Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134128/Gau-126803.inp" -scrdir="/scratch/webmo-1704971/134128/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 126804. 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 24-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------ CCl3Br ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Br 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Variables: B1 1.91 B2 1.76 B3 1.76 B4 1.76 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.91 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.76 estimate D2E/DX2 ! ! R4 R(1,5) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.910000 3 17 0 1.659344 0.000000 -0.586667 4 17 0 -0.829672 1.437034 -0.586667 5 17 0 -0.829672 -1.437034 -0.586667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.910000 0.000000 3 Cl 1.760000 2.997794 0.000000 4 Cl 1.760000 2.997794 2.874068 0.000000 5 Cl 1.760000 2.997794 2.874068 2.874068 0.000000 Stoichiometry CBrCl3 Framework group C3V[C3(CBr),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.401413 2 35 0 0.000000 0.000000 1.508587 3 17 0 0.000000 1.659344 -0.988080 4 17 0 -1.437034 -0.829672 -0.988080 5 17 0 1.437034 -0.829672 -0.988080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7496120 1.1813074 1.1813074 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 102 basis functions, 267 primitive gaussians, 102 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 624.9118300898 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 102 RedAO= T EigKep= 7.45D-04 NBF= 66 36 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 66 36 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=20776271. 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) = -3990.36144347 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.94278-101.58212-101.58212-101.58212 -61.90540 Alpha occ. eigenvalues -- -56.42635 -56.42178 -56.42178 -10.41986 -9.49989 Alpha occ. eigenvalues -- -9.49989 -9.49988 -8.61750 -7.26480 -7.26477 Alpha occ. eigenvalues -- -7.26477 -7.25325 -7.25325 -7.25325 -7.25325 Alpha occ. eigenvalues -- -7.25325 -7.25324 -6.57287 -6.55760 -6.55760 Alpha occ. eigenvalues -- -2.68829 -2.68396 -2.68396 -2.67175 -2.67175 Alpha occ. eigenvalues -- -0.98292 -0.86179 -0.86179 -0.81132 -0.62886 Alpha occ. eigenvalues -- -0.50580 -0.50580 -0.49411 -0.37526 -0.37526 Alpha occ. eigenvalues -- -0.34828 -0.34828 -0.34518 -0.32040 -0.30307 Alpha occ. eigenvalues -- -0.30307 Alpha virt. eigenvalues -- -0.07013 -0.01955 -0.00647 -0.00647 0.21588 Alpha virt. eigenvalues -- 0.30414 0.33237 0.33237 0.35816 0.35816 Alpha virt. eigenvalues -- 0.39672 0.39815 0.39815 0.40856 0.43460 Alpha virt. eigenvalues -- 0.43460 0.44209 0.47308 0.47308 0.49114 Alpha virt. eigenvalues -- 0.49114 0.49196 0.55312 0.59131 0.59131 Alpha virt. eigenvalues -- 0.62674 0.62674 0.75044 0.80993 0.80993 Alpha virt. eigenvalues -- 0.83122 0.84707 0.84707 0.86288 0.86288 Alpha virt. eigenvalues -- 0.88142 0.93775 1.03045 1.05358 1.05358 Alpha virt. eigenvalues -- 1.17713 1.17713 1.20720 1.36379 1.59462 Alpha virt. eigenvalues -- 1.73274 1.73274 2.03681 2.09368 2.09368 Alpha virt. eigenvalues -- 3.93072 4.25648 4.25648 4.29427 8.59923 Alpha virt. eigenvalues -- 73.31279 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.428005 0.239724 0.216929 0.216929 0.216929 2 Br 0.239724 34.968149 -0.079999 -0.079999 -0.079999 3 Cl 0.216929 -0.079999 16.929849 -0.081121 -0.081121 4 Cl 0.216929 -0.079999 -0.081121 16.929849 -0.081121 5 Cl 0.216929 -0.079999 -0.081121 -0.081121 16.929849 Mulliken charges: 1 1 C -0.318516 2 Br 0.032125 3 Cl 0.095464 4 Cl 0.095464 5 Cl 0.095464 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.318516 2 Br 0.032125 3 Cl 0.095464 4 Cl 0.095464 5 Cl 0.095464 Electronic spatial extent (au): = 1101.4090 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2786 Tot= 0.2786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6179 YY= -60.6179 ZZ= -59.3119 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4354 YY= -0.4354 ZZ= 0.8707 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.9211 ZZZ= 45.2233 XYY= 0.0000 XXY= -3.9211 XXZ= 8.8336 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.8336 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.2961 YYYY= -355.2961 ZZZZ= -504.5396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -7.4698 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -118.4320 XXZZ= -147.0492 YYZZ= -147.0492 XXYZ= 7.4698 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 6.249118300898D+02 E-N=-1.075158294958D+04 KE= 3.970402714277D+03 Symmetry A' KE= 3.086396579230D+03 Symmetry A" KE= 8.840061350472D+02 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 6 -0.000000000 0.000000000 -0.006569937 2 35 -0.000000000 -0.000000000 0.022632497 3 17 0.016610148 -0.000000000 -0.005354187 4 17 -0.008305074 0.014384810 -0.005354187 5 17 -0.008305074 -0.014384810 -0.005354187 ------------------------------------------------------------------- Cartesian Forces: Max 0.022632497 RMS 0.009896420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022632497 RMS 0.010095425 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.17771 R2 0.00000 0.29539 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.29539 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00238 D2 0.00000 0.00238 D3 0.00000 0.00000 0.00238 D4 0.00000 0.00000 0.00000 0.00238 