Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61892/Gau-496216.inp" -scrdir="/scratch/webmo-1704971/61892/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 496219. 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 29-Aug-2023 ****************************************** -------------------------------------------- #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; ----------------------------- C2HO2Cl3 trichloroacetic acid ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Cl 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.275 B5 1.76 B6 1.76 B7 1.76 A1 120. A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 D1 180. D2 -180. D3 -60. D4 -180. D5 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.76 estimate D2E/DX2 ! ! R3 R(1,7) 1.76 estimate D2E/DX2 ! ! R4 R(1,8) 1.76 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 120.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0 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= 35 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 6 0 0.000000 0.000000 1.540000 3 8 0 1.299038 0.000000 2.290000 4 1 0 1.299038 0.000000 3.340000 5 8 0 -1.104182 0.000000 2.177500 6 17 0 0.829672 1.437034 -0.586667 7 17 0 -1.659344 0.000000 -0.586667 8 17 0 0.829672 -1.437034 -0.586667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 H 3.583727 2.219797 1.050000 0.000000 5 O 2.441460 1.275000 2.405852 2.669621 0.000000 6 Cl 1.760000 2.697431 3.249705 4.207622 3.666807 7 Cl 1.760000 2.697431 4.126407 4.916374 2.819365 8 Cl 1.760000 2.697431 3.249705 4.207622 3.666807 6 7 8 6 Cl 0.000000 7 Cl 2.874068 0.000000 8 Cl 2.874068 2.874068 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 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 0.230000 0.035724 -0.000000 2 6 0 -1.310000 0.035724 -0.000000 3 8 0 -2.060000 -1.263315 0.000000 4 1 0 -3.110000 -1.263315 0.000000 5 8 0 -1.947500 1.139906 -0.000000 6 17 0 0.816667 -0.793948 1.437034 7 17 0 0.816667 1.695067 -0.000000 8 17 0 0.816667 -0.793948 -1.437034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5176204 1.3382526 1.1981585 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 535.5759259788 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 4.91D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=38426834. 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) = -1607.78467437 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.58343-101.58343-101.57902 -19.21869 -19.18727 Alpha occ. eigenvalues -- -10.40284 -10.38345 -9.50095 -9.50094 -9.49628 Alpha occ. eigenvalues -- -7.26578 -7.26576 -7.26140 -7.25449 -7.25449 Alpha occ. eigenvalues -- -7.25426 -7.25426 -7.24969 -7.24948 -1.07823 Alpha occ. eigenvalues -- -1.00939 -0.97420 -0.86230 -0.85805 -0.72296 Alpha occ. eigenvalues -- -0.60588 -0.54407 -0.51093 -0.50304 -0.47970 Alpha occ. eigenvalues -- -0.42639 -0.40849 -0.37036 -0.36903 -0.35373 Alpha occ. eigenvalues -- -0.33859 -0.33634 -0.33331 -0.31880 -0.29831 Alpha virt. eigenvalues -- -0.07811 -0.04544 -0.02089 0.02043 0.02774 Alpha virt. eigenvalues -- 0.10147 0.21487 0.25045 0.28052 0.34475 Alpha virt. eigenvalues -- 0.35416 0.38750 0.39602 0.41283 0.42155 Alpha virt. eigenvalues -- 0.45303 0.47051 0.47750 0.48066 0.49344 Alpha virt. eigenvalues -- 0.50342 0.54920 0.57044 0.57263 0.59621 Alpha virt. eigenvalues -- 0.60548 0.71614 0.75532 0.77637 0.81842 Alpha virt. eigenvalues -- 0.82988 0.84215 0.84476 0.84528 0.85405 Alpha virt. eigenvalues -- 0.87737 0.88146 0.90463 0.91051 0.95114 Alpha virt. eigenvalues -- 1.01752 1.02093 1.06045 1.06156 1.09764 Alpha virt. eigenvalues -- 1.11073 1.17096 1.21066 1.27821 1.35685 Alpha virt. eigenvalues -- 1.38269 1.48914 1.49124 1.59803 1.64674 Alpha virt. eigenvalues -- 1.70212 1.72702 1.77693 1.79631 1.89168 Alpha virt. eigenvalues -- 1.89949 1.95375 2.05990 2.06902 2.16126 Alpha virt. eigenvalues -- 2.29244 2.34020 2.48239 2.49384 2.69823 Alpha virt. eigenvalues -- 2.86230 2.89080 3.69884 3.91498 3.99283 Alpha virt. eigenvalues -- 4.23959 4.25787 4.28047 4.38503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.649920 0.175507 -0.065010 0.003902 -0.072041 0.218895 2 C 0.175507 4.598041 0.242227 -0.003368 0.510364 -0.056236 3 O -0.065010 0.242227 8.269504 0.213820 -0.064587 0.003894 4 H 0.003902 -0.003368 0.213820 0.349325 0.003208 -0.000378 5 O -0.072041 0.510364 -0.064587 0.003208 8.016889 0.001072 6 Cl 0.218895 -0.056236 0.003894 -0.000378 0.001072 16.903293 7 Cl 0.243602 -0.054245 0.001875 -0.000091 -0.001231 -0.079842 8 Cl 0.218895 -0.056236 0.003894 -0.000378 0.001072 -0.082929 7 8 1 C 0.243602 0.218895 2 C -0.054245 -0.056236 3 O 0.001875 0.003894 4 H -0.000091 -0.000378 5 O -0.001231 0.001072 6 Cl -0.079842 -0.082929 7 Cl 16.858108 -0.079842 8 Cl -0.079842 16.903293 Mulliken charges: 1 1 C -0.373671 2 C 0.643946 3 O -0.605617 4 H 0.433961 5 O -0.394746 6 Cl 0.092231 7 Cl 0.111666 8 Cl 0.092231 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.373671 2 C 0.643946 3 O -0.171656 5 O -0.394746 6 Cl 0.092231 7 Cl 0.111666 8 Cl 0.092231 Electronic spatial extent (au): = 1142.0246 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9363 Y= -1.2382 Z= 0.0000 Tot= 1.5524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7648 YY= -61.4639 ZZ= -58.4209 XY= 5.3040 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7850 YY= -3.9140 ZZ= -0.8710 XY= 5.3040 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.2051 YYY= 3.1574 ZZZ= -0.0000 XYY= 3.2882 XXY= -19.6448 XXZ= -0.0000 XZZ= 0.4134 YZZ= -3.4636 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.3866 YYYY= -449.2609 ZZZZ= -347.4618 XXXY= 52.5971 XXXZ= -0.0000 YYYX= -1.4979 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -156.3654 XXZZ= -148.3384 YYZZ= -132.9220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -13.0938 N-N= 5.355759259788D+02 E-N=-4.884133504885D+03 KE= 1.601194245988D+03 Symmetry A' KE= 1.086209954606D+03 Symmetry A" KE= 5.149842913821D+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 0.011085676 0.000000000 0.010637749 2 6 -0.048790978 0.000000000 0.129930511 3 8 -0.036557422 -0.000000000 -0.022921934 4 1 -0.026076040 -0.000000000 -0.058638945 5 8 0.092489070 -0.000000000 -0.050779970 6 17 0.009703813 0.016651638 -0.002593779 7 17 -0.011557931 -0.000000000 -0.003039854 8 17 0.009703813 -0.016651638 -0.002593778 ------------------------------------------------------------------- Cartesian Forces: Max 0.129930511 RMS 0.039534212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105488172 RMS 0.034621685 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00270 0.00369 0.11243 0.11243 Eigenvalues --- 0.16000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.29539 0.29539 0.29539 Eigenvalues --- 0.32377 0.39877 0.74643 RFO step: Lambda=-6.72430093D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.10472085 RMS(Int)= 0.00331759 Iteration 2 RMS(Cart)= 0.00273468 RMS(Int)= 0.00006721 Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00006650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006650 ClnCor: largest displacement from symmetrization is 4.43D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00241 0.00000 -0.00486 -0.00486 2.90532 R2 3.32592 0.01903 0.00000 0.03730 0.03730 