Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6164. 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 29-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sn3215\Desktop\1styearlab\sn3215bh3optf1.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-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=2,38=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=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=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------- bh3optf1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.99071 -0.32508 0. H 0.18929 -0.32508 0. H -1.58071 0.69683 0. H -1.58071 -1.34699 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 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 -0.990712 -0.325077 0.000000 2 1 0 0.189288 -0.325077 0.000000 3 1 0 -1.580712 0.696833 0.000000 4 1 0 -1.580712 -1.346987 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 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 1.180000 0.000000 3 1 0 -1.021910 -0.590000 0.000000 4 1 0 1.021910 -0.590000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914968 240.0914968 120.0457484 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 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 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 8 symmetry adapted basis functions of B1 symmetry. There are 5 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 7.5035762206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.06D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 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 (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=994431. 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) = -26.6151124280 A.U. after 8 cycles NFock= 8 Conv=0.71D-09 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76753 -0.51445 -0.35204 -0.35204 Alpha virt. eigenvalues -- -0.06557 0.17374 0.18220 0.18220 0.37954 Alpha virt. eigenvalues -- 0.37954 0.44508 0.47063 0.90870 0.90870 Alpha virt. eigenvalues -- 0.92146 1.17078 1.17078 1.58598 1.63359 Alpha virt. eigenvalues -- 1.63359 2.00606 2.21848 2.40463 2.40463 Alpha virt. eigenvalues -- 2.57355 2.57355 3.02853 3.27310 3.27310 Alpha virt. eigenvalues -- 3.45217 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.668946 0.412916 0.412916 0.412916 2 H 0.412916 0.669479 -0.025813 -0.025813 3 H 0.412916 -0.025813 0.669479 -0.025813 4 H 0.412916 -0.025813 -0.025813 0.669479 Mulliken charges: 1 1 B 0.092307 2 H -0.030769 3 H -0.030769 4 H -0.030769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.4195 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= -8.9760 YY= -8.9760 ZZ= -6.9344 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6805 YY= -0.6805 ZZ= 1.3611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1028 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.1406 YYYY= -22.1406 ZZZZ= -6.5486 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.3802 XXZZ= -5.0035 YYZZ= -5.0035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.503576220623D+00 E-N=-7.561008223909D+01 KE= 2.635570898615D+01 Symmetry A1 KE= 2.488608156587D+01 Symmetry A2 KE= 6.166445441351D-34 Symmetry B1 KE= 1.469627420285D+00 Symmetry B2 KE= 3.858069250979D-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 0.006105178 0.000000000 0.000000000 3 1 -0.003052589 0.005287239 0.000000000 4 1 -0.003052589 -0.005287239 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105178 RMS 0.003052589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006105178 RMS 0.003996777 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 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 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 0.26185 0.26185 Eigenvalues --- 0.26185 RFO step: Lambda=-4.26346246D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01523897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 R2 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 R3 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 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 0.006105 0.000450 NO RMS Force 0.003997 0.000300 NO Maximum Displacement 0.023278 0.001800 NO RMS Displacement 0.015239 0.001200 NO Predicted change in Energy=-2.135202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.990712 -0.325077 0.000000 2 1 0 0.201606 -0.325077 0.000000 3 1 0 -1.586871 0.707500 0.000000 4 1 0 -1.586871 -1.357655 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065156 0.000000 4 H 1.192318 2.065156 2.065156 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 1.192318 0.000000 3 1 0 -1.032578 -0.596159 0.000000 4 1 0 1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1562311 235.1562311 117.5781156 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 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 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 8 symmetry adapted basis functions of B1 symmetry. There are 5 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 7.4260548787 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sn3215\Desktop\1styearlab\sn3215bh3optf1.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 (?A) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=994431. 