Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385110/Gau-106754.inp" -scrdir="/scratch/webmo-1704971/385110/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 106755. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C2H2O2Cl(-1) chloroacetate -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.54 B2 1.275 B3 1.5 B4 1.76 B5 1.09 B6 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 D1 180. D2 180. D3 -60. D4 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(1,5) 1.76 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(1,7) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.275 estimate D2E/DX2 ! ! R6 R(2,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 120.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 31 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 1.104182 0.000000 2.177500 4 8 0 -1.299038 0.000000 2.290000 5 17 0 -1.659344 0.000000 -0.586667 6 1 0 0.513831 0.889981 -0.363333 7 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.441460 1.275000 0.000000 4 O 2.632793 1.500000 2.405852 0.000000 5 Cl 1.760000 2.697431 3.908669 2.899143 0.000000 6 H 1.090000 2.163046 2.756160 3.334477 2.358948 7 H 1.090000 2.163046 2.756160 3.334477 2.358948 6 7 6 H 0.000000 7 H 1.779963 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 0.000000 0.951782 -0.000000 2 6 0 0.989402 -0.228339 -0.000000 3 8 0 2.245124 -0.007460 -0.000000 4 8 0 0.475785 -1.637664 0.000000 5 17 0 -1.648490 0.335275 0.000000 6 1 0 0.160324 1.560329 0.889981 7 1 0 0.160324 1.560329 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0056721 2.5111042 1.9882527 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 199.5665183975 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 155 RedAO= T EigKep= 9.07D-05 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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') 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") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (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=110492092. 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. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -688.188169016 A.U. after 17 cycles NFock= 17 Conv=0.18D-08 -V/T= 2.0034 ********************************************************************** 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') 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") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (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 -- -101.39360 -18.91397 -18.87405 -10.10492 -10.08785 Alpha occ. eigenvalues -- -9.30860 -7.07300 -7.06353 -7.06317 -0.82408 Alpha occ. eigenvalues -- -0.71884 -0.67269 -0.54517 -0.36377 -0.32431 Alpha occ. eigenvalues -- -0.28992 -0.25656 -0.19495 -0.18100 -0.15722 Alpha occ. eigenvalues -- -0.15421 -0.07552 -0.04926 -0.03126 Alpha virt. eigenvalues -- 0.12661 0.13711 0.16330 0.17894 0.18450 Alpha virt. eigenvalues -- 0.19792 0.20890 0.21366 0.21789 0.22225 Alpha virt. eigenvalues -- 0.22589 0.24699 0.26140 0.30827 0.32371 Alpha virt. eigenvalues -- 0.33282 0.36234 0.37998 0.38338 0.41276 Alpha virt. eigenvalues -- 0.43787 0.44777 0.45435 0.45711 0.48219 Alpha virt. eigenvalues -- 0.51740 0.52077 0.53908 0.55633 0.59335 Alpha virt. eigenvalues -- 0.60303 0.60967 0.63009 0.65081 0.67884 Alpha virt. eigenvalues -- 0.70386 0.72855 0.73959 0.80294 0.81404 Alpha virt. eigenvalues -- 0.81705 0.88963 0.92503 0.94412 0.96594 Alpha virt. eigenvalues -- 1.02620 1.02986 1.16416 1.18432 1.24299 Alpha virt. eigenvalues -- 1.25849 1.26972 1.29624 1.30000 1.33351 Alpha virt. eigenvalues -- 1.35504 1.36493 1.38024 1.41054 1.44496 Alpha virt. eigenvalues -- 1.55875 1.60608 1.73456 1.75246 1.77753 Alpha virt. eigenvalues -- 1.81751 1.82479 1.86341 1.93489 2.02016 Alpha virt. eigenvalues -- 2.03945 2.17410 2.20191 2.23979 2.35018 Alpha virt. eigenvalues -- 2.39064 2.42778 2.45345 2.49808 2.52317 Alpha virt. eigenvalues -- 2.53520 2.56119 2.57945 2.66404 2.68907 Alpha virt. eigenvalues -- 2.70881 2.73893 2.83066 2.88945 2.98055 Alpha