ITU= 0 Eigenvalues --- 0.07857 0.08851 0.13444 0.17771 0.25000 Eigenvalues --- 0.25000 0.29539 0.29539 0.29539 RFO step: Lambda=-5.83626523D-03 EMin= 7.85693784D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04124006 RMS(Int)= 0.00005298 Iteration 2 RMS(Cart)= 0.00005075 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000720 ClnCor: largest displacement from symmetrization is 2.68D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.02263 0.00000 0.12331 0.12331 3.73268 R2 3.32592 0.01744 0.00000 0.05791 0.05793 3.38385 R3 3.32592 0.01744 0.00000 0.05791 0.05793 3.38385 R4 3.32592 0.01744 0.00000 0.05791 0.05793 3.38385 A1 1.91063 -0.00018 0.00000 -0.00294 -0.00297 1.90766 A2 1.91063 -0.00028 0.00000 -0.00301 -0.00297 1.90766 A3 1.91063 -0.00055 0.00000 -0.00308 -0.00297 1.90766 A4 1.91063 0.00007 0.00000 0.00291 0.00296 1.91360 A5 1.91063 0.00044 0.00000 0.00306 0.00296 1.91360 A6 1.91063 0.00050 0.00000 0.00306 0.00296 1.91360 D1 2.09440 -0.00035 0.00000 -0.00366 -0.00365 2.09075 D2 -2.09440 0.00029 0.00000 0.00361 0.00365 -2.09075 D3 2.09440 -0.00038 0.00000 -0.00370 -0.00365 2.09075 D4 -2.09440 -0.00066 0.00000 -0.00731 -0.00730 -2.10169 Item Value Threshold Converged? Maximum Force 0.022632 0.000450 NO RMS Force 0.010095 0.000300 NO Maximum Displacement 0.104471 0.001800 NO RMS Displacement 0.041239 0.001200 NO Predicted change in Energy=-2.992334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.009968 2 35 0 0.000000 -0.000000 1.965283 3 17 0 1.690012 0.000000 -0.601833 4 17 0 -0.845006 1.463593 -0.601833 5 17 0 -0.845006 -1.463593 -0.601833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.975251 0.000000 3 Cl 1.790654 3.073471 0.000000 4 Cl 1.790654 3.073471 2.927186 0.000000 5 Cl 1.790654 3.073471 2.927186 2.927186 0.000000 Stoichiometry CBrCl3 Framework group C3V[C3(CBr),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.423355 2 35 0 0.000000 0.000000 1.551896 3 17 0 0.000000 1.690012 -1.015220 4 17 0 -1.463593 -0.845006 -1.015220 5 17 0 1.463593 -0.845006 -1.015220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6866897 1.1241916 1.1241916 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 102 basis functions, 267 primitive gaussians, 102 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 610.7595411823 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 102 RedAO= T EigKep= 7.47D-04 NBF= 66 36 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 66 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134128/Gau-126804.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 (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=20776271. 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) = -3990.36402987 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0051 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 6 0.000000000 -0.000000000 -0.001438163 2 35 0.000000000 -0.000000000 -0.002103322 3 17 -0.000749372 -0.000000000 0.001180495 4 17 0.000374686 -0.000648975 0.001180495 5 17 0.000374686 0.000648975 0.001180495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103322 RMS 0.000907659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103322 RMS 0.000976459 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-03 DEPred=-2.99D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7829D-01 Trust test= 8.64D-01 RLast= 1.59D-01 DXMaxT set to 4.78D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19104 R2 0.00735 0.29884 R3 0.00735 0.00345 0.29884 R4 0.00735 0.00345 0.00345 0.29884 A1 0.00342 0.00266 0.00266 0.00266 0.24991 A2 0.00374 0.00290 0.00290 0.00290 -0.00009 A3 0.00459 0.00353 0.00353 0.00353 -0.00009 A4 -0.00306 -0.00238 -0.00238 -0.00238 0.00010 A5 -0.00422 -0.00326 -0.00326 -0.00326 0.00009 A6 -0.00440 -0.00339 -0.00339 -0.00339 0.00009 D1 0.00113 0.00085 0.00085 0.00085 0.00001 D2 -0.00095 -0.00071 -0.00071 -0.00071 -0.00000 D3 0.00124 0.00093 0.00093 0.00093 0.00001 D4 0.00218 0.00164 0.00164 0.00164 0.00001 A2 A3 A4 A5 A6 A2 0.24991 A3 -0.00008 0.24993 A4 0.00009 0.00009 0.24990 A5 0.00008 0.00007 -0.00009 0.24992 A6 0.00008 0.00007 -0.00009 -0.00007 0.24993 D1 0.00001 0.00002 -0.00000 -0.00001 -0.00002 D2 -0.00001 -0.00002 0.00000 0.00001 0.00001 D3 0.00001 0.00002 -0.00000 -0.00002 -0.00002 D4 0.00002 0.00004 -0.00000 -0.00003 -0.00003 D1 D2 D3 D4 D1 0.00239 D2 -0.00001 0.00239 D3 0.00001 -0.00001 0.00239 D4 0.00002 -0.00002 0.00003 0.00242 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07814 0.08755 0.13491 0.18978 0.24952 Eigenvalues --- 0.25000 0.29539 0.29539 0.30832 RFO step: Lambda=-4.82098371D-05 EMin= 7.81404146D-02 Quartic linear search produced a step of -0.07563. Iteration 1 RMS(Cart)= 0.00733361 RMS(Int)= 0.00003492 Iteration 2 RMS(Cart)= 0.00002863 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002211 ClnCor: largest displacement from symmetrization is 2.41D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73268 -0.00210 -0.00933 -0.00165 -0.01097 3.72171 R2 3.38385 -0.00110 -0.00438 0.00113 -0.00324 3.38060 R3 3.38385 -0.00110 -0.00438 0.00113 -0.00324 3.38060 R4 3.38385 -0.00110 -0.00438 0.00113 -0.00324 3.38060 A1 1.90766 -0.00032 0.00022 -0.00551 -0.00530 1.90236 A2 1.90766 -0.00050 0.00022 -0.00557 -0.00530 1.90236 A3 1.90766 -0.00099 0.00022 -0.00562 -0.00530 1.90236 A4 1.91360 0.00013 -0.00022 0.00545 0.00524 1.91883 A5 1.91360 0.00079 -0.00022 0.00557 0.00524 1.91883 A6 1.91360 