Entering Link 1 = C:\G09W\l1.exe PID= 4544. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational\BH3 Optimisation2.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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- BH3 Optimisation2 ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0.035 0. H 0. 1.535 0. H -1.28799 -0.73383 0. H 1.28799 -0.73383 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) 120.8339 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.8339 estimate D2E/DX2 ! ! A3 A(3,1,4) 118.3322 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.035000 0.000000 2 1 0 0.000000 1.535000 0.000000 3 1 0 -1.287985 -0.733826 0.000000 4 1 0 1.287985 -0.733826 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.608923 0.000000 4 H 1.500000 2.608923 2.575971 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 0.004707 2 1 0 0.000000 0.000000 1.504707 3 1 0 0.000000 1.287985 -0.764120 4 1 0 0.000000 -1.287985 -0.764120 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1402642 146.1079895 74.2907649 Standard basis: 3-21G (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9028675398 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.3829263910 A.U. after 10 cycles Convg = 0.2258D-08 -V/T = 2.0350 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.81235 -0.47603 -0.32974 -0.32661 Alpha virt. eigenvalues -- -0.08769 0.04368 0.10356 0.10875 0.43464 Alpha virt. eigenvalues -- 0.43612 0.43717 0.71972 0.96025 1.01212 Alpha virt. eigenvalues -- 1.01558 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.980589 0.349498 0.349323 0.349323 2 H 0.349498 0.663516 -0.011672 -0.011672 3 H 0.349323 -0.011672 0.665985 -0.012838 4 H 0.349323 -0.011672 -0.012838 0.665985 Mulliken atomic charges: 1 1 B -0.028732 2 H 0.010330 3 H 0.009201 4 H 0.009201 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 45.3414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0247 Tot= 0.0247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3309 YY= -10.1554 ZZ= -10.0787 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1908 YY= -0.6337 ZZ= -0.5571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6426 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0122 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6175 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3055 YYYY= -33.4795 ZZZZ= -33.8368 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6626 XXZZ= -7.7695 YYZZ= -11.1844 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.902867539799D+00 E-N=-7.130950041269D+01 KE= 2.549149051508D+01 Symmetry A1 KE= 2.429504575007D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 3.512638695627D-33 Symmetry B2 KE= 1.196444765011D+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 0.000000000 -0.003193715 0.000000000 2 1 0.000000000 -0.071273961 0.000000000 3 1 0.060354917 0.037233838 0.000000000 4 1 -0.060354917 0.037233838 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071273961 RMS 0.035529714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071273961 RMS 0.046509185 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=-7.88036068D-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)= 0.11338695 RMS(Int)= 0.00011552 Iteration 2 RMS(Cart)= 0.00014176 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07127 0.00000 -0.17378 -0.17378 2.66081 R2 2.83459 -0.07091 0.00000 -0.17289 -0.17289 2.66170 R3 2.83459 -0.07091 0.00000 -0.17289 -0.17289 2.66170 A1 2.10895 -0.00098 0.00000 -0.00192 -0.00192 2.10703 A2 2.10895 -0.00098 0.00000 -0.00192 -0.00192 2.10703 A3 2.06529 0.00196 0.00000 0.00384 0.00384 2.06913 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071274 0.000450 NO RMS Force 0.046509 0.000300 NO Maximum Displacement 0.176835 0.001800 NO RMS Displacement 0.113387 0.001200 NO Predicted change in Energy=-3.181501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.033382 0.000000 2 1 0 0.000000 1.441423 0.000000 3 1 0 -1.210813 -0.686228 0.000000 4 1 0 1.210813 -0.686228 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.408041 0.000000 3 H 1.408513 2.448054 0.000000 4 H 1.408513 2.448054 2.421627 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 0.003897 2 1 0 0.000000 0.000000 1.411938 3 1 0 0.000000 1.210813 -0.715713 4 1 0 0.000000 -1.210813 -0.715713 --------------------------------------------------------------------- Rotational constants (GHZ): 171.0203109 166.1444721 84.2735680 Standard basis: 3-21G (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.2869651312 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Initial guess read from the read-write file. 