Entering Link 1 = C:\G09W\l1.exe PID= 1644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Feb-2010 ****************************************** %chk=F:\y3 comp labs\mod2\BH3BCl3\csy07BH3optfreq.chk ---------------------------------------- # b3lyp/3-21g geom=connectivity opt freq ---------------------------------------- 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 opt freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.83333 0.27273 0. H 2.33333 0.27273 0. H 0.08333 1.57177 0. H 0.08333 -1.02631 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.833333 0.272727 0.000000 2 1 0 2.333333 0.272727 0.000000 3 1 0 0.083333 1.571765 0.000000 4 1 0 0.083333 -1.026311 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.598076 0.000000 4 H 1.500000 2.598076 2.598076 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.500000 0.000000 3 1 0 -1.299038 -0.750000 0.000000 4 1 0 1.299038 -0.750000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5792885 148.5792885 74.2896442 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 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 5.9028132837 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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=913416. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.3829691154 A.U. after 9 cycles Convg = 0.4092D-08 -V/T = 2.0350 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.81236 -0.47602 -0.32819 -0.32819 Alpha virt. eigenvalues -- -0.08769 0.04379 0.10608 0.10608 0.43533 Alpha virt. eigenvalues -- 0.43533 0.43717 0.71968 0.96026 1.01384 Alpha virt. eigenvalues -- 1.01384 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.980453 0.349382 0.349382 0.349382 2 H 0.349382 0.665183 -0.012048 -0.012048 3 H 0.349382 -0.012048 0.665183 -0.012048 4 H 0.349382 -0.012048 -0.012048 0.665183 Mulliken atomic charges: 1 1 B -0.028597 2 H 0.009532 3 H 0.009532 4 H 0.009532 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): = 45.3422 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= -10.1172 YY= -10.1172 ZZ= -8.3308 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5955 YY= -0.5955 ZZ= 1.1910 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6246 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.6246 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.6329 YYYY= -33.6329 ZZZZ= -9.3052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2110 XXZZ= -7.7161 YYZZ= -7.7161 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.902813283719D+00 E-N=-7.130941031553D+01 KE= 2.549148106022D+01 Symmetry A1 KE= 2.429596493887D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.195516121343D+00 Symmetry B2 KE= 1.881376290483D-33 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 0.000000000 0.000000000 2 1 -0.071036367 0.000000000 0.000000000 3 1 0.035518184 -0.061519298 0.000000000 4 1 0.035518183 0.061519299 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071036367 RMS 0.035518184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071036367 RMS 0.046504218 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 Eigenvalues --- 0.00230 0.11333 0.11333 0.11333 0.16000 Eigenvalues --- 0.160001000.00000 RFO step: Lambda=-7.87958186D-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)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138 R2 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138 R3 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071036 0.000450 NO RMS Force 0.046504 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-3.181185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.833333 0.272727 0.000000 2 1 0 2.241677 0.272727 0.000000 3 1 0 0.129161 1.492389 0.000000 4 1 0 0.129161 -0.946934 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.408344 0.000000 3 H 1.408344 2.439323 0.000000 4 H 1.408344 2.439323 2.439323 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.408344 0.000000 3 1 0 1.219662 -0.704172 0.000000 4 1 0 -1.219662 -0.704172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 168.5479242 168.5479242 84.2739621 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 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 6.2869732562 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 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') (?A) (?A) Virtual (A2") (A1') (?A) (?A) (?A) (?A) (A2") (A1') (A1') (?A) (?A) 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=913416. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4176728330 A.U. after 10 cycles Convg = 0.6439D-09 -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 0.000000000 0.000000000 2 1 -0.061463751 0.000000000 0.000000000 3 1 0.030731875 -0.053229170 0.000000000 4 1 0.030731875 0.053229170 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061463751 RMS 0.030731875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061463751 RMS 0.040237470 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 0.09397 R2 -0.01935 0.09397 R3 -0.01935 -0.01935 0.09397 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 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)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66138 -0.06146 -0.34641 0.00000 -0.34641 2.31497 R2 2.66138 -0.06146 -0.34641 0.00000 -0.34641 2.31497 R3 2.66138 -0.06146 -0.34641 0.00000 -0.34641 2.31497 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.061464 0.000450 NO RMS Force 0.040237 0.000300 NO Maximum Displacement 0.346410 0.001800 NO RMS Displacement 0.226779 0.001200 NO Predicted change in Energy=-5.392685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.833333 0.272727 0.000000 2 1 0 2.058365 0.272727 0.000000 3 1 0 0.220818 1.333636 0.000000 4 1 0 0.220818 -0.788181 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.225031 0.000000 3 H 1.225031 2.121817 0.000000 4 H 1.225031 2.121817 2.121817 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.225031 0.000000 3 1 0 1.060908 -0.612516 0.000000 4 1 0 -1.060908 -0.612516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 222.7646684 222.7646684 111.3823342 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 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 7.2277490304 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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=913416. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4610352782 A.U. after 9 cycles Convg = 0.2181D-08 -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 0.000000000 0.000000000 2 1 -0.013768540 0.000000000 0.000000000 3 1 0.006884270 -0.011923905 0.000000000 4 1 0.006884270 0.011923905 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013768540 RMS 0.006884270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013768540 RMS 0.009013625 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 0.12145 R2 0.00812 0.12145 R3 0.00812 0.00812 0.12145 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11333 0.11333 0.13768 0.16000 Eigenvalues --- 0.160001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.17207. Iteration 1 RMS(Cart)= 0.03902094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.44D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31497 -0.01377 -0.05961 0.00000 -0.05961 2.25537 R2 2.31497 -0.01377 -0.05961 0.00000 -0.05961 2.25537 R3 2.31497 -0.01377 -0.05961 0.00000 -0.05961 2.25537 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013769 0.000450 NO RMS Force 0.009014 0.000300 NO Maximum Displacement 0.059605 0.001800 NO RMS Displacement 0.039021 0.001200 NO Predicted change in Energy=-1.728292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.833333 0.272727 0.000000 2 1 0 2.026823 0.272727 0.000000 3 1 0 0.236588 1.306320 0.000000 4 1 0 0.236588 -0.760865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193490 2.067185 0.000000 4 H 1.193490 2.067185 2.067185 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.193490 0.000000 3 1 0 1.033592 -0.596745 0.000000 4 1 0 -1.033592 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6948253 234.6948253 117.3474126 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 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 7.4187658791 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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=913416. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622633796 A.U. after 8 cycles Convg = 0.2252D-08 -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 0.000000000 0.000000000 2 1 0.000413434 0.000000000 0.000000000 3 1 -0.000206717 0.000358045 0.000000000 4 1 -0.000206717 -0.000358045 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413434 RMS 0.000206717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000413434 RMS 0.000270656 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= -1.23D-03 DEPred=-1.73D-03 R= 7.11D-01 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0972D-01 Trust test= 7.11D-01 RLast= 1.03D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15486 R2 0.04153 0.15486 R3 0.04153 0.04153 0.15486 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11333 0.11333 0.16000 0.16000 Eigenvalues --- 0.237931000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02701. Iteration 1 RMS(Cart)= 0.00105389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.08D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25537 0.00041 0.00161 0.00000 0.00161 2.25698 R2 2.25537 0.00041 0.00161 0.00000 0.00161 2.25698 R3 2.25537 0.00041 0.00161 0.00000 0.00161 2.25698 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000271 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-1.071764D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1935 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.1935 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.1935 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -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 0.833333 0.272727 0.000000 2 1 0 2.026823 0.272727 0.000000 3 1 0 0.236588 1.306320 0.000000 4 1 0 0.236588 -0.760865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193490 2.067185 0.000000 4 H 1.193490 2.067185 2.067185 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.193490 0.000000 3 1 0 1.033592 -0.596745 0.000000 4 1 0 -1.033592 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6948253 