0.00089 -0.00022 0.00557 0.00524 1.91883 D1 2.09075 -0.00063 0.00028 -0.00683 -0.00656 2.08419 D2 -2.09075 0.00052 -0.00028 0.00680 0.00656 -2.08419 D3 2.09075 -0.00068 0.00028 -0.00686 -0.00656 2.08419 D4 -2.10169 -0.00120 0.00055 -0.01366 -0.01312 -2.11481 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.019644 0.001800 NO RMS Displacement 0.007301 0.001200 NO Predicted change in Energy=-3.897883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.014556 2 35 0 0.000000 0.000000 1.954888 3 17 0 1.691503 0.000000 -0.596894 4 17 0 -0.845752 1.464885 -0.596894 5 17 0 -0.845752 -1.464885 -0.596894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.969444 0.000000 3 Cl 1.788939 3.061499 0.000000 4 Cl 1.788939 3.061499 2.929770 0.000000 5 Cl 1.788939 3.061499 2.929770 2.929770 0.000000 Stoichiometry CBrCl3 Framework group C3V[C3(CBr),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.426427 2 35 0 0.000000 0.000000 1.543017 3 17 0 0.000000 1.691503 -1.008765 4 17 0 -1.464885 -0.845752 -1.008765 5 17 0 1.464885 -0.845752 -1.008765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6837158 1.1323443 1.1323443 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 102 basis functions, 267 primitive gaussians, 102 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 612.0758015859 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 102 RedAO= T EigKep= 7.46D-04 NBF= 66 36 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 66 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134128/Gau-126804.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 (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=20776271. 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) = -3990.36406173 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0051 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 6 -0.000000000 0.000000000 -0.000247517 2 35 0.000000000 0.000000000 0.000607188 3 17 -0.000457658 -0.000000000 -0.000119890 4 17 0.000228829 -0.000396344 -0.000119890 5 17 0.000228829 0.000396344 -0.000119890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607188 RMS 0.000270976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607188 RMS 0.000306552 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.19D-05 DEPred=-3.90D-05 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.0438D-01 7.4680D-02 Trust test= 8.17D-01 RLast= 2.49D-02 DXMaxT set to 4.78D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20024 R2 -0.00580 0.28925 R3 -0.00580 -0.00614 0.28925 R4 -0.00580 -0.00614 -0.00614 0.28925 A1 -0.02137 -0.01254 -0.01254 -0.01254 0.22509 A2 -0.01509 -0.01119 -0.01119 -0.01119 -0.02368 A3 0.00147 -0.00762 -0.00762 -0.00762 -0.02044 A4 0.02776 0.01382 0.01382 0.01382 0.02592 A5 0.00499 0.00891 0.00891 0.00891 0.02147 A6 0.00159 0.00817 0.00817 0.00817 0.02080 D1 0.02110 0.00446 0.00446 0.00446 0.00388 D2 -0.01743 -0.00367 -0.00367 -0.00367 -0.00316 D3 0.02305 0.00488 0.00488 0.00488 0.00426 D4 0.04048 0.00855 0.00855 0.00855 0.00743 A2 A3 A4 A5 A6 A2 0.22813 A3 -0.01709 0.24176 A4 0.02533 0.02376 0.22375 A5 0.01876 0.01160 -0.02410 0.23574 A6 0.01778 0.00979 -0.02378 -0.01279 0.23885 D1 0.00588 0.01117 -0.00171 -0.00897 -0.01006 D2 -0.00482 -0.00921 0.00137 0.00739 0.00829 D3 0.00644 0.01220 -0.00190 -0.00981 -0.01099 D4 0.01127 0.02141 -0.00326 -0.01720 -0.01928 D1 D2 D3 D4 D1 0.00923 D2 -0.00568 0.00709 D3 0.00747 -0.00620 0.01053 D4 0.01316 -0.01091 0.01435 0.02764 ITU= 1 1 0 Eigenvalues --- 0.08096 0.10143 0.13619 0.19937 0.25000 Eigenvalues --- 0.26143 0.28311 0.29539 0.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.99771605D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81294 0.18706 Iteration 1 RMS(Cart)= 0.00179323 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 ClnCor: largest displacement from symmetrization is 9.33D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72171 0.00061 0.00205 0.00024 0.00229 3.72400 R2 3.38060 -0.00039 0.00061 -0.00188 -0.00127 3.37933 R3 3.38060 -0.00039 0.00061 -0.00188 -0.00127 3.37933 R4 3.38060 -0.00039 0.00061 -0.00188 -0.00127 3.37933 A1 1.90236 0.00010 0.00099 0.00017 0.00117 1.90352 A2 1.90236 0.00015 0.00099 0.00018 0.00117 1.90352 A3 1.90236 0.00030 0.00099 0.00018 0.00117 1.90352 A4 1.91883 -0.00003 -0.00098 -0.00017 -0.00115 1.91769 A5 1.91883 -0.00023 -0.00098 -0.00017 -0.00115 1.91769 A6 1.91883 -0.00026 -0.00098 -0.00017 -0.00115 1.91769 D1 2.08419 0.00019 0.00123 0.00022 0.00145 2.08563 D2 -2.08419 -0.00016 -0.00123 -0.00022 -0.00145 -2.08563 D3 2.08419 0.00021 0.00123 0.00022 0.00145 2.08563 D4 -2.11481 0.00036 0.00245 0.00044 0.00289 -2.11192 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.003824 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-2.998215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.013747 2 35 0 -0.000000 0.000000 1.956912 3 17 0 1.690188 0.000000 -0.597835 4 17 0 -0.845094 1.463745 -0.597835 5 17 0 -0.845094 -1.463745 -0.597835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.970658 0.000000 3 Cl 1.788266 3.063245 0.000000 4 Cl 1.788266 3.063245 2.927491 0.000000 5 Cl 1.788266 3.063245 2.927491 2.927491 0.000000 Stoichiometry CBrCl3 Framework group C3V[C3(CBr),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.425919 2 35 0 0.000000 0.000000 1.544740 3 17 0 0.000000 1.690188 -1.010007 4 17 0 -1.463745 -0.845094 -1.010007 5 17 0 1.463745 -0.845094 -1.010007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6863384 1.1312215 1.1312215 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 102 basis functions, 267 primitive gaussians, 102 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 612.0211850578 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 102 RedAO= T EigKep= 7.47D-04 NBF= 66 36 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 66 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134128/Gau-126804.