Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254251/Gau-21974.inp" -scrdir="/scratch/webmo-13362/254251/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21975. 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: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=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; ---- SBr2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Br 1 B1 Br 1 B2 2 A1 Variables: B1 2.16 B2 2.16 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.16 estimate D2E/DX2 ! ! R2 R(1,3) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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 16 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.160000 3 35 0 2.036468 0.000000 -0.720000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Br 2.160000 0.000000 3 Br 2.160000 3.527265 0.000000 Stoichiometry Br2S Framework group C2V[C2(S),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.015062 2 35 0 0.000000 1.763633 -0.232014 3 35 0 0.000000 -1.763633 -0.232014 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2227370 1.0294210 0.9494561 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 218 primitive gaussians, 79 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 458.1685441625 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 79 RedAO= T EigKep= 7.41D-04 NBF= 32 9 12 26 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 12 26 ExpMin= 1.17D-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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6357915. 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) = -5541.59183692 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.94331-482.94325 -88.95955 -61.90654 -61.90590 Alpha occ. eigenvalues -- -56.42702 -56.42672 -56.42313 -56.42293 -56.42246 Alpha occ. eigenvalues -- -56.42244 -8.61869 -8.61849 -8.01903 -6.57386 Alpha occ. eigenvalues -- -6.57384 -6.55984 -6.55983 -6.55774 -6.55774 Alpha occ. eigenvalues -- -5.98550 -5.98196 -5.97010 -2.68933 -2.68932 Alpha occ. eigenvalues -- -2.68582 -2.68581 -2.68414 -2.68413 -2.67300 Alpha occ. eigenvalues -- -2.67299 -2.67294 -2.67293 -0.86935 -0.79883 Alpha occ. eigenvalues -- -0.66568 -0.45302 -0.40647 -0.37766 -0.32008 Alpha occ. eigenvalues -- -0.31834 -0.31375 -0.24313 Alpha virt. eigenvalues -- -0.11112 -0.07288 0.19147 0.21824 0.30147 Alpha virt. eigenvalues -- 0.30617 0.32902 0.35232 0.36026 0.37363 Alpha virt. eigenvalues -- 0.41759 0.43564 0.43775 0.44036 0.44742 Alpha virt. eigenvalues -- 0.45028 0.47484 0.50166 0.50243 0.50721 Alpha virt. eigenvalues -- 0.51280 0.61767 0.65893 0.72906 0.83425 Alpha virt. eigenvalues -- 0.84366 0.87029 1.10081 1.12803 1.53614 Alpha virt. eigenvalues -- 1.57779 3.81832 8.56998 8.60276 72.69447 Alpha virt. eigenvalues -- 73.42847 Condensed to atoms (all electrons): 1 2 3 1 S 15.545319 0.105034 0.105034 2 Br 0.105034 35.053338 -0.036066 3 Br 0.105034 -0.036066 35.053338 Mulliken charges: 1 1 S 0.244613 2 Br -0.122306 3 Br -0.122306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.244613 2 Br -0.122306 3 Br -0.122306 Electronic spatial extent (au): = 956.7665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0509 Tot= 0.0509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5588 YY= -45.6845 ZZ= -47.5652 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6227 YY= 2.2517 ZZ= 0.3710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.3450 XYY= 0.0000 XXY= 0.0000 XXZ= -5.5140 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.9313 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.5329 YYYY= -674.4963 ZZZZ= -139.2093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.8081 XXZZ= -35.7246 YYZZ= -136.2810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.581685441625D+02 E-N=-1.412857858916D+04 KE= 5.509245397280D+03 Symmetry A1 KE= 2.499889495332D+03 Symmetry A2 KE= 3.771927234965D+02 Symmetry B1 KE= 4.161407009097D+02 Symmetry B2 KE= 2.216022477542D+03 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.022604348 0.000000000 -0.015983688 2 35 0.003303426 0.000000000 0.019303782 3 35 0.019300922 0.000000000 -0.003320095 ------------------------------------------------------------------- Cartesian Forces: Max 0.022604348 RMS 