virt. eigenvalues -- 3.00045 3.23773 3.30821 3.47392 3.47817 Alpha virt. eigenvalues -- 3.51529 3.56915 3.61739 3.64588 3.65845 Alpha virt. eigenvalues -- 3.73587 3.77270 3.92904 4.06138 4.31660 Alpha virt. eigenvalues -- 4.38147 5.21180 5.26989 5.31337 5.36149 Alpha virt. eigenvalues -- 5.56733 6.04668 6.96418 7.01235 7.02983 Alpha virt. eigenvalues -- 7.04903 7.18891 7.22186 7.23090 7.41309 Alpha virt. eigenvalues -- 7.48452 7.52063 9.92516 23.97628 24.06029 Alpha virt. eigenvalues -- 26.04727 26.13836 27.13529 50.14997 50.15809 Alpha virt. eigenvalues -- 215.91818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.824807 -0.378909 -0.082636 -0.172434 0.087146 0.405788 2 C -0.378909 5.298889 0.401897 0.499154 0.049425 -0.029033 3 O -0.082636 0.401897 8.330674 -0.087297 0.012152 -0.000625 4 O -0.172434 0.499154 -0.087297 8.464570 -0.036107 -0.000760 5 Cl 0.087146 0.049425 0.012152 -0.036107 17.105869 -0.057718 6 H 0.405788 -0.029033 -0.000625 -0.000760 -0.057718 0.606532 7 H 0.405788 -0.029033 -0.000625 -0.000760 -0.057718 -0.046633 7 1 C 0.405788 2 C -0.029033 3 O -0.000625 4 O -0.000760 5 Cl -0.057718 6 H -0.046633 7 H 0.606532 Mulliken charges: 1 1 C -0.089551 2 C 0.187610 3 O -0.573540 4 O -0.666366 5 Cl -0.103049 6 H 0.122448 7 H 0.122448 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155345 2 C 0.187610 3 O -0.573540 4 O -0.666366 5 Cl -0.103049 Electronic spatial extent (au): = 569.7180 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9330 Y= 5.2798 Z= -0.0000 Tot= 6.5837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6059 YY= -48.0602 ZZ= -38.0393 XY= 4.0625 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0375 YY= -0.4917 ZZ= 9.5292 XY= 4.0625 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.9223 YYY= 17.1456 ZZZ= 0.0000 XYY= -4.9859 XXY= -3.6491 XXZ= -0.0000 XZZ= 0.3678 YZZ= 2.2546 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.4952 YYYY= -247.0861 ZZZZ= -51.4977 XXXY= 51.0693 XXXZ= 0.0000 YYYX= 53.5899 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -130.8773 XXZZ= -93.8975 YYZZ= -44.6681 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 14.7522 N-N= 1.995665183975D+02 E-N=-2.038985506930D+03 KE= 6.858678005607D+02 Symmetry A' KE= 6.301655101864D+02 Symmetry A" KE= 5.570229037425D+01 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 0.008378414 0.000000000 0.025800897 2 6 -0.061498313 -0.000000000 0.119838785 3 8 -0.037470644 0.000000000 -0.046511215 4 8 0.108902995 -0.000000000 -0.078599212 5 17 -0.016715951 0.000000000 -0.019912059 6 1 -0.000798251 -0.000549246 -0.000308598 7 1 -0.000798251 0.000549246 -0.000308598 ------------------------------------------------------------------- Cartesian Forces: Max 0.119838785 RMS 0.044273115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133612134 RMS 0.034062867 Search for a local minimum. Step number 1 out of a maximum of 31 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 0.00237 0.07243 0.07548 0.16000 Eigenvalues --- 0.16000 0.22528 0.25000 0.25000 0.28519 Eigenvalues --- 0.29539 0.32377 0.34813 0.34813 0.74643 RFO step: Lambda=-6.14240393D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.06735072 RMS(Int)= 0.01342645 Iteration 2 RMS(Cart)= 0.01225517 RMS(Int)= 0.00016391 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00016385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016385 ClnCor: largest displacement from symmetrization is 3.57D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00527 0.00000 -0.01137 -0.01137 2.89881 R2 3.32592 0.02240 0.00000 0.04691 0.04691 3.37283 R3 2.05980 -0.00072 0.00000 -0.00132 -0.00132 2.05848 R4 2.05980 -0.00072 0.00000 -0.00132 -0.00132 2.05848 R5 2.40940 -0.05571 0.00000 -0.05154 -0.05154 2.35787 R6 2.83459 -0.13361 0.00000 -0.25924 -0.25924 2.57535 A1 1.91063 0.03288 0.00000 0.08777 0.08747 1.99811 A2 1.91063 -0.00486 0.00000 -0.01373 -0.01405 1.89659 A3 1.91063 -0.00486 0.00000 -0.01373 -0.01405 1.89659 A4 1.91063 -0.01103 0.00000 -0.02475 -0.02504 1.88559 A5 1.91063 -0.01103 0.00000 -0.02475 -0.02504 