Entering Link 1 = C:\G09W\l1.exe PID= 456. 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 08-Oct-2012 ****************************************** %chk=H:\3rd year lab\BH3_OPT_basis6-31G.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0.00001 0. H 1.5 0.00001 0. H -0.75 -1.29909 0. H -0.75 1.29901 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) 1.5001 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9988 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0007 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0005 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 0.000012 0.000000 2 1 0 1.500000 0.000012 0.000000 3 1 0 -0.750000 -1.299088 0.000000 4 1 0 -0.750000 1.299013 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.500054 2.598107 0.000000 4 H 1.499968 2.598058 2.598101 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 148.5814342 148.5743085 74.2889356 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9027851363 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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. Symmetry not 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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.5339346855 A.U. after 9 cycles Convg = 0.4066D-08 -V/T = 2.0339 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.85744 -0.47092 -0.32274 -0.32273 Alpha virt. eigenvalues -- -0.07931 0.03610 0.10099 0.10100 0.41795 Alpha virt. eigenvalues -- 0.42141 0.42141 0.53539 0.78718 0.81407 Alpha virt. eigenvalues -- 0.81408 1.20081 1.20082 1.35780 1.36469 Alpha virt. eigenvalues -- 1.36473 2.02306 2.12158 2.15114 2.15117 Alpha virt. eigenvalues -- 2.22446 2.22447 2.50635 2.70565 2.70569 Alpha virt. eigenvalues -- 3.49117 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.798226 0.353118 0.353115 0.353123 2 H 0.353118 0.724761 -0.015202 -0.015203 3 H 0.353115 -0.015202 0.724766 -0.015201 4 H 0.353123 -0.015203 -0.015201 0.724745 Mulliken atomic charges: 1 1 B 0.142417 2 H -0.047475 3 H -0.047478 4 H -0.047464 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): = 44.7391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8912 YY= -9.8912 ZZ= -7.9712 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6400 YY= -0.6400 ZZ= 1.2800 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5080 YYY= 0.0003 ZZZ= 0.0000 XYY= -0.5080 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.2829 YYYY= -33.2832 ZZZZ= -8.3714 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.0943 XXZZ= -7.5008 YYZZ= -7.5009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 5.902785136280D+00 E-N=-7.171101650483D+01 KE= 2.566512098648D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000002825 -0.000007046 0.000000000 2 1 -0.073302602 0.000000310 0.000000000 3 1 0.036653081 0.063485152 0.000000000 4 1 0.036652346 -0.063478415 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.073302602 RMS 0.036651498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073306295 RMS 0.047988076 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 0.11331 R3 0.00000 0.00000 0.11334 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 0.11331 0.11333 0.11334 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.23719914D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07330 0.00000 -0.17320 -0.17320 2.66139 R2 2.83469 -0.07331 0.00000 -0.17322 -0.17322 2.66147 R3 2.83453 -0.07330 0.00000 -0.17319 -0.17319 2.66134 A1 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A2 2.09441 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073306 0.000450 NO RMS Force 0.047988 0.000300 NO Maximum Displacement 0.173206 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-3.298971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000002 0.000007 0.000000 2 1 0 1.408343 0.000008 0.000000 3 1 0 -0.704168 -1.219708 0.000000 4 1 0 -0.704173 1.219642 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.408345 0.000000 3 H 1.408388 2.439346 0.000000 4 H 1.408320 2.439310 2.439350 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 168.5497755 168.5426483 84.2731059 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.2869413232 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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. Symmetry not 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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.5696183168 A.U. after 8 cycles Convg = 0.5566D-08 -V/T = 2.0295 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000446 -0.000009646 0.000000000 2 1 -0.062949610 0.000000347 0.000000000 3 1 0.031476313 0.054521950 0.000000000 4 1 0.031473743 -0.054512652 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.062949610 RMS 0.031475229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062955551 RMS 0.041210748 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= -3.57D-02 DEPred=-3.30D-02 R= 1.08D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09548 R2 -0.01785 0.09545 R3 -0.01785 -0.01785 0.09549 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= 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)= 0.13093073 RMS(Int)= 0.09584795 Iteration 2 RMS(Cart)= 0.09584795 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66139 -0.06295 -0.34641 0.00000 -0.34641 2.31498 R2 2.66147 -0.06296 -0.34645 0.00000 -0.34645 2.31502 R3 2.66134 -0.06295 -0.34638 0.00000 -0.34638 2.31496 A1 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A2 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09440 A3 2.09441 0.00000 0.00001 0.00000 0.00001 2.09442 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.062956 0.000450 NO RMS Force 0.041211 0.000300 NO Maximum Displacement 0.346412 0.001800 NO RMS Displacement 0.226779 0.001200 NO Predicted change in Energy=-5.466136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000006 -0.000002 0.000000 2 1 0 1.225030 0.000000 0.000000 3 1 0 -0.612503 -1.060949 0.000000 4 1 0 -0.612521 1.060899 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.225036 0.000000 3 H 1.225056 2.121825 0.000000 4 H 1.225025 2.121815 2.121847 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 222.7660889 222.7580439 111.3810332 