Entering Link 1 = C:\G09W\l1.exe PID= 3388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 01-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\cg507\3rdyearlab\bh3optimisation.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 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -3.13739 -0.09509 0. H -1.71739 0.04348 0. H -3.88739 1.20395 0. H -3.96739 -1.25556 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4267 estimate D2E/DX2 ! ! R2 R(1,3) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.4267 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.4267 estimate D2E/DX2 ! ! A2 A(2,1,4) 131.1466 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.4267 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.137391 -0.095086 0.000000 2 1 0 -1.717391 0.043478 0.000000 3 1 0 -3.887391 1.203952 0.000000 4 1 0 -3.967391 -1.255560 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.426745 0.000000 3 H 1.500000 2.460813 0.000000 4 H 1.426745 2.598076 2.460813 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.040000 2 1 0 0.000000 1.299038 0.630000 3 1 0 0.000000 0.000000 -1.460000 4 1 0 0.000000 -1.299038 0.630000 --------------------------------------------------------------------- Rotational constants (GHZ): 170.6299561 148.5792863 79.4215008 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 262144 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 6.1066712676 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 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) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) 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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4001036543 A.U. after 10 cycles Convg = 0.8685D-09 -V/T = 2.0326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.80092 -0.48250 -0.34676 -0.31721 Alpha virt. eigenvalues -- -0.08579 0.06313 0.09812 0.14606 0.42834 Alpha virt. eigenvalues -- 0.43177 0.44096 0.70904 0.96808 1.02226 Alpha virt. eigenvalues -- 1.03111 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.961353 0.359824 0.353868 0.359824 2 H 0.359824 0.649042 -0.015850 -0.009956 3 H 0.353868 -0.015850 0.676844 -0.015850 4 H 0.359824 -0.009956 -0.015850 0.649042 Mulliken atomic charges: 1 1 B -0.034869 2 H 0.016940 3 H 0.000989 4 H 0.016940 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): = 43.4965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2517 Tot= 0.2517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1772 YY= -9.7422 ZZ= -10.2844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2241 YY= -0.3409 ZZ= -0.8831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1657 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1895 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5820 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0312 YYYY= -31.8251 ZZZZ= -31.6121 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4270 XXZZ= -7.1939 YYZZ= -10.8827 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.106671267632D+00 E-N=-7.180514473825D+01 KE= 2.556703072496D+01 Symmetry A1 KE= 2.432502934436D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 3.667725827565D-33 Symmetry B2 KE= 1.242001380600D+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 -0.013738749 0.023796213 0.000000000 2 1 -0.063834497 -0.012898427 0.000000000 3 1 0.034485630 -0.059730866 0.000000000 4 1 0.043087616 0.048833081 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063834497 RMS 0.034149760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068971262 RMS 0.043695158 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 0.13461 R2 0.00000 0.11333 R3 0.00000 0.00000 0.13461 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 0.13461 0.13461 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-6.84444733D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.11192333 RMS(Int)= 0.00078941 Iteration 2 RMS(Cart)= 0.00085065 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69616 -0.06479 0.00000 -0.16141 -0.16141 2.53475 R2 2.83459 -0.06897 0.00000 -0.19196 -0.19196 2.64263 R3 2.69616 -0.06479 0.00000 -0.16141 -0.16141 2.53475 A1 1.99712 0.00597 0.00000 0.01321 0.01321 2.01033 A2 2.28894 -0.01193 0.00000 -0.02642 -0.02642 2.26252 A3 1.99712 0.00597 0.00000 0.01321 0.01321 2.01033 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.068971 0.000450 NO RMS Force 0.043695 0.000300 NO Maximum Displacement 0.172520 0.001800 NO RMS Displacement 0.111984 0.001200 NO Predicted