3.36322 R3 3.32592 0.01191 0.00000 0.02334 0.02334 3.34926 R4 3.32592 0.01903 0.00000 0.03730 0.03730 3.36322 R5 2.83459 -0.09502 0.00000 -0.17268 -0.17268 2.66191 R6 2.40940 -0.10549 0.00000 -0.09213 -0.09213 2.31728 R7 1.98421 -0.05864 0.00000 -0.08942 -0.08942 1.89479 A1 1.91063 -0.00793 0.00000 -0.01830 -0.01841 1.89223 A2 1.91063 0.00098 0.00000 0.00328 0.00328 1.91391 A3 1.91063 -0.00793 0.00000 -0.01830 -0.01841 1.89223 A4 1.91063 0.00427 0.00000 0.01064 0.01064 1.92127 A5 1.91063 0.00634 0.00000 0.01204 0.01181 1.92244 A6 1.91063 0.00427 0.00000 0.01064 0.01064 1.92127 A7 2.09440 -0.04163 0.00000 -0.09326 -0.09326 2.00114 A8 2.09440 0.02355 0.00000 0.05275 0.05275 2.14715 A9 2.09440 0.01808 0.00000 0.04051 0.04051 2.13490 A10 2.09440 -0.05174 0.00000 -0.16178 -0.16178 1.93261 D1 -1.04720 0.00097 0.00000 0.00383 0.00374 -1.04346 D2 2.09440 0.00097 0.00000 0.00383 0.00374 2.09813 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 1.04720 -0.00097 0.00000 -0.00383 -0.00374 1.04346 D6 -2.09440 -0.00097 0.00000 -0.00383 -0.00374 -2.09813 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.105488 0.000450 NO RMS Force 0.034622 0.000300 NO Maximum Displacement 0.314069 0.001800 NO RMS Displacement 0.104648 0.001200 NO Predicted change in Energy=-3.383312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008108 0.000000 0.037704 2 6 0 -0.005620 0.000000 1.575070 3 8 0 1.269270 0.000000 2.174126 4 1 0 1.191685 0.000000 3.173802 5 8 0 -1.039703 0.000000 2.234130 6 17 0 0.862849 1.459193 -0.516950 7 17 0 -1.655545 -0.000000 -0.573433 8 17 0 0.862849 -1.459193 -0.516950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537428 0.000000 3 O 2.480892 1.408620 0.000000 4 H 3.352009 1.997368 1.002682 0.000000 5 O 2.433556 1.226250 2.309752 2.421172 0.000000 6 Cl 1.779738 2.694444 3.088092 3.982339 3.649300 7 Cl 1.772351 2.708933 4.012931 4.706217 2.874312 8 Cl 1.779738 2.694444 3.088092 3.982339 3.649300 6 7 8 6 Cl 0.000000 7 Cl 2.911141 0.000000 8 Cl 2.918386 2.911141 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 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 0.221133 0.049810 -0.000000 2 6 0 -1.316155 0.029063 0.000000 3 8 0 -1.886474 -1.258938 0.000000 4 1 0 -2.887638 -1.203788 0.000000 5 8 0 -1.998236 1.048108 0.000000 6 17 0 0.794813 -0.792280 1.459193 7 17 0 0.794813 1.726747 -0.000000 8 17 0 0.794813 -0.792280 -1.459193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5003863 1.3649843 1.2348935 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.0081442825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 4.28D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61892/Gau-496219.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000000 0.000000 -0.010172 Ang= -1.17 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=38426834. 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) = -1607.82052731 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0040 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 0.005090038 0.000000000 0.003887024 2 6 -0.005982273 0.000000000 0.065865916 3 8 -0.028578361 -0.000000000 -0.013265073 4 1 -0.009343402 -0.000000000 -0.026567813 5 8 0.034163164 -0.000000000 -0.022980412 6 17 0.004190205 0.007556201 -0.002665403 7 17 -0.003729577 -0.000000000 -0.001608836 8 17 0.004190205 -0.007556201 -0.002665403 ------------------------------------------------------------------- Cartesian Forces: Max 0.065865916 RMS 0.018344155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051260992 RMS 0.015818969 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.59D-02 DEPred=-3.38D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0029D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00269 0.00369 0.11330 0.11562 Eigenvalues --- 0.16965 0.23583 0.25000 0.25000 0.25000 Eigenvalues --- 0.25903 0.27920 0.29245 0.29539 0.29700 Eigenvalues --- 0.29880 0.39808 0.74049 RFO step: Lambda=-1.68106191D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.61558. Iteration 1 RMS(Cart)= 0.05655230 RMS(Int)= 0.00132943 Iteration 2 RMS(Cart)= 0.00160120 RMS(Int)= 0.00007592 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00007590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007590 ClnCor: largest displacement from symmetrization is 5.56D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90532 0.00314 -0.00299 0.02381 0.02081 2.92613 R2 3.36322 0.00904 0.02296 0.00271 0.02567 3.38889 R3 3.34926 0.00406 0.01437 -0.00700 0.00736 3.35662 R4 3.36322 0.00904 0.02296 0.00271 0.02567 3.38889 R5 2.66191 -0.05126 -0.10630 -0.04579 -0.15210 2.50981 R6 2.31728 -0.04116 -0.05671 0.00241 -0.05430 2.26297 R7 1.89479 -0.02577 -0.05504 -0.00234 -0.05739 1.83741 A1 1.89223 -0.00039 -0.01133 0.02267 0.01121 1.90344 A2 1.91391 0.00060 0.00202 -0.00194 0.00008 1.91399 A3 1.89223 -0.00039 -0.01133 0.02267 0.01121 1.90344 A4 1.92127 -0.00015 0.00655 -0.01656 -0.01001 1.91126 A5 1.92244 0.00048 0.00727 -0.00906 -0.00204 1.92040 A6 1.92127 -0.00015 0.00655 -0.01656 -0.01001 1.91126 A7 2.00114 -0.02021 -0.05741 -0.00652 -0.06393 1.93721 A8 2.14715 0.00893 0.03247 -0.01240 0.02008 2.16722 A9 2.13490 0.01128 0.02493 0.01892 0.04385 2.17875 A10 1.93261 -0.02154 -0.09959 0.04327 -0.05632 1.87629 D1 -1.04346 -0.00006 0.00230 -0.00753 -0.00533 -1.04879 D2 2.09813 -0.00006 0.00230 -0.00753 -0.00533 2.09280 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04346 0.00006 -0.00230 0.00753 0.00533 1.04879 D6 -2.09813 0.00006 -0.00230 0.00753 0.00533 -2.09280 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.051261 0.000450 NO RMS Force 0.015819 0.000300 NO Maximum Displacement 0.168493 0.001800 NO RMS Displacement 0.056185 0.001200 NO Predicted change in Energy=-9.527592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022728 0.000000 0.067650 2 6 0 -0.007121 0.000000 1.615804 3 8 0 1.223447 0.000000 2.115449 4 1 0 1.145556 0.000000 3.084639 5 8 0 -1.010664 0.000000 2.269212 6 17 0 0.879026 1.469280 -0.501537 7 17 0 -1.638105 -0.000000 -0.562180 8 17 0 0.879026 -1.469280 -0.501537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548442 0.000000 3 O 2.373858 1.328135 0.000000 4 H 3.219156 1.867121 0.972315 0.000000 5 O 2.432031 1.197514 2.239395 2.305256 0.000000 6 Cl 1.793322 2.725284 3.020931 3.884647 3.661525 7 Cl 1.776247 2.720978 3.918950 4.587816 2.900080 8 Cl 1.793322 2.725284 3.020931 3.884647 3.661525 6 7 8 6 Cl 0.000000 7 Cl 2.915203 0.000000 8 Cl 2.938560 2.915203 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 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 0.202005 0.044407 -0.000000 2 6 0 -1.346418 0.036960 0.000000 3 8 0 -1.816280 -1.205284 0.000000 4 1 0 -2.787065 -1.150759 0.000000 5 8 0 -2.023807 1.024474 -0.000000 6 17 0 0.791652 -0.797934 1.469280 7 17 0 0.791652 1.719928 -0.000000 8 17 0 0.791652 -0.797934 -1.469280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4953288 1.3759848 1.2531205 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 541.5095130918 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 3.75D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61892/Gau-496219.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000394 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=38426834. 