631 2.24815 R2 2.34089 -0.01936 -0.10106 0.03028 -0.07078 2.27011 R3 2.37286 -0.02540 -0.10999 -0.02330 -0.13329 2.23957 A1 2.09578 0.00007 0.00028 -0.00004 0.00024 2.09603 A2 2.09249 -0.00009 -0.00039 0.00006 -0.00033 2.09216 A3 2.09491 0.00002 0.00011 -0.00002 0.00009 2.09500 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025403 0.000450 NO RMS Force 0.015073 0.000300 NO Maximum Displacement 0.112766 0.001800 NO RMS Displacement 0.071248 0.001200 NO Predicted change in Energy=-5.415502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.825960 -0.528443 0.000000 2 1 0 -2.636292 -0.529977 0.000000 3 1 0 -4.426962 0.511697 0.000000 4 1 0 -4.417554 -1.555355 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189668 0.000000 3 H 1.201289 2.071614 0.000000 4 H 1.185130 2.055309 2.067073 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 -0.001507 0.000000 2 1 0 1.153633 -0.292094 0.000000 3 1 0 -0.330224 1.153503 0.000000 4 1 0 -0.823409 -0.853874 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.4982717 233.0699096 117.6316269 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 7.4280775142 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= 5.23D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "BH3_D1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000000 0.000000 -0.010998 Ang= -1.26 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) = -26.4621919096 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 -0.001516025 0.006241796 0.000000000 2 1 0.002283061 0.000338001 0.000000000 3 1 0.001709016 -0.002775747 0.000000000 4 1 -0.002476052 -0.003804050 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006241796 RMS 0.002546437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532201 RMS 0.002289109 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= -3.67D-03 DEPred=-5.42D-03 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 8.4853D-01 5.7161D-01 Trust test= 6.77D-01 RLast= 1.91D-01 DXMaxT set to 5.72D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15012 R2 0.02573 0.12948 R3 0.05157 0.02962 0.16385 A1 -0.00112 -0.00068 -0.00129 0.16002 A2 0.00153 0.00093 0.00175 -0.00002 0.16003 A3 -0.00040 -0.00024 -0.00046 0.00001 -0.00001 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 0.10496 0.11339 0.15990 0.16000 Eigenvalues --- 0.22527 RFO step: Lambda=-2.25144588D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06777. Iteration 1 RMS(Cart)= 0.01463955 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.43D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24815 0.00228 0.00788 0.00146 0.00934 2.25749 R2 2.27011 -0.00326 0.00480 -0.03971 -0.03491 2.23520 R3 2.23957 0.00453 0.00903 0.02001 0.02905 2.26862 A1 2.09603 -0.00032 -0.00002 -0.00185 -0.00187 2.09416 A2 2.09216 0.00044 0.00002 0.00251 0.00253 2.09469 A3 2.09500 -0.00012 -0.00001 -0.00066 -0.00066 2.09433 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004532 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.019341 0.001800 NO RMS Displacement 0.014644 0.001200 NO Predicted change in Energy=-1.374122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.827415 -0.521771 0.000000 2 1 0 -2.632801 -0.521556 0.000000 3 1 0 -4.418764 0.502610 0.000000 4 1 0 -4.427789 -1.561363 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194613 0.000000 3 H 1.182814 2.058781 0.000000 4 H 1.200500 2.074410 2.063993 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 0.001909 0.000000 2 1 0 1.173071 -0.223936 0.000000 3 1 0 -0.386823 1.119683 0.000000 4 1 0 -0.786248 -0.905292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.1292907 232.9483748 117.5101200 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 7.4242912757 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 Initial guess from the checkpoint file: "BH3_D1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 0.000000 0.000000 -0.027541 Ang= -3.16 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=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. SCF Done: E(RB3LYP) = -26.4621859865 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 0.001448428 -0.007059324 0.000000000 2 1 -0.000114766 -0.000228683 0.000000000 3 1 -0.002906219 0.004873439 0.000000000 4 1 0.001572556 0.002414568 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059324 RMS 0.002776344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005673625 RMS 0.002408998 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= 5.92D-06 DEPred=-1.37D-04 R=-4.31D-02 Trust test=-4.31D-02 RLast= 4.65D-02 DXMaxT set to 2.