234.6948253 117.3474126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73023 -0.51778 -0.35689 -0.35689 Alpha virt. eigenvalues -- -0.07455 0.18879 0.18879 0.19236 0.40227 Alpha virt. eigenvalues -- 0.40227 0.46368 0.60743 1.09410 1.14318 Alpha virt. eigenvalues -- 1.14318 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849082 0.401227 0.401227 0.401227 2 H 0.401227 0.627952 -0.023383 -0.023383 3 H 0.401227 -0.023383 0.627952 -0.023383 4 H 0.401227 -0.023383 -0.023383 0.627952 Mulliken atomic charges: 1 1 B -0.052762 2 H 0.017587 3 H 0.017587 4 H 0.017587 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): = 34.5012 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= -9.3114 YY= -9.3114 ZZ= -7.2571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6847 ZZ= 1.3695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0771 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0771 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5184 YYYY= -23.5184 ZZZZ= -7.4069 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8395 XXZZ= -5.3410 YYZZ= -5.3410 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418765879129D+00 E-N=-7.497707202949D+01 KE= 2.612664831597D+01 Symmetry A1 KE= 2.468419488488D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.442453431092D+00 Symmetry B2 KE= 2.255434394153D-33 1|1|UNPC-CH-LAPTOP-10|FOpt|RB3LYP|3-21G|B1H3|CSY07|07-Feb-2010|0||# b3 lyp/3-21g geom=connectivity opt freq||BH3 opt freq||0,1|B,0.8333332975 ,0.2727272688,0.|H,2.0268229,0.2727272709,0.|H,0.2365884943,1.30631958 26,0.|H,0.2365884981,-0.7608650473,0.||Version=IA32W-G09RevA.02|State= 1-A1'|HF=-26.4622634|RMSD=2.252e-009|RMSF=2.067e-004|Dipole=0.,0.,0.|Q uadrupole=-0.5090944,-0.5090944,1.0181888,0.,0.,0.|PG=D03H [O(B1),3C2( H1)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 07 14:30:20 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ BH3 opt freq ------------ Redundant internal coordinates taken from checkpoint file: F:\y3 comp labs\mod2\BH3BCl3\csy07BH3optfreq.chk Charge = 0 Multiplicity = 1 B,0,0.8333332975,0.2727272688,0. H,0,2.0268229,0.2727272709,0. H,0,0.2365884943,1.3063195826,0. H,0,0.2365884981,-0.7608650473,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1935 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1935 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1935 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.833333 0.272727 0.000000 2 1 0 2.026823 0.272727 0.000000 3 1 0 0.236588 1.306320 0.000000 4 1 0 0.236588 -0.760865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193490 2.067185 0.000000 4 H 1.193490 2.067185 2.067185 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.193490 0.000000 3 1 0 1.033592 -0.596745 0.000000 4 1 0 -1.033592 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6948253 234.6948253 117.3474126 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 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 7.4187658791 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the checkpoint file: F:\y3 comp labs\mod2\BH3BCl3\csy07 BH3optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') 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=913416. SCF Done: E(RB3LYP) = -26.4622633796 A.U. after 1 cycles Convg = 0.1186D-09 -V/T = 2.0128 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=808158. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 4.89D-16 1.11D-08 XBig12= 7.90D+00 2.26D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.89D-16 1.11D-08 XBig12= 4.28D-02 1.10D-01. 6 vectors produced by pass 2 Test12= 4.89D-16 1.11D-08 XBig12= 7.73D-05 5.06D-03. 6 vectors produced by pass 3 Test12= 4.89D-16 1.11D-08 XBig12= 1.10D-07 1.79D-04. 3 vectors produced by pass 4 Test12= 4.89D-16 1.11D-08 XBig12= 6.80D-11 4.20D-06. 3 vectors produced by pass 5 Test12= 4.89D-16 1.11D-08 XBig12= 2.16D-15 2.89D-08. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 12.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73023 -0.51778 -0.35689 -0.35689 Alpha virt. eigenvalues -- -0.07455 0.18879 0.18879 0.19236 0.40227 Alpha virt. eigenvalues -- 0.40227 0.46368 0.60743 1.09410 1.14318 Alpha virt. eigenvalues -- 1.14318 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849082 0.401227 0.401227 0.401227 2 H 0.401227 0.627952 -0.023383 -0.023383 3 H 0.401227 -0.023383 0.627952 -0.023383 4 H 0.401227 -0.023383 -0.023383 0.627952 Mulliken atomic charges: 1 1 B -0.052762 2 H 0.017587 3 H 0.017587 4 H 0.017587 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 APT atomic charges: 1 1 B 0.482313 2 H -0.160763 3 H -0.160769 4 H -0.160769 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 34.5012 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= -9.3114 YY= -9.3114 ZZ= -7.2571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6847 ZZ= 1.3695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0771 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0771 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5184 YYYY= -23.5184 ZZZZ= -7.4069 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8395 XXZZ= -5.3410 YYZZ= -5.3410 