0.013053446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019303782 RMS 0.017579239 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 A1 R1 0.15062 R2 0.00000 0.15062 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.15062 0.15062 0.25000 RFO step: Lambda=-5.48589678D-03 EMin= 1.50616450D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08087942 RMS(Int)= 0.00117120 Iteration 2 RMS(Cart)= 0.00267977 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08181 0.01930 0.00000 0.12366 0.12366 4.20547 R2 4.08181 0.01930 0.00000 0.12366 0.12366 4.20547 A1 1.91063 -0.01348 0.00000 -0.05278 -0.05278 1.85786 Item Value Threshold Converged? Maximum Force 0.019304 0.000450 NO RMS Force 0.017579 0.000300 NO Maximum Displacement 0.087720 0.001800 NO RMS Displacement 0.081371 0.001200 NO Predicted change in Energy=-2.834483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.046420 0.000000 -0.032824 2 35 0 0.012300 0.000000 2.191840 3 35 0 2.070587 0.000000 -0.719017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Br 2.225439 0.000000 3 Br 2.225439 3.565057 0.000000 Stoichiometry Br2S Framework group C2V[C2(S),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.084475 2 35 0 0.000000 1.782528 -0.247880 3 35 0 0.000000 -1.782528 -0.247880 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7081612 1.0077118 0.9210360 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 218 primitive gaussians, 79 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 448.1520338363 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 79 RedAO= T EigKep= 7.43D-04 NBF= 32 9 12 26 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 12 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/254251/Gau-21975.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-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=6357915. 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) = -5541.59427666 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000869429 0.000000000 0.000614779 2 35 0.001239188 0.000000000 -0.002674646 3 35 -0.002108617 0.000000000 0.002059866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674646 RMS 0.001434205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005506345 RMS 0.003841431 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= -2.44D-03 DEPred=-2.83D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4802D-01 Trust test= 8.61D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.16754 R2 0.01692 0.16754 A1 0.01641 0.01641 0.22805 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15062 0.17442 0.23809 RFO step: Lambda=-1.65141838D-04 EMin= 1.50616450D-01 Quartic linear search produced a step of -0.06999. Iteration 1 RMS(Cart)= 0.03404392 RMS(Int)= 0.00021004 Iteration 2 RMS(Cart)= 0.00015648 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.63D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20547 -0.00264 -0.00865 -0.00465 -0.01331 4.19216 R2 4.20547 -0.00264 -0.00865 -0.00465 -0.01331 4.19216 A1 1.85786 -0.00551 0.00369 -0.02558 -0.02189 1.83597 Item Value Threshold Converged? Maximum Force 0.005506 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.036802 0.001800 NO RMS Displacement 0.034079 0.001200 NO Predicted change in Energy=-9.396038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.054667 0.000000 -0.038655 2 35 0 0.028133 0.000000 2.178197 3 35 0 2.063001 0.000000 -0.699542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Br 2.218398 0.000000 3 Br 2.218398 3.524496 0.000000 Stoichiometry Br2S Framework group C2V[C2(S),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.096807 2 35 0 0.000000 1.762248 -0.250699 3 35 0 0.000000 -1.762248 -0.250699 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4687228 1.0310396 0.9385992 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 218 primitive gaussians, 79 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 451.0899035246 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 79 RedAO= T EigKep= 7.42D-04 NBF= 32 9 12 26 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 12 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/254251/Gau-21975.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-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=6357915. 