Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672910/Gau-8348.inp" -scrdir="/scratch/webmo-13362/672910/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8349. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ---------------- Br bromo radical ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Br GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Br(2) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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= 53 RedAO= T EigKep= 1.10D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11605624. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -2574.10096529 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.5000 = 0.7517 S= 0.5008 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7517, after 0.7500 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (?A) (?B) (?B) (?B) Virtual (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (T2G) (?A) (?A) Virtual (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A1G) (T2G) (T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -482.85603 -62.50902 -56.33233 -56.32416 -56.32416 Alpha occ. eigenvalues -- -8.72832 -6.56643 -6.54372 -6.54372 -2.67372 Alpha occ. eigenvalues -- -2.66815 -2.66815 -2.65144 -2.65144 -0.79967 Alpha occ. eigenvalues -- -0.37502 -0.32683 -0.32683 Alpha virt. eigenvalues -- 0.00411 0.04505 0.04962 0.04962 0.26436 Alpha virt. eigenvalues -- 0.27275 0.27275 0.29989 0.29989 0.37795 Alpha virt. eigenvalues -- 0.39860 0.39860 0.49713 1.73087 1.74110 Alpha virt. eigenvalues -- 1.74110 1.77431 1.77431 1.90440 1.94429 Alpha virt. eigenvalues -- 1.94429 6.10889 6.12001 6.12001 6.14687 Alpha virt. eigenvalues -- 6.14687 6.36472 7.46485 7.50046 7.50046 Alpha virt. eigenvalues -- 47.69351 289.69750 289.70406 289.704061020.43650 Beta occ. eigenvalues -- -482.85331 -62.50746 -56.32624 -56.32302 -56.32302 Beta occ. eigenvalues -- -8.72431 -6.55526 -6.54196 -6.54196 -2.66574 Beta occ. eigenvalues -- -2.66202 -2.66202 -2.65044 -2.65044 -0.75604 Beta occ. eigenvalues -- -0.31289 -0.31289 Beta virt. eigenvalues -- -0.24003 0.00664 0.05012 0.05012 0.05072 Beta virt. eigenvalues -- 0.30455 0.30455 0.30458 0.30458 0.30849 Beta virt. eigenvalues -- 0.40107 0.40228 0.40228 0.51031 1.77447 Beta virt. eigenvalues -- 1.77447 1.77498 1.78033 1.78033 1.94397 Beta virt. eigenvalues -- 1.95240 1.95240 6.13330 6.13656 6.13656 Beta virt. eigenvalues -- 6.14998 6.14998 6.37383 7.49267 7.50632 Beta virt. eigenvalues -- 7.50632 47.69740 289.70528 289.70545 289.70545 Beta virt. eigenvalues -- 1020.43870 Condensed to atoms (all electrons): 1 1 Br 35.000000 Atomic-Atomic Spin Densities. 1 1 Br 1.000000 Mulliken charges and spin densities: 1 2 1 Br -0.000000 1.000000 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Br -0.000000 1.000000 Electronic spatial extent (au): = 40.5903 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= -19.1716 YY= -19.1716 ZZ= -16.2522 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9731 YY= -0.9731 ZZ= 1.9463 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8710 YYYY= -24.8710 ZZZZ= -17.3160 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.2903 XXZZ= -7.0305 YYZZ= -7.0305 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-6.152794081212D+03 KE= 2.571322040776D+03 Symmetry AG KE= 1.573678759522D+03 Symmetry B1G KE= 4.306349447150D+01 Symmetry B2G KE= 4.300378168257D+01 Symmetry B3G KE= 4.300378168257D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.877324433872D+02 Symmetry B2U KE= 2.904198900151D+02 Symmetry B3U KE= 2.904198900151D+02 Symmetry AG SP= 1.610116120293D-14 Symmetry B1G SP= 1.738640579841D-15 Symmetry B2G SP= 1.840209571096D-15 Symmetry B3G SP= 7.235863655215D-16 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP= 1.424156198888D-14 Symmetry B3U SP=-1.794059192723D-16 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Br(79) -0.11741 -131.93445 -47.07749 -44.00859 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -5.501178 -5.501178 11.002356 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -5.5012 -737.913 -263.306 -246.141 1.0000 0.0000 0.0000 1 Br(79) Bbb -5.5012 -737.913 -263.306 -246.141 -0.0000 1.0000 0.0000 Bcc 11.0024 1475.827 526.612 492.283 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000000 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- RFO step: Lambda=-5.96046448D-09 EMin= 0.00000000D+00 Linear search not attempted -- first point. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Br(2) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\UB3LYP\6-311+G(2d,p)\Br1(2)\BESSELMAN\25-De c-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Br bromo radical\\0,2\Br,0.,0.,0.\\Version=ES64L-G16RevC.01\HF=-2574.1009653\S2 =0.751672\S2-1=0.\S2A=0.750001\RMSD=2.918e-09\RMSF=0.000e+00\Dipole=0. ,0.,0.\Quadrupole=1.447007,-0.7235035,-0.7235035,0.,0.,0.\PG=OH [O(Br1 )]\\@ The archive entry for this job was punched. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 33.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:24:11 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/672910/Gau-8349.chk" ---------------- Br bromo radical ---------------- Charge = 0 Multiplicity = 2 No Z-Matrix found in chk file; cartesian coordinates used. Br 0.000000000000 0.000000000000 0.000000000000 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Br(2) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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= 53 RedAO= T EigKep= 1.10D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/672910/Gau-8349.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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (?A) (?B) (?B) (?B) Virtual (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (T2G) (?A) (?A) Virtual (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A1G) (T2G) (T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7517 S= 0.5008 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11605624. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Skip diagonalization as Alpha Fock matrix is already diagonal. Skip diagonalization as Beta Fock matrix is already diagonal. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -2574.10096529 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.5000 = 0.7517 S= 0.5008 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7517, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 18 NBE= 17 NFC= 0 NFV= 0 NROrb= 53 NOA= 18 NOB= 17 NVA= 35 NVB= 36 **** Warning!!: The smallest beta delta epsilon is 0.72862943D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 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=1 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11564991. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.07D-14 1.67D-08 XBig12= 2.34D+01 2.14D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.07D-14 1.67D-08 XBig12= 2.44D+00 1.16D+00. 3 vectors produced by pass 2 Test12= 2.07D-14 1.67D-08 XBig12= 1.29D-02 4.64D-02. 3 vectors produced by pass 3 Test12= 2.07D-14 1.67D-08 XBig12= 1.08D-04 5.60D-03. 3 vectors produced by pass 4 Test12= 2.07D-14 1.67D-08 XBig12= 1.20D-06 4.99D-04. 3 vectors produced by pass 5 Test12= 2.07D-14 1.67D-08 XBig12= 5.33D-09 2.82D-05. 3 vectors produced by pass 6 Test12= 2.07D-14 1.67D-08 XBig12= 2.92D-11 2.17D-06. 3 vectors produced by pass 7 Test12= 2.07D-14 1.67D-08 XBig12= 3.65D-13 3.64D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 24 with 3 vectors. Isotropic polarizability for W= 0.000000 17.19 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. SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (?A) (?B) (?B) (?B) Virtual (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (T2G) (?A) (?A) Virtual (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A1G) (T2G) (T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -482.85603 -62.50902 -56.33233 -56.32416 -56.32416 Alpha occ. eigenvalues -- -8.72832 -6.56643 -6.54372 -6.54372 -2.67372 Alpha occ. eigenvalues -- -2.66815 -2.66815 -2.65144 -2.65144 -0.79967 Alpha occ. eigenvalues -- -0.37502 -0.32683 -0.32683 Alpha virt. eigenvalues -- 0.00411 0.04505 0.04962 0.04962 0.26436 Alpha virt. eigenvalues -- 0.27275 0.27275 0.29989 0.29989 0.37795 Alpha virt. eigenvalues -- 0.39860 0.39860 0.49713 1.73087 1.74110 Alpha virt. eigenvalues -- 1.74110 1.77431 1.77431 1.90440 1.94429 Alpha virt. eigenvalues -- 1.94429 6.10889 6.12001 6.12001 6.14687 Alpha virt. eigenvalues -- 6.14687 6.36472 7.46485 7.50046 7.50046 Alpha virt. eigenvalues -- 47.69351 289.69750 289.70406 289.704061020.43650 Beta occ. eigenvalues -- -482.85331 -62.50746 -56.32624 -56.32302 -56.32302 Beta occ. eigenvalues -- -8.72431 -6.55526 -6.54196 -6.54196 -2.66574 Beta occ. eigenvalues -- -2.66202 -2.66202 -2.65044 -2.65044 -0.75604 Beta occ. eigenvalues -- -0.31289 -0.31289 Beta virt. eigenvalues -- -0.24003 0.00664 0.05012 0.05012 0.05072 Beta virt. eigenvalues -- 0.30455 0.30455 0.30458 0.30458 0.30849 Beta virt. eigenvalues -- 0.40107 0.40228 0.40228 0.51031 1.77447 Beta virt. eigenvalues -- 1.77447 1.77498 1.78033 1.78033 1.94397 Beta virt. eigenvalues -- 1.95240 1.95240 6.13330 6.13656 6.13656 Beta virt. eigenvalues -- 6.14998 6.14998 6.37383 7.49267 7.50632 Beta virt. eigenvalues -- 7.50632 47.69740 289.70528 289.70545 289.70545 Beta virt. eigenvalues -- 1020.43870 Condensed to atoms (all electrons): 1 1 Br 35.000000 Atomic-Atomic Spin Densities. 