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 (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=20776271. 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) = -3990.36406492 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0051 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 6 -0.000000000 0.000000000 -0.000295184 2 35 -0.000000000 -0.000000000 0.000165830 3 17 -0.000058723 -0.000000000 0.000043118 4 17 0.000029362 -0.000050856 0.000043118 5 17 0.000029362 0.000050856 0.000043118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295184 RMS 0.000093294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165830 RMS 0.000056876 Search for a local minimum. Step number 4 out of a maximum of 24 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= -3.19D-06 DEPred=-3.00D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-03 DXNew= 8.0438D-01 1.7176D-02 Trust test= 1.07D+00 RLast= 5.73D-03 DXMaxT set to 4.78D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17761 R2 0.01419 0.28147 R3 0.01419 -0.01392 0.28147 R4 0.01419 -0.01392 -0.01392 0.28147 A1 -0.01011 -0.00164 -0.00164 -0.00164 0.21441 A2 -0.00653 -0.00212 -0.00212 -0.00212 -0.03379 A3 0.00296 -0.00343 -0.00343 -0.00343 -0.02904 A4 0.01379 0.00106 0.00106 0.00106 0.03710 A5 0.00074 0.00287 0.00287 0.00287 0.03057 A6 -0.00119 0.00312 0.00312 0.00312 0.02960 D1 0.01212 -0.00172 -0.00172 -0.00172 0.00571 D2 -0.01009 0.00152 0.00152 0.00152 -0.00467 D3 0.01332 -0.00197 -0.00197 -0.00197 0.00628 D4 0.02341 -0.00349 -0.00349 -0.00349 0.01096 A2 A3 A4 A5 A6 A2 0.21884 A3 -0.02421 0.23857 A4 0.03621 0.03388 0.21239 A5 0.02665 0.01631 -0.03440 0.22983 A6 0.02523 0.01370 -0.03392 -0.01806 0.23430 D1 0.00857 0.01614 -0.00258 -0.01299 -0.01453 D2 -0.00706 -0.01336 0.00207 0.01074 0.01203 D3 0.00942 0.01770 -0.00286 -0.01425 -0.01594 D4 0.01648 0.03106 -0.00493 -0.02499 -0.02796 D1 D2 D3 D4 D1 0.01221 D2 -0.00819 0.00920 D3 0.01076 -0.00896 0.01415 D4 0.01895 -0.01578 0.02073 0.03890 ITU= 1 1 1 0 Eigenvalues --- 0.08125 0.11067 0.13639 0.17351 0.25000 Eigenvalues --- 0.25927 0.27152 0.29539 0.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.85295818D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11212 -0.08783 -0.02429 Iteration 1 RMS(Cart)= 0.00022680 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 1.97D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72400 0.00017 -0.00001 0.00113 0.00112 3.72512 R2 3.37933 -0.00007 -0.00022 -0.00015 -0.00037 3.37897 R3 3.37933 -0.00007 -0.00022 -0.00015 -0.00037 3.37897 R4 3.37933 -0.00007 -0.00022 -0.00015 -0.00037 3.37897 A1 1.90352 -0.00001 0.00000 -0.00016 -0.00016 1.90337 A2 1.90352 -0.00001 0.00000 -0.00016 -0.00016 1.90337 A3 1.90352 -0.00002 0.00000 -0.00016 -0.00016 1.90337 A4 1.91769 0.00000 -0.00000 0.00016 0.00016 1.91785 A5 1.91769 0.00002 -0.00000 0.00016 0.00016 1.91785 A6 1.91769 0.00002 -0.00000 0.00016 0.00016 1.91785 D1 2.08563 -0.00002 0.00000 -0.00020 -0.00020 2.08544 D2 -2.08563 0.00001 -0.00000 0.00020 0.00020 -2.08544 D3 2.08563 -0.00002 0.00000 -0.00020 -0.00020 2.08544 D4 -2.11192 -0.00003 0.00001 -0.00040 -0.00040 -2.11231 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.423739D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9707 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.7883 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7883 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.7883 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0639 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0639 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.0639 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8754 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8754 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8754 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 119.498 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -119.498 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 119.498 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -121.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.013747 2 35 0 -0.000000 0.000000 1.956912 3 17 0 1.690188 -0.000000 -0.597835 4 17 0 -0.845094 1.463745 -0.597835 5 17 0 -0.845094 -1.463745 -0.597835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.970658 0.000000 3 Cl 1.788266 3.063245 0.000000 4 Cl 1.788266 3.063245 2.927491 0.000000 5 Cl 1.788266 3.063245 2.927491 2.927491 0.000000 Stoichiometry CBrCl3 Framework group C3V[C3(CBr),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.425919 2 35 0 0.000000 0.000000 1.544740 3 17 0 0.000000 1.690188 -1.010007 4 17 0 -1.463745 -0.845094 -1.010007 5 17 0 1.463745 -0.845094 -1.010007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6863384 1.1312215 1.1312215 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.94222-101.58519-101.58519-101.58519 -61.90465 Alpha occ. eigenvalues -- -56.42564 -56.42108 -56.42108 -10.42643 -9.50214 