Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2564. 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 07-Oct-2013 ****************************************** %chk=H:\Y3C Inorganic\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 -2.36292 -0.66052 0. H -0.87468 -0.84799 0. H -3.2694 0.5346 0. H -3.11292 -1.95956 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) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,3) 134.3592 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.8204 estimate D2E/DX2 ! ! A3 A(3,1,4) 112.8204 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 -2.362922 -0.660523 0.000000 2 1 0 -0.874683 -0.847992 0.000000 3 1 0 -3.269395 0.534595 0.000000 4 1 0 -3.112922 -1.959561 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.765175 0.000000 4 H 1.500000 2.499060 2.499060 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 0.042058 2 1 0 0.000000 1.382587 0.623825 3 1 0 0.000000 -1.382587 0.623825 4 1 0 0.000000 0.000000 -1.457942 --------------------------------------------------------------------- Rotational constants (GHZ): 171.8033952 131.1646502 74.3792376 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 5.9066452114 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= 1.13D-01 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) (A1) (B1) (B2) (A1) (A1) (B2) (A1) 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) = -26.3799694958 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0348 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.81221 -0.47619 -0.34000 -0.31432 Alpha virt. eigenvalues -- -0.08760 0.03388 0.09474 0.13015 0.43162 Alpha virt. eigenvalues -- 0.43727 0.44571 0.72248 0.95925 1.00028 Alpha virt. eigenvalues -- 1.02871 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.990639 0.349446 0.349446 0.349096 2 H 0.349446 0.655786 -0.007103 -0.015671 3 H 0.349446 -0.007103 0.655786 -0.015671 4 H 0.349096 -0.015671 -0.015671 0.678704 Mulliken charges: 1 1 B -0.038628 2 H 0.017543 3 H 0.017543 4 H 0.003542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 45.2767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2120 Tot= 0.2120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3381 YY= -9.7809 ZZ= -10.4260 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1769 YY= -0.2659 ZZ= -0.9110 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4453 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1025 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6078 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3231 YYYY= -34.5694 ZZZZ= -31.9168 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.1358 XXZZ= -7.2882 YYZZ= -11.4911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.906645211439D+00 E-N=-7.131606911450D+01 KE= 2.549216002738D+01 Symmetry A1 KE= 2.430238968837D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 3.502118250215D-33 Symmetry B2 KE= 1.189770339013D+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 -0.014214327 -0.024619937 0.000000000 2 1 -0.070019267 0.017137352 0.000000000 3 1 0.049851018 -0.052069786 0.000000000 4 1 0.034382576 0.059552371 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070019267 RMS 0.036434425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071612088 RMS 0.046827936 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 0.11333 R3 0.00000 0.00000 0.11333 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 0.11333 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-7.93128987D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.11289428 RMS(Int)= 0.00094241 Iteration 2 RMS(Cart)= 0.00105057 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07161 0.00000 -0.17413 -0.17413 2.66046 R2 2.83459 -0.07161 0.00000 -0.17413 -0.17413 2.66046 R3 2.83459 -0.06877 0.00000 -0.16721 -0.16721 2.66738 A1 2.34501 -0.01559 0.00000 -0.03052 -0.03052 2.31449 A2 1.96909 0.00780 0.00000 0.01526 0.01526 1.98435 A3 1.96909 0.00780 0.00000 0.01526 0.01526 1.98435 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071612 0.000450 NO RMS Force 0.046828 0.000300 NO Maximum Displacement 0.181342 0.001800 NO RMS Displacement 0.112927 0.001200 NO Predicted change in Energy=-3.201964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.369983 -0.672752 0.000000 2 1 0 -0.970645 -0.827368 0.000000 3 1 0 -3.203553 0.461802 0.000000 4 1 0 -3.075741 -1.895162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.407854 0.000000 3 H 1.407854 2.578339 0.000000 4 H 1.411517 2.360426 2.360426 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 0.034998 2 1 0 0.000000 1.289170 0.600765 3 1 0 0.000000 -1.289170 0.600765 4 1 0 0.000000 0.000000 -1.376519 --------------------------------------------------------------------- Rotational constants (GHZ): 190.8897537 150.8626941 84.2660900 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 6.2868641646 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= 9.89D-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: "H:\Y3C