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 (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4176344798 A.U. after 9 cycles Convg = 0.6550D-08 -V/T = 2.0305 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 0.000000000 -0.002767618 0.000000000 2 1 0.000000000 -0.061675345 0.000000000 3 1 0.052221571 0.032221482 0.000000000 4 1 -0.052221571 0.032221482 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061675345 RMS 0.030743754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061675345 RMS 0.040244445 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= -3.47D-02 DEPred=-3.18D-02 R= 1.09D+00 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 0.09383 R2 -0.01938 0.09405 R3 -0.01938 -0.01927 0.09405 A1 -0.00045 -0.00045 -0.00045 0.15999 A2 -0.00045 -0.00045 -0.00045 -0.00001 0.15999 A3 0.00090 0.00089 0.00089 0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15997 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)= 0.13097913 RMS(Int)= 0.09583064 Iteration 2 RMS(Cart)= 0.09583092 RMS(Int)= 0.00001819 Iteration 3 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66081 -0.06168 -0.34755 0.00000 -0.34755 2.31326 R2 2.66170 -0.06135 -0.34577 0.00000 -0.34577 2.31593 R3 2.66170 -0.06135 -0.34577 0.00000 -0.34577 2.31593 A1 2.10703 -0.00090 -0.00384 0.00000 -0.00384 2.10319 A2 2.10703 -0.00090 -0.00384 0.00000 -0.00384 2.10319 A3 2.06913 0.00181 0.00768 0.00000 0.00768 2.07681 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.061675 0.000450 NO RMS Force 0.040244 0.000300 NO Maximum Displacement 0.352822 0.001800 NO RMS Displacement 0.226773 0.001200 NO Predicted change in Energy=-5.393997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.030595 0.000000 2 1 0 0.000000 1.254718 0.000000 3 1 0 -1.055918 -0.591482 0.000000 4 1 0 1.055918 -0.591482 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.224123 0.000000 3 H 1.225538 2.126833 0.000000 4 H 1.225538 2.126833 2.111836 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 0.002504 2 1 0 0.000000 0.000000 1.226627 3 1 0 0.000000 1.055918 -0.619573 4 1 0 0.000000 -1.055918 -0.619573 --------------------------------------------------------------------- Rotational constants (GHZ): 224.8752623 220.6712838 111.3767198 Standard basis: 3-21G (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.2275702087 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Initial guess read from the read-write file. 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 (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4610136967 A.U. after 10 cycles Convg = 0.8326D-09 -V/T = 2.0162 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 0.000000000 -0.002010712 0.000000000 2 1 0.000000000 -0.013639616 0.000000000 3 1 0.011465087 0.007825164 0.000000000 4 1 -0.011465087 0.007825164 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013639616 RMS 0.006924864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013850285 RMS 0.009045463 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 0.12187 R2 0.00822 0.12124 R3 0.00822 0.00791 0.12124 A1 -0.00041 -0.00041 -0.00041 0.15999 A2 -0.00041 -0.00041 -0.00041 -0.00001 0.15999 A3 0.00081 0.00081 0.00081 0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15997 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11332 0.11333 0.13756 0.16000 Eigenvalues --- 0.16008 RFO step: Lambda=-1.49390468D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.17242. Iteration 1 RMS(Cart)= 0.03927414 RMS(Int)= 0.00011310 Iteration 2 RMS(Cart)= 0.00011996 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.96D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31326 -0.01364 -0.05992 0.00197 -0.05795 2.25530 R2 2.31593 -0.01385 -0.05962 -0.00095 -0.06057 2.25536 R3 2.31593 -0.01385 -0.05962 -0.00095 -0.06057 2.25536 A1 2.10319 -0.00071 -0.00066 -0.00386 -0.00452 2.09867 A2 2.10319 -0.00071 -0.00066 -0.00386 -0.00452 2.09867 A3 2.07681 0.00142 0.00132 0.00772 0.00904 2.08585 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013850 0.000450 NO RMS Force 0.009045 0.000300 NO Maximum Displacement 0.063235 0.001800 NO RMS Displacement 0.039274 0.001200 NO Predicted change in Energy=-1.743539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.027800 0.000000 2 1 0 0.000000 1.221255 0.000000 3 1 0 -1.031032 -0.573354 0.000000 4 1 0 1.031032 -0.573354 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193455 0.000000 3 H 1.193487 2.069697 0.000000 4 H 1.193487 2.069697 2.062063 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 0.001106 2 1 0 0.000000 0.000000 1.194562 3 1 0 0.000000 1.031032 -0.600047 4 1 0 0.000000 -1.031032 -0.600047 --------------------------------------------------------------------- Rotational constants (GHZ): 235.8620090 233.5498921 117.3501282 Standard basis: 3-21G (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4188526746 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Initial guess read from the read-write file. 