Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79617/Gau-3368.inp" -scrdir="/home/scan-user-1/run/79617/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3369. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 9-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5398688.cx1b/rwf -------------------- # B3LYP/6-31G(d) opt -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 2.02 0. Br -1.74937 -1.01 0. Br 1.74937 -1.01 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.02 estimate D2E/DX2 ! ! R2 R(1,3) 2.02 estimate D2E/DX2 ! ! R3 R(1,4) 2.02 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 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 -1.749371 -1.010001 0.000000 4 35 0 1.749371 -1.010001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498743 0.000000 4 Br 2.020000 3.498743 3.498742 0.000000 Stoichiometry BBr3 Framework group C3H[O(B),SGH(Br3)] Deg. of freedom 1 Full point group C3H NOp 6 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 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749372 -1.010000 0.000000 4 35 0 -1.749372 -1.010000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462732 1.0462732 0.5231366 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 693.3692926678 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= 105 RedAO= T EigKep= 1.05D-03 NBF= 77 28 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 ExpMin= 1.27D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Initial guess orbital symmetries: Occupied (E') (E') (A') (E') (E') (A') (E') (E') (A') (A') (A") (E") (E") (E') (E') (E') (E') (A') (A') (E') (E') (A') (A') (E") (E") (A") (E') (E') (E') (E') (A') (E') (E') (A") (A') (E") (E") (E') (E') (A") (A') (E") (E") (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A") (A') (E') (E') (A') (E') (E') (E') (E') (E") (E") (A') (A") (E") (E") (E') (E') (A') (A") (A') (A") (E') (E') (E") (E") (E') (E') (A') (A') (A") (A') (E') (E') (E') (E') (E") (E") (A') (E') (E') (E') (E') (A') (A') (A') (E') (E') (A') (E') (E') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=23690828. 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) = -7740.06224410 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (E") (E") (A') (E') (E') (E') (E') (A') (A') (E') (E') (A') (E") (E") (A") (A') (E') (E') (E') (E') (A') (A") (E") (E") (E') (E') (A') (A") (E") (E") (E') (E') (A') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A") (A') (E') (E') (A') (E') (E') (E') (E') (A") (E") (E") (A') (A') (E") (E") (E') (E') (A') (A") (A") (E') (E') (E") (E") (E') (E') (A') (A') (A") (A') (E') (E') (E') (E') (E") (E") (A') (E') (E') (E') (E') (A') (A') (A') (E') (E') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93484-482.93484-482.93477 -61.89749 -61.89749 Alpha occ. eigenvalues -- -61.89676 -56.41731 -56.41731 -56.41698 -56.41462 Alpha occ. eigenvalues -- -56.41462 -56.41462 -56.41419 -56.41396 -56.41396 Alpha occ. eigenvalues -- -8.60851 -8.60851 -8.60828 -6.93130 -6.56007 Alpha occ. eigenvalues -- -6.56007 -6.56005 -6.55166 -6.55166 -6.55166 Alpha occ. eigenvalues -- -6.54947 -6.54946 -6.54946 -2.67625 -2.67625 Alpha occ. eigenvalues -- -2.67624 -2.67427 -2.67426 -2.67426 -2.67253 Alpha occ. eigenvalues -- -2.67253 -2.67253 -2.66581 -2.66581 -2.66581 Alpha occ. eigenvalues -- -2.66571 -2.66571 -2.66571 -0.81235 -0.78012 Alpha occ. eigenvalues -- -0.78012 -0.50326 -0.40873 -0.40873 -0.35887 Alpha occ. eigenvalues -- -0.31764 -0.31764 -0.31370 -0.31370 -0.29397 Alpha virt. eigenvalues -- -0.09137 -0.04373 0.04444 0.04444 0.19990 Alpha virt. eigenvalues -- 0.25581 0.25581 0.34112 0.34112 0.39570 Alpha virt. eigenvalues -- 0.40160 0.40160 0.40887 0.42611 0.44005 Alpha virt. eigenvalues -- 0.44005 0.44034 0.44034 0.44055 0.46078 Alpha virt. eigenvalues -- 0.46217 0.46831 0.46831 0.51963 0.51963 Alpha virt. eigenvalues -- 0.55583 0.55583 0.64890 0.67505 0.70534 Alpha virt. eigenvalues -- 0.76301 0.81489 0.81489 0.93727 0.93727 Alpha virt. eigenvalues -- 1.34101 1.34101 1.51913 1.55845 1.55845 Alpha virt. eigenvalues -- 1.62245 1.62245 1.63765 3.29377 8.57440 Alpha virt. eigenvalues -- 8.60904 8.60904 72.45931 73.37724 73.37724 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.604604 0.349098 0.349098 0.349098 2 Br 0.349098 34.858236 -0.045649 -0.045649 3 Br 0.349098 -0.045649 34.858236 -0.045649 4 Br 0.349098 -0.045649 -0.045649 34.858236 Mulliken charges: 1 1 B 0.348104 2 Br -0.116035 3 Br -0.116035 4 Br -0.116035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.348104 2 Br -0.116035 3 Br -0.116035 4 Br -0.116035 Electronic spatial extent (au): = 1662.2124 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= -59.1227 YY= -59.1227 ZZ= -59.5919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1564 YY= 0.1564 ZZ= -0.3128 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 7.6355 ZZZ= 0.0000 XYY= 0.0001 XXY= -7.6355 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.0391 YYYY= -688.0391 ZZZZ= -67.4587 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.3464 XXZZ= -132.7760 YYZZ= -132.7760 