1 1 Br 1.000000 Mulliken charges and spin densities: 1 2 1 Br -0.000000 1.000000 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Br -0.000000 1.000000 APT charges: 1 1 Br -0.000000 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.000000 Electronic spatial extent (au): = 40.5903 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= -19.1716 YY= -19.1716 ZZ= -16.2522 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9731 YY= -0.9731 ZZ= 1.9463 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8710 YYYY= -24.8710 ZZZZ= -17.3160 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.2903 XXZZ= -7.0305 YYZZ= -7.0305 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-6.152794081212D+03 KE= 2.571322040776D+03 Symmetry AG KE= 1.573678759522D+03 Symmetry B1G KE= 4.306349447150D+01 Symmetry B2G KE= 4.300378168257D+01 Symmetry B3G KE= 4.300378168257D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.877324433872D+02 Symmetry B2U KE= 2.904198900151D+02 Symmetry B3U KE= 2.904198900151D+02 Symmetry AG SP= 1.139039085491D-16 Symmetry B1G SP= 3.805032935326D-16 Symmetry B2G SP= 2.616823587247D-16 Symmetry B3G SP= 3.093364323373D-18 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP= 6.719976121107D-16 Symmetry B3U SP= 1.571589059621D-15 Exact polarizability: 18.209 0.000 18.209 0.000 0.000 15.153 Approx polarizability: 24.430 -0.000 24.430 -0.000 -0.000 23.263 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Br(79) -0.11741 -131.93445 -47.07749 -44.00859 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -5.501178 -5.501178 11.002356 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -5.5012 -737.913 -263.306 -246.141 -0.0000 1.0000 0.0000 1 Br(79) Bbb -5.5012 -737.913 -263.306 -246.141 1.0000 0.0000 0.0000 Bcc 11.0024 1475.827 526.612 492.283 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0176 0.0177 0.0178 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Molecular mass: 78.91834 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.016830 Sum of electronic and zero-point Energies= -2574.100965 Sum of electronic and thermal Energies= -2574.099549 Sum of electronic and thermal Enthalpies= -2574.098605 Sum of electronic and thermal Free Energies= -2574.117795 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 40.390 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.012 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.551126D+08 7.741251 17.824889 Total V=0 0.551126D+08 7.741251 17.824889 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.275563D+08 7.440221 17.131741 Rotational 0.100000D+01 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000000 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X1 0.00000 Y1 -0.00000 0.00000 Z1 -0.00000 -0.00000 0.00000 ITU= 0 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.171906D+02 0.254738D+01 0.283434D+01 aniso 0.305663D+01 0.452946D+00 0.503970D+00 xx 0.151528D+02 0.224541D+01 0.249836D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.182094D+02 0.269836D+01 0.300233D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.182094D+02 0.269836D+01 0.300233D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\UB3LYP\6-311+G(2d,p)\Br1(2)\BESSELMAN\25-De c-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311 +G(2d,p) Freq\\Br bromo radical\\0,2\Br,0.,0.,0.\\Version=ES64L-G16Rev C.01\HF=-2574.1009653\S2=0.751672\S2-1=0.\S2A=0.750001\RMSD=0.000e+00\ RMSF=0.000e+00\Thermal=0.0014163\ETot=-2574.099549\HTot=-2574.0986048\ GTot=-2574.1177953\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0. ,0.\Polar=15.1528091,0.,18.2094372,0.,0.,18.2094372\Quadrupole=1.44700 7,-0.7235035,-0.7235035,0.,0.,0.\PG=OH [O(Br1)]\NImag=0\\0.,0.,0.,0.,0 .,0.\\0.,0.,0.\\\@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 46.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:24:16 2021.