change in Energy=-2.894747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.145280 -0.081422 0.000000 2 1 0 -1.808685 0.031199 0.000000 3 1 0 -3.844490 1.129645 0.000000 4 1 0 -3.911110 -1.182637 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.341332 0.000000 3 H 1.398420 2.313241 0.000000 4 H 1.341332 2.427672 2.313241 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 0.032111 2 1 0 0.000000 1.213836 0.602876 3 1 0 0.000000 0.000000 -1.366308 4 1 0 0.000000 -1.213836 0.602876 --------------------------------------------------------------------- Rotational constants (GHZ): 192.6907325 170.1696225 90.3656428 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 262144 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 6.5127150668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 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) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4316652225 A.U. after 9 cycles Convg = 0.8658D-08 -V/T = 2.0274 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 -0.013331520 0.023090871 0.000000000 2 1 -0.049746553 -0.010783090 0.000000000 3 1 0.028866365 -0.049998013 0.000000000 4 1 0.034211708 0.037690232 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049998013 RMS 0.027727807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057732732 RMS 0.035078609 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= -3.16D-02 DEPred=-2.89D-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 0.12312 R2 -0.01800 0.09021 R3 -0.01150 -0.01800 0.12312 A1 0.00317 0.00336 0.00317 0.15963 A2 -0.00634 -0.00672 -0.00634 0.00074 0.15853 A3 0.00317 0.00336 0.00317 -0.00037 0.00074 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15963 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.584 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.94526. Iteration 1 RMS(Cart)= 0.13256954 RMS(Int)= 0.08984562 Iteration 2 RMS(Cart)= 0.08912814 RMS(Int)= 0.00010508 Iteration 3 RMS(Cart)= 0.00010518 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53475 -0.05048 -0.31398 0.00000 -0.31398 2.22077 R2 2.64263 -0.05773 -0.37341 0.00000 -0.37341 2.26922 R3 2.53475 -0.05048 -0.31398 0.00000 -0.31398 2.22077 A1 2.01033 0.00555 0.02570 0.00000 0.02570 2.03603 A2 2.26252 -0.01110 -0.05140 0.00000 -0.05140 2.21112 A3 2.01033 0.00555 0.02570 0.00000 0.02570 2.03603 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.057733 0.000450 NO RMS Force 0.035079 0.000300 NO Maximum Displacement 0.334918 0.001800 NO RMS Displacement 0.218152 0.001200 NO Predicted change in Energy=-4.122698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.159095 -0.057493 0.000000 2 1 0 -1.985916 0.011054 0.000000 3 1 0 -3.759505 0.982447 0.000000 4 1 0 -3.805049 -1.039223 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.175181 0.000000 3 H 1.200819 2.022183 0.000000 4 H 1.175181 2.100554 2.022183 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 0.018296 2 1 0 0.000000 1.050277 0.545522 3 1 0 0.000000 0.000000 -1.182524 4 1 0 0.000000 -1.050277 0.545522 --------------------------------------------------------------------- Rotational constants (GHZ): 251.1841664 227.2973175 119.3222499 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 262144 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 7.4816386471 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 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) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4611365167 A.U. after 10 cycles Convg = 0.6814D-09 -V/T = 2.0117 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 -0.010084779 0.017467350 0.000000000 2 1 0.009269417 -0.005614573 0.000000000 3 1 0.000587708 -0.001017941 0.000000000 4 1 0.000227653 -0.010834837 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017467350 RMS 0.007320540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009098772 RMS 0.006379825 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 0.15329 R2 0.01574 0.12627 R3 0.01867 0.01574 0.15329 A1 0.00303 0.00308 0.00303 0.15962 A2 -0.00606 -0.00617 -0.00606 0.00075 0.15849 A3 0.00303 0.00308 0.00303 -0.00038 0.00075 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15962 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11698 0.13461 0.15247 0.16000 Eigenvalues --- 0.18652 RFO step: Lambda=-1.40765125D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05135. Iteration 1 RMS(Cart)= 0.02465719 RMS(Int)= 0.00069640 Iteration 2 RMS(Cart)= 0.00077772 