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) = -5541.59439054 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000064572 0.000000000 -0.000045659 2 35 0.000279402 0.000000000 -0.000326644 3 35 -0.000214829 0.000000000 0.000372304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372304 RMS 0.000204336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001221591 RMS 0.000750995 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= -1.14D-04 DEPred=-9.40D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 8.4853D-01 8.6592D-02 Trust test= 1.21D+00 RLast= 2.89D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.16074 R2 0.01012 0.16074 A1 0.00236 0.00236 0.19289 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15062 0.17036 0.19339 RFO step: Lambda=-8.73929044D-07 EMin= 1.50616450D-01 Quartic linear search produced a step of 0.21649. Iteration 1 RMS(Cart)= 0.00856270 RMS(Int)= 0.00001596 Iteration 2 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19216 -0.00032 -0.00288 0.00125 -0.00163 4.19053 R2 4.19216 -0.00032 -0.00288 0.00125 -0.00163 4.19053 A1 1.83597 -0.00122 -0.00474 -0.00136 -0.00610 1.82987 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.009164 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-4.392001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.057301 0.000000 -0.040518 2 35 0 0.032220 0.000000 2.175210 3 35 0 2.061548 0.000000 -0.694692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Br 2.217535 0.000000 3 Br 2.217535 3.514898 0.000000 Stoichiometry Br2S Framework group C2V[C2(S),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.100745 2 35 0 0.000000 1.757449 -0.251599 3 35 0 0.000000 -1.757449 -0.251599 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3939384 1.0366778 0.9426583 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 218 primitive gaussians, 79 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 451.6960263312 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 79 RedAO= T EigKep= 7.42D-04 NBF= 32 9 12 26 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 12 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/254251/Gau-21975.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6357915. 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) = -5541.59439481 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017433 0.000000000 -0.000012327 2 35 0.000003182 0.000000000 0.000013991 3 35 0.000014251 0.000000000 -0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017433 RMS 0.000009818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014108 RMS 0.000013142 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.26D-06 DEPred=-4.39D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-03 DXNew= 8.4853D-01 1.9551D-02 Trust test= 9.70D-01 RLast= 6.52D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.16293 R2 0.01232 0.16293 A1 0.00729 0.00729 0.19470 ITU= 1 1 1 0 Eigenvalues --- 0.15062 0.17080 0.19915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00246 -0.00246 Iteration 1 RMS(Cart)= 0.00007370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19053 0.00001 0.00000 0.00009 0.00008 4.19062 R2 4.19053 0.00001 0.00000 0.00009 0.00008 4.19062 A1 1.82987 -0.00001 -0.00001 -0.00005 -0.00006 1.82981 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.514775D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2175 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2175 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.057301 0.000000 -0.040518 2 35 0 0.032220 0.000000 2.175210 3 35 0 2.061548 0.000000 -0.694692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Br 2.217535 0.000000 3 Br 2.217535 3.514898 0.000000 Stoichiometry Br2S Framework group C2V[C2(S),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.100745 2 35 0 0.000000 1.757449 -0.251599 3 35 0 0.000000 -1.757449 -0.251599 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3939384 1.0366778 0.9426583 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.94321-482.94314 -88.96599 -61.90612 -61.90545 Alpha occ. eigenvalues -- -56.42677 -56.42648 -56.42274 -56.42251 -56.42212 Alpha occ. eigenvalues -- -56.42209 -8.61774 -8.61753 -8.02410 -6.57310 Alpha