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418765879129D+00 E-N=-7.497707202153D+01 KE= 2.612664831171D+01 Symmetry A1 KE= 2.468419488175D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.442453429968D+00 Symmetry B2 KE= 2.255434392591D-33 Exact polarizability: 14.967 0.000 14.967 0.000 0.000 8.076 Approx polarizability: 17.830 0.000 17.830 0.000 0.000 9.295 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -66.7784 -66.3762 -66.3759 -0.0018 0.0032 0.2122 Low frequencies --- 1144.1475 1203.6410 1203.6420 Diagonal vibrational polarizability: 0.6013534 0.6012834 1.9090994 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1144.1475 1203.6410 1203.6420 Red. masses -- 1.2531 1.1085 1.1085 Frc consts -- 0.9665 0.9462 0.9462 IR Inten -- 92.8666 12.3148 12.3173 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.14 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 5 6 A1' E' E' Frequencies -- 2598.4275 2737.4392 2737.4399 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 4.0092 4.9714 4.9714 IR Inten -- 0.0000 103.7400 103.7332 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.68974 7.68974 15.37947 X -0.33101 0.94363 0.00000 Y 0.94363 0.33101 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.26356 11.26356 5.63178 Rotational constants (GHZ): 234.69483 234.69483 117.34741 Zero-point vibrational energy 69531.4 (Joules/Mol) 16.61840 (Kcal/Mol) Vibrational temperatures: 1646.17 1731.77 1731.77 3738.55 3938.56 (Kelvin) 3938.56 Zero-point correction= 0.026483 (Hartree/Particle) Thermal correction to Energy= 0.029370 Thermal correction to Enthalpy= 0.030314 Thermal correction to Gibbs Free Energy= 0.008928 Sum of electronic and zero-point Energies= -26.435780 Sum of electronic and thermal Energies= -26.432894 Sum of electronic and thermal Enthalpies= -26.431949 Sum of electronic and thermal Free Energies= -26.453335 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.430 6.613 45.010 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.012 Vibrational 16.652 0.652 0.134 Q Log10(Q) Ln(Q) Total Bot 0.782077D-04 -4.106750 -9.456142 Total V=0 0.118742D+09 8.074604 18.592463 Vib (Bot) 0.665275D-12 -12.176999 -28.038575 Vib (V=0) 0.101008D+01 0.004356 0.010030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.568954D+02 1.755077 4.041215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000413434 0.000000000 0.000000000 3 1 -0.000206717 0.000358045 0.000000000 4 1 -0.000206717 -0.000358045 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413434 RMS 0.000206717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000413434 RMS 0.000270656 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25457 R2 0.00147 0.25457 R3 0.00147 0.00147 0.25457 A1 0.00474 0.00474 -0.00948 0.05607 A2 0.00474 -0.00948 0.00474 -0.02804 0.05607 A3 -0.00948 0.00474 0.00474 -0.02804 -0.02804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05607 D1 0.00000 0.05004 Eigenvalues --- 0.05004 0.08292 0.08292 0.25428 0.25428 Eigenvalues --- 0.257511000.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00105104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25537 0.00041 0.00000 0.00161 0.00161 2.25697 R2 2.25537 0.00041 0.00000 0.00161 0.00161 2.25697 R3 2.25537 0.00041 0.00000 0.00161 0.00161 2.25697 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000271 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-9.956490D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1935 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.1935 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.1935 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -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 1|1|UNPC-CH-LAPTOP-10|Freq|RB3LYP|3-21G|B1H3|CSY07|07-Feb-2010|0||#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq||BH3 opt freq||0,1|B,0.8333332975,0.2727272688,0.|H,2.0268229,0.2727272709,0.| H,0.2365884943,1.3063195826,0.|H,0.2365884981,-0.7608650473,0.||Versio n=IA32W-G09RevA.02|State=1-A1'|HF=-26.4622634|RMSD=1.186e-010|RMSF=2.0 67e-004|ZeroPoint=0.0264831|Thermal=0.0293697|Dipole=0.,0.,0.|DipoleDe riv=0.4857563,0.,0.,0.,0.4857955,0.,0.,0.,0.4753882,-0.2429873,0.,0.,0 .,-0.0808699,0.,0.,0.,-0.158432,-0.1213919,0.0701963,0.,0.0701944,-0.2 024604,0.,0.,0.,-0.1584551,-0.1213919,-0.0701963,0.,-0.0701944,-0.2024 604,0.,0.,0.,-0.1584551|Polar=14.9670394,0.,14.9665268,0.,0.,8.0756571 |PG=D03H [O(B1),3C2(H1)]|NImag=0||0.42100117,0.,0.42100061,0.,0.,0.117 50315,-0.24216909,0.,0.,0.25456663,0.,-0.03849950,0.,0.,0.03289240,0., 0.,-0.03917100,0.,0.,0.01294498,-0.08941647,0.08819124,0.,-0.00619862, 0.01747009,0.,0.08831096,0.08819151,-0.19125112,0.,-0.00187815,0.00280 340,0.,-0.09598776,0.19914807,0.,0.,-0.03916854,0.,0.,0.01311301,0.,0. ,0.01294498,-0.08941647,-0.08819124,0.,-0.00619862,-0.01747009,0.,0.00 730440,0.00967412,0.,0.08831096,-0.08819151,-0.19125112,0.,0.00187815, 0.00280340,0.,-0.00967412,-0.01069962,0.,0.09598776,0.19914807,0.,0.,- 0.03916854,0.,0.,0.01311301,0.,0.,0.01311301,0.,0.,0.01294498||0.,0.,0 .,-0.00041343,0.,0.,0.00020672,-0.00035804,0.,0.00020672,0.00035804,0. |||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 07 14:30:31 2010.