Alpha occ. eigenvalues -- -9.50214 -9.50212 -8.61627 -7.26716 -7.26714 Alpha occ. eigenvalues -- -7.26714 -7.25554 -7.25554 -7.25554 -7.25553 Alpha occ. eigenvalues -- -7.25552 -7.25552 -6.57172 -6.55635 -6.55635 Alpha occ. eigenvalues -- -2.68700 -2.68274 -2.68274 -2.67047 -2.67047 Alpha occ. eigenvalues -- -0.96882 -0.85902 -0.85902 -0.80293 -0.63090 Alpha occ. eigenvalues -- -0.50016 -0.50016 -0.48612 -0.37304 -0.37304 Alpha occ. eigenvalues -- -0.34856 -0.34856 -0.34370 -0.32357 -0.30416 Alpha occ. eigenvalues -- -0.30416 Alpha virt. eigenvalues -- -0.08696 -0.03354 -0.01470 -0.01470 0.21404 Alpha virt. eigenvalues -- 0.30104 0.33051 0.33051 0.36101 0.36101 Alpha virt. eigenvalues -- 0.39812 0.39911 0.39911 0.40544 0.43015 Alpha virt. eigenvalues -- 0.43015 0.44012 0.47342 0.47342 0.49534 Alpha virt. eigenvalues -- 0.49562 0.49562 0.54948 0.60029 0.60029 Alpha virt. eigenvalues -- 0.61802 0.61802 0.74177 0.80619 0.80619 Alpha virt. eigenvalues -- 0.83084 0.84397 0.84397 0.85531 0.85531 Alpha virt. eigenvalues -- 0.87302 0.91574 1.00490 1.03531 1.03531 Alpha virt. eigenvalues -- 1.15889 1.15889 1.18892 1.36543 1.58693 Alpha virt. eigenvalues -- 1.71369 1.71369 2.01699 2.06686 2.06686 Alpha virt. eigenvalues -- 3.92306 4.24844 4.24844 4.27921 8.59794 Alpha virt. eigenvalues -- 73.23057 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.425899 0.235009 0.214065 0.214065 0.214065 2 Br 0.235009 34.950793 -0.070660 -0.070660 -0.070660 3 Cl 0.214065 -0.070660 16.909999 -0.072856 -0.072856 4 Cl 0.214065 -0.070660 -0.072856 16.909999 -0.072856 5 Cl 0.214065 -0.070660 -0.072856 -0.072856 16.909999 Mulliken charges: 1 1 C -0.303103 2 Br 0.026179 3 Cl 0.092308 4 Cl 0.092308 5 Cl 0.092308 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.303103 2 Br 0.026179 3 Cl 0.092308 4 Cl 0.092308 5 Cl 0.092308 Electronic spatial extent (au): = 1142.5062 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.1909 Tot= 0.1909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6232 YY= -60.6232 ZZ= -59.3965 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4089 YY= -0.4089 ZZ= 0.8178 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.2053 ZZZ= 46.4344 XYY= 0.0000 XXY= -4.2053 XXZ= 8.9191 XZZ= 0.0000 YZZ= -0.0000 YYZ= 8.9191 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.6157 YYYY= -365.6157 ZZZZ= -526.2279 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -7.9126 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -121.8719 XXZZ= -152.6727 YYZZ= -152.6727 XXYZ= 7.9126 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 6.120211850578D+02 E-N=-1.072563416660D+04 KE= 3.970166735933D+03 Symmetry A' KE= 3.086260078502D+03 Symmetry A" KE= 8.839066574317D+02 B after Tr= 0.000000 -0.000000 -0.020331 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C Br,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Variables: B1=1.97065837 B2=1.78826561 B3=1.78826561 B4=1.78826561 A1=109.06393793 A2=109.06393793 A3=109.06393793 D1=-120. D2=120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\FOpt\RB3LYP\6-31G(d)\C1Br1Cl3\BESSELMAN\24-Apr-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CCl3Br\\0,1\C,0.,0 .,-0.0137466491\Br,0.,0.,1.9569117228\Cl,1.6901875997,0.,-0.5978354719 \Cl,-0.8450937998,1.4637453985,-0.5978354719\Cl,-0.8450937998,-1.46374 53985,-0.5978354719\\Version=ES64L-G16RevC.01\State=1-A1\HF=-3990.3640 649\RMSD=1.990e-09\RMSF=9.329e-05\Dipole=0.,0.,0.0751174\Quadrupole=-0 .3040257,-0.3040257,0.6080513,0.,0.,0.\PG=C03V [C3(C1Br1),3SGV(Cl1)]\\ @ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 24 08:44:23 2024. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=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-1704971/134128/Gau-126804.chk" ------ CCl3Br ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,-0.0137466491 Br,0,0.,0.,1.9569117228 Cl,0,1.6901875997,0.,-0.5978354719 Cl,0,-0.8450937998,1.4637453985,-0.5978354719 Cl,0,-0.8450937998,-1.4637453985,-0.5978354719 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9707 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7883 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.7883 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0639 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0639 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.0639 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.8754 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8754 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8754 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 119.498 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -119.498 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 119.498 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -121.0039 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 6 0 -0.000000 0.000000 -0.013747 2 35 0 -0.000000 0.000000 1.956912 3 17 0 1.690188 -0.000000 -0.597835 4 17 0 -0.845094 1.463745 -0.597835 5 17 0 -0.845094 -1.463745 -0.597835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.970658 0.000000 3 Cl 1.788266 3.063245 0.000000 4 Cl 1.788266 3.063245 2.927491 0.000000 5 Cl 1.788266 3.063245 2.927491 2.927491 0.000000 Stoichiometry CBrCl3 Framework group C3V[C3(CBr),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.425919 2 35 0 0.000000 0.000000 1.544740 3 17 0 0.000000 1.690188 -1.010007 4 17 0 -1.463745 -0.845094 -1.010007 5 17 0 1.463745 -0.845094 -1.010007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6863384 1.1312215 1.1312215 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 102 basis functions, 267 primitive gaussians, 102 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 612.0211850578 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 102 RedAO= T EigKep= 7.47D-04 NBF= 66 36 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 66 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134128/Gau-126804.