Inorganic\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) = -26.4149455403 A.U. after 10 cycles NFock= 10 Conv=0.69D-09 -V/T= 2.0304 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 -0.012371801 -0.021428588 0.000000000 2 1 -0.060835171 0.015062223 0.000000000 3 1 0.043461855 -0.045153691 0.000000000 4 1 0.029745117 0.051520056 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.060835171 RMS 0.031631882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062121374 RMS 0.040675551 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= -3.50D-02 DEPred=-3.20D-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 0.09378 R2 -0.01954 0.09378 R3 -0.01845 -0.01845 0.09591 A1 -0.00766 -0.00766 -0.00733 0.15784 A2 0.00383 0.00383 0.00366 0.00108 0.15946 A3 0.00383 0.00383 0.00366 0.00108 -0.00054 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15946 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)= 0.13328551 RMS(Int)= 0.09476804 Iteration 2 RMS(Cart)= 0.09478972 RMS(Int)= 0.00014796 Iteration 3 RMS(Cart)= 0.00015307 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.35D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66046 -0.06212 -0.34826 0.00000 -0.34826 2.31219 R2 2.66046 -0.06212 -0.34826 0.00000 -0.34826 2.31219 R3 2.66738 -0.05949 -0.33442 0.00000 -0.33442 2.33296 A1 2.31449 -0.01470 -0.06105 0.00000 -0.06105 2.25344 A2 1.98435 0.00735 0.03052 0.00000 0.03052 2.01487 A3 1.98435 0.00735 0.03052 0.00000 0.03052 2.01487 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.062121 0.000450 NO RMS Force 0.040676 0.000300 NO Maximum Displacement 0.362337 0.001800 NO RMS Displacement 0.225993 0.001200 NO Predicted change in Energy=-5.471639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.382080 -0.693704 0.000000 2 1 0 -1.162386 -0.790902 0.000000 3 1 0 -3.076103 0.313982 0.000000 4 1 0 -2.999355 -1.762856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.223561 0.000000 3 H 1.223561 2.209770 0.000000 4 H 1.234550 2.078256 2.078256 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 0.022901 2 1 0 0.000000 1.104885 0.548572 3 1 0 0.000000 -1.104885 0.548572 4 1 0 0.000000 0.000000 -1.211649 --------------------------------------------------------------------- Rotational constants (GHZ): 241.7392379 205.3846610 111.0419988 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 7.2168168649 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= 6.55D-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: "H:\Y3C Inorganic\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) = -26.4593639613 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -V/T= 2.0164 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 -0.008766098 -0.015183328 0.000000000 2 1 -0.013384365 0.009048522 0.000000000 3 1 0.014528432 -0.007066939 0.000000000 4 1 0.007622031 0.013201745 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015183328 RMS 0.009406528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015244062 RMS 0.011041744 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 0.12302 R2 0.00969 0.12302 R3 0.00742 0.00742 0.11871 A1 -0.00697 -0.00697 -0.00679 0.15780 A2 0.00349 0.00349 0.00340 0.00110 0.15945 A3 0.00349 0.00349 0.00340 0.00110 -0.00055 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15945 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11302 0.11333 0.13032 0.16000 Eigenvalues --- 0.16478 RFO step: Lambda=-1.11221080D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.19545. Iteration 1 RMS(Cart)= 0.05458168 RMS(Int)= 0.00138377 Iteration 2 RMS(Cart)= 0.00116694 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.00D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31219 -0.01406 -0.06807 0.00771 -0.06035 2.25184 R2 2.31219 -0.01406 -0.06807 0.00771 -0.06035 2.25184 R3 2.33296 -0.01524 -0.06536 -0.01107 -0.07643 2.25654 A1 2.25344 -0.01226 -0.01193 -0.06747 -0.07940 2.17404 A2 2.01487 0.00613 0.00597 0.03374 0.03970 2.05457 A3 2.01487 0.00613 0.00597 0.03374 0.03970 2.05457 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015244 0.000450 NO RMS Force 0.011042 0.000300 NO Maximum Displacement 0.085790 0.001800 NO RMS Displacement 0.054812 0.001200 NO Predicted change in Energy=-2.845631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.394281 -0.714838 0.000000 2 1 0 -1.203603 -0.762278 0.000000 3 1 0 -3.030705 0.292600 0.000000 4 1 0 -2.991335 -1.748965 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191623 0.000000 3 H 1.191623 2.109756 0.000000 4 H 1.194107 2.041944 2.041944 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 0.010700 2 1 0 0.000000 1.054878 0.564955 3 1 0 0.000000 -1.054878 0.564955 4 1 0 0.000000 0.000000 -1.183407 --------------------------------------------------------------------- Rotational constants (GHZ): 245.8399198 225.3189377 117.5662703 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 7.4257270933 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= 5.92D-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: "H:\Y3C