occ. eigenvalues -- -6.57308 -6.55871 -6.55869 -6.55685 -6.55685 Alpha occ. eigenvalues -- -5.99046 -5.98747 -5.97523 -2.68842 -2.68841 Alpha occ. eigenvalues -- -2.68484 -2.68483 -2.68335 -2.68335 -2.67191 Alpha occ. eigenvalues -- -2.67191 -2.67187 -2.67186 -0.85659 -0.79106 Alpha occ. eigenvalues -- -0.67211 -0.44396 -0.40492 -0.37137 -0.32104 Alpha occ. eigenvalues -- -0.31700 -0.30918 -0.24964 Alpha virt. eigenvalues -- -0.12027 -0.09464 0.19782 0.22554 0.29741 Alpha virt. eigenvalues -- 0.30594 0.33332 0.34720 0.36932 0.37231 Alpha virt. eigenvalues -- 0.42178 0.43364 0.43975 0.44189 0.44817 Alpha virt. eigenvalues -- 0.44998 0.47491 0.49332 0.50151 0.50400 Alpha virt. eigenvalues -- 0.50755 0.60764 0.64543 0.71903 0.82365 Alpha virt. eigenvalues -- 0.82379 0.85118 1.07875 1.11882 1.53249 Alpha virt. eigenvalues -- 1.57350 3.81581 8.56694 8.60094 72.62535 Alpha virt. eigenvalues -- 73.39506 Condensed to atoms (all electrons): 1 2 3 1 S 15.514138 0.122922 0.122922 2 Br 0.122922 35.034216 -0.037129 3 Br 0.122922 -0.037129 35.034216 Mulliken charges: 1 1 S 0.240018 2 Br -0.120009 3 Br -0.120009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.240018 2 Br -0.120009 3 Br -0.120009 Electronic spatial extent (au): = 964.1109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0841 Tot= 0.0841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7282 YY= -46.0955 ZZ= -47.0672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7646 YY= 1.8681 ZZ= 0.8965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.8875 XYY= 0.0000 XXY= 0.0000 XXZ= -6.0021 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9515 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.9645 YYYY= -676.8385 ZZZZ= -152.2535 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.3114 XXZZ= -38.5704 YYZZ= -136.6172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.516960263312D+02 E-N=-1.411554606317D+04 KE= 5.509090291367D+03 Symmetry A1 KE= 2.499809480129D+03 Symmetry A2 KE= 3.772015477541D+02 Symmetry B1 KE= 4.161017053668D+02 Symmetry B2 KE= 2.215977558117D+03 B after Tr= -0.023923 0.000000 -0.016916 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S Br,1,B1 Br,1,B2,2,A1 Variables: B1=2.21753517 B2=2.21753517 A1=104.84395467 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\Br2S1\BESSELMAN\12-Apr-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SBr2\\0,1\S,-0.057300 5103,0.,-0.040517579\Br,0.0322203647,0.,2.1752098921\Br,2.0615476748,0 .,-0.6946923124\\Version=EM64L-G09RevD.01\State=1-A1\HF=-5541.5943948\ RMSD=1.538e-09\RMSF=9.818e-06\Dipole=-0.0270125,0.,-0.0191007\Quadrupo le=0.9072908,-2.0553829,1.1480921,0.,-0.3405444,0.\PG=C02V [C2(S1),SGV (Br2)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 1 minutes 40.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:17:12 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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: "/scratch/webmo-13362/254251/Gau-21975.chk" ---- SBr2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.0573005101,0.,-0.0405175792 Br,0,0.0322203649,0.,2.1752098919 Br,0,2.061547675,0.,-0.6946923126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2175 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2175 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.844 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 16 0 -0.057301 0.000000 -0.040518 2 35 0 0.032220 0.000000 2.175210 3 35 0 2.061548 0.000000 -0.694692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 Br 2.217535 0.000000 3 Br 2.217535 3.514898 0.000000 Stoichiometry Br2S Framework group C2V[C2(S),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.100745 2 35 0 0.000000 1.757449 -0.251599 3 35 0 0.000000 -1.757449 -0.251599 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3939384 1.0366778 0.9426583 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 218 primitive gaussians, 79 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 451.6960263312 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 79 RedAO= T EigKep= 7.42D-04 NBF= 32 9 12 26 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 12 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/254251/Gau-21975.