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 (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=20776271. 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) = -3990.36406492 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 102 NOA= 46 NOB= 46 NVA= 56 NVB= 56 **** Warning!!: The largest alpha MO coefficient is 0.19715346D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=20778640. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.15D-14 8.33D-09 XBig12= 5.80D+01 3.61D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.15D-14 8.33D-09 XBig12= 6.62D+00 6.49D-01. 12 vectors produced by pass 2 Test12= 2.15D-14 8.33D-09 XBig12= 2.93D-01 1.52D-01. 12 vectors produced by pass 3 Test12= 2.15D-14 8.33D-09 XBig12= 1.05D-02 2.69D-02. 12 vectors produced by pass 4 Test12= 2.15D-14 8.33D-09 XBig12= 7.54D-05 1.95D-03. 12 vectors produced by pass 5 Test12= 2.15D-14 8.33D-09 XBig12= 7.64D-07 2.53D-04. 11 vectors produced by pass 6 Test12= 2.15D-14 8.33D-09 XBig12= 1.56D-09 9.34D-06. 4 vectors produced by pass 7 Test12= 2.15D-14 8.33D-09 XBig12= 2.48D-12 4.14D-07. 2 vectors produced by pass 8 Test12= 2.15D-14 8.33D-09 XBig12= 5.30D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 57.50 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 (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.94222-101.58519-101.58519-101.58519 -61.90465 Alpha occ. eigenvalues -- -56.42564 -56.42108 -56.42108 -10.42643 -9.50214 Alpha occ. eigenvalues -- -9.50214 -9.50212 -8.61627 -7.26716 -7.26714 Alpha occ. eigenvalues -- -7.26714 -7.25554 -7.25554 -7.25554 -7.25553 Alpha occ. eigenvalues -- -7.25552 -7.25552 -6.57172 -6.55635 -6.55635 Alpha occ. eigenvalues -- -2.68700 -2.68274 -2.68274 -2.67047 -2.67047 Alpha occ. eigenvalues -- -0.96882 -0.85902 -0.85902 -0.80293 -0.63090 Alpha occ. eigenvalues -- -0.50016 -0.50016 -0.48612 -0.37304 -0.37304 Alpha occ. eigenvalues -- -0.34856 -0.34856 -0.34370 -0.32357 -0.30416 Alpha occ. eigenvalues -- -0.30416 Alpha virt. eigenvalues -- -0.08696 -0.03354 -0.01470 -0.01470 0.21404 Alpha virt. eigenvalues -- 0.30104 0.33051 0.33051 0.36101 0.36101 Alpha virt. eigenvalues -- 0.39812 0.39911 0.39911 0.40544 0.43015 Alpha virt. eigenvalues -- 0.43015 0.44012 0.47342 0.47342 0.49534 Alpha virt. eigenvalues -- 0.49562 0.49562 0.54948 0.60029 0.60029 Alpha virt. eigenvalues -- 0.61802 0.61802 0.74177 0.80619 0.80619 Alpha virt. eigenvalues -- 0.83084 0.84397 0.84397 0.85531 0.85531 Alpha virt. eigenvalues -- 0.87302 0.91574 1.00490 1.03531 1.03531 Alpha virt. eigenvalues -- 1.15889 1.15889 1.18892 1.36543 1.58693 Alpha virt. eigenvalues -- 1.71369 1.71369 2.01699 2.06686 2.06686 Alpha virt. eigenvalues -- 3.92306 4.24844 4.24844 4.27921 8.59794 Alpha virt. eigenvalues -- 73.23057 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.425899 0.235009 0.214065 0.214065 0.214065 2 Br 0.235009 34.950793 -0.070660 -0.070660 -0.070660 3 Cl 0.214065 -0.070660 16.909999 -0.072856 -0.072856 4 Cl 0.214065 -0.070660 -0.072856 16.909999 -0.072856 5 Cl 0.214065 -0.070660 -0.072856 -0.072856 16.909999 Mulliken charges: 1 1 C -0.303103 2 Br 0.026179 3 Cl 0.092308 4 Cl 0.092308 5 Cl 0.092308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.303103 2 Br 0.026179 3 Cl 0.092308 4 Cl 0.092308 5 Cl 0.092308 APT charges: 1 1 C 1.395703 2 Br -0.265242 3 Cl -0.376820 4 Cl -0.376820 5 Cl -0.376820 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.395703 2 Br -0.265242 3 Cl -0.376820 4 Cl -0.376820 5 Cl -0.376820 Electronic spatial extent (au): = 1142.5062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.1909 Tot= 0.1909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6232 YY= -60.6232 ZZ= -59.3965 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4089 YY= -0.4089 ZZ= 0.8178 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.2053 ZZZ= 46.4344 XYY= 0.0000 XXY= -4.2053 XXZ= 8.9191 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.9191 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.6157 YYYY= -365.6157 ZZZZ= -526.2279 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -7.9126 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -121.8719 XXZZ= -152.6727 YYZZ= -152.6727 XXYZ= 7.9126 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 6.120211850578D+02 E-N=-1.072563416417D+04 KE= 3.970166735103D+03 Symmetry A' KE= 3.086260077959D+03 Symmetry A" KE= 8.839066571441D+02 Exact polarizability: 55.333 -0.000 55.333 0.000 0.001 61.837 Approx polarizability: 86.392 -0.000 86.392 0.000 0.000 96.331 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3854 -5.3842 -1.8336 0.0061 0.0580 0.4327 Low frequencies --- 192.0507 192.0510 245.4421 Diagonal vibrational polarizability: 8.7914518 8.7912117 10.2637060 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 E E A1 Frequencies -- 192.0507 192.0510 245.4421 Red. masses -- 37.9369 37.9369 49.3748 Frc consts -- 0.8244 0.8244 1.7525 