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22077 0.00893 0.01612 0.02809 0.04422 2.26499 R2 2.26922 -0.00118 0.01917 -0.05568 -0.03651 2.23271 R3 2.22077 0.00893 0.01612 0.02809 0.04422 2.26499 A1 2.03603 0.00455 -0.00132 0.02961 0.02829 2.06432 A2 2.21112 -0.00910 0.00264 -0.05922 -0.05658 2.15454 A3 2.03603 0.00455 -0.00132 0.02961 0.02829 2.06432 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009099 0.000450 NO RMS Force 0.006380 0.000300 NO Maximum Displacement 0.041110 0.001800 NO RMS Displacement 0.024725 0.001200 NO Predicted change in Energy=-8.298469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.171655 -0.035738 0.000000 2 1 0 -1.973618 0.000301 0.000000 3 1 0 -3.762405 0.987471 0.000000 4 1 0 -3.801885 -1.055249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.198579 0.000000 3 H 1.181500 2.043101 0.000000 4 H 1.198579 2.111101 2.043101 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 0.005736 2 1 0 0.000000 1.055550 0.573543 3 1 0 0.000000 0.000000 -1.175764 4 1 0 0.000000 -1.055550 0.573543 --------------------------------------------------------------------- Rotational constants (GHZ): 245.7389282 225.0319180 117.4650104 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 262144 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 7.4231456623 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 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) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4619199936 A.U. after 10 cycles Convg = 0.9240D-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 0.001647415 -0.002853406 0.000000000 2 1 -0.002259278 -0.003555680 0.000000000 3 1 -0.003597085 0.006230335 0.000000000 4 1 0.004208949 0.000178752 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006230335 RMS 0.002859289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007194171 RMS 0.003863923 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 2 3 4 DE= -7.83D-04 DEPred=-8.30D-04 R= 9.44D-01 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0067D-01 Trust test= 9.44D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18978 R2 -0.02819 0.17868 R3 0.05517 -0.02819 0.18978 A1 -0.00335 0.00381 -0.00335 0.14719 A2 0.00670 -0.00761 0.00670 0.02561 0.10878 A3 -0.00335 0.00381 -0.00335 -0.01281 0.02561 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14719 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08185 0.13461 0.16000 0.16013 Eigenvalues --- 0.26480 RFO step: Lambda=-7.34483520D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01574. Iteration 1 RMS(Cart)= 0.03508909 RMS(Int)= 0.00052781 Iteration 2 RMS(Cart)= 0.00048594 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26499 -0.00237 -0.00070 -0.00247 -0.00317 2.26182 R2 2.23271 0.00719 0.00057 0.03479 0.03536 2.26807 R3 2.26499 -0.00237 -0.00070 -0.00247 -0.00317 2.26182 A1 2.06432 0.00263 -0.00045 0.02994 0.02949 2.09381 A2 2.15454 -0.00526 0.00089 -0.05987 -0.05898 2.09556 A3 2.06432 0.00263 -0.00045 0.02994 0.02949 2.09381 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007194 0.000450 NO RMS Force 0.003864 0.000300 NO Maximum Displacement 0.049864 0.001800 NO RMS Displacement 0.035160 0.001200 NO Predicted change in Energy=-3.700638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.176826 -0.026782 0.000000 2 1 0 -1.979925 -0.026085 0.000000 3 1 0 -3.776933 1.012633 0.000000 4 1 0 -3.775881 -1.062981 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.196902 0.000000 3 H 1.200213 2.075614 0.000000 4 H 1.196902 2.073791 2.075614 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 0.000565 2 1 0 0.000000 1.036896 0.598412 3 1 0 0.000000 0.000000 -1.199648 4 1 0 0.000000 -1.036896 0.598412 --------------------------------------------------------------------- Rotational constants (GHZ): 233.2018931 232.6557037 116.4642391 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 262144 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 7.3908122120 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 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) (B2) (A1) 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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622429222 A.U. after 8 cycles Convg = 0.9074D-08 -V/T = 2.0134 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 -0.000782404 0.001355164 0.000000000 2 1 -0.001250705 -0.000026693 0.000000000 3 1 0.001384640 -0.002398267 0.000000000 4 1 0.000648470 0.001069796 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398267 RMS 0.001050694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002769280 RMS 0.001242108 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 2 3 4 5 DE= -3.23D-04 DEPred=-3.70D-04 R= 8.73D-01 SS= 1.41D+00 RLast= 8.06D-02 DXNew= 8.4853D-01 2.4166D-01 Trust test= 8.73D-01 RLast= 8.