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14514 R2 0.01314 0.22940 R3 0.05144 -0.03528 0.19550 A1 -0.00106 0.00410 -0.00356 0.16018 A2 0.00133 -0.00514 0.00448 -0.00022 0.16026 A3 -0.00027 0.00104 -0.00092 0.00004 -0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 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 -0.50911. Iteration 1 RMS(Cart)= 0.00745773 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25749 -0.00011 -0.00476 0.00000 -0.00476 2.25273 R2 2.23520 0.00567 0.01777 0.00000 0.01777 2.25297 R3 2.26862 -0.00288 -0.01479 0.00000 -0.01479 2.25383 A1 2.09416 0.00023 0.00095 0.00000 0.00095 2.09511 A2 2.09469 -0.00029 -0.00129 0.00000 -0.00129 2.09340 A3 2.09433 0.00006 0.00034 0.00000 0.00034 2.09467 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005674 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.009851 0.001800 NO RMS Displacement 0.007457 0.001200 NO Predicted change in Energy=-6.703114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.826675 -0.525167 0.000000 2 1 0 -2.634580 -0.525845 0.000000 3 1 0 -4.422937 0.507238 0.000000 4 1 0 -4.422576 -1.558305 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192096 0.000000 3 H 1.192220 2.065305 0.000000 4 H 1.192675 2.064681 2.065543 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 0.000177 0.000000 2 1 0 1.190770 0.056390 0.000000 3 1 0 -0.644852 1.002950 0.000000 4 1 0 -0.545918 -1.060223 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2686165 235.0344115 117.5757278 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 7.4259798823 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: "BH3_D1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989273 0.000000 0.000000 -0.146079 Ang= -16.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992921 0.000000 0.000000 -0.118778 Ang= -13.64 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=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. SCF Done: E(RB3LYP) = -26.4622585115 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 -0.000139773 -0.000260068 0.000000000 2 1 0.001095691 0.000056211 0.000000000 3 1 -0.000502362 0.000889959 0.000000000 4 1 -0.000453556 -0.000686101 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095691 RMS 0.000500975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095658 RMS 0.000646814 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 0.15211 R2 0.01984 0.22910 R3 0.05788 -0.03058 0.20415 A1 -0.00147 0.00357 -0.00414 0.16018 A2 0.00196 -0.00435 0.00534 -0.00022 0.16026 A3 -0.00049 0.00079 -0.00120 0.00004 -0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10559 0.15954 0.16000 0.22539 Eigenvalues --- 0.25528 RFO step: Lambda=-1.30838464D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00452. Iteration 1 RMS(Cart)= 0.00287656 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25273 0.00110 -0.00002 0.00545 0.00543 2.25816 R2 2.25297 0.00102 0.00008 0.00434 0.00442 2.25739 R3 2.25383 0.00082 -0.00006 0.00319 0.00313 2.25696 A1 2.09511 -0.00005 0.00000 -0.00029 -0.00028 2.09483 A2 2.09340 0.00008 -0.00001 0.00046 0.00045 2.09385 A3 2.09467 -0.00003 0.00000 -0.00017 -0.00017 2.09450 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.005097 0.001800 NO RMS Displacement 0.002877 0.001200 NO Predicted change in Energy=-6.543555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.826850 -0.525423 0.000000 2 1 0 -2.631882 -0.525811 0.000000 3 1 0 -4.424243 0.509028 0.000000 4 1 0 -4.423793 -1.559873 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194968 0.000000 3 H 1.194558 2.069650 0.000000 4 H 1.194331 2.068871 2.068901 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 0.000093 0.000000 2 1 0 0.621424 -1.020584 0.000000 3 1 0 0.572567 1.048489 0.000000 4 1 0 -1.193992 -0.028368 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3667330 234.1359636 117.1256457 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 7.4117529563 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: "BH3_D1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.859931 0.000000 0.000000 0.510410 Ang= 61.38 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=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. SCF Done: E(RB3LYP) = -26.4622641774 A.U. after 6 cycles NFock= 6 Conv=0.95D-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 0.000243170 0.000047232 0.000000000 2 1 -0.000297228 0.000038772 0.000000000 3 1 0.000075642 -0.000089194 0.000000000 4 1 -0.000021584 0.000003190 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297228 RMS 0.000117390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297240 RMS 0.000122845 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= -5.67D-06 DEPred=-6.54D-06 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 4.8066D-01 2.3060D-02 Trust test= 8.66D-01 RLast= 7.69D-03 DXMaxT set to 2.