Inorganic\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) = -26.4618688489 A.U. after 9 cycles NFock= 9 Conv=0.59D-09 -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 -0.003564951 -0.006174677 0.000000000 2 1 0.000980508 0.004295144 0.000000000 3 1 0.003229450 0.002996717 0.000000000 4 1 -0.000645006 -0.001117184 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174677 RMS 0.002758607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006501478 RMS 0.003079333 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= -2.50D-03 DEPred=-2.85D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.5083D-01 Trust test= 8.80D-01 RLast= 1.50D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16175 R2 0.04843 0.16175 R3 0.04906 0.04906 0.16332 A1 -0.01314 -0.01314 -0.01570 0.12511 A2 0.00657 0.00657 0.00785 0.01744 0.15128 A3 0.00657 0.00657 0.00785 0.01744 -0.00872 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15128 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10163 0.11333 0.11397 0.16000 Eigenvalues --- 0.26556 RFO step: Lambda=-4.80858138D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.14021. Iteration 1 RMS(Cart)= 0.02786714 RMS(Int)= 0.00051622 Iteration 2 RMS(Cart)= 0.00048315 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.55D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25184 0.00081 -0.00846 0.00718 -0.00129 2.25055 R2 2.25184 0.00081 -0.00846 0.00718 -0.00129 2.25055 R3 2.25654 0.00129 -0.01072 0.01201 0.00129 2.25783 A1 2.17404 -0.00650 -0.01113 -0.04743 -0.05857 2.11547 A2 2.05457 0.00325 0.00557 0.02372 0.02928 2.08386 A3 2.05457 0.00325 0.00557 0.02372 0.02928 2.08386 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006501 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.042752 0.001800 NO RMS Displacement 0.028000 0.001200 NO Predicted change in Energy=-2.946325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.401774 -0.727816 0.000000 2 1 0 -1.210898 -0.740366 0.000000 3 1 0 -3.008081 0.297238 0.000000 4 1 0 -2.999170 -1.762536 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190942 0.000000 3 H 1.190942 2.075208 0.000000 4 H 1.194791 2.059793 2.059793 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 0.003207 2 1 0 0.000000 1.037604 0.587776 3 1 0 0.000000 -1.037604 0.587776 4 1 0 0.000000 0.000000 -1.191585 --------------------------------------------------------------------- Rotational constants (GHZ): 237.5527595 232.8835179 117.5974834 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 7.4266824669 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= 5.81D-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: "H:\Y3C Inorganic\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) = -26.4622280666 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 -0.001668789 -0.002890428 0.000000000 2 1 0.001514391 0.001113568 0.000000000 3 1 0.000207183 0.001868285 0.000000000 4 1 -0.000052784 -0.000091425 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890428 RMS 0.001232119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694615 RMS 0.001123399 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 4 5 DE= -3.59D-04 DEPred=-2.95D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 8.4853D-01 2.1529D-01 Trust test= 1.22D+00 RLast= 7.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17092 R2 0.05759 0.17092 R3 0.05007 0.05007 0.16302 A1 0.00529 0.00529 -0.01255 0.10771 A2 -0.00264 -0.00264 0.00628 0.02614 0.14693 A3 -0.00264 -0.00264 0.00628 0.02614 -0.01307 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14693 D1 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07422 0.11333 0.12509 0.16000 Eigenvalues --- 0.27378 RFO step: Lambda=-3.52961296D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.33301. Iteration 1 RMS(Cart)= 0.00920684 RMS(Int)= 0.00008748 Iteration 2 RMS(Cart)= 0.00009412 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.89D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25055 0.00150 -0.00043 0.00944 0.00901 2.25956 R2 2.25055 0.00150 -0.00043 0.00944 0.00901 2.25956 R3 2.25783 0.00011 0.00043 -0.00793 -0.00750 2.25033 A1 2.11547 -0.00169 -0.01950 -0.00312 -0.02262 2.09285 A2 2.08386 0.00085 0.00975 0.00156 0.01131 2.09517 A3 2.08386 0.00085 0.00975 0.00156 0.01131 2.09517 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001695 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.013149 0.001800 NO RMS Displacement 0.009239 0.001200 NO Predicted change in Energy=-4.254155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.405791 -0.734774 0.000000 2 1 0 -1.210083 -0.733851 0.000000 3 1 0 -3.002846 0.301201 0.000000 4 1 0 -3.001202 -1.766056 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195708 0.000000 3 H 1.195708 2.070104 0.000000 4 H 1.190822 2.067258 2.067258 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1),SGV(H2)] New FWG=C02V [C2(B1H1),SGV(H2)] 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 -0.000811 2 1 0 0.000000 1.035052 0.597843 3 1 0 0.000000 -1.035052 0.597843 4 1 0 0.000000 0.000000 -1.191632 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8927585 234.0334051 117.2311472 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 7.4151260560 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= 5.82D-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: "H:\Y3C Inorganic\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) 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. SCF Done: E(RB3LYP) = -26.4622572410 A.U. after 7 cycles NFock= 7 Conv=0.14D-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 0.001177913 0.002040206 0.000000000 2 1 -0.000635955 -0.000028381 0.000000000 3 1 0.000293399 -0.000564943 0.000000000 4 1 -0.000835358 -0.001446882 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040206 RMS 0.000873293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670715 RMS 0.000717423 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 4 5 6 DE= -2.92D-05 DEPred=-4.25D-05 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.4853D-01 9.4207D-02 Trust test= 6.86D-01 RLast= 3.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17151 R2 0.05818 0.17151 R3 0.02056 0.02056 0.19183 A1 -0.00660 -0.00660 0.01463 0.09778 A2 0.00330 0.00330 -0.00732 0.03111 0.14444 A3 0.00330 0.00330 -0.00732 0.03111 -0.01556 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14444 D1 0.00000 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06269 0.11333 0.16000 0.18003 Eigenvalues --- 0.24547 RFO step: Lambda=-1.50188046D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.23282. Iteration 1 RMS(Cart)= 0.00406302 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25956 -0.00064 -0.00210 -0.00164 -0.00374 2.25582 R2 2.25956 -0.00064 -0.00210 -0.00164 -0.00374 2.25582 R3 2.25033 0.00167 0.00175 0.00802 0.00977 2.26009 A1 2.09285 0.00004 0.00527 -0.00752 -0.00225 2.09060 A2 2.09517 -0.00002 -0.00263 0.00376 0.00113 2.09629 A3 2.09517 -0.00002 -0.00263 0.00376 0.00113 2.09629 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.006485 0.001800 NO RMS Displacement 0.004062 0.001200 NO Predicted change in Energy=-1.046828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.405188 -0.733729 0.000000 2 1 0 -1.211461 -0.731464 0.000000 3 1 0 -3.000090 0.301201 0.000000 4 1 0 -3.003183 -1.769488 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193729 0.000000 3 H 1.193729 2.065331 0.000000 4 H 1.195991 2.070691 2.070691 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),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 -0.000207 2 1 0 0.000000 1.032666 0.598618 3 1 0 0.000000 -1.032666 0.598618 4 1 0 0.000000 0.000000 -1.196198 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1162892 233.4981600 117.1522155 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 7.4126026412 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= 5.80D-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: "H:\Y3C Inorganic\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) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) 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. SCF Done: E(RB3LYP) = -26.4622617724 A.U. after 6 cycles NFock= 6 Conv=0.51D-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 -0.000371623 -0.000643669 0.000000000 2 1 0.000318143 -0.000238520 0.000000000 3 1 -0.000365636 0.000156260 0.000000000 4 1 0.000419115 0.000725929 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725929 RMS 0.000361854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838231 RMS 0.000396136 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 4 5 6 7 DE= -4.53D-06 DEPred=-1.05D-05 R= 4.33D-01 Trust test= 4.33D-01 RLast= 1.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17722 R2 0.06389 0.17722 R3 -0.00503 -0.00503 0.24837 A1 0.00081 0.00081 -0.01340 0.10687 A2 -0.00040 -0.00040 0.00670 0.02657 0.14672 A3 -0.00040 -0.00040 0.00670 0.02657 -0.01328 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14672 D1 0.00000 0.00230 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.07871 0.11333 0.16000 0.23707 Eigenvalues --- 0.25400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.37978274D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63996 0.36004 Iteration 1 RMS(Cart)= 0.00264069 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25582 0.00032 0.00135 -0.00011 0.00124 2.25706 R2 2.25582 0.00032 0.00135 -0.00011 0.00124 2.25706 R3 2.26009 -0.00084 -0.00352 0.00051 -0.00301 2.25709 A1 2.09060 0.00036 0.00081 0.00314 0.00395 2.09455 A2 2.09629 -0.00018 -0.00041 -0.00157 -0.00198 2.09432 A3 2.09629 -0.00018 -0.00041 -0.00157 -0.00198 2.09432 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.004045 0.001800 NO RMS Displacement 0.002641 0.001200 NO Predicted change in Energy=-2.717750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.404958 -0.733331 0.000000 2 1 0 -1.210575 -0.733425 0.000000 3 1 0 -3.002231 0.300988 0.000000 4 1 0 -3.002158 -1.767712 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194383 0.000000 