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18614 R2 -0.01779 0.21830 R3 0.05152 -0.01779 0.18614 A1 0.00152 0.01204 0.00152 0.14574 A2 -0.00303 -0.02409 -0.00303 0.02851 0.10298 A3 0.00152 0.01204 0.00152 -0.01426 0.02851 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14574 D1 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06805 0.13461 0.16000 0.20652 Eigenvalues --- 0.25585 RFO step: Lambda=-4.79463505D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.10626. Iteration 1 RMS(Cart)= 0.00642328 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.92D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26182 -0.00125 0.00034 -0.00681 -0.00647 2.25535 R2 2.26807 -0.00277 -0.00376 -0.01094 -0.01470 2.25337 R3 2.26182 -0.00125 0.00034 -0.00681 -0.00647 2.25535 A1 2.09381 0.00002 -0.00313 0.00599 0.00285 2.09667 A2 2.09556 -0.00004 0.00627 -0.01197 -0.00571 2.08985 A3 2.09381 0.00002 -0.00313 0.00599 0.00285 2.09667 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.008897 0.001800 NO RMS Displacement 0.006425 0.001200 NO Predicted change in Energy=-2.862572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.178108 -0.024562 0.000000 2 1 0 -1.984633 -0.027272 0.000000 3 1 0 -3.774325 1.008115 0.000000 4 1 0 -3.772499 -1.059497 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193478 0.000000 3 H 1.192433 2.067613 0.000000 4 H 1.193478 2.064450 2.067613 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 0.000717 2 1 0 0.000000 1.032225 -0.598367 3 1 0 0.000000 0.000000 1.193150 4 1 0 0.000000 -1.032225 -0.598367 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3170242 234.3578503 117.4182289 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 262144 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 7.4210052972 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 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) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) 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=913380. SCF Done: E(RB3LYP) = -26.4622609541 A.U. after 10 cycles Convg = 0.7849D-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 0.000409835 -0.000709854 0.000000000 2 1 0.000454844 0.000240705 0.000000000 3 1 -0.000428800 0.000742703 0.000000000 4 1 -0.000435879 -0.000273554 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742703 RMS 0.000401765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000857599 RMS 0.000438571 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 2 3 4 5 6 DE= -1.80D-05 DEPred=-2.86D-05 R= 6.30D-01 SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6018D-02 Trust test= 6.30D-01 RLast= 1.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19735 R2 -0.00093 0.25255 R3 0.06274 -0.00093 0.19735 A1 -0.00211 0.00432 -0.00211 0.14721 A2 0.00422 -0.00864 0.00422 0.02557 0.10885 A3 -0.00211 0.00432 -0.00211 -0.01279 0.02557 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14721 D1 0.00000 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08233 0.13461 0.16000 0.25280 Eigenvalues --- 0.26080 RFO step: Lambda=-1.17269312D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.27075. Iteration 1 RMS(Cart)= 0.00242678 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25535 0.00045 0.00175 -0.00012 0.00163 2.25698 R2 2.25337 0.00086 0.00398 -0.00038 0.00360 2.25697 R3 2.25535 0.00045 0.00175 -0.00012 0.00163 2.25698 A1 2.09667 -0.00018 -0.00077 -0.00149 -0.00226 2.09440 A2 2.08985 0.00036 0.00154 0.00298 0.00452 2.09438 A3 2.09667 -0.00018 -0.00077 -0.00149 -0.00226 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.003886 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-3.557764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.177394 -0.025799 0.000000 2 1 0 -1.983053 -0.025810 0.000000 3 1 0 -3.774563 1.008528 0.000000 4 1 0 -3.774555 -1.060134 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194341 0.000000 3 H 1.194337 2.068662 0.000000 4 H 1.194341 2.068649 2.068662 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 0.000003 2 1 0 0.000000 1.034325 -0.597177 3 1 0 0.000000 0.000000 1.194340 4 1 0 0.000000 -1.034325 -0.597177 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3625944 