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 (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622588436 A.U. after 9 cycles Convg = 0.9349D-09 -V/T = 2.0128 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 0.000000000 -0.000654906 0.000000000 2 1 0.000000000 0.000307803 0.000000000 3 1 -0.000652510 0.000173551 0.000000000 4 1 0.000652510 0.000173551 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654906 RMS 0.000345859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000719602 RMS 0.000435096 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.25D-03 DEPred=-1.74D-03 R= 7.14D-01 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1203D-01 Trust test= 7.14D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15453 R2 0.04166 0.15546 R3 0.04166 0.04214 0.15546 A1 -0.00200 -0.00205 -0.00205 0.15976 A2 -0.00200 -0.00205 -0.00205 -0.00024 0.15976 A3 0.00400 0.00410 0.00410 0.00049 0.00049 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15902 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11333 0.11334 0.15762 0.16000 Eigenvalues --- 0.23971 RFO step: Lambda=-5.34199150D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02386. Iteration 1 RMS(Cart)= 0.00255697 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.06D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25530 0.00031 0.00138 -0.00082 0.00056 2.25587 R2 2.25536 0.00048 0.00145 0.00057 0.00202 2.25738 R3 2.25536 0.00048 0.00145 0.00057 0.00202 2.25738 A1 2.09867 -0.00036 0.00011 -0.00233 -0.00222 2.09644 A2 2.09867 -0.00036 0.00011 -0.00233 -0.00222 2.09644 A3 2.08585 0.00072 -0.00022 0.00466 0.00445 2.09030 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.004264 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-3.494857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.026846 0.000000 2 1 0 0.000000 1.220600 0.000000 3 1 0 -1.033288 -0.572549 0.000000 4 1 0 1.033288 -0.572549 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193754 0.000000 3 H 1.194554 2.069557 0.000000 4 H 1.194554 2.069557 2.066576 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 0.000629 2 1 0 0.000000 0.000000 1.194384 3 1 0 0.000000 1.033288 -0.598766 4 1 0 0.000000 -1.033288 -0.598766 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8330715 233.9317649 117.1907759 Standard basis: 3-21G (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4138136010 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Initial guess read from the read-write file. 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 (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) 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. Keep R1 ints in memory in canonical form, NReq=917021. SCF Done: E(RB3LYP) = -26.4622633068 A.U. after 6 cycles Convg = 0.4524D-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 0.000000000 -0.000672710 0.000000000 2 1 0.000000000 0.000221347 0.000000000 3 1 -0.000048103 0.000225681 0.000000000 4 1 0.000048103 0.000225681 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672710 RMS 0.000225097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000330105 RMS 0.000178370 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.46D-06 DEPred=-3.49D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 6.17D-03 DXNew= 8.4853D-01 1.8515D-02 Trust test= 1.28D+00 RLast= 6.17D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14560 R2 0.03233 0.18584 R3 0.03233 0.07251 0.18584 A1 0.00945 -0.00067 -0.00067 0.14813 A2 0.00945 -0.00067 -0.00067 -0.01187 0.14813 A3 -0.01890 0.00135 0.00135 0.02374 0.02374 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11252 D1 0.00000 0.00230 ITU= 1 1 0 1 0 Eigenvalues --- 0.00230 0.07858 0.11333 0.13943 0.16000 Eigenvalues --- 0.27473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.84072896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41972 -0.41972 Iteration 1 RMS(Cart)= 0.00172354 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.11D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25587 0.00022 0.00024 0.00241 0.00264 2.25851 R2 2.25738 -0.00007 0.00085 -0.00149 -0.00064 2.25674 R3 2.25738 -0.00007 0.00085 -0.00149 -0.00064 2.25674 A1 2.09644 -0.00017 -0.00093 -0.00122 -0.00215 2.09429 A2 2.09644 -0.00017 -0.00093 -0.00122 -0.00215 2.09429 A3 2.09030 0.00033 0.00187 0.00243 0.00430 2.09460 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000178 0.000300 YES Maximum Displacement 0.002921 0.001800 NO RMS Displacement 0.001722 0.001200 NO Predicted change in Energy=-1.403029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.025300 0.000000 2 1 0 0.000000 1.220452 0.000000 3 1 0 -1.034280 -0.571702 0.000000 4 1 0 1.034280 -0.571702 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195152 0.000000 3 H 1.194214 2.069192 0.000000 4 H 1.194214 2.069192 2.068561 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 -0.000143 2 1 0 0.000000 0.000000 1.195009 3 1 0 0.000000 1.034280 -0.597146 4 1 0 0.000000 -1.034280 -0.597146 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3826994 234.1921009 117.1436807 Standard basis: 3-21G (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123244080 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Initial guess read from the read-write file. 