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.2277068195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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. Symmetry not 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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6139406154 A.U. after 9 cycles Convg = 0.7107D-08 -V/T = 2.0149 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000002308 -0.000011731 0.000000000 2 1 -0.014532349 0.000000662 0.000000000 3 1 0.007267557 0.012594009 0.000000000 4 1 0.007262485 -0.012582940 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014532349 RMS 0.007266876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014540511 RMS 0.009514573 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 0.12214 R2 0.00881 0.12212 R3 0.00882 0.00881 0.12215 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11332 0.11333 0.13977 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18333. Iteration 1 RMS(Cart)= 0.04157450 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31498 -0.01453 -0.06351 0.00001 -0.06349 2.25149 R2 2.31502 -0.01454 -0.06351 -0.00006 -0.06357 2.25145 R3 2.31496 -0.01453 -0.06350 0.00004 -0.06346 2.25151 A1 2.09437 0.00000 0.00000 0.00002 0.00002 2.09439 A2 2.09440 0.00000 0.00000 0.00001 0.00001 2.09440 A3 2.09442 0.00000 0.00000 -0.00003 -0.00003 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014541 0.000450 NO RMS Force 0.009515 0.000300 NO Maximum Displacement 0.063485 0.001800 NO RMS Displacement 0.041574 0.001200 NO Predicted change in Energy=-1.923420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000001 -0.000017 0.000000 2 1 0 1.191435 -0.000010 0.000000 3 1 0 -0.595695 -1.031821 0.000000 4 1 0 -0.595739 1.031797 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191437 0.000000 3 H 1.191416 2.063606 0.000000 4 H 1.191445 2.063641 2.063618 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 235.5106499 235.5011624 117.7529530 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4315740630 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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. Symmetry not 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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153226399 A.U. after 8 cycles Convg = 0.7353D-08 -V/T = 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000004030 0.000010667 0.000000000 2 1 0.000431238 0.000000959 0.000000000 3 1 -0.000221536 -0.000381853 0.000000000 4 1 -0.000213732 0.000370227 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431238 RMS 0.000216744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000441463 RMS 0.000283752 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= -1.38D-03 DEPred=-1.92D-03 R= 7.19D-01 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2999D-01 Trust test= 7.19D-01 RLast= 1.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15409 R2 0.04082 0.15419 R3 0.04074 0.04080 0.15406 A1 0.00001 0.00001 0.00001 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 -0.00001 -0.00001 -0.00001 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11332 0.11333 0.16000 0.16000 Eigenvalues --- 0.23568 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02680. Iteration 1 RMS(Cart)= 0.00111445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25149 0.00043 0.00170 -0.00002 0.00168 2.25317 R2 2.25145 0.00044 0.00170 0.00007 0.00177 2.25322 R3 2.25151 0.00043 0.00170 -0.00005 0.00165 2.25316 A1 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000284 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-1.189276D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1914 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.1914 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.1914 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 119.9995 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0005 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -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 -0.000001 -0.000017 0.000000 2 1 0 1.191435 -0.000010 0.000000 3 1 0 -0.595695 -1.031821 0.000000 4 1 0 -0.595739 1.031797 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191437 0.000000 3 H 1.191416 2.063606 0.000000 4 H 1.191445 2.063641 2.063618 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 235.5106499 235.5011624 117.7529530 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.77112 -0.51267 -0.35088 -0.35088 Alpha virt. eigenvalues -- -0.06602 0.16878 0.17950 0.17950 0.38103 Alpha virt. eigenvalues -- 0.38103 0.44421 0.47361 0.90367 0.90368 Alpha virt. eigenvalues -- 0.91361 1.17084 1.17084 1.57674 1.62153 Alpha virt. eigenvalues -- 1.62156 2.00617 2.21238 2.39322 2.39323 Alpha virt. eigenvalues -- 2.55365 2.55367 3.00375 3.24688 3.24691 Alpha virt. eigenvalues -- 3.46191 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672719 0.410967 0.410968 0.410965 2 H 0.410967 0.671392 -0.025451 -0.025449 3 H 0.410968 -0.025451 0.671392 -0.025450 4 H 0.410965 -0.025449 -0.025450 0.671397 Mulliken atomic charges: 1 1 B 0.094381 2 H -0.031459 3 H -0.031459 4 H -0.031463 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): = 33.7963 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= -9.0141 YY= -9.0141 ZZ= -6.9743 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1127 YYY= 0.0003 ZZZ= 0.0000 XYY= -0.1127 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5056 YYYY= -22.5055 ZZZZ= -6.6171 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5019 XXZZ= -5.0842 YYZZ= -5.0842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.431574063030D+00 E-N=-7.543807369691D+01 KE= 2.632062237070D+01 1|1|UNPC-CHWS-LAP74|FOpt|RB3LYP|6-31G(d,p)|B1H3|HR610|08-Oct-2012|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||BH3 optimisation||0,1| B,-0.0000014015,-0.0000165071,-0.0000000002|H,1.1914352883,-0.00001019 26,0.0000000001|H,-0.5956953744,-1.0318212027,0.0000000001|H,-0.595738 5124,1.0317969023,0.0000000001||Version=EM64W-G09RevC.01|HF=-26.615322 6|RMSD=7.353e-009|RMSF=2.167e-004|Dipole=0.0000012,-0.0000111,0.|Quadr upole=-0.5055062,-0.5055089,1.0110151,0.0000007,0.,0.|PG=CS [SG(B1H3)] ||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 08 14:47:09 2012.