234.3588666 117.1803652 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 262144 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 7.4134835857 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 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=913380. SCF Done: E(RB3LYP) = -26.4622644707 A.U. after 6 cycles Convg = 0.9592D-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 0.000001111 -0.000001924 0.000000000 2 1 -0.000000345 0.000000692 0.000000000 3 1 -0.000000340 0.000000588 0.000000000 4 1 -0.000000427 0.000000644 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001041 RMS 0.000000576 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.52D-06 DEPred=-3.56D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 7.00D-03 DXNew= 8.4853D-01 2.0988D-02 Trust test= 9.88D-01 RLast= 7.00D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19761 R2 -0.00109 0.25072 R3 0.06300 -0.00109 0.19761 A1 -0.00246 0.00306 -0.00246 0.14691 A2 0.00492 -0.00612 0.00492 0.02618 0.10764 A3 -0.00246 0.00306 -0.00246 -0.01309 0.02618 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14691 D1 0.00000 0.00230 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.08073 0.13461 0.16000 0.25069 Eigenvalues --- 0.26136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.25343092D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.00119 -0.00119 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25698 0.00000 0.00000 0.00000 0.00000 2.25698 R2 2.25697 0.00000 0.00000 0.00000 0.00000 2.25697 R3 2.25698 0.00000 0.00000 0.00000 0.00000 2.25698 A1 2.09440 0.00000 0.00000 0.00000 -0.00001 2.09440 A2 2.09438 0.00000 0.00001 0.00001 0.00001 2.09439 A3 2.09440 0.00000 0.00000 0.00000 -0.00001 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.198213D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1943 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1943 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0005 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.999 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0005 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.177394 -0.025799 0.000000 2 1 0 -1.983053 -0.025810 0.000000 3 1 0 -3.774563 1.008528 0.000000 4 1 0 -3.774555 -1.060134 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194341 0.000000 3 H 1.194337 2.068662 0.000000 4 H 1.194341 2.068649 2.068662 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 0.000003 2 1 0 0.000000 1.034325 -0.597177 3 1 0 0.000000 0.000000 1.194340 4 1 0 0.000000 -1.034325 -0.597177 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3625944 234.3588666 117.1803652 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73048 -0.51765 -0.35681 -0.35681 Alpha virt. eigenvalues -- -0.07458 0.18859 0.18860 0.19192 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60780 1.09342 1.14259 Alpha virt. eigenvalues -- 1.14260 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849376 0.401085 0.401086 0.401085 2 H 0.401085 0.628070 -0.023349 -0.023350 3 H 0.401086 -0.023349 0.628065 -0.023349 4 H 0.401085 -0.023350 -0.023349 0.628070 Mulliken atomic charges: 1 1 B -0.052633 2 H 0.017543 3 H 0.017546 4 H 0.017543 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): = 34.5294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2604 YY= -9.3142 ZZ= -9.3141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3692 YY= -0.6846 ZZ= -0.6846 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= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0780 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4125 YYYY= -23.5450 ZZZZ= -23.5450 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3470 XXZZ= -5.3471 YYZZ= -7.8483 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413483585725D+00 E-N=-7.496455646575D+01 KE= 2.612417964654D+01 Symmetry A1 KE= 2.468261546435D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.227132928243D-33 Symmetry B2 KE= 1.441564182196D+00 1|1|UNPC-CHWS-LAP10|FOpt|RB3LYP|3-21G|B1H3|CG507|01-Feb-2011|0||# opt b3lyp/3-21g geom=connectivity||BH3 optimisation||0,1|B,-3.1773939955,- 0.0257988386,0.|H,-1.9830525891,-0.0258095368,0.|H,-3.7745625578,1.008 5275029,0.|H,-3.7745554779,-1.060134161,0.||Version=IA32W-G09RevB.01|S tate=1-A1|HF=-26.4622645|RMSD=9.592e-009|RMSF=7.413e-007|Dipole=-0.000 0037,0.0000063,0.|Quadrupole=-0.5089847,-0.508967,1.0179516,-0.0000153 ,0.,0.|PG=C02V [C2(B1H1),SGV(H2)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 01 15:15:55 2011.