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6357915. 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) = -5541.59439481 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 79 NOA= 43 NOB= 43 NVA= 36 NVB= 36 **** Warning!!: The largest alpha MO coefficient is 0.13952636D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Estimated number of processors is: 11 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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=111 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=6320669. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.72D-14 1.11D-08 XBig12= 1.25D+02 6.66D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.72D-14 1.11D-08 XBig12= 1.65D+01 1.63D+00. 9 vectors produced by pass 2 Test12= 1.72D-14 1.11D-08 XBig12= 1.54D+00 3.99D-01. 9 vectors produced by pass 3 Test12= 1.72D-14 1.11D-08 XBig12= 1.37D-02 4.37D-02. 9 vectors produced by pass 4 Test12= 1.72D-14 1.11D-08 XBig12= 2.06D-04 5.15D-03. 9 vectors produced by pass 5 Test12= 1.72D-14 1.11D-08 XBig12= 7.11D-06 1.49D-03. 5 vectors produced by pass 6 Test12= 1.72D-14 1.11D-08 XBig12= 3.41D-08 5.44D-05. 2 vectors produced by pass 7 Test12= 1.72D-14 1.11D-08 XBig12= 7.00D-11 1.86D-06. 1 vectors produced by pass 8 Test12= 1.72D-14 1.11D-08 XBig12= 5.12D-14 6.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 51.56 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.94321-482.94314 -88.96599 -61.90612 -61.90545 Alpha occ. eigenvalues -- -56.42677 -56.42648 -56.42274 -56.42251 -56.42212 Alpha occ. eigenvalues -- -56.42209 -8.61774 -8.61753 -8.02410 -6.57310 Alpha occ. eigenvalues -- -6.57308 -6.55871 -6.55869 -6.55685 -6.55685 Alpha occ. eigenvalues -- -5.99046 -5.98747 -5.97523 -2.68842 -2.68841 Alpha occ. eigenvalues -- -2.68484 -2.68483 -2.68335 -2.68335 -2.67191 Alpha occ. eigenvalues -- -2.67191 -2.67187 -2.67186 -0.85659 -0.79106 Alpha occ. eigenvalues -- -0.67211 -0.44396 -0.40492 -0.37137 -0.32104 Alpha occ. eigenvalues -- -0.31700 -0.30918 -0.24964 Alpha virt. eigenvalues -- -0.12027 -0.09464 0.19782 0.22554 0.29741 Alpha virt. eigenvalues -- 0.30594 0.33332 0.34720 0.36932 0.37231 Alpha virt. eigenvalues -- 0.42178 0.43364 0.43975 0.44189 0.44817 Alpha virt. eigenvalues -- 0.44998 0.47491 0.49332 0.50151 0.50400 Alpha virt. eigenvalues -- 0.50755 0.60764 0.64543 0.71903 0.82365 Alpha virt. eigenvalues -- 0.82379 0.85118 1.07875 1.11882 1.53249 Alpha virt. eigenvalues -- 1.57350 3.81581 8.56694 8.60094 72.62535 Alpha virt. eigenvalues -- 73.39506 Condensed to atoms (all electrons): 1 2 3 1 S 15.514138 0.122922 0.122922 2 Br 0.122922 35.034216 -0.037129 3 Br 0.122922 -0.037129 35.034216 Mulliken charges: 1 1 S 0.240018 2 Br -0.120009 3 Br -0.120009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.240018 2 Br -0.120009 3 Br -0.120009 APT charges: 1 1 S 0.436886 2 Br -0.218443 3 Br -0.218443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.436886 2 Br -0.218443 3 Br -0.218443 Electronic spatial extent (au): = 964.1109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0841 Tot= 0.0841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7282 YY= -46.0955 ZZ= -47.0672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7646 YY= 1.8681 ZZ= 0.8965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.8875 XYY= 0.0000 XXY= 0.0000 XXZ= -6.0021 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9515 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.9645 YYYY= -676.8385 ZZZZ= -152.2535 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.3114 XXZZ= -38.5704 YYZZ= -136.6172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.516960263312D+02 E-N=-1.411554606305D+04 KE= 5.509090291312D+03 Symmetry A1 KE= 2.499809480094D+03 Symmetry A2 KE= 3.772015477520D+02 Symmetry B1 KE= 4.161017053544D+02 Symmetry B2 KE= 2.215977558112D+03 Exact polarizability: 29.630 0.000 80.079 0.000 0.000 44.960 Approx polarizability: 45.865 0.000 145.417 0.000 0.000 85.265 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 5 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0175 0.0116 0.0153 2.3962 7.6522 9.2439 Low frequencies --- 121.3110 404.0167 412.7574 Diagonal vibrational polarizability: 0.0000000 6.6987304 0.6227842 