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) = -1607.82781439 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0038 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 -0.001915243 -0.000000000 -0.003493050 2 6 -0.001355688 -0.000000000 -0.000482111 3 8 0.012423539 0.000000000 -0.001755320 4 1 -0.001216173 0.000000000 0.002736699 5 8 -0.009517175 -0.000000000 0.003812326 6 17 0.002164391 0.002667680 -0.000078597 7 17 -0.002748044 -0.000000000 -0.000661351 8 17 0.002164391 -0.002667680 -0.000078597 ------------------------------------------------------------------- Cartesian Forces: Max 0.012423539 RMS 0.003657459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010754904 RMS 0.003543842 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.29D-03 DEPred=-9.53D-03 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.4853D-01 6.0992D-01 Trust test= 7.65D-01 RLast= 2.03D-01 DXMaxT set to 6.10D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00270 0.00369 0.11272 0.11374 Eigenvalues --- 0.17403 0.23859 0.25000 0.25000 0.25149 Eigenvalues --- 0.25798 0.27946 0.29445 0.29539 0.29607 Eigenvalues --- 0.36906 0.42581 0.79624 RFO step: Lambda=-6.22486814D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08685. Iteration 1 RMS(Cart)= 0.01286090 RMS(Int)= 0.00009209 Iteration 2 RMS(Cart)= 0.00014792 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002231 ClnCor: largest displacement from symmetrization is 2.27D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92613 0.00430 -0.00181 0.01584 0.01403 2.94016 R2 3.38889 0.00324 -0.00223 0.01353 0.01130 3.40018 R3 3.35662 0.00280 -0.00064 0.00999 0.00935 3.36597 R4 3.38889 0.00324 -0.00223 0.01353 0.01130 3.40018 R5 2.50981 0.01075 0.01321 0.01169 0.02489 2.53471 R6 2.26297 0.01006 0.00472 0.00659 0.01131 2.27428 R7 1.83741 0.00282 0.00498 -0.00058 0.00441 1.84182 A1 1.90344 -0.00213 -0.00097 -0.00806 -0.00907 1.89437 A2 1.91399 0.00027 -0.00001 0.00295 0.00295 1.91693 A3 1.90344 -0.00213 -0.00097 -0.00806 -0.00907 1.89437 A4 1.91126 0.00148 0.00087 0.00657 0.00744 1.91870 A5 1.92040 0.00100 0.00018 -0.00007 0.00004 1.92044 A6 1.91126 0.00148 0.00087 0.00657 0.00744 1.91870 A7 1.93721 -0.00282 0.00555 -0.01954 -0.01399 1.92322 A8 2.16722 -0.00085 -0.00174 0.00040 -0.00134 2.16588 A9 2.17875 0.00367 -0.00381 0.01914 0.01533 2.19408 A10 1.87629 -0.00182 0.00489 -0.02368 -0.01878 1.85751 D1 -1.04879 0.00067 0.00046 0.00488 0.00531 -1.04348 D2 2.09280 0.00067 0.00046 0.00488 0.00531 2.09811 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04879 -0.00067 -0.00046 -0.00488 -0.00531 1.04348 D6 -2.09280 -0.00067 -0.00046 -0.00488 -0.00531 -2.09811 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010755 0.000450 NO RMS Force 0.003544 0.000300 NO Maximum Displacement 0.023995 0.001800 NO RMS Displacement 0.012919 0.001200 NO Predicted change in Energy=-3.858473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016463 0.000000 0.063968 2 6 0 -0.013557 0.000000 1.619547 3 8 0 1.236144 0.000000 2.106738 4 1 0 1.153390 0.000000 3.077866 5 8 0 -1.023007 0.000000 2.274848 6 17 0 0.885789 1.474196 -0.491459 7 17 0 -1.647117 -0.000000 -0.572548 8 17 0 0.885789 -1.474196 -0.491459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555868 0.000000 3 O 2.379187 1.341308 0.000000 4 H 3.221208 1.867742 0.974647 0.000000 5 O 2.443049 1.203499 2.265397 2.319815 0.000000 6 Cl 1.799300 2.727347 3.007762 3.871039 3.670042 7 Cl 1.781194 2.733825 3.935959 4.600909 2.914992 8 Cl 1.799300 2.727347 3.007762 3.871039 3.670042 6 7 8 6 Cl 0.000000 7 Cl 2.931798 0.000000 8 Cl 2.948392 2.931798 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 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 0.206814 0.052578 -0.000000 2 6 0 -1.348928 0.032808 0.000000 3 8 0 -1.795882 -1.231843 0.000000 4 1 0 -2.769161 -1.180205 0.000000 5 8 0 -2.036195 1.020772 0.000000 6 17 0 0.789774 -0.798530 1.474196 7 17 0 0.789774 1.735674 -0.000000 8 17 0 0.789774 -0.798530 -1.474196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4816552 1.3715656 1.2460809 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.6364330502 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 3.80D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61892/Gau-496219.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002672 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=38426834. 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) = -1607.82811909 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0038 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 -0.001026527 -0.000000000 -0.000383899 2 6 -0.002001941 -0.000000000 0.001008957 3 8 -0.002086659 -0.000000000 -0.000089897 4 1 0.000438084 0.000000000 0.001349500 5 8 0.003783361 0.000000000 -0.001289820 6 17 -0.000001490 0.000372591 -0.000388095 7 17 0.000896662 0.000000000 0.000181348 8 17 -0.000001490 -0.000372591 -0.000388095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003783361 RMS 0.001117949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003876027 RMS 0.001068612 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-04 DEPred=-3.86D-04 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 1.0258D+00 1.4966D-01 Trust test= 7.90D-01 RLast= 4.99D-02 DXMaxT set to 6.10D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00271 0.00369 0.11282 0.11671 Eigenvalues --- 0.17525 0.23166 0.24994 0.25000 0.25162 Eigenvalues --- 0.25362 0.28042 0.29288 0.29539 0.30914 Eigenvalues --- 0.39039 0.42341 0.89526 RFO step: Lambda=-3.23297705D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.16166. Iteration 1 RMS(Cart)= 0.00477169 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 ClnCor: largest displacement from symmetrization is 5.34D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94016 0.00098 -0.00227 0.00555 0.00328 2.94344 R2 3.40018 0.00042 -0.00183 0.00345 0.00162 3.40181 R3 3.36597 -0.00090 -0.00151 -0.00061 -0.00212 3.36385 R4 3.40018 0.00042 -0.00183 0.00345 0.00162 3.40181 R5 2.53471 -0.00108 -0.00402 0.00238 -0.00164 2.53306 R6 2.27428 -0.00388 -0.00183 -0.00215 -0.00398 2.27030 R7 1.84182 0.00131 -0.00071 0.00353 0.00282 1.84464 A1 1.89437 0.00057 0.00147 0.00024 0.00171 1.89608 A2 1.91693 0.00004 -0.00048 0.00017 -0.00030 1.91663 A3 1.89437 0.00057 0.00147 0.00024 0.00171 1.89608 A4 1.91870 -0.00048 -0.00120 -0.00056 -0.00176 1.91694 A5 1.92044 -0.00020 -0.00001 0.00047 0.00048 1.92091 A6 1.91870 -0.00048 -0.00120 -0.00056 -0.00176 1.91694 A7 1.92322 0.00157 0.00226 0.00245 0.00472 1.92794 A8 2.16588 0.00033 0.00022 0.00085 0.00107 2.16695 A9 2.19408 -0.00190 -0.00248 -0.00331 -0.00579 2.18829 A10 1.85751 0.00102 0.00304 0.00162 0.00465 1.86216 D1 -1.04348 -0.00021 -0.00086 -0.00042 -0.00128 -1.04476 D2 2.09811 -0.00021 -0.00086 -0.00042 -0.00128 2.09683 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04348 0.00021 0.00086 0.00042 0.00128 1.04476 D6 -2.09811 0.00021 0.00086 0.00042 0.00128 -2.09683 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.012451 0.001800 NO RMS Displacement 0.004770 0.001200 NO Predicted change in Energy=-2.747629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016927 0.000000 0.062308 2 6 0 -0.012391 0.000000 1.619635 3 8 0 