IR Inten -- 0.0039 0.0039 0.3580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 -0.00 0.17 0.00 0.00 -0.00 -0.00 0.02 2 35 -0.00 0.29 -0.00 -0.29 -0.00 0.00 0.00 0.00 0.57 3 17 0.00 0.03 0.64 0.43 -0.00 -0.00 -0.00 -0.19 -0.43 4 17 0.20 -0.31 -0.32 0.08 -0.20 0.55 0.16 0.09 -0.43 5 17 -0.20 -0.31 -0.32 0.08 0.20 -0.55 -0.16 0.09 -0.43 4 5 6 E E A1 Frequencies -- 296.1525 296.1566 417.2966 Red. masses -- 32.3703 32.3704 33.7413 Frc consts -- 1.6727 1.6728 3.4618 IR Inten -- 0.1387 0.1388 0.2802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.37 0.00 -0.37 0.00 0.00 -0.00 -0.00 -0.32 2 35 -0.00 -0.12 0.00 0.12 -0.00 0.00 0.00 0.00 0.16 3 17 -0.00 0.55 -0.23 0.46 0.00 -0.00 0.00 0.53 -0.08 4 17 0.44 -0.21 0.12 -0.30 -0.44 -0.20 -0.46 -0.27 -0.08 5 17 -0.44 -0.21 0.12 -0.30 0.44 0.20 0.46 -0.27 -0.08 7 8 9 A1 E E Frequencies -- 693.7351 745.1946 745.2159 Red. masses -- 12.8576 13.1039 13.1039 Frc consts -- 3.6458 4.2874 4.2876 IR Inten -- 179.9171 180.4751 180.4810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.98 0.98 -0.00 0.00 0.00 0.98 -0.00 2 35 0.00 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 -0.01 0.00 3 17 0.00 0.07 -0.07 -0.04 0.00 -0.00 -0.00 -0.17 0.05 4 17 -0.06 -0.03 -0.07 -0.13 -0.06 -0.04 -0.06 -0.07 -0.02 5 17 0.06 -0.03 -0.07 -0.13 0.06 0.04 0.06 -0.07 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 195.82489 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1070.212933 1595.391575 1595.391575 X 0.000000 -0.515732 0.856750 Y 0.000000 0.856750 0.515732 Z 1.000000 -0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08093 0.05429 0.05429 Rotational constants (GHZ): 1.68634 1.13122 1.13122 Zero-point vibrational energy 22868.4 (Joules/Mol) 5.46567 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.32 276.32 353.14 426.10 426.10 (Kelvin) 600.40 998.13 1072.17 1072.20 Zero-point correction= 0.008710 (Hartree/Particle) Thermal correction to Energy= 0.014632 Thermal correction to Enthalpy= 0.015576 Thermal correction to Gibbs Free Energy= -0.022298 Sum of electronic and zero-point Energies= -3990.355355 Sum of electronic and thermal Energies= -3990.349433 Sum of electronic and thermal Enthalpies= -3990.348489 Sum of electronic and thermal Free Energies= -3990.386363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.182 18.560 79.712 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.721 Rotational 0.889 2.981 27.206 Vibrational 7.404 12.598 10.784 Vibration 1 0.634 1.851 2.208 Vibration 2 0.634 1.851 2.208 Vibration 3 0.660 1.770 1.763 Vibration 4 0.690 1.681 1.439 Vibration 5 0.690 1.681 1.439 Vibration 6 0.780 1.433 0.901 Q Log10(Q) Ln(Q) Total Bot 0.180398D+11 10.256231 23.615846 Total V=0 0.183062D+15 14.262599 32.840848 Vib (Bot) 0.850450D-03 -3.070351 -7.069744 Vib (Bot) 1 0.104134D+01 0.017593 0.040508 Vib (Bot) 2 0.104134D+01 0.017592 0.040507 Vib (Bot) 3 0.796888D+00 -0.098603 -0.227042 Vib (Bot) 4 0.643541D+00 -0.191424 -0.440769 Vib (Bot) 5 0.643531D+00 -0.191431 -0.440786 Vib (Bot) 6 0.421646D+00 -0.375053 -0.863590 Vib (V=0) 0.863011D+01 0.936017 2.155258 Vib (V=0) 1 0.165516D+01 0.218839 0.503896 Vib (V=0) 2 0.165516D+01 0.218839 0.503895 Vib (V=0) 3 0.144076D+01 0.158592 0.365171 Vib (V=0) 4 0.131495D+01 0.118910 0.273799 Vib (V=0) 5 0.131494D+01 0.118907 0.273793 Vib (V=0) 6 0.115405D+01 0.062226 0.143280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107710D+09 8.032256 18.494952 Rotational 0.196937D+06 5.294327 12.190638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000295177 2 35 -0.000000000 -0.000000000 0.000165825 3 17 -0.000058724 0.000000000 0.000043117 4 17 0.000029362 -0.000050856 0.000043117 5 17 0.000029362 0.000050856 0.000043117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295177 RMS 0.000093292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165825 RMS 0.000056875 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14701 R2 0.02426 0.18557 R3 0.02426 0.02818 0.18557 R4 0.02426 0.02818 0.02818 0.18557 A1 0.00607 0.00602 -0.00405 -0.00883 0.03662 A2 0.00953 -0.00266 0.01062 -0.01874 -0.01278 A3 0.01870 -0.01603 -0.01766 0.01257 -0.02276 A4 -0.00223 0.01047 0.01157 -0.01952 -0.01317 A5 -0.01483 0.02038 -0.01810 0.01447 -0.02379 A6 -0.01671 -0.01838 0.01744 0.01982 0.03588 D1 0.01189 0.01204 0.00851 -0.03398 0.02902 D2 -0.00991 -0.00983 0.02662 -0.00559 -0.01653 D3 0.01302 -0.02410 0.01268 -0.00329 -0.00793 D4 0.02293 -0.01427 -0.01393 0.00230 0.00861 A2 A3 A4 A5 A6 A2 0.07233 A3 -0.04128 0.14183 A4 0.00266 0.03580 0.07837 A5 0.03440 -0.06387 -0.04557 0.14910 A6 -0.05506 -0.04854 -0.05771 -0.05108 0.17548 D1 0.03018 -0.03148 0.03268 -0.03546 -0.02451 D2 0.02013 -0.02041 0.02163 -0.02162 0.01654 D3 0.03003 0.00700 -0.00960 -0.02771 0.00865 D4 0.00990 0.02742 -0.03123 -0.00610 -0.00790 D1 D2 D3 D4 D1 0.07354 D2 0.00511 0.04567 D3 0.00289 0.02208 0.04616 D4 -0.00222 -0.02360 0.02409 0.04769 ITU= 0 Eigenvalues --- 0.06939 0.07601 0.10210 0.15208 0.16704 Eigenvalues --- 0.22188 0.25035 0.26227 0.26940 Angle between quadratic step and forces= 20.