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19051 R2 0.03517 0.23670 R3 0.06541 -0.03032 0.18901 A1 0.00245 0.00579 0.00016 0.15981 A2 -0.00163 -0.00653 0.00059 0.00030 0.15958 A3 -0.00082 0.00074 -0.00075 -0.00011 0.00011 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15999 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10771 0.15850 0.16000 0.25104 Eigenvalues --- 0.25836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.37186838D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86375 0.13625 Iteration 1 RMS(Cart)= 0.00061741 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.48D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25816 -0.00030 -0.00074 -0.00100 -0.00174 2.25642 R2 2.25739 -0.00012 -0.00060 0.00047 -0.00013 2.25725 R3 2.25696 0.00001 -0.00043 0.00105 0.00062 2.25758 A1 2.09483 -0.00004 0.00004 -0.00029 -0.00025 2.09458 A2 2.09385 0.00004 -0.00006 0.00031 0.00025 2.09411 A3 2.09450 0.00000 0.00002 -0.00003 0.00000 2.09450 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-2.806719D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.195 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.1946 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0249 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.969 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0061 -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 -3.826850 -0.525423 0.000000 2 1 0 -2.631882 -0.525811 0.000000 3 1 0 -4.424243 0.509028 0.000000 4 1 0 -4.423793 -1.559873 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194968 0.000000 3 H 1.194558 2.069650 0.000000 4 H 1.194331 2.068871 2.068901 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 0.000093 0.000000 2 1 0 0.621424 -1.020584 0.000000 3 1 0 0.572567 1.048489 0.000000 4 1 0 -1.193992 -0.028368 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3667330 234.1359636 117.1256457 ********************************************************************** 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 -0.35683 -0.35673 Alpha virt. eigenvalues -- -0.07459 0.18846 0.18859 0.19178 0.40230 Alpha virt. eigenvalues -- 0.40235 0.46359 0.60793 1.09320 1.14228 Alpha virt. eigenvalues -- 1.14252 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849473 0.401013 0.401052 0.401052 2 H 0.401013 0.628153 -0.023305 -0.023362 3 H 0.401052 -0.023305 0.628067 -0.023346 4 H 0.401052 -0.023362 -0.023346 0.628097 Mulliken charges: 1 1 B -0.052591 2 H 0.017500 3 H 0.017532 4 H 0.017559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0006 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3154 YY= -9.3147 ZZ= -7.2614 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6849 YY= -0.6842 ZZ= 1.3691 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0796 YYY= 0.0067 ZZZ= 0.0000 XYY= 0.0777 XXY= -0.0052 XXZ= 0.0000 XZZ= -0.0006 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5482 YYYY= -23.5593 ZZZZ= -7.4143 XXXY= 0.0014 XXXZ= 0.0000 YYYX= 0.0009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8512 XXZZ= -5.3478 YYZZ= -5.3502 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 7.411752956273D+00 E-N=-7.496045520824D+01 KE= 2.612337109567D+01 Symmetry A' KE= 2.612337109567D+01 Symmetry A" KE= 0.000000000000D+00 1\1\GINC-DYN1209-168\FOpt\RB3LYP\3-21G\B1H3\LX1311\11-Nov-2013\0\\# op t b3lyp/3-21g geom=connectivity\\BH3 optimisation\\0,1\B,-3.826850493, -0.5254232207,0.\H,-2.631882122,-0.5258110504,0.\H,-4.4242432166,0.509 028234,0.\H,-4.4237925284,-1.5598728928,0.\\Version=EM64M-G09RevD.01\S tate=1-A'\HF=-26.4622642\RMSD=9.472e-09\RMSF=1.174e-04\Dipole=-0.00025 79,-0.0000036,0.\Quadrupole=-0.5091218,-0.508751,1.0178728,-0.0003609, 0.,0.\PG=CS [SG(B1H3)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 32.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 11 13:25:31 2013.