1.234421 0.000000 2.111806 4 1 0 1.151938 0.000000 3.084455 5 8 0 -1.019064 0.000000 2.275344 6 17 0 0.884080 1.475146 -0.496765 7 17 0 -1.646096 -0.000000 -0.572520 8 17 0 0.884080 -1.475146 -0.496765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557603 0.000000 3 O 2.383849 1.340438 0.000000 4 H 3.228253 1.871192 0.976140 0.000000 5 O 2.443523 1.201392 2.259412 2.316875 0.000000 6 Cl 1.800159 2.731092 3.017190 3.882388 3.671866 7 Cl 1.780071 2.733960 3.937383 4.604613 2.916076 8 Cl 1.800159 2.731092 3.017190 3.882388 3.671866 6 7 8 6 Cl 0.000000 7 Cl 2.929775 0.000000 8 Cl 2.950291 2.929775 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 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 0.206874 0.051501 0.000000 2 6 0 -1.350633 0.034200 0.000000 3 8 0 -1.805270 -1.226784 0.000000 4 1 0 -2.779951 -1.173446 0.000000 5 8 0 -2.036175 1.020798 0.000000 6 17 0 0.791648 -0.798532 1.475146 7 17 0 0.791648 1.732778 0.000000 8 17 0 0.791648 -0.798532 -1.475146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4823418 1.3680393 1.2448532 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.4531274550 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 3.81D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61892/Gau-496219.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000618 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=38426834. 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) = -1607.82814419 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0038 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 -0.000516403 -0.000000000 -0.000061504 2 6 0.000375698 0.000000000 0.000324932 3 8 -0.000168484 -0.000000000 -0.000085144 4 1 -0.000038677 -0.000000000 -0.000318911 5 8 -0.000226058 -0.000000000 -0.000115133 6 17 0.000094624 0.000008311 0.000014393 7 17 0.000384677 0.000000000 0.000226975 8 17 0.000094624 -0.000008311 0.000014393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516403 RMS 0.000197730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439702 RMS 0.000176494 Search for a local minimum. Step number 5 out of a maximum of 35 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 4 5 DE= -2.51D-05 DEPred=-2.75D-05 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.0258D+00 3.6060D-02 Trust test= 9.14D-01 RLast= 1.20D-02 DXMaxT set to 6.10D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00271 0.00369 0.11279 0.11716 Eigenvalues --- 0.17305 0.22295 0.24893 0.25000 0.25227 Eigenvalues --- 0.25538 0.28375 0.29481 0.29539 0.31942 Eigenvalues --- 0.38667 0.47021 0.89252 RFO step: Lambda=-1.67815404D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08820. Iteration 1 RMS(Cart)= 0.00085345 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94344 -0.00019 -0.00029 -0.00003 -0.00032 2.94312 R2 3.40181 0.00005 -0.00014 0.00040 0.00025 3.40206 R3 3.36385 -0.00044 0.00019 -0.00161 -0.00142 3.36242 R4 3.40181 0.00005 -0.00014 0.00040 0.00025 3.40206 R5 2.53306 -0.00034 0.00015 -0.00098 -0.00084 2.53222 R6 2.27030 0.00013 0.00035 -0.00032 0.00004 2.27034 R7 1.84464 -0.00032 -0.00025 -0.00026 -0.00051 1.84413 A1 1.89608 -0.00005 -0.00015 -0.00000 -0.00015 1.89593 A2 1.91663 -0.00013 0.00003 -0.00035 -0.00032 1.91631 A3 1.89608 -0.00005 -0.00015 -0.00000 -0.00015 1.89593 A4 1.91694 0.00013 0.00016 0.00038 0.00053 1.91747 A5 1.92091 -0.00004 -0.00004 -0.00041 -0.00045 1.92046 A6 1.91694 0.00013 0.00016 0.00038 0.00053 1.91747 A7 1.92794 -0.00027 -0.00042 -0.00030 -0.00071 1.92723 A8 2.16695 -0.00011 -0.00009 -0.00036 -0.00046 2.16650 A9 2.18829 0.00038 0.00051 0.00066 0.00117 2.18946 A10 1.86216 -0.00012 -0.00041 0.00030 -0.00011 1.86205 D1 -1.04476 0.00005 0.00011 0.00025 0.00036 -1.04440 D2 2.09683 0.00005 0.00011 0.00025 0.00036 2.09719 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 1.04476 -0.00005 -0.00011 -0.00025 -0.00036 1.04440 D6 -2.09683 -0.00005 -0.00011 -0.00025 -0.00036 -2.09719 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000176 0.000300 YES Maximum Displacement 0.002114 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-1.079442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016726 0.000000 0.062573 2 6 0 -0.012666 0.000000 1.619728 3 8 0 1.234061 0.000000 2.110909 4 1 0 1.152141 0.000000 3.083336 5 8 0 -1.019687 0.000000 2.274937 6 17 0 0.884543 1.475023 -0.496227 7 17 0 -1.645767 -0.000000 -0.571530 8 17 0 0.884543 -1.475023 -0.496227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557432 0.000000 3 O 2.382768 1.339995 0.000000 4 H 3.227100 1.870541 0.975872 0.000000 5 O 2.443093 1.201411 2.259709 2.317400 0.000000 6 Cl 1.800294 2.730924 3.015795 3.880796 3.671666 7 Cl 1.779317 2.732879 3.935592 4.602861 2.914507 8 Cl 1.800294 2.730924 3.015795 3.880796 3.671666 6 7 8 6 Cl 0.000000 7 Cl 2.929817 0.000000 8 Cl 2.950046 2.929817 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 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 0.206929 0.051801 0.000000 2 6 0 -1.350411 0.034860 -0.000000 3 8 0 -1.804288 -1.225927 -0.000000 4 1 0 -2.778722 -1.172970 -0.000000 5 8 0 -2.035285 1.021944 -0.000000 6 17 0 0.791298 -0.799009 1.475023 7 17 0 0.791298 1.732421 0.000000 8 17 0 0.791298 -0.799009 -1.475023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4821711 1.3690125 1.2453832 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.5366741512 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 3.80D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61892/Gau-496219.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000123 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=38426834. 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) = -1607.82814546 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0038 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 -0.000347118 -0.000000000 -0.000050099 2 6 0.000128529 0.000000000 -0.000014668 3 8 0.000001311 0.000000000 0.000048859 4 1 0.000009169 -0.000000000 -0.000037634 5 8 -0.000088329 -0.000000000 0.000037596 6 17 0.000051010 0.000030171 -0.000015376 7 17 0.000194418 0.000000000 0.000046698 8 17 0.000051010 -0.000030171 -0.000015376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347118 RMS 0.000091359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197667 RMS 0.000052656 Search for a local minimum. Step number 6 out of a maximum of 35 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 5 6 DE= -1.27D-06 DEPred=-1.08D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-03 DXNew= 1.0258D+00 7.8014D-03 Trust test= 1.17D+00 RLast= 2.60D-03 DXMaxT set to 6.10D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00271 0.00369 0.10378 0.11281 Eigenvalues --- 0.17243 0.19500 0.24184 0.25000 0.25065 Eigenvalues --- 0.25888 0.26151 0.29248 0.29539 0.34175 Eigenvalues --- 0.39161 0.49188 0.89719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.74164920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43033 -0.43033 Iteration 1 RMS(Cart)= 0.00029125 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.97D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94312 0.00003 -0.00014 0.00032 0.00018 2.94331 R2 3.40206 0.00005 0.00011 0.00022 0.00033 3.40239 R3 3.36242 -0.00020 -0.00061 -0.00046 -0.00107 3.36135 R4 3.40206 