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035403 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 7.84D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72400 0.00017 0.00000 0.00176 0.00176 3.72577 R2 3.37933 -0.00007 0.00000 -0.00055 -0.00055 3.37878 R3 3.37933 -0.00007 0.00000 -0.00055 -0.00055 3.37878 R4 3.37933 -0.00007 0.00000 -0.00055 -0.00055 3.37878 A1 1.90352 -0.00001 0.00000 -0.00032 -0.00032 1.90321 A2 1.90352 -0.00001 0.00000 -0.00032 -0.00032 1.90321 A3 1.90352 -0.00002 0.00000 -0.00032 -0.00032 1.90321 A4 1.91769 0.00000 0.00000 0.00031 0.00031 1.91800 A5 1.91769 0.00002 0.00000 0.00031 0.00031 1.91800 A6 1.91769 0.00002 0.00000 0.00031 0.00031 1.91800 D1 2.08563 -0.00002 0.00000 -0.00040 -0.00040 2.08524 D2 -2.08563 0.00001 0.00000 0.00040 0.00040 -2.08524 D3 2.08563 -0.00002 0.00000 -0.00040 -0.00040 2.08524 D4 -2.11192 -0.00003 0.00000 -0.00079 -0.00079 -2.11271 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-2.381180D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9707 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.7883 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7883 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.7883 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0639 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0639 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.0639 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8754 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8754 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8754 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 119.498 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -119.498 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 119.498 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -121.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.751172D-01 0.190929D+00 0.636870D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.751172D-01 0.190929D+00 0.636870D+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 0.575009D+02 0.852075D+01 0.948061D+01 aniso 0.650383D+01 0.963768D+00 0.107234D+01 xx 0.553328D+02 0.819948D+01 0.912315D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.553330D+02 0.819950D+01 0.912318D+01 zx 0.715659D-03 0.106050D-03 0.117996D-03 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.618367D+02 0.916326D+01 0.101955D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.02597740 35 0.00000000 0.00000000 3.69802721 17 3.19399166 -0.00000000 -1.12974531 17 -1.59699583 2.76607792 -1.12974531 17 -1.59699583 -2.76607792 -1.12974531 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.751172D-01 0.190929D+00 0.636870D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.751172D-01 0.190929D+00 0.636870D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.575009D+02 0.852075D+01 0.948061D+01 aniso 0.650383D+01 0.963768D+00 0.107234D+01 xx 0.553328D+02 0.819948D+01 0.912315D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.553330D+02 0.819950D+01 0.912318D+01 zx 0.715659D-03 0.106050D-03 0.117996D-03 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.618367D+02 0.916326D+01 0.101955D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\Freq\RB3LYP\6-31G(d)\C1Br1Cl3\BESSELMAN\24-Apr-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CCl3Br\\0,1\C,0.,0.,-0.0137466491\Br,0.,0.,1.9569117228\Cl,1.690 1875997,0.,-0.5978354719\Cl,-0.8450937998,1.4637453985,-0.5978354719\C l,-0.8450937998,-1.4637453985,-0.5978354719\\Version=ES64L-G16RevC.01\ State=1-A1\HF=-3990.3640649\RMSD=7.243e-10\RMSF=9.329e-05\ZeroPoint=0. 0087101\Thermal=0.0146318\ETot=-3990.3494332\HTot=-3990.348489\GTot=-3 990.3863626\Dipole=0.,0.,0.0751172\DipoleDeriv=1.3812955,0.,-0.0000205 ,0.,1.3812695,0.,-0.0000268,0.,1.4245427,-0.0750187,0.,-0.0000205,0.,- 0.0750433,0.,0.0000188,0.,-0.6456648,-0.7357282,0.,0.2422097,0.,-0.135 0982,0.,0.226976,0.,-0.2596342,-0.285265,0.2600885,-0.1210946,0.260070 2,-0.5855673,0.2097323,-0.113486,0.1965652,-0.259628,-0.285265,-0.2600 885,-0.1210946,-0.2600702,-0.5855673,-0.2097323,-0.113486,-0.1965652,- 0.259628\Polar=55.332843,0.,55.3329848,0.0007157,0.,61.8367428\Quadrup ole=-0.3040257,-0.3040257,0.6080513,0.,0.,0.\PG=C03V [C3(C1Br1),3SGV(C l1)]\NImag=0\\0.22210640,0.,0.22209320,-0.00001099,0.,0.20019700,-0.02 350520,0.,-0.00000078,0.02879818,0.,-0.02350768,0.,0.,0.02879820,0.000 00443,0.,-0.07636700,0.00000095,0.,0.14701481,-0.10077028,0.,0.0249975 1,-0.00815025,0.,0.01752564,0.17003560,0.,-0.03164053,0.,0.,0.00462106 ,0.,0.,0.03753857,0.02739494,0.,-0.04127855,0.02368385,0.,-0.02354797, -0.04559779,0.,0.05176794,-0.04891921,0.02993200,-0.01249582,0.0014284 3,0.00552967,-0.00876416,-0.03055813,0.02471160,-0.00274034,0.07066283 ,0.02993165,-0.08348017,0.02164403,0.00552979,-0.00495661,0.01517989,0 .01910784,-0.00525896,0.00019326,-0.05737290,0.13691135,-0.01369583,0. 02372230,-0.04127714,-0.01184197,0.02051090,-0.02354894,0.00153754,-0. 00227658,0.00652929,0.02279890,-0.03948885,0.05176794,-0.04891921,-0.0 2993200,-0.01249582,0.00142843,-0.00552967,-0.00876416,-0.03055813,-0. 02471160,-0.00274034,0.00739063,0.00280188,0.00120280,0.07066283,-0.02 993165,-0.08348017,-0.02164403,-0.00552979,-0.00495661,-0.01517989,-0. 01910784,-0.00525896,-0.00019326,-0.00280188,-0.04320771,-0.00246983,0 .05737290,0.13691135,-0.01369583,-0.02372230,-0.04127714,-0.01184197,- 0.02051090,-0.02354894,0.00153754,0.00227658,0.00652929,0.00120280,0.0 0246983,0.00652929,0.02279890,0.03948885,0.05176794\\0.,0.,0.00029518, 0.,0.,-0.00016582,0.00005872,0.,-0.00004312,-0.00002936,0.00005086,-0. 00004312,-0.00002936,-0.00005086,-0.00004312\\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 29.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 24 08:44:54 2024.