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.933692926678D+02 E-N=-1.984347124794D+04 KE= 7.692356121994D+03 Symmetry A' KE= 6.561948782459D+03 Symmetry A" KE= 1.130407339535D+03 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 35 0.000000793 -0.039174864 0.000000000 3 35 0.033926031 0.019588119 0.000000000 4 35 -0.033926824 0.019586746 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039174864 RMS 0.019587432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039174864 RMS 0.025645969 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 0.13451 R2 0.00000 0.13451 R3 0.00000 0.00000 0.13451 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 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 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.13451 0.13451 0.13451 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.82813346D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.83D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.03917 0.00000 -0.17321 -0.17321 3.64404 R2 3.81725 -0.03917 0.00000 -0.17321 -0.17321 3.64404 R3 3.81725 -0.03917 0.00000 -0.17321 -0.17321 3.64404 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 0.039175 0.000450 NO RMS Force 0.025646 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-1.430282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.928344 0.000000 3 35 0 -1.669995 -0.964173 0.000000 4 35 0 1.669995 -0.964173 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.928344 0.000000 3 Br 1.928344 3.339990 0.000000 4 Br 1.928344 3.339990 3.339990 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=C03H [O(B1),SGH(Br3)] New FWG=D03H [O(B1),3C2(Br1)] 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 35 0 0.000000 1.928344 0.000000 3 35 0 1.669995 -0.964172 0.000000 4 35 0 -1.669995 -0.964172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1480978 1.1480978 0.5740489 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 726.3258471207 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= 105 RedAO= T EigKep= 7.32D-04 NBF= 46 11 31 17 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 31 17 Initial guess from the checkpoint file: "chk.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 (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=19635524. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7740.07568585 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0062 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 35 0.000000000 -0.010482590 0.000000000 3 35 0.009078189 0.005241295 0.000000000 4 35 -0.009078189 0.005241295 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010482590 RMS 0.005241295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010482590 RMS 0.006862466 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-02 DEPred=-1.43D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.40D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14489 R2 0.01038 0.14489 R3 0.01038 0.01038 0.14489 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 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 0.25000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.16565 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.28218. Iteration 1 RMS(Cart)= 0.03199671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64404 -0.01048 -0.04888 0.00000 -0.04888 3.59517 R2 3.64404 -0.01048 -0.04888 0.00000 -0.04888 3.59517 R3 3.64404 -0.01048 -0.04888 0.00000 -0.04888 3.59517 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 0.010483 0.000450 NO RMS Force 0.006862 0.000300 NO Maximum Displacement 0.048876 0.001800 NO RMS Displacement 0.031997 0.001200 NO Predicted change in Energy=-9.434491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.902480 0.000000 3 35 0 -1.647596 -0.951241 0.000000 4 35 0 1.647596 -0.951241 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.902480 0.000000 3 Br 1.902480 3.295192 0.000000 4 Br 1.902480 3.295192 3.295192 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] 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 35 0 0.000000 1.902480 0.000000 3 35 0 1.647596 -0.951240 0.000000 4 35 0 -1.647596 -0.951240 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1795265 1.1795265 0.5897632 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 736.2001439784 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= 105 RedAO= T EigKep= 7.30D-04 NBF= 46 11 31 17 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 31 17 Initial guess from the checkpoint file: "chk.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 (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=19635524. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 211 IAlg= 4 N= 105 NDim= 105 NE2= 8698518 trying DSYEV. SCF Done: E(RB3LYP) = -7740.07645413 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0062 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 35 0.000000000 0.000236255 0.000000000 3 35 -0.000204603 -0.000118127 0.000000000 4 35 0.000204603 -0.000118127 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236255 RMS 0.000118127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236255 RMS 0.000154665 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 Update second derivatives using D2CorX and points 1 2 3 DE= -7.68D-04 DEPred=-9.43D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 8.4853D-01 2.5397D-01 Trust test= 8.14D-01 RLast= 8.47D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16278 R2 0.02827 0.16278 R3 0.02827 0.02827 0.16278 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 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 0.25000 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.21931 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02071. Iteration 1 RMS(Cart)= 0.00066250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.06D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59517 0.00024 0.00101 0.00000 0.00101 3.59618 R2 3.59517 0.00024 0.00101 0.00000 0.00101 3.59618 R3 3.59517 0.00024 0.00101 0.00000 0.00101 3.59618 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 0.000236 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-3.803643D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9025 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.9025 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.9025 -DE/DX = 0.0002 ! ! 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 0.000000 0.000000 0.000000 2 35 0 0.000000 1.902480 0.000000 3 35 0 -1.647596 -0.951241 0.000000 4 35 0 1.647596 -0.951241 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.902480 0.000000 3 Br 1.902480 3.295192 0.000000 4 Br 1.902480 3.295192 3.295192 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] 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 35 0 0.000000 1.902480 0.000000 3 35 0 1.647596 -0.951240 0.000000 4 35 0 -1.647596 -0.951240 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1795265 1.1795265 0.5897632 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (A1') (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.93085-482.93085-482.93070 -61.89409 -61.89409 Alpha occ. eigenvalues -- -61.89272 -56.41342 -56.41342 -56.41322 -56.41098 Alpha occ. eigenvalues -- -56.41098 -56.41096 -56.41046 -56.41023 -56.41023 Alpha occ. eigenvalues -- -8.60577 -8.60577 -8.60535 -6.90129 -6.55670 Alpha occ. eigenvalues -- -6.55670 -6.55669 -6.54928 -6.54928 -6.54928 Alpha occ. eigenvalues -- -6.54676 -6.54675 -6.54675 -2.67328 -2.67328 Alpha occ. eigenvalues -- -2.67327 -2.67140 -2.67139 -2.67139 -2.66941 Alpha occ. eigenvalues -- -2.66941 -2.66939 -2.66347 -2.66346 -2.66346 Alpha occ. eigenvalues -- -2.66333 -2.66333 -2.66333 -0.83175 -0.78621 Alpha occ. eigenvalues -- -0.78621 -0.50561 -0.42030 -0.42030 -0.37322 Alpha occ. eigenvalues -- -0.31821 -0.31821 -0.31372 -0.31372 -0.28747 Alpha virt. eigenvalues -- -0.07434 0.00953 0.07895 0.07895 0.19481 Alpha virt. eigenvalues -- 0.25904 0.25904 0.34592 0.34592 0.38362 Alpha virt. eigenvalues -- 0.39618 0.39618 0.40472 0.43402 0.43402 Alpha virt. eigenvalues -- 0.43670 0.43746 0.43746 0.44740 0.46690 Alpha virt. eigenvalues -- 0.47586 0.48062 0.48062 0.53586 0.53586 Alpha virt. eigenvalues -- 0.59844 0.59844 0.69015 0.69186 0.72537 Alpha virt. eigenvalues -- 0.82224 0.85000 0.85000 0.98517 0.98517 Alpha virt. eigenvalues -- 1.38438 1.38438 1.55088 1.58916 1.58916 Alpha virt. eigenvalues -- 1.63232 1.63232 1.65243 3.33808 8.56235 Alpha virt. eigenvalues -- 8.63014 8.63014 72.07227 73.87941 73.87941 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.530077 0.378992 0.378992 0.378992 2 Br 0.378992 34.861094 -0.064552 -0.064552 3 Br 0.378992 -0.064552 34.861094 -0.064552 4 Br 0.378992 -0.064552 -0.064552 34.861094 Mulliken charges: 1 1 B 0.332946 2 Br -0.110982 3 Br -0.110982 4 Br -0.110982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.332946 2 Br -0.110982 3 Br -0.110982 4 Br -0.110982 Electronic spatial extent (au): = 1488.5304 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= -58.8440 YY= -58.8440 ZZ= -59.0253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0604 YY= 0.0604 ZZ= -0.1209 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.5336 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.5336 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.5576 YYYY= -618.5576 ZZZZ= -66.1250 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -206.1859 XXZZ= -119.3082 YYZZ= -119.3082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.362001439784D+02 E-N=-1.992969101708D+04 KE= 7.692752464399D+03 Symmetry A1 KE= 4.047315434072D+03 Symmetry A2 KE= 4.200044471252D+02 Symmetry B1 KE= 2.515095314656D+03 Symmetry B2 KE= 7.103372685460D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d)\B1Br3\SCAN-USER-1\09-Oct-201 3\0\\# B3LYP/6-31G(d) opt\\Title Card Required\\0,1\B,0.,-0.0000004073 ,0.\Br,0.,1.9024798694,0.\Br,-1.6475962498,-0.9512405456,0.\Br,1.64759 62498,-0.9512405456,0.\\Version=ES64L-G09RevD.01\State=1-A1'\HF=-7740. 0764541\RMSD=8.600e-09\RMSF=1.181e-04\Dipole=0.,0.,0.\Quadrupole=0.044 9297,0.0449297,-0.0898595,0.,0.,0.\PG=D03H [O(B1),3C2(Br1)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 9 17:28:57 2013.