0.00005 0.00011 0.00022 0.00033 3.40239 R5 2.53222 0.00002 -0.00036 0.00025 -0.00011 2.53212 R6 2.27034 0.00009 0.00002 0.00006 0.00008 2.27042 R7 1.84413 -0.00004 -0.00022 0.00006 -0.00016 1.84397 A1 1.89593 -0.00002 -0.00007 -0.00010 -0.00016 1.89577 A2 1.91631 0.00008 -0.00014 0.00059 0.00045 1.91676 A3 1.89593 -0.00002 -0.00007 -0.00010 -0.00016 1.89577 A4 1.91747 -0.00000 0.00023 -0.00006 0.00017 1.91764 A5 1.92046 -0.00003 -0.00019 -0.00028 -0.00047 1.91999 A6 1.91747 -0.00000 0.00023 -0.00006 0.00017 1.91764 A7 1.92723 0.00001 -0.00031 0.00028 -0.00002 1.92720 A8 2.16650 -0.00002 -0.00020 0.00005 -0.00014 2.16635 A9 2.18946 0.00001 0.00050 -0.00034 0.00017 2.18963 A10 1.86205 0.00001 -0.00005 0.00014 0.00010 1.86215 D1 -1.04440 0.00003 0.00016 0.00022 0.00038 -1.04402 D2 2.09719 0.00003 0.00016 0.00022 0.00038 2.09757 D3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 1.04440 -0.00003 -0.00016 -0.00022 -0.00038 1.04402 D6 -2.09719 -0.00003 -0.00016 -0.00022 -0.00038 -2.09757 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.870755D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5574 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8003 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.7793 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.8003 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.34 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2014 -DE/DX = 0.0001 ! ! R7 R(3,4) 0.9759 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.6288 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.7964 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 108.6288 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8632 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.0343 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4219 -DE/DX = 0.0 ! ! A8 A(1,2,5) 124.131 -DE/DX = 0.0 ! ! A9 A(3,2,5) 125.4471 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.6879 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.8397 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 120.1603 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.8397 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.1603 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016726 0.000000 0.062573 2 6 0 -0.012666 0.000000 1.619728 3 8 0 1.234061 0.000000 2.110909 4 1 0 1.152141 0.000000 3.083336 5 8 0 -1.019687 0.000000 2.274937 6 17 0 0.884543 1.475023 -0.496227 7 17 0 -1.645767 -0.000000 -0.571530 8 17 0 0.884543 -1.475023 -0.496227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557432 0.000000 3 O 2.382768 1.339995 0.000000 4 H 3.227100 1.870541 0.975872 0.000000 5 O 2.443093 1.201411 2.259709 2.317400 0.000000 6 Cl 1.800294 2.730924 3.015795 3.880796 3.671666 7 Cl 1.779317 2.732879 3.935592 4.602861 2.914507 8 Cl 1.800294 2.730924 3.015795 3.880796 3.671666 6 7 8 6 Cl 0.000000 7 Cl 2.929817 0.000000 8 Cl 2.950046 2.929817 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 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 0.206929 0.051801 -0.000000 2 6 0 -1.350411 0.034860 -0.000000 3 8 0 -1.804288 -1.225927 0.000000 4 1 0 -2.778722 -1.172970 0.000000 5 8 0 -2.035285 1.021944 -0.000000 6 17 0 0.791298 -0.799009 1.475023 7 17 0 0.791298 1.732421 -0.000000 8 17 0 0.791298 -0.799009 -1.475023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4821711 1.3690125 1.2453832 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57905-101.57905-101.57603 -19.23609 -19.18340 Alpha occ. eigenvalues -- -10.39366 -10.37147 -9.49573 -9.49572 -9.49278 Alpha occ. eigenvalues -- -7.26060 -7.26058 -7.25775 -7.24938 -7.24938 Alpha occ. eigenvalues -- -7.24911 -7.24911 -7.24636 -7.24611 -1.15036 Alpha occ. eigenvalues -- -1.06197 -0.95624 -0.85196 -0.85009 -0.72906 Alpha occ. eigenvalues -- -0.62304 -0.53953 -0.52061 -0.51141 -0.47845 Alpha occ. eigenvalues -- -0.45930 -0.44238 -0.36709 -0.36688 -0.35462 Alpha occ. eigenvalues -- -0.35183 -0.33358 -0.33254 -0.31681 -0.30758 Alpha virt. eigenvalues -- -0.05953 -0.05212 -0.00899 0.03746 0.04895 Alpha virt. eigenvalues -- 0.14127 0.25111 0.27231 0.29580 0.34521 Alpha virt. eigenvalues -- 0.36050 0.39650 0.39750 0.41248 0.42249 Alpha virt. eigenvalues -- 0.45338 0.46835 0.48851 0.49259 0.50119 Alpha virt. eigenvalues -- 0.52259 0.54609 0.57212 0.58924 0.59904 Alpha virt. eigenvalues -- 0.64010 0.72643 0.75054 0.79043 0.80977 Alpha virt. eigenvalues -- 0.83182 0.83893 0.84604 0.84669 0.85329 Alpha virt. eigenvalues -- 0.87735 0.88821 0.90654 0.90896 0.94978 Alpha virt. eigenvalues -- 1.00620 1.01302 1.01682 1.05856 1.09413 Alpha virt. eigenvalues -- 1.09631 1.13624 1.20160 1.28717 1.37273 Alpha virt. eigenvalues -- 1.39301 1.47258 1.53165 1.62693 1.66946 Alpha virt. eigenvalues -- 1.69314 1.76009 1.77508 1.79347 1.90322 Alpha virt. eigenvalues -- 1.92856 1.99433 2.06462 2.08231 2.29622 Alpha virt. eigenvalues -- 2.35996 2.43699 2.62288 2.69045 2.76527 Alpha virt. eigenvalues -- 2.92336 3.04178 3.77946 3.94994 4.15855 Alpha virt. eigenvalues -- 4.25589 4.26246 4.28066 4.40322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.696016 0.188321 -0.107993 0.010103 -0.080071 0.209332 2 C 0.188321 4.458605 0.291589 -0.008426 0.589460 -0.046962 3 O -0.107993 0.291589 8.187301 0.227931 -0.080616 0.002796 4 H 0.010103 -0.008426 0.227931 0.333218 0.006690 -0.000827 5 O -0.080071 0.589460 -0.080616 0.006690 7.955923 0.001312 6 Cl 0.209332 -0.046962 0.002796 -0.000827 0.001312 16.907817 7 Cl 0.234748 -0.049303 0.002979 -0.000260 0.002418 -0.070124 8 Cl 0.209332 -0.046962 0.002796 -0.000827 0.001312 -0.070795 7 8 1 C 0.234748 0.209332 2 C -0.049303 -0.046962 3 O 0.002979 0.002796 4 H -0.000260 -0.000827 5 O 0.002418 0.001312 6 Cl -0.070124 -0.070795 7 Cl 16.857643 -0.070124 8 Cl -0.070124 16.907817 Mulliken charges: 1 1 C -0.359788 2 C 0.623678 3 O -0.526783 4 H 0.432397 5 O -0.396429 6 Cl 0.067451 7 Cl 0.092022 8 Cl 0.067451 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.359788 2 C 0.623678 3 O -0.094386 5 O -0.396429 6 Cl 0.067451 7 Cl 0.092022 8 Cl 0.067451 Electronic spatial extent (au): = 1123.8306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3799 Y= -1.3649 Z= 0.0000 Tot= 1.9409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1425 YY= -61.1704 ZZ= -58.5122 XY= 5.4907 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7992 YY= -3.2287 ZZ= -0.5705 XY= 5.4907 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0581 YYY= 2.5224 ZZZ= 0.0000 XYY= 2.2552 XXY= -17.9846 XXZ= 0.0000 XZZ= -0.8418 YZZ= -3.6721 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.4335 YYYY= -446.5477 ZZZZ= -364.7191 XXXY= 43.4120 XXXZ= 0.0000 YYYX= 2.8342 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -154.3783 XXZZ= -144.5222 YYZZ= -135.5454 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -10.6042 N-N= 5.395366741512D+02 E-N=-4.892303324017D+03 KE= 1.601680944866D+03 Symmetry A' KE= 1.086756344840D+03 Symmetry A" KE= 5.149246000266D+02 B after Tr= -0.052761 0.000000 -0.076819 Rot= 0.999997 -0.000000 -0.002390 0.000000 Ang= -0.27 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,1,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Cl,1,B7,2,A6,3,D5,0 Variables: B1=1.55743235 B2=1.3399952 B3=0.97587159 B4=1.20141108 B5=1.80029359 B6=1.77931691 B7=1.80029359 A1=110.42190241 A2=106.68786631 A3=124.13102246 A4=108.62883253 A5=109.79635133 A6=108.62883253 D1=180. D2=180. D3=-59.83970367 D4=180. D5=59.83970367 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C2H1Cl3O2\KDEGLOPPER\29-Aug- 2023\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2HO2Cl3 trichlo roacetic acid\\0,1\C,0.0167260519,0.,0.0625734821\C,-0.0126660557,0.00 00000013,1.6197284612\O,1.2340610625,0.0000000023,2.1109093166\H,1.152 1409414,0.0000000031,3.0833364061\O,-1.0196866237,0.0000000014,2.27493 69551\Cl,0.8845425109,1.4750231006,-0.496227427\Cl,-1.6457665797,-0.00 00000012,-0.5715297696\Cl,0.8845425122,-1.4750231007,-0.4962274245\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-1607.8281455\RMSD=5.776e-09\RMSF =9.136e-05\Dipole=0.5205964,0.,0.5586318\Quadrupole=-2.6385972,-0.4241 6,3.0627572,0.,3.9195969,0.