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) = -26.6153236415 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000000000 2 1 0.000004227 0.000000000 0.000000000 3 1 -0.000002114 0.000003661 0.000000000 4 1 -0.000002114 -0.000003661 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000002114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004227 RMS 0.000002767 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 Update second derivatives using D2CorX and points 1 2 DE= -2.11D-04 DEPred=-2.14D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 5.0454D-01 1.2096D-01 Trust test= 9.89D-01 RLast= 4.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26193 R2 0.00008 0.26193 R3 0.00008 0.00008 0.26193 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.26185 0.26185 Eigenvalues --- 0.26209 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00071. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.81D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 R2 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 R3 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 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 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.021830D-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) 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 -0.990712 -0.325077 0.000000 2 1 0 0.201606 -0.325077 0.000000 3 1 0 -1.586871 0.707500 0.000000 4 1 0 -1.586871 -1.357655 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065156 0.000000 4 H 1.192318 2.065156 2.065156 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 1.192318 0.000000 3 1 0 -1.032578 -0.596159 0.000000 4 1 0 1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1562311 235.1562311 117.5781156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39235 2.39235 Alpha virt. eigenvalues -- 2.55215 2.55215 3.00184 3.24489 3.24489 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673011 0.410815 0.410815 0.410815 2 H 0.410815 0.671544 -0.025422 -0.025422 3 H 0.410815 -0.025422 0.671544 -0.025422 4 H 0.410815 -0.025422 -0.025422 0.671544 Mulliken charges: 1 1 B 0.094545 2 H -0.031515 3 H -0.031515 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8256 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= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5340 YYYY= -22.5340 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426054878676D+00 E-N=-7.542487037912D+01 KE= 2.631794508946D+01 Symmetry A1 KE= 2.486140717623D+01 Symmetry A2 KE= 5.914769031793D-34 Symmetry B1 KE= 1.456537913234D+00 Symmetry B2 KE= 3.774397764079D-33 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RB3LYP|6-31G(d,p)|B1H3|SN3215|29-F eb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||bh3optf1||0,1|B,-0.99071207,-0.3250773913,0.|H,0.20160607, -0.3250773933,0.|H,-1.5868711383,0.7075004084,0.|H,-1.5868711417,-1.35 76551889,0.||Version=EM64W-G09RevD.01|HF=-26.6153236|RMSD=4.109e-009|R MSF=2.114e-006|Dipole=0.,0.,0.|Quadrupole=-0.5054704,-0.5054704,1.0109 407,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 17:26:02 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=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; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sn3215\Desktop\1styearlab\sn3215bh3optf1.chk" -------- bh3optf1 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-0.99071207,-0.3250773913,0. H,0,0.20160607,-0.3250773933,0. H,0,-1.5868711383,0.7075004084,0. H,0,-1.5868711417,-1.3576551889,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1923 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1923 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 -0.990712 -0.325077 0.000000 2 1 0 0.201606 -0.325077 0.000000 3 1 0 -1.586871 0.707500 0.000000 4 1 0 -1.586871 -1.357655 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065156 0.000000 4 H 1.192318 2.065156 2.065156 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 1.192318 0.000000 3 1 0 -1.032578 -0.596159 0.000000 4 1 0 1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1562311 235.1562311 117.5781156 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 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 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 8 symmetry adapted basis functions of B1 symmetry. There are 5 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 7.4260548787 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sn3215\Desktop\1styearlab\sn3215bh3optf1.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 (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=994431. 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) = -26.6153236415 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=971156. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.82D-05 4.88D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.84D-07 5.51D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.69D-10 7.98D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.64D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39235 2.39235 Alpha virt. eigenvalues -- 2.55215 2.55215 3.00184 3.24489 3.24489 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673011 0.410815 0.410815 0.410815 2 H 0.410815 0.671544 -0.025422 -0.025422 3 H 0.410815 -0.025422 0.671544 -0.025422 4 H 0.410815 -0.025422 -0.025422 0.671544 Mulliken charges: 1 1 B 0.094545 2 H -0.031515 3 H -0.031515 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513688 2 H -0.171226 3 H -0.171229 4 H -0.171229 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000005 Electronic spatial extent (au): = 33.8256 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= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5340 YYYY= -22.5340 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426054878676D+00 E-N=-7.542487031294D+01 KE= 2.631794506384D+01 Symmetry A1 KE= 2.486140715848D+01 Symmetry A2 KE= 5.914769008391D-34 Symmetry B1 KE= 1.456537905354D+00 Symmetry B2 KE= 3.774397700049D-33 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.730 0.000 18.730 0.000 0.000 10.593 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 --- -11.6892 -11.6814 -6.5475 0.0005 0.0281 0.4290 Low frequencies --- 1162.9746 1213.1390 1213.1392 Diagonal vibrational polarizability: 0.7179799 0.7179481 1.8418509 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" ?A ?A Frequencies -- 1162.9746 1213.1390 1213.1392 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9600 0.9600 IR Inten -- 92.5682 14.0550 14.0544 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.10 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 -0.57 0.81 0.00 0.00 0.00 0.08 0.00 3 1 0.00 0.00 -0.57 0.14 -0.39 0.00 0.39 -0.59 0.00 4 1 0.00 0.00 -0.57 0.14 0.39 0.00 -0.39 -0.59 0.00 4 5 6 ?B ?A ?A Frequencies -- 2582.5813 2715.7180 2715.7189 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9604 4.8987 4.8987 IR Inten -- 0.0000 126.3320 126.3260 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 -- 7.67465 7.67465 15.34930 X 0.52647 0.85019 0.00000 Y 0.85019 -0.52647 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28571 11.28571 5.64285 Rotational constants (GHZ): 235.15623 235.15623 117.57812 Zero-point vibrational energy 69403.0 (Joules/Mol) 16.58771 (Kcal/Mol) Vibrational temperatures: 1673.26 1745.43 1745.43 3715.75 3907.31 (Kelvin) 3907.31 Zero-point correction= 0.026434 (Hartree/Particle) Thermal correction to Energy= 0.029318 Thermal correction to Enthalpy= 0.030262 Thermal correction to Gibbs Free Energy= 0.008883 Sum of electronic and zero-point Energies= -26.588889 Sum of electronic and thermal Energies= -26.586006 Sum of electronic and thermal Enthalpies= -26.585061 Sum of electronic and thermal Free Energies= -26.606441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.397 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.620 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.820721D-04 -4.085804 -9.407912 Total V=0 0.118319D+09 8.073056 18.588899 Vib (Bot) 0.700208D-12 -12.154773 -27.987399 Vib (V=0) 0.100946D+01 0.004087 0.009412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567280D+02 1.753798 4.038269 ***** 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 0.000004227 0.000000000 0.000000000 3 1 -0.000002114 0.000003661 0.000000000 4 1 -0.000002114 -0.000003661 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000002114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004227 RMS 0.000002767 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 0.25072 R2 0.00183 0.25072 R3 0.00183 0.00183 0.25072 A1 0.00425 0.00425 -0.00850 0.05658 A2 0.00425 -0.00850 0.00425 -0.02829 0.05658 A3 -0.00850 0.00425 0.00425 -0.02829 -0.02829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05658 D1 0.00000 0.05137 ITU= 0 Eigenvalues --- 0.05137 0.08389 0.08389 0.24988 0.24988 Eigenvalues --- 0.25438 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.17D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25315 0.00000 0.00000 0.00002 0.00002 2.25317 R2 2.25315 0.00000 0.00000 0.00002 0.00002 2.25317 R3 2.25315 0.00000 0.00000 0.00002 0.00002 2.25317 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 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.053682D-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) 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| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d,p)|B1H3|SN3215|29-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||bh3optf1||0,1|B,-0.99071207,-0.3250773913,0.|H,0.20160607 ,-0.3250773933,0.|H,-1.5868711383,0.7075004084,0.|H,-1.5868711417,-1.3 576551889,0.||Version=EM64W-G09RevD.01|HF=-26.6153236|RMSD=5.702e-010| RMSF=2.114e-006|ZeroPoint=0.0264342|Thermal=0.0293181|Dipole=0.,0.,0.| DipoleDeriv=0.5332319,0.,0.,0.,0.5332515,0.,0.,0.,0.4745813,-0.2677755 ,0.,0.,0.,-0.0877037,0.,0.,0.,-0.1581993,-0.1327249,0.0779718,0.,0.077 9741,-0.2227657,0.,0.,0.,-0.1581951,-0.1327249,-0.0779718,0.,-0.077974 1,-0.2227657,0.,0.,0.,-0.1581951|Polar=15.8688161,0.,15.8693818,0.,0., 8.1844686|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41914874,0.,0.41914642,0. ,0.,0.12141274,-0.23908419,0.,0.,0.25072059,0.,-0.04034823,0.,0.,0.033 43585,0.,0.,-0.04046975,0.,0.,0.01348645,-0.09003225,0.08605490,0.,-0. 00581824,0.01730969,0.,0.08775703,0.08605516,-0.18939965,0.,-0.0012458 4,0.00345623,0.,-0.09408705,0.19639940,0.,0.,-0.04047062,0.,0.,0.01349 165,0.,0.,0.01348645,-0.09003225,-0.08605490,0.,-0.00581824,-0.0173096 9,0.,0.00809346,0.00927776,0.,0.08775703,-0.08605516,-0.18939965,0.,0. 00124584,0.00345623,0.,-0.00927776,-0.01045547,0.,0.09408705,0.1963994 0,0.,0.,-0.04047062,0.,0.,0.01349165,0.,0.,0.01349165,0.,0.,0.01348645 ||0.,0.,0.,-0.00000423,0.,0.,0.00000211,-0.00000366,0.,0.00000211,0.00 000366,0.|||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 17:26:09 2016.