3 H 1.194383 2.068826 0.000000 4 H 1.194400 2.068700 2.068700 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(B1H1),SGV(H2)] New FWG=C02V [C2(H1B1),SGV(H2)] 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 0.000023 2 1 0 0.000000 1.034413 0.597133 3 1 0 0.000000 -1.034413 0.597133 4 1 0 0.000000 0.000000 -1.194378 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3606026 234.3226650 117.1708161 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 7.4131815147 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= 5.81D-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: "H:\Y3C Inorganic\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) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) 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. SCF Done: E(RB3LYP) = -26.4622644658 A.U. after 6 cycles NFock= 6 Conv=0.21D-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 -0.000010481 -0.000018154 0.000000000 2 1 -0.000021701 0.000008836 0.000000000 3 1 0.000018502 -0.000014375 0.000000000 4 1 0.000013679 0.000023694 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023694 RMS 0.000013802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027359 RMS 0.000016714 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.69D-06 DEPred=-2.72D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-03 DXNew= 8.4853D-01 1.7877D-02 Trust test= 9.91D-01 RLast= 5.96D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18061 R2 0.06728 0.18061 R3 -0.00254 -0.00254 0.24791 A1 0.00432 0.00432 -0.01005 0.10934 A2 -0.00216 -0.00216 0.00503 0.02533 0.14734 A3 -0.00216 -0.00216 0.00503 0.02533 -0.01266 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14734 D1 0.00000 0.00230 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.08278 0.11333 0.16000 0.24436 Eigenvalues --- 0.25267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.34923843D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94192 0.03529 0.02279 Iteration 1 RMS(Cart)= 0.00009599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.76D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25706 -0.00002 0.00001 -0.00010 -0.00008 2.25697 R2 2.25706 -0.00002 0.00001 -0.00010 -0.00008 2.25697 R3 2.25709 -0.00003 -0.00005 -0.00007 -0.00012 2.25697 A1 2.09455 -0.00001 -0.00018 0.00001 -0.00016 2.09439 A2 2.09432 0.00001 0.00009 -0.00001 0.00008 2.09440 A3 2.09432 0.00001 0.00009 -0.00001 0.00008 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-5.138755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.009 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9955 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9955 -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 -2.404958 -0.733331 0.000000 2 1 0 -1.210575 -0.733425 0.000000 3 1 0 -3.002231 0.300988 0.000000 4 1 0 -3.002158 -1.767712 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194383 0.000000 3 H 1.194383 2.068826 0.000000 4 H 1.194400 2.068700 2.068700 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 0.000023 2 1 0 0.000000 1.034413 0.597133 3 1 0 0.000000 -1.034413 0.597133 4 1 0 0.000000 0.000000 -1.194378 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3606026 234.3226650 117.1708161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73050 -0.51764 -0.35682 -0.35679 Alpha virt. eigenvalues -- -0.07458 0.18857 0.18860 0.19190 0.40231 Alpha virt. eigenvalues -- 0.40232 0.46361 0.60782 1.09338 1.14254 Alpha virt. eigenvalues -- 1.14258 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849393 0.401079 0.401079 0.401074 2 H 0.401079 0.628070 -0.023340 -0.023351 3 H 0.401079 -0.023340 0.628070 -0.023351 4 H 0.401074 -0.023351 -0.023351 0.628084 Mulliken charges: 1 1 B -0.052626 2 H 0.017541 3 H 0.017541 4 H 0.017543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2606 YY= -9.3142 ZZ= -9.3145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3692 YY= -0.6844 ZZ= -0.6847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0781 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0781 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4128 YYYY= -23.5468 ZZZZ= -23.5460 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3475 XXZZ= -5.3473 YYZZ= -7.8489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413181514706D+00 E-N=-7.496384064130D+01 KE= 2.612403849237D+01 Symmetry A1 KE= 2.468251798948D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.227295980741D-33 Symmetry B2 KE= 1.441520502886D+00 1|1| IMPERIAL COLLEGE-ICTIMPE-A21D4GA|FOpt|RB3LYP|3-21G|B1H3|LKB10|07- Oct-2013|0||# opt b3lyp/3-21g geom=connectivity||BH3 optimisation||0,1 |B,-2.4049581574,-0.7333310454,0.|H,-1.2105753843,-0.7334249505,0.|H,- 3.0022308994,0.3009878074,0.|H,-3.0021583565,-1.7677121686,0.||Version =EM64W-G09RevD.01|State=1-A1|HF=-26.4622645|RMSD=2.060e-009|RMSF=1.380 e-005|Dipole=0.0000153,0.0000264,0.|Quadrupole=-0.5089126,-0.5090253,1 .0179379,-0.0000976,0.,0.|PG=C02V [C2(H1B1),SGV(H2)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 07 13:49:00 2013.