\PG=CS [SG(C2H1Cl1O2),X(Cl2)]\\@ The archive entry for this job was punched. MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 1 minutes 7.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 8.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 29 11:50:12 2023. 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-1704971/61892/Gau-496219.chk" ----------------------------- C2HO2Cl3 trichloroacetic acid ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0167260519,0.,0.0625734821 C,0,-0.0126660557,0.0000000013,1.6197284612 O,0,1.2340610625,0.0000000023,2.1109093166 H,0,1.1521409414,0.0000000031,3.0833364061 O,0,-1.0196866237,0.0000000014,2.2749369551 Cl,0,0.8845425109,1.4750231006,-0.496227427 Cl,0,-1.6457665797,-0.0000000012,-0.5715297696 Cl,0,0.8845425122,-1.4750231007,-0.4962274245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5574 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8003 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.7793 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.8003 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.34 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2014 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9759 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.6288 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.7964 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 108.6288 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.8632 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.0343 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 109.8632 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.4219 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 124.131 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 125.4471 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.6879 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.8397 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 120.1603 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 59.8397 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -120.1603 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 0.0 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 0.016726 0.000000 0.062573 2 6 0 -0.012666 0.000000 1.619728 3 8 0 1.234061 0.000000 2.110909 4 1 0 1.152141 0.000000 3.083336 5 8 0 -1.019687 0.000000 2.274937 6 17 0 0.884543 1.475023 -0.496227 7 17 0 -1.645767 -0.000000 -0.571530 8 17 0 0.884543 -1.475023 -0.496227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557432 0.000000 3 O 2.382768 1.339995 0.000000 4 H 3.227100 1.870541 0.975872 0.000000 5 O 2.443093 1.201411 2.259709 2.317400 0.000000 6 Cl 1.800294 2.730924 3.015795 3.880796 3.671666 7 Cl 1.779317 2.732879 3.935592 4.602861 2.914507 8 Cl 1.800294 2.730924 3.015795 3.880796 3.671666 6 7 8 6 Cl 0.000000 7 Cl 2.929817 0.000000 8 Cl 2.950046 2.929817 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 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 0.206929 0.051801 -0.000000 2 6 0 -1.350411 0.034860 0.000000 3 8 0 -1.804288 -1.225927 0.000000 4 1 0 -2.778722 -1.172970 0.000000 5 8 0 -2.035285 1.021944 0.000000 6 17 0 0.791298 -0.799009 1.475023 7 17 0 0.791298 1.732421 -0.000000 8 17 0 0.791298 -0.799009 -1.475023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4821711 1.3690125 1.2453832 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.5366741512 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 3.80D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61892/Gau-496219.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=38426834. 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) = -1607.82814546 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 119 NOA= 40 NOB= 40 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=38430404. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.32D-14 4.17D-09 XBig12= 5.66D+01 3.04D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.32D-14 4.17D-09 XBig12= 9.36D+00 7.45D-01. 24 vectors produced by pass 2 Test12= 1.32D-14 4.17D-09 XBig12= 1.60D-01 7.89D-02. 24 vectors produced by pass 3 Test12= 1.32D-14 4.17D-09 XBig12= 1.55D-03 8.50D-03. 24 vectors produced by pass 4 Test12= 1.32D-14 4.17D-09 XBig12= 5.58D-06 4.55D-04. 24 vectors produced by pass 5 Test12= 1.32D-14 4.17D-09 XBig12= 9.79D-09 2.31D-05. 11 vectors produced by pass 6 Test12= 1.32D-14 4.17D-09 XBig12= 1.39D-11 9.04D-07. 3 vectors produced by pass 7 Test12= 1.32D-14 4.17D-09 XBig12= 1.60D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 158 with 24 vectors. Isotropic polarizability for W= 0.000000 55.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57905-101.57905-101.57603 -19.23609 -19.18340 Alpha occ. eigenvalues -- -10.39366 -10.37147 -9.49573 -9.49572 -9.49278 Alpha occ. eigenvalues -- -7.26060 -7.26058 -7.25775 -7.24938 -7.24938 Alpha occ. eigenvalues -- -7.24911 -7.24911 -7.24636 -7.24611 -1.15036 Alpha occ. eigenvalues -- -1.06197 -0.95624 -0.85196 -0.85009 -0.72906 Alpha occ. eigenvalues -- -0.62304 -0.53953 -0.52061 -0.51141 -0.47845 Alpha occ. eigenvalues -- -0.45930 -0.44238 -0.36709 -0.36688 -0.35462 Alpha occ. eigenvalues -- -0.35183 -0.33358 -0.33254 -0.31681 -0.30758 Alpha virt. eigenvalues -- -0.05953 -0.05212 -0.00899 0.03746 0.04895 Alpha virt. eigenvalues -- 0.14127 0.25111 0.27231 0.29580 0.34521 Alpha virt. eigenvalues -- 0.36050 0.39650 0.39750 0.41248 0.42249 Alpha virt. eigenvalues -- 0.45338 0.46835 0.48851 0.49259 0.50119 Alpha virt. eigenvalues -- 0.52259 0.54610 0.57212 0.58924 0.59904 Alpha virt. eigenvalues -- 0.64010 0.72643 0.75054 0.79043 0.80977 Alpha virt. eigenvalues -- 0.83182 0.83893 0.84604 0.84669 0.85329 Alpha virt. eigenvalues -- 0.87735 0.88821 0.90654 0.90896 0.94978 Alpha virt. eigenvalues -- 1.00620 1.01302 1.01682 1.05856 1.09413 Alpha virt. eigenvalues -- 1.09631 1.13624 1.20160 1.28717 1.37273 Alpha virt. eigenvalues -- 1.39301 1.47258 1.53165 1.62693 1.66946 Alpha virt. eigenvalues -- 1.69314 1.76009 1.77508 1.79347 1.90322 Alpha virt. eigenvalues -- 1.92856 1.99433 2.06462 2.08231 2.29622 Alpha virt. eigenvalues -- 2.35996 2.43699 2.62288 2.69045 2.76527 Alpha virt. eigenvalues -- 2.92336 3.04178 3.77946 3.94994 4.15855 Alpha virt. eigenvalues -- 4.25589 4.26246 4.28066 4.40322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.696015 0.188321 -0.107993 