1.88559 A6 1.91063 -0.00110 0.00000 -0.01081 -0.01113 1.89951 A7 2.09440 -0.02174 0.00000 -0.05217 -0.05217 2.04223 A8 2.09440 -0.00843 0.00000 -0.02023 -0.02023 2.07416 A9 2.09440 0.03017 0.00000 0.07240 0.07240 2.16680 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00365 0.00000 0.01503 0.01500 -1.03219 D4 2.09440 0.00365 0.00000 0.01503 0.01500 2.10940 D5 1.04720 -0.00365 0.00000 -0.01503 -0.01500 1.03219 D6 -2.09440 -0.00365 0.00000 -0.01503 -0.01500 -2.10940 Item Value Threshold Converged? Maximum Force 0.133612 0.000450 NO RMS Force 0.034063 0.000300 NO Maximum Displacement 0.183004 0.001800 NO RMS Displacement 0.074527 0.001200 NO Predicted change in Energy=-3.154544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032377 0.000000 0.042615 2 6 0 -0.015654 0.000000 1.576509 3 8 0 1.102083 0.000000 2.131026 4 8 0 -1.202196 -0.000000 2.246873 5 17 0 -1.664683 -0.000000 -0.679310 6 1 0 0.493145 0.885899 -0.311773 7 1 0 0.493145 -0.885899 -0.311773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533985 0.000000 3 O 2.376649 1.247729 0.000000 4 O 2.495442 1.362817 2.307190 0.000000 5 Cl 1.784825 2.794282 3.943727 2.962505 0.000000 6 H 1.089303 2.146929 2.668875 3.194631 2.361381 7 H 1.089303 2.146929 2.668875 3.194631 2.361381 6 7 6 H 0.000000 7 H 1.771798 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 -0.000000 0.866008 0.000000 2 6 0 1.025573 -0.274742 -0.000000 3 8 0 2.231092 0.047051 -0.000000 4 8 0 0.577327 -1.561733 -0.000000 5 17 0 -1.702466 0.330088 0.000000 6 1 0 0.160566 1.479182 0.885899 7 1 0 0.160566 1.479182 -0.885899 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0355590 2.4199382 1.9738697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 201.5879001437 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 155 RedAO= T EigKep= 9.73D-05 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385110/Gau-106755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000000 0.000000 -0.010894 Ang= -1.25 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') 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") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=110492092. 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) = -688.226992759 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0030 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 0.012723570 0.000000000 0.010936501 2 6 -0.075903029 -0.000000000 0.077280282 3 8 -0.000206999 0.000000000 -0.020264542 4 8 0.075546143 0.000000000 -0.054837678 5 17 -0.010333550 0.000000000 -0.010295044 6 1 -0.000913067 -0.000260114 -0.001409759 7 1 -0.000913067 0.000260114 -0.001409759 ------------------------------------------------------------------- Cartesian Forces: Max 0.077280282 RMS 0.031891663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092749267 RMS 0.021840330 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.88D-02 DEPred=-3.15D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0445D-01 Trust test= 1.23D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06650 0.07676 0.14489 Eigenvalues --- 0.16000 0.16252 0.23781 0.25119 0.26241 Eigenvalues --- 0.28951 0.29659 0.34813 0.34815 0.82864 RFO step: Lambda=-6.59306202D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.88481. Iteration 1 RMS(Cart)= 0.04165840 RMS(Int)= 0.02801698 Iteration 2 RMS(Cart)= 0.02520874 RMS(Int)= 0.00031117 Iteration 3 RMS(Cart)= 0.00003011 RMS(Int)= 0.00031022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031022 ClnCor: largest displacement from symmetrization is 5.39D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89881 0.00217 -0.01006 0.03386 0.02380 2.92261 R2 3.37283 0.01361 0.04151 0.00382 0.04533 3.41816 R3 2.05848 -0.00019 -0.00117 0.00110 -0.00007 2.05842 R4 2.05848 -0.00019 -0.00117 0.00110 -0.00007 2.05842 R5 2.35787 -0.00919 -0.04560 0.04271 -0.00289 2.35497 R6 2.57535 -0.09275 -0.22938 -0.09718 -0.32656 2.24879 A1 1.99811 0.01213 0.07740 -0.07717 -0.00001 1.99810 A2 1.89659 -0.00039 -0.01243 0.03216 0.01913 1.91572 A3 1.89659 -0.00039 -0.01243 0.03216 