Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2656. 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 09-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\nm2512\3rdyearlab\NM_BH3_OPT_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 0.61277 -1.02565 0. H -1.19431 -0.0181 0. H 0.58154 1.0436 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1948 estimate D2E/DX2 ! ! R2 R(1,3) 1.1944 estimate D2E/DX2 ! ! R3 R(1,4) 1.1947 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9855 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0157 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9988 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 0.000030 0.000000 2 1 0 0.612770 -1.025654 0.000000 3 1 0 -1.194310 -0.018100 0.000000 4 1 0 0.581540 1.043603 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194786 0.000000 3 H 1.194448 2.068986 0.000000 4 H 1.194669 2.069493 2.069023 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000030 0.000000 2 1 0 -0.612770 -1.025654 0.000000 3 1 0 1.194310 -0.018100 0.000000 4 1 0 -0.581540 1.043603 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3191417 234.1714648 117.1226400 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116575001 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.62D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.6153163747 A.U. after 9 cycles NFock= 9 Conv=0.20D-09 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77212 -0.51218 -0.35058 -0.35055 Alpha virt. eigenvalues -- -0.06615 0.16738 0.17872 0.17876 0.38143 Alpha virt. eigenvalues -- 0.38147 0.44395 0.47444 0.90225 0.90232 Alpha virt. eigenvalues -- 0.91145 1.17087 1.17089 1.57417 1.61802 Alpha virt. eigenvalues -- 1.61843 2.00622 2.21073 2.38999 2.39012 Alpha virt. eigenvalues -- 2.54804 2.54837 2.99683 3.23946 3.23986 Alpha virt. eigenvalues -- 3.46464 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673782 0.410402 0.410435 0.410415 2 H 0.410402 0.671965 -0.025359 -0.025330 3 H 0.410435 -0.025359 0.671909 -0.025353 4 H 0.410415 -0.025330 -0.025353 0.671924 Mulliken charges: 1 1 B 0.094967 2 H -0.031678 3 H -0.031632 4 H -0.031657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0249 YY= -9.0246 ZZ= -6.9855 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6796 ZZ= 1.3595 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1165 YYY= 0.0056 ZZZ= 0.0000 XYY= -0.1151 XXY= -0.0051 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6045 YYYY= -22.6119 ZZZZ= -6.6363 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5361 XXZZ= -5.1061 YYZZ= -5.1077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.411657500063D+00 E-N=-7.539041579525D+01 KE= 2.631096734136D+01 Symmetry A' KE= 2.631096734136D+01 Symmetry A" KE= 2.240279198308D-65 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 0.000104266 -0.000054670 0.000000000 2 1 -0.000583071 0.001019138 0.000000000 3 1 0.001012263 0.000022923 0.000000000 4 1 -0.000533457 -0.000987391 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019138 RMS 0.000553564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173936 RMS 0.000723470 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 0.25050 R2 0.00000 0.25075 R3 0.00000 0.00000 0.25059 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 0.25050 0.25059 Eigenvalues --- 0.25075 RFO step: Lambda=-1.46233785D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288760 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25782 -0.00117 0.00000 -0.00469 -0.00469 2.25313 R2 2.25718 -0.00101 0.00000 -0.00404 -0.00404 2.25314 R3 2.25760 -0.00112 0.00000 -0.00448 -0.00448 2.25312 A1 2.09414 0.00002 0.00000 0.00014 0.00014 2.09428 A2 2.09467 -0.00003 0.00000 -0.00017 -0.00017 2.09450 A3 2.09437 0.00001 0.00000 0.00003 0.00003 2.09441 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001174 0.000015 NO RMS Force 0.000723 0.000010 NO Maximum Displacement 0.004088 0.000060 NO RMS Displacement 0.002888 0.000040 NO Predicted change in Energy=-7.311689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000028 -0.000009 0.000000 2 1 0 0.611633 -1.023501 0.000000 3 1 0 -1.192146 -0.018065 0.000000 4 1 0 0.580486 1.041454 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192307 0.000000 3 H 1.192311 2.065072 0.000000 4 H 1.192299 2.065189 2.065140 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 -1.185584 -0.126417 0.000000 3 1 0 0.702180 -0.963595 0.000000 4 1 0 0.483404 1.089925 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1767454 235.1456250 117.5805921 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4261330855 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nm2512\3rdyearlab\NM_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894733 0.000000 0.000000 0.446601 Ang= 53.