0.010103 -0.080071 0.209332 2 C 0.188321 4.458605 0.291589 -0.008426 0.589460 -0.046962 3 O -0.107993 0.291589 8.187301 0.227931 -0.080616 0.002796 4 H 0.010103 -0.008426 0.227931 0.333218 0.006690 -0.000827 5 O -0.080071 0.589460 -0.080616 0.006690 7.955923 0.001312 6 Cl 0.209332 -0.046962 0.002796 -0.000827 0.001312 16.907817 7 Cl 0.234748 -0.049303 0.002979 -0.000260 0.002418 -0.070124 8 Cl 0.209332 -0.046962 0.002796 -0.000827 0.001312 -0.070795 7 8 1 C 0.234748 0.209332 2 C -0.049303 -0.046962 3 O 0.002979 0.002796 4 H -0.000260 -0.000827 5 O 0.002418 0.001312 6 Cl -0.070124 -0.070795 7 Cl 16.857643 -0.070124 8 Cl -0.070124 16.907817 Mulliken charges: 1 1 C -0.359787 2 C 0.623678 3 O -0.526784 4 H 0.432397 5 O -0.396429 6 Cl 0.067451 7 Cl 0.092022 8 Cl 0.067451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.359787 2 C 0.623678 3 O -0.094386 5 O -0.396429 6 Cl 0.067451 7 Cl 0.092022 8 Cl 0.067451 APT charges: 1 1 C 0.997044 2 C 0.977549 3 O -0.652944 4 H 0.305084 5 O -0.634072 6 Cl -0.346041 7 Cl -0.300579 8 Cl -0.346041 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.997044 2 C 0.977549 3 O -0.347860 5 O -0.634072 6 Cl -0.346041 7 Cl -0.300579 8 Cl -0.346041 Electronic spatial extent (au): = 1123.8306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3799 Y= -1.3649 Z= -0.0000 Tot= 1.9409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1425 YY= -61.1704 ZZ= -58.5122 XY= 5.4907 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7992 YY= -3.2287 ZZ= -0.5705 XY= 5.4907 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0581 YYY= 2.5224 ZZZ= 0.0000 XYY= 2.2552 XXY= -17.9846 XXZ= 0.0000 XZZ= -0.8418 YZZ= -3.6721 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.4335 YYYY= -446.5478 ZZZZ= -364.7191 XXXY= 43.4120 XXXZ= -0.0000 YYYX= 2.8342 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -154.3783 XXZZ= -144.5222 YYZZ= -135.5454 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -10.6042 N-N= 5.395366741512D+02 E-N=-4.892303324503D+03 KE= 1.601680946226D+03 Symmetry A' KE= 1.086756345673D+03 Symmetry A" KE= 5.149246005530D+02 Exact polarizability: 51.808 -0.250 61.966 -0.000 0.000 53.447 Approx polarizability: 70.773 -6.043 103.035 0.000 0.000 82.265 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 --- -5.2682 -1.6319 -0.0016 0.0025 0.0026 2.8927 Low frequencies --- 37.3584 185.2634 190.7472 Diagonal vibrational polarizability: 8.6364140 13.1970099 45.3687963 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 A" A" A' Frequencies -- 37.3578 185.2634 190.7472 Red. masses -- 15.3251 12.8178 16.7207 Frc consts -- 0.0126 0.2592 0.3584 IR Inten -- 1.4365 0.0842 1.0982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.00 -0.00 0.13 0.02 0.08 0.00 2 6 0.00 -0.00 0.05 -0.00 0.00 -0.09 0.05 -0.10 -0.00 3 8 0.00 -0.00 -0.57 -0.00 0.00 -0.41 0.36 -0.23 -0.00 4 1 0.00 -0.00 -0.35 -0.00 0.00 -0.71 0.35 -0.49 -0.00 5 8 -0.00 -0.00 0.70 0.00 0.00 -0.23 -0.18 -0.26 -0.00 6 17 -0.07 0.10 0.05 0.30 0.10 0.07 -0.24 0.14 0.14 7 17 0.00 0.00 -0.15 -0.00 0.00 0.16 0.36 -0.04 0.00 8 17 0.07 -0.10 0.05 -0.30 -0.10 0.07 -0.24 0.14 -0.14 4 5 6 A' A" A' Frequencies -- 270.8574 280.6553 291.4898 Red. masses -- 19.3733 21.6092 17.6370 Frc consts -- 0.8374 1.0028 0.8829 IR Inten -- 0.4272 0.3417 0.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.26 0.00 0.00 0.00 -0.30 0.21 -0.03 0.00 2 6 0.02 0.16 0.00 0.00 0.00 -0.11 0.38 0.01 0.00 3 8 0.41 0.02 -0.00 0.00 0.00 0.14 0.37 0.03 -0.00 4 1 0.40 -0.33 -0.00 0.00 -0.00 0.55 0.37 0.01 -0.00 5 8 -0.26 -0.03 -0.00 0.00 0.00 0.13 0.54 0.11 -0.00 6 17 -0.08 -0.23 -0.30 -0.08 0.36 -0.22 -0.17 -0.10 0.17 7 17 0.07 0.32 -0.00 -0.00 0.00 0.44 -0.29 0.13 -0.00 8 17 -0.08 -0.23 0.30 0.08 -0.36 -0.22 -0.17 -0.10 -0.17 7 8 9 A' A' A" Frequencies -- 415.3087 428.3127 561.1213 Red. masses -- 13.2686 26.0184 1.3978 Frc consts -- 1.3484 2.8122 0.2593 IR Inten -- 0.5218 1.8382 21.8034 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.00 0.10 0.06 0.00 0.00 -0.00 -0.08 2 6 0.08 -0.36 -0.00 -0.17 0.11 0.00 0.00 0.00 -0.13 3 8 -0.45 -0.23 -0.00 -0.17 0.12 -0.00 0.00 0.00 -0.04 4 1 -0.42 0.37 0.00 -0.17 0.21 -0.00 0.00 0.00 0.99 5 8 0.34 -0.20 -0.00 -0.47 -0.07 0.00 -0.00 -0.00 0.01 6 17 -0.06 0.01 -0.07 0.12 -0.23 0.40 0.02 -0.02 0.03 7 17 0.14 0.31 0.00 0.08 0.37 -0.00 0.00 0.00 0.00 8 17 -0.06 0.01 0.07 0.12 -0.23 -0.40 -0.02 0.02 0.03 10 11 12 A' A" A" Frequencies -- 652.3141 688.9998 823.2589 Red. masses -- 4.3233 3.8915 11.5591 Frc consts -- 1.0839 1.0884 4.6158 IR Inten -- 99.8587 246.8224 41.0788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.03 0.00 0.00 0.00 0.36 0.00 -0.00 -0.63 2 6 -0.26 -0.01 0.00 0.00 0.00 0.26 -0.00 0.00 0.69 3 8 0.06 -0.21 -0.00 -0.00 0.00 -0.13 0.00 0.00 -0.15 4 1 0.03 -0.87 0.00 -0.00 0.00 0.88 0.00 -0.00 0.27 5 8 0.12 0.25 -0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.18 6 17 0.02 -0.01 0.02 -0.03 0.03 -0.06 0.00 -0.02 0.05 7 17 0.03 0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.03 8 17 0.02 -0.01 -0.02 0.03 -0.03 -0.06 -0.00 0.02 0.05 13 14 15 A' A' A' Frequencies -- 826.2639 939.9605 1189.1984 Red. masses -- 12.0133 9.0901 2.6931 Frc consts -- 4.8323 4.7319 2.2439 IR Inten -- 189.0727 11.9437 197.3873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.92 -0.00 0.72 0.14 0.00 0.07 0.05 -0.00 2 6 0.04 -0.09 0.00 -0.13 0.09 -0.00 -0.15 -0.15 0.00 3 8 -0.08 -0.10 -0.00 -0.12 -0.24 -0.00 0.00 0.24 -0.00 4 1 -0.07 0.24 0.00 -0.14 -0.55 -0.00 -0.03 -0.93 0.00 5 8 0.12 -0.04 -0.00 -0.10 0.18 -0.00 0.07 -0.10 -0.00 6 17 0.02 -0.05 0.04 -0.03 0.01 -0.02 -0.00 0.00 -0.00 7 17 -0.02 -0.12 0.00 -0.04 -0.05 -0.00 0.00 -0.00 0.00 8 17 0.02 -0.05 -0.04 -0.03 0.01 0.02 -0.00 0.00 0.00 16 17 18 A' A' A' Frequencies -- 1381.5519 1872.1175 3692.8662 Red. masses -- 2.2716 11.5097 1.0644 Frc consts -- 2.5545 23.7672 8.5520 IR Inten -- 45.4823 232.6122 89.1062 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 2 6 -0.24 -0.18 0.00 -0.43 0.65 -0.00 -0.00 -0.00 0.00 3 8 0.11 0.03 -0.00 0.01 -0.08 0.00 -0.06 0.00 0.00 4 1 0.12 0.94 0.00 0.02 0.37 -0.00 1.00 -0.03 -0.00 5 8 0.02 0.04 -0.00 0.29 -0.41 0.00 -0.00 0.00 0.00 6 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 161.90421 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1217.633486 1318.279579 1449.145287 X 0.946071 -0.323959 0.000000 Y 0.323959 0.946071 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07113 0.06570 0.05977 Rotational constants (GHZ): 1.48217 1.36901 1.24538 Zero-point vibrational energy 88090.9 (Joules/Mol) 21.05423 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.75 266.55 274.44 389.70 403.80 (Kelvin) 419.39 597.54 616.25 807.33 938.53 991.32 1184.49 1188.81 1352.39 1710.99 1987.75 2693.56 5313.21 Zero-point correction= 0.033552 (Hartree/Particle) Thermal correction to Energy= 0.040966 Thermal correction to Enthalpy= 0.041910 Thermal correction to Gibbs Free Energy= -0.000093 Sum of electronic and zero-point Energies= -1607.794593 Sum of electronic and thermal Energies= -1607.787179 Sum of electronic and thermal Enthalpies= -1607.786235 Sum of electronic and thermal Free Energies= -1607.828238 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.707 24.530 88.403 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.154 