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 (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) 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. Keep R1 ints in memory in canonical form, NReq=917021. SCF Done: E(RB3LYP) = -26.4622641607 A.U. after 6 cycles Convg = 0.4595D-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 0.000000000 0.000442953 0.000000000 2 1 0.000000000 -0.000385153 0.000000000 3 1 -0.000049272 -0.000028900 0.000000000 4 1 0.000049272 -0.000028900 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442953 RMS 0.000171045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000385153 RMS 0.000148742 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.54D-07 DEPred=-1.40D-06 R= 6.09D-01 SS= 1.41D+00 RLast= 5.96D-03 DXNew= 8.4853D-01 1.7885D-02 Trust test= 6.09D-01 RLast= 5.96D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22546 R2 0.02000 0.15839 R3 0.02000 0.04506 0.15839 A1 -0.00282 0.00396 0.00396 0.14518 A2 -0.00282 0.00396 0.00396 -0.01482 0.14518 A3 0.00564 -0.00792 -0.00792 0.02964 0.02964 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10072 D1 0.00000 0.00230 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.06904 0.11333 0.16000 0.18612 Eigenvalues --- 0.24483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.37247632D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62453 0.55692 -0.18145 Iteration 1 RMS(Cart)= 0.00050086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25851 -0.00039 -0.00089 -0.00074 -0.00163 2.25688 R2 2.25674 0.00006 0.00061 -0.00033 0.00028 2.25701 R3 2.25674 0.00006 0.00061 -0.00033 0.00028 2.25701 A1 2.09429 0.00000 0.00040 -0.00036 0.00004 2.09433 A2 2.09429 0.00000 0.00040 -0.00036 0.00004 2.09433 A3 2.09460 0.00000 -0.00081 0.00073 -0.00008 2.09452 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.001112 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-3.603572D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1952 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.1942 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.1942 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.9942 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9942 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0116 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.025300 0.000000 2 1 0 0.000000 1.220452 0.000000 3 1 0 -1.034280 -0.571702 0.000000 4 1 0 1.034280 -0.571702 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195152 0.000000 3 H 1.194214 2.069192 0.000000 4 H 1.194214 2.069192 2.068561 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 -0.000143 2 1 0 0.000000 0.000000 1.195009 3 1 0 0.000000 1.034280 -0.597146 4 1 0 0.000000 -1.034280 -0.597146 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3826994 234.1921009 117.1436807 ********************************************************************** 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 -- -6.73054 -0.51762 -0.35686 -0.35672 Alpha virt. eigenvalues -- -0.07459 0.18846 0.18864 0.19183 0.40227 Alpha virt. eigenvalues -- 0.40237 0.46360 0.60789 1.09327 1.14226 Alpha virt. eigenvalues -- 1.14268 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849441 0.401008 0.401078 0.401078 2 H 0.401008 0.628176 -0.023334 -0.023334 3 H 0.401078 -0.023334 0.628052 -0.023356 4 H 0.401078 -0.023334 -0.023356 0.628052 Mulliken atomic charges: 1 1 B -0.052605 2 H 0.017484 3 H 0.017561 4 H 0.017561 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 34.5356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2611 YY= -9.3143 ZZ= -9.3152 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3691 YY= -0.6841 ZZ= -0.6850 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0752 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0016 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0793 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4137 YYYY= -23.5422 ZZZZ= -23.5584 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3468 XXZZ= -5.3499 YYZZ= -7.8508 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412324408010D+00 E-N=-7.496180918873D+01 KE= 2.612363831193D+01 Symmetry A1 KE= 2.468190573468D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.227759916909D-33 Symmetry B2 KE= 1.441732577246D+00 1|1|UNPC-CHWS-LAP74|FOpt|RB3LYP|3-21G|B1H3|CIF110|18-Feb-2013|0||# opt b3lyp/3-21g geom=connectivity||BH3 Optimisation2||0,1|B,0.,0.02529997 07,0.|H,0.,1.2204524012,0.|H,-1.0342803,-0.5717023159,0.|H,1.0342803,- 0.5717023159,0.||Version=EM64W-G09RevC.01|State=1-A1|HF=-26.4622642|RM SD=4.595e-009|RMSF=1.710e-004|Dipole=0.,-0.0004607,0.|Quadrupole=-0.50 86153,-0.5092836,1.0178989,0.,0.,0.|PG=C02V [C2(H1B1),SGV(H2)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 18 15:33:10 2013.