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153236000 A.U. after 7 cycles NFock= 7 Conv=0.10D-09 -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 -0.000011397 -0.000008731 0.000000000 2 1 0.000011924 -0.000004517 0.000000000 3 1 -0.000009147 0.000004423 0.000000000 4 1 0.000008619 0.000008825 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011924 RMS 0.000007212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011904 RMS 0.000008307 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= -7.23D-06 DEPred=-7.31D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-03 DXNew= 5.0454D-01 2.2919D-02 Trust test= 9.88D-01 RLast= 7.64D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25124 R2 0.00068 0.25137 R3 0.00090 0.00081 0.25163 A1 0.00075 0.00065 0.00072 0.15998 A2 -0.00067 -0.00058 -0.00064 0.00003 0.15997 A3 -0.00008 -0.00007 -0.00008 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 Eigenvalues --- 0.00230 0.15992 0.16000 0.25051 0.25070 Eigenvalues --- 0.25306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.03305559D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99091 0.00909 Iteration 1 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.59D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25313 0.00001 0.00004 0.00000 0.00004 2.25317 R2 2.25314 0.00001 0.00004 0.00000 0.00004 2.25318 R3 2.25312 0.00001 0.00004 0.00001 0.00005 2.25317 A1 2.09428 0.00001 0.00000 0.00006 0.00006 2.09434 A2 2.09450 -0.00001 0.00000 -0.00005 -0.00005 2.09444 A3 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000064 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-1.128186D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000014 -0.000020 0.000000 2 1 0 0.611667 -1.023507 0.000000 3 1 0 -1.192180 -0.018050 0.000000 4 1 0 0.580500 1.041456 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192327 0.000000 3 H 1.192330 2.065141 0.000000 4 H 1.192324 2.065198 2.065175 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000009 0.000000 2 1 0 -1.185401 -0.128324 0.000000 3 1 0 0.703788 -0.962454 0.000000 4 1 0 0.481613 1.090735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1603117 235.1451433 117.5763636 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259995545 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nm2512\3rdyearlab\NM_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000818 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153236009 A.U. after 5 cycles NFock= 5 Conv=0.34D-09 -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 -0.000005625 -0.000004164 0.000000000 2 1 0.000003269 0.000002030 0.000000000 3 1 0.000000629 0.000002197 0.000000000 4 1 0.000001727 -0.000000062 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000002449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004532 RMS 0.000002336 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= -9.16D-10 DEPred=-1.13D-09 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.05D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26398 R2 0.01566 0.26829 R3 0.01124 0.01398 0.25856 A1 -0.01306 -0.01023 -0.01818 0.13409 A2 0.01164 0.00912 0.01622 0.02315 0.13932 A3 0.00142 0.00111 0.00196 0.00276 -0.00247 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15971 D1 0.00000 0.00230 ITU= 0 1 0 Eigenvalues --- 0.00230 0.10696 0.16000 0.24952 0.25056 Eigenvalues --- 0.29692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.14320386D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.90097 -0.89271 -0.00826 Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.59D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 R2 2.25318 0.00000 0.00000 0.00000 -0.00001 2.25317 R3 2.25317 0.00000 0.00001 0.00000 0.00001 2.25317 A1 2.09434 0.00000 0.00005 0.00000 0.00005 2.09439 A2 2.09444 0.00000 -0.00005 0.00000 -0.00005 2.09440 A3 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000040 0.000060 YES RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-1.489427D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9968 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0028 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0004 -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 0.000014 -0.000020 0.000000 2 1 0 0.611667 -1.023507 0.000000 3 1 0 -1.192180 -0.018050 0.000000 4 1 0 0.580500 1.041456 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192327 0.000000 3 H 1.192330 2.065141 0.000000 4 H 1.192324 2.065198 2.065175 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000009 0.000000 2 1 0 -1.185401 -0.128324 0.000000 3 1 0 0.703788 -0.962454 0.000000 4 1 0 0.481613 1.090735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1603117 235.1451433 117.5763636 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17928 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90327 0.90329 Alpha virt. eigenvalues -- 0.91300 1.17085 1.17086 1.57602 1.62060 Alpha virt. eigenvalues -- 1.62063 2.00618 2.21192 2.39232 2.39235 Alpha virt. eigenvalues -- 2.55211 2.55215 3.00182 3.24486 3.24489 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673014 0.410813 0.410813 0.410814 2 H 0.410813 0.671546 -0.025424 -0.025420 3 H 0.410813 -0.025424 0.671549 -0.025421 4 H 0.410814 -0.025420 -0.025421 0.671541 Mulliken charges: 1 1 B 0.094546 2 H -0.031516 3 H -0.031517 4 H -0.031514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8259 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= -9.0171 YY= -9.0171 ZZ= -6.9775 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1076 YYY= 0.0361 ZZZ= 0.0000 XYY= 0.1076 XXY= -0.0361 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5342 YYYY= -22.5343 ZZZZ= -6.6225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425999554513D+00 E-N=-7.542473869422D+01 KE= 2.631791880495D+01 Symmetry A' KE= 2.631791880495D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|B1H3|NM2512|09-D ec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine scf=conver=9||Title Card Required||0,1|B,0.0000135979,-0.0 000199876,0.|H,0.611666608,-1.0235068196,0.|H,-1.1921798899,-0.0180500 79,0.|H,0.580499684,1.0414558862,0.||Version=EM64W-G09RevD.01|State=1- A'|HF=-26.6153236|RMSD=3.369e-010|RMSF=2.449e-006|Dipole=0.0000104,0.0 000078,0.|Quadrupole=-0.505511,-0.5054288,1.0109398,0.000028,0.,0.|PG= CS [SG(B1H3)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 09 14:36:24 2014.