Rotational 0.889 2.981 29.232 Vibrational 23.929 18.568 18.017 Vibration 1 0.594 1.982 5.394 Vibration 2 0.631 1.860 2.275 Vibration 3 0.634 1.853 2.221 Vibration 4 0.675 1.727 1.591 Vibration 5 0.680 1.709 1.530 Vibration 6 0.687 1.690 1.465 Vibration 7 0.779 1.437 0.908 Vibration 8 0.790 1.409 0.864 Vibration 9 0.917 1.115 0.522 Q Log10(Q) Ln(Q) Total Bot 0.110337D+01 0.042722 0.098372 Total V=0 0.298935D+16 15.475577 35.633834 Vib (Bot) 0.249584D-13 -13.602782 -31.321564 Vib (Bot) 1 0.553951D+01 0.743472 1.711907 Vib (Bot) 2 0.108214D+01 0.034284 0.078941 Vib (Bot) 3 0.104896D+01 0.020758 0.047796 Vib (Bot) 4 0.713204D+00 -0.146786 -0.337987 Vib (Bot) 5 0.684808D+00 -0.164431 -0.378616 Vib (Bot) 6 0.655520D+00 -0.183414 -0.422326 Vib (Bot) 7 0.424303D+00 -0.372324 -0.857308 Vib (Bot) 8 0.407337D+00 -0.390046 -0.898115 Vib (Bot) 9 0.276682D+00 -0.558018 -1.284885 Vib (V=0) 0.676196D+02 1.830073 4.213898 Vib (V=0) 1 0.606203D+01 0.782618 1.802045 Vib (V=0) 2 0.169207D+01 0.228418 0.525952 Vib (V=0) 3 0.166203D+01 0.220639 0.508039 Vib (V=0) 4 0.137101D+01 0.137041 0.315549 Vib (V=0) 5 0.134792D+01 0.129663 0.298560 Vib (V=0) 6 0.132444D+01 0.122033 0.280992 Vib (V=0) 7 0.115577D+01 0.062871 0.144766 Vib (V=0) 8 0.114492D+01 0.058776 0.135336 Vib (V=0) 9 0.107145D+01 0.029971 0.069011 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.809732D+08 7.908341 18.209628 Rotational 0.545964D+06 5.737164 13.210307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347052 -0.000000000 -0.000050040 2 6 0.000128368 0.000000000 -0.000014635 3 8 0.000001300 0.000000000 0.000048870 4 1 0.000009180 -0.000000000 -0.000037638 5 8 -0.000088198 -0.000000000 0.000037519 6 17 0.000050999 0.000030156 -0.000015382 7 17 0.000194404 0.000000000 0.000046688 8 17 0.000050999 -0.000030156 -0.000015382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347052 RMS 0.000091329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197649 RMS 0.000052640 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. ITU= 0 Eigenvalues --- 0.00117 0.01921 0.05305 0.08421 0.09732 Eigenvalues --- 0.15049 0.17841 0.18723 0.19033 0.22802 Eigenvalues --- 0.23066 0.23564 0.29515 0.30714 0.38811 Eigenvalues --- 0.44529 0.49797 0.92751 Angle between quadratic step and forces= 26.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028772 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 4.84D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94312 0.00003 0.00000 0.00009 0.00009 2.94321 R2 3.40206 0.00005 0.00000 0.00061 0.00061 3.40267 R3 3.36242 -0.00020 0.00000 -0.00147 -0.00147 3.36095 R4 3.40206 0.00005 0.00000 0.00061 0.00061 3.40267 R5 2.53222 0.00002 0.00000 -0.00005 -0.00005 2.53217 R6 2.27034 0.00009 0.00000 0.00013 0.00013 2.27046 R7 1.84413 -0.00004 0.00000 -0.00008 -0.00008 1.84405 A1 1.89593 -0.00002 0.00000 -0.00025 -0.00025 1.89568 A2 1.91631 0.00008 0.00000 0.00056 0.00056 1.91686 A3 1.89593 -0.00002 0.00000 -0.00025 -0.00025 1.89568 A4 1.91747 -0.00000 0.00000 0.00021 0.00021 1.91769 A5 1.92046 -0.00003 0.00000 -0.00049 -0.00049 1.91997 A6 1.91747 -0.00000 0.00000 0.00021 0.00021 1.91769 A7 1.92723 0.00001 0.00000 0.00018 0.00018 1.92741 A8 2.16650 -0.00002 0.00000 -0.00025 -0.00025 2.16624 A9 2.18946 0.00001 0.00000 0.00007 0.00007 2.18954 A10 1.86205 0.00001 0.00000 0.00008 0.00008 1.86213 D1 -1.04440 0.00003 0.00000 0.00044 0.00044 -1.04396 D2 2.09719 0.00003 0.00000 0.00044 0.00044 2.09763 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 1.04440 -0.00003 0.00000 -0.00044 -0.00044 1.04396 D6 -2.09719 -0.00003 0.00000 -0.00044 -0.00044 -2.09763 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-2.530617D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5574 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8003 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.7793 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.8003 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.34 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2014 -DE/DX = 0.0001 ! ! R7 R(3,4) 0.9759 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.6288 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.7964 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 108.6288 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8632 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.0343 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4219 -DE/DX = 0.0 ! ! A8 A(1,2,5) 124.131 -DE/DX = 0.0 ! ! A9 A(3,2,5) 125.4471 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.6879 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.8397 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 120.1603 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.8397 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.1603 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -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 0.763604D+00 0.194089D+01 0.647410D+01 x 0.520596D+00 0.132322D+01 0.441380D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.558633D+00 0.141990D+01 0.473628D+01 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 0.557404D+02 0.825987D+01 0.919034D+01 aniso 0.945515D+01 0.140111D+01 0.155894D+01 xx 0.619716D+02 0.918324D+01 0.102177D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.534471D+02 0.792004D+01 0.881223D+01 zx 0.528906D-01 0.783757D-02 0.872048D-02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.518024D+02 0.767633D+01 0.854107D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05749280 -0.00000000 0.10805515 6 -2.10427714 -0.00000000 2.22291513 8 -1.01351830 -0.00000000 4.50817293 1 -2.37959090 -0.00000000 5.74698737 8 -4.34059104 -0.00000000 1.83133578 17 1.86216888 2.78738969 0.45357281 17 -1.53890373 -0.00000000 -2.91043803 17 1.86216888 -2.78738969 0.45357281 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.763604D+00 0.194089D+01 0.647410D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.763604D+00 0.194089D+01 0.647410D+01 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 0.557404D+02 0.825987D+01 0.919034D+01 aniso 0.945515D+01 0.140111D+01 0.155894D+01 xx 0.571922D+02 0.847501D+01 0.942972D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.534471D+02 0.792004D+01 0.881223D+01 zx 0.507567D+01 0.752137D+00 0.836865D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.565818D+02 0.838456D+01 0.932908D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C2H1Cl3O2\KDEGLOPPER\29-Aug- 2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C2HO2Cl3 trichloroacetic acid\\0,1\C,0.0167260519,0.,0.0625734 821\C,-0.0126660557,0.0000000013,1.6197284612\O,1.2340610625,0.0000000 023,2.1109093166\H,1.1521409414,0.0000000031,3.0833364061\O,-1.0196866 237,0.0000000014,2.2749369551\Cl,0.8845425109,1.4750231006,-0.49622742 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0000130,0.,-0.00004887,-0.00000918,0.,0.00003764,0.00008820,0.,-0.0000 3752,-0.00005100,-0.00003016,0.00001538,-0.00019440,0.,-0.00004669,-0. 00005100,0.00003016,0.00001538\\\@ The archive entry for this job was punched. O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 1 minutes 3.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 29 11:51:16 2023.