Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Oct-2013 ****************************************** %chk=H:\Y3C Inorganic\BH3 opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0.00321 H 0. 1.0376 0.58778 H 0. -1.0376 0.58778 H 0. 0. -1.19159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1909 estimate D2E/DX2 ! ! R2 R(1,3) 1.1909 estimate D2E/DX2 ! ! R3 R(1,4) 1.1948 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.2076 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.3962 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.3962 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 0.000000 0.003207 2 1 0 0.000000 1.037604 0.587776 3 1 0 0.000000 -1.037604 0.587776 4 1 0 0.000000 0.000000 -1.191585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190942 0.000000 3 H 1.190942 2.075208 0.000000 4 H 1.194792 2.059793 2.059793 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.003207 2 1 0 0.000000 1.037604 0.587776 3 1 0 0.000000 -1.037604 0.587776 4 1 0 0.000000 0.000000 -1.191585 --------------------------------------------------------------------- Rotational constants (GHZ): 237.5525880 232.8835338 117.5974454 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4266812759 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.21D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6152930985 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0113 ********************************************************************** 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) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.77137 -0.51256 -0.35250 -0.34910 Alpha virt. eigenvalues -- -0.06605 0.16830 0.17745 0.18133 0.38052 Alpha virt. eigenvalues -- 0.38176 0.44414 0.47384 0.89950 0.90703 Alpha virt. eigenvalues -- 0.91325 1.16947 1.17224 1.57591 1.61441 Alpha virt. eigenvalues -- 1.62698 2.00640 2.21194 2.38671 2.39821 Alpha virt. eigenvalues -- 2.54530 2.55909 3.00203 3.24069 3.24980 Alpha virt. eigenvalues -- 3.46284 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673019 0.411027 0.411027 0.410428 2 H 0.411027 0.670582 -0.024628 -0.025834 3 H 0.411027 -0.024628 0.670582 -0.025834 4 H 0.410428 -0.025834 -0.025834 0.673449 Mulliken charges: 1 1 B 0.094500 2 H -0.031146 3 H -0.031146 4 H -0.032207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0141 Tot= 0.0141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9771 YY= -8.9928 ZZ= -9.0408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3598 YY= -0.6559 ZZ= -0.7038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0974 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0104 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6219 YYYY= -22.5468 ZZZZ= -22.4927 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1013 XXZZ= -5.0783 YYZZ= -7.5218 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426681275921D+00 E-N=-7.542630797797D+01 KE= 2.631823475906D+01 Symmetry A1 KE= 2.486038710361D+01 Symmetry A2 KE= 4.603587403113D-35 Symmetry B1 KE= 4.139362942718D-33 Symmetry B2 KE= 1.457847655450D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.003388025 2 1 0.000000000 -0.000104118 0.001255664 3 1 0.000000000 0.000104118 0.001255664 4 1 0.000000000 0.000000000 0.000876697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388025 RMS 0.001133666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718071 RMS 0.000906234 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25338 R2 0.00000 0.25338 R3 0.00000 0.00000 0.25049 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 0.16000 0.16000 0.25049 0.25338 Eigenvalues --- 0.25338 RFO step: Lambda=-3.29218946D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00440828 RMS(Int)= 0.00001792 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.80D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25055 0.00053 0.00000 0.00207 0.00207 2.25263 R2 2.25055 0.00053 0.00000 0.00207 0.00207 2.25263 R3 2.25783 -0.00088 0.00000 -0.00350 -0.00350 2.25433 A1 2.11547 -0.00172 0.00000 -0.01074 -0.01074 2.10474 A2 2.08386 0.00086 0.00000 0.00537 0.00537 2.08922 A3 2.08386 0.00086 0.00000 0.00537 0.00537 2.08922 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.006643 0.001800 NO RMS Displacement 0.004415 0.001200 NO Predicted change in Energy=-1.646095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000309 2 1 0 0.000000 1.035405 0.590366 3 1 0 0.000000 -1.035405 0.590366 4 1 0 0.000000 0.000000 -1.193249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192040 0.000000 3 H 1.192040 2.070809 0.000000 4 H 1.192940 2.062363 2.062363 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 0.001449 2 1 0 0.000000 1.035405 0.592123 3 1 0 0.000000 -1.035405 0.592123 4 1 0 0.000000 0.000000 -1.191491 --------------------------------------------------------------------- Rotational constants (GHZ): 236.4363291 233.8739889 117.5740895 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259289191 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.21D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 Initial guess from the checkpoint file: "H:\Y3C Inorganic\BH3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=991855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153169211 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0113 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 -0.001221900 2 1 0.000000000 -0.000221187 0.000534384 3 1 0.000000000 0.000221187 0.000534384 4 1 0.000000000 0.000000000 0.000153132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221900 RMS 0.000426758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861656 RMS 0.000404914 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.38D-05 DEPred=-1.65D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 5.0454D-01 4.1757D-02 Trust test= 1.45D+00 RLast= 1.39D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25626 R2 0.00288 0.25626 R3 -0.00401 -0.00401 0.25591 A1 0.00612 0.00612 -0.01171 0.11064 A2 -0.00306 -0.00306 0.00586 0.02468 0.14766 A3 -0.00306 -0.00306 0.00586 0.02468 -0.01234 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14766 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.08417 0.16000 0.25177 0.25338 Eigenvalues --- 0.26507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.94661750D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80830 -0.80830 Iteration 1 RMS(Cart)= 0.00462317 RMS(Int)= 0.00001599 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25263 0.00007 0.00168 -0.00105 0.00063 2.25325 R2 2.25263 0.00007 0.00168 -0.00105 0.00063 2.25325 R3 2.25433 -0.00015 -0.00283 0.00154 -0.00129 2.25305 A1 2.10474 -0.00086 -0.00868 -0.00161 -0.01029 2.09445 A2 2.08922 0.00043 0.00434 0.00081 0.00514 2.09437 A3 2.08922 0.00043 0.00434 0.00081 0.00514 2.09437 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.005503 0.001800 NO RMS Displacement 0.004628 0.001200 NO Predicted change in Energy=-6.792785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.003221 2 1 0 0.000000 1.032639 0.592938 3 1 0 0.000000 -1.032639 0.592938 4 1 0 0.000000 0.000000 -1.195481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192370 0.000000 3 H 1.192370 2.065277 0.000000 4 H 1.192260 2.065135 2.065135 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 -0.000007 2 1 0 0.000000 1.032639 0.596151 3 1 0 0.000000 -1.032639 0.596151 4 1 0 0.000000 0.000000 -1.192267 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1717195 235.1284892 117.5750512 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259581277 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 Initial guess from the checkpoint file: "H:\Y3C Inorganic\BH3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=991855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153237410 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0113 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 0.000044373 2 1 0.000000000 -0.000017971 -0.000004962 3 1 0.000000000 0.000017971 -0.000004962 4 1 0.000000000 0.000000000 -0.000034450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044373 RMS 0.000017914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034450 RMS 0.000016529 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.82D-06 DEPred=-6.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 5.0454D-01 3.8091D-02 Trust test= 1.00D+00 RLast= 1.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25670 R2 0.00332 0.25670 R3 -0.00482 -0.00482 0.25741 A1 0.00506 0.00506 -0.00967 0.10992 A2 -0.00253 -0.00253 0.00483 0.02504 0.14748 A3 -0.00253 -0.00253 0.00483 0.02504 -0.01252 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14748 D1 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.08369 0.16000 0.25184 0.25338 Eigenvalues --- 0.26679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.73257818D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06817 -0.12807 0.05990 Iteration 1 RMS(Cart)= 0.00007112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25325 -0.00002 -0.00008 0.00001 -0.00007 2.25318 R2 2.25325 -0.00002 -0.00008 0.00001 -0.00007 2.25318 R3 2.25305 0.00003 0.00012 0.00002 0.00014 2.25318 A1 2.09445 -0.00001 -0.00006 0.00000 -0.00006 2.09439 A2 2.09437 0.00000 0.00003 0.00000 0.00003 2.09440 A3 2.09437 0.00000 0.00003 0.00000 0.00003 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-3.683622D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1924 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.003 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9985 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9985 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.003221 2 1 0 0.000000 1.032639 0.592938 3 1 0 0.000000 -1.032639 0.592938 4 1 0 0.000000 0.000000 -1.195481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192370 0.000000 3 H 1.192370 2.065277 0.000000 4 H 1.192260 2.065135 2.065135 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 -0.000007 2 1 0 0.000000 1.032639 0.596151 3 1 0 0.000000 -1.032639 0.596151 4 1 0 0.000000 0.000000 -1.192267 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1717195 235.1284892 117.5750512 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.77140 -0.51253 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17928 0.17929 0.38114 Alpha virt. eigenvalues -- 0.38116 0.44414 0.47385 0.90327 0.90329 Alpha virt. eigenvalues -- 0.91300 1.17085 1.17085 1.57602 1.62055 Alpha virt. eigenvalues -- 1.62067 2.00618 2.21192 2.39231 2.39235 Alpha virt. eigenvalues -- 2.55208 2.55217 3.00180 3.24479 3.24492 Alpha virt. eigenvalues -- 3.46268 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673018 0.410809 0.410809 0.410820 2 H 0.410809 0.671552 -0.025417 -0.025423 3 H 0.410809 -0.025417 0.671552 -0.025423 4 H 0.410820 -0.025423 -0.025423 0.671530 Mulliken charges: 1 1 B 0.094545 2 H -0.031521 3 H -0.031521 4 H -0.031503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9775 YY= -9.0171 ZZ= -9.0171 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3597 YY= -0.6799 ZZ= -0.6799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1140 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6225 YYYY= -22.5358 ZZZZ= -22.5331 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0908 XXZZ= -5.0903 YYZZ= -7.5115 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425958127675D+00 E-N=-7.542463877072D+01 KE= 2.631789747702D+01 Symmetry A1 KE= 2.486141967077D+01 Symmetry A2 KE= 4.519914458193D-35 Symmetry B1 KE= 4.139894137010D-33 Symmetry B2 KE= 1.456477806254D+00 1|1| IMPERIAL COLLEGE-ICTIMPE-A21D4GA|FOpt|RB3LYP|6-31G(d,p)|B1H3|LKB1 0|07-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BH3 optimis ation||0,1|B,0.,0.,-0.0032205295|H,0.,1.0326387117,0.5929376146|H,0.,- 1.0326387117,0.5929376146|H,0.,0.,-1.1954806996||Version=EM64W-G09RevD .01|State=1-A1|HF=-26.6153237|RMSD=3.754e-009|RMSF=1.791e-005|Dipole=0 .,0.,-0.0000509|Quadrupole=1.0109394,-0.5054686,-0.5054708,0.,0.,0.|PG =C02V [C2(B1H1),SGV(H2)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 07 16:07:27 2013.