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 A1 A1 B2 Frequencies -- 121.3110 404.0167 412.7570 Red. masses -- 65.8219 39.0289 37.3971 Frc consts -- 0.5707 3.7535 3.7539 IR Inten -- 0.0914 2.7641 42.4081 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.53 0.00 0.00 0.92 0.00 0.94 0.00 2 35 0.00 0.59 0.11 0.00 0.20 -0.19 0.00 -0.19 0.15 3 35 0.00 -0.59 0.11 0.00 -0.20 -0.19 0.00 -0.19 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Molecular mass: 189.80874 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 173.634009 1740.889144 1914.523153 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.49883 0.04975 0.04524 Rotational constants (GHZ): 10.39394 1.03668 0.94266 Zero-point vibrational energy 5611.0 (Joules/Mol) 1.34106 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.54 581.29 593.86 (Kelvin) Zero-point correction= 0.002137 (Hartree/Particle) Thermal correction to Energy= 0.006267 Thermal correction to Enthalpy= 0.007211 Thermal correction to Gibbs Free Energy= -0.027495 Sum of electronic and zero-point Energies= -5541.592258 Sum of electronic and thermal Energies= -5541.588128 Sum of electronic and thermal Enthalpies= -5541.587184 Sum of electronic and thermal Free Energies= -5541.621890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.933 10.797 73.045 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.628 Rotational 0.889 2.981 26.473 Vibrational 2.155 4.835 4.944 Vibration 1 0.609 1.931 3.079 Vibration 2 0.769 1.461 0.948 Vibration 3 0.777 1.443 0.917 Q Log10(Q) Ln(Q) Total Bot 0.443446D+13 12.646841 29.120428 Total V=0 0.426426D+14 13.629843 31.383874 Vib (Bot) 0.316856D+00 -0.499138 -1.149308 Vib (Bot) 1 0.168406D+01 0.226358 0.521208 Vib (Bot) 2 0.439860D+00 -0.356685 -0.821299 Vib (Bot) 3 0.427749D+00 -0.368811 -0.849218 Vib (V=0) 0.304694D+01 0.483864 1.114138 Vib (V=0) 1 0.225672D+01 0.353477 0.813912 Vib (V=0) 2 0.116594D+01 0.066676 0.153528 Vib (V=0) 3 0.115800D+01 0.063710 0.146698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.102785D+09 8.011930 18.448150 Rotational 0.136160D+06 5.134050 11.821586 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017431 0.000000000 -0.000012326 2 35 0.000003181 0.000000000 0.000013990 3 35 0.000014250 0.000000000 -0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017431 RMS 0.000009817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014107 RMS 0.000013140 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 A1 R1 0.14409 R2 0.01991 0.14409 A1 0.01079 0.01079 0.19467 ITU= 0 Eigenvalues --- 0.12417 0.15771 0.20097 Angle between quadratic step and forces= 1.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19053 0.00001 0.00000 0.00009 0.00009 4.19062 R2 4.19053 0.00001 0.00000 0.00009 0.00009 4.19062 A1 1.82987 -0.00001 0.00000 -0.00007 -0.00007 1.82981 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.637924D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2175 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2175 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\Br2S1\BESSELMAN\12-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\SBr2\\0,1\S,-0.0573005101,0.,-0.0405175792\Br,0.0322203649,0.,2.175 2098919\Br,2.061547675,0.,-0.6946923126\\Version=EM64L-G09RevD.01\Stat e=1-A1\HF=-5541.5943948\RMSD=3.176e-10\RMSF=9.817e-06\ZeroPoint=0.0021 371\Thermal=0.0062669\Dipole=-0.0270125,0.,-0.0191007\DipoleDeriv=0.52 31159,0.,-0.3560623,0.,0.012651,0.,-0.3560623,0.,0.77489,-0.0402598,0. ,-0.055548,0.,-0.0063255,0.,0.2551289,0.,-0.6087431,-0.4828561,0.,0.41 16103,0.,-0.0063255,0.,0.1009334,0.,-0.1661469\Polar=56.6667337,0.,29. 6303688,-16.5551825,0.,68.3730156\PG=C02V [C2(S1),SGV(Br2)]\NImag=0\\0 .14516788,0.,0.00005892,-0.00747652,0.,0.15045458,-0.01252658,0.,-0.01 396512,0.01119722,0.,-0.00002946,0.,0.,0.00002330,-0.02102532,0.,-0.13 528465,0.00299416,0.,0.14420909,-0.13264130,0.,0.02144164,0.00132935,0 .,0.01803117,0.13131194,0.,-0.00002946,0.,0.,0.00000616,0.,0.,0.000023 30,0.02850184,0.,-0.01516993,0.01097096,0.,-0.00892445,-0.03947281,0., 0.02409438\\0.00001743,0.,0.00001233,-0.00000318,0.,-0.00001399,-0.000 01425,0.,0.00000166\\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 48.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:17:17 2018.