0.01913 1.91572 A4 1.88559 -0.00533 -0.02216 -0.00615 -0.02853 1.85706 A5 1.88559 -0.00533 -0.02216 -0.00615 -0.02853 1.85706 A6 1.89951 -0.00121 -0.00985 0.02931 0.01855 1.91805 A7 2.04223 -0.01931 -0.04616 -0.04446 -0.09062 1.95161 A8 2.07416 -0.00397 -0.01790 0.00847 -0.00943 2.06473 A9 2.16680 0.02328 0.06406 0.03599 0.10005 2.26685 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.03219 0.00095 0.01328 -0.03573 -0.02274 -1.05493 D4 2.10940 0.00095 0.01328 -0.03573 -0.02274 2.08666 D5 1.03219 -0.00095 -0.01328 0.03573 0.02274 1.05493 D6 -2.10940 -0.00095 -0.01328 0.03573 0.02274 -2.08666 Item Value Threshold Converged? Maximum Force 0.092749 0.000450 NO RMS Force 0.021840 0.000300 NO Maximum Displacement 0.166506 0.001800 NO RMS Displacement 0.061051 0.001200 NO Predicted change in Energy=-2.569791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033737 -0.000000 0.074563 2 6 0 -0.057695 -0.000000 1.620958 3 8 0 1.091915 -0.000000 2.102003 4 8 0 -1.114085 0.000000 2.168831 5 17 0 -1.668101 0.000000 -0.700455 6 1 0 0.477583 0.891710 -0.285866 7 1 0 0.477583 -0.891710 -0.285866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546581 0.000000 3 O 2.318967 1.246197 0.000000 4 O 2.356504 1.190010 2.207012 0.000000 5 Cl 1.808812 2.825308 3.933378 2.922283 0.000000 6 H 1.089267 2.172014 2.621921 3.058446 2.360295 7 H 1.089267 2.172014 2.621921 3.058446 2.360295 6 7 6 H 0.000000 7 H 1.783419 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 0.000000 0.826392 0.000000 2 6 0 1.039288 -0.318943 0.000000 3 8 0 2.207311 0.115488 0.000000 4 8 0 0.642466 -1.440841 0.000000 5 17 0 -1.722819 0.275307 0.000000 6 1 0 0.126985 1.438954 0.891710 7 1 0 0.126985 1.438954 -0.891710 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2038536 2.4185114 2.0145459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 205.6622144330 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 155 RedAO= T EigKep= 1.08D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385110/Gau-106755.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999868 -0.000000 0.000000 -0.016248 Ang= -1.86 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') 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') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=110492092. 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) = -688.238653602 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0023 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 0.012237499 -0.000000000 -0.002507455 2 6 0.044726526 -0.000000000 -0.024399491 3 8 0.022888703 0.000000000 0.000365526 4 8 -0.070697378 -0.000000000 0.037103495 5 17 -0.009658127 0.000000000 -0.008996431 6 1 0.000251389 -0.001576660 -0.000782822 7 1 0.000251389 0.001576660 -0.000782822 ------------------------------------------------------------------- Cartesian Forces: Max 0.070697378 RMS 0.021636824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079841378 RMS 0.018993338 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.17D-02 DEPred=-2.57D-02 R= 4.54D-01 Trust test= 4.54D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06650 0.07402 0.15923 Eigenvalues --- 0.16000 0.21344 0.23895 0.25098 0.28099 Eigenvalues --- 0.29505 0.34813 0.34813 0.54702 0.87210 RFO step: Lambda=-5.54210618D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.27655. Iteration 1 RMS(Cart)= 0.05174655 RMS(Int)= 0.00128065 Iteration 2 RMS(Cart)= 0.00151418 RMS(Int)= 0.00009733 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00009732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009732 ClnCor: largest displacement from symmetrization is 3.20D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92261 0.01312 -0.00658 0.04092 0.03434 2.95695 R2 3.41816 0.01258 -0.01254 0.05624 0.04371 3.46186 R3 2.05842 -0.00091 0.00002 -0.00207 -0.00205 2.05637 R4 2.05842 -0.00091 0.00002 -0.00207 -0.00205 2.05637 R5 2.35497 0.02126 0.00080 0.01506 0.01586 2.37083 R6 2.24879 0.07984 0.09031 0.00648 0.09679 2.34558 A1 1.99810 0.00990 0.00000 0.04666 0.04648 2.04458 A2 1.91572 -0.00061 -0.00529 0.00799 0.00269 1.91841 A3 1.91572 -0.00061 -0.00529 0.00799 0.00269 1.91841 A4 1.85706 -0.00359 0.00789 -0.03227 -0.02455 1.83251 A5 1.85706 -0.00359 0.00789 -0.03227 -0.02455 1.83251 A6 1.91805 -0.00192 -0.00513 -0.00105 -0.00600 1.91205 A7 1.95161 -0.01363 0.02506 -0.08823 -0.06317 1.88844 A8 2.06473 0.00725 0.00261 0.01279 0.01540 2.08012 A9 2.26685 0.00638 -0.02767 0.07544 0.04777 2.31462 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.05493 0.00157 0.00629 -0.00441 0.00201 -1.05292 D4 2.08666 0.00157 0.00629 -0.00441 0.00201 2.08867 D5 1.05493 -0.00157 -0.00629 0.00441 -0.00201 1.05292 D6 -2.08666 -0.00157 -0.00629 0.00441 -0.00201 -2.08867 Item Value Threshold Converged? Maximum Force 0.079841 0.000450 NO RMS Force 0.018993 0.000300 NO Maximum Displacement 0.136970 0.001800 NO RMS Displacement 0.052343 0.001200 NO Predicted change in Energy=-6.022341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037779 -0.000000 0.083855 2 6 0 -0.057962 -0.000000 1.648476 3 8 0 1.128714 -0.000000 2.055660 4 8 0 -1.149361 0.000000 2.239656 5 17 0 -1.657010 0.000000 -0.772937 6 1 0 0.473430 0.888943 -0.280272 7 1 0 0.473430 -0.888943 -0.280272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564751 0.000000 3 O 2.291008 1.254591 0.000000 4 O 2.425509 1.241227 2.285493 0.000000 5 Cl 1.831940 2.901757 3.970040 3.055066 0.000000 6 H 1.088183 2.189216 2.583833 3.126293 2.360448 7 H 1.088183 2.189216 2.583833 3.126293 2.360448 6 7 6 H 0.000000 7 H 1.777885 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 -0.000000 0.802029 0.000000 2 6 0 1.072398 -0.337449 0.000000 3 8 0 2.208856 0.194022 0.000000 4 8 0 0.698021 -1.520871 -0.000000 5 17 0 -1.759938 0.293479 -0.000000 6 1 0 0.114767 1.419080 0.888943 7 1 0 0.114767 1.419080 -0.888943 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3546928 2.3397496 1.9317425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 201.6535024448 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 155 RedAO= T EigKep= 1.18D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385110/Gau-106755.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 -0.000000 -0.000000 -0.004796 Ang= -0.55 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') 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') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=110492092. 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) = -688.243544811 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0027 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 0.003822379 0.000000000 0.001499535 2 6 -0.003351481 0.000000000 -0.005599533 3 8 -0.001787946 0.000000000 0.004496462 4 8 0.006525006 0.000000000 0.001621984 5 17 -0.006204736 -0.000000000 -0.003627310 6 1 0.000498389 -0.000885870 0.000804431 7 1 0.000498389 0.000885870 0.000804431 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525006 RMS 0.002952678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007364613 RMS 0.002808028 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.89D-03 DEPred=-6.02D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5159D-01 Trust test= 8.12D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06299 0.07218 0.14855 Eigenvalues --- 0.16000 0.16996 0.23848 0.25572 0.28513 Eigenvalues --- 0.29398 0.34813 0.34814 0.68667 0.93373 RFO step: Lambda=-5.02092937D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.06523. Iteration 1 RMS(Cart)= 0.01291480 RMS(Int)= 0.00008472 Iteration 2 RMS(Cart)= 0.00008229 RMS(Int)= 0.00002953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002953 ClnCor: largest displacement from symmetrization is 7.34D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95695 0.00050 -0.00224 0.00513 0.00289 2.95984 R2 3.46186 0.00718 -0.00285 0.02543 0.02258 3.48444 R3 2.05637 -0.00076 0.00013 -0.00216 -0.00203 2.05434 R4 2.05637 -0.00076 0.00013 -0.00216 -0.00203 2.05434 R5 2.37083 -0.00023 -0.00103 0.00244 0.00141 2.37224 R6 2.34558 -0.00496 -0.00631 0.00119 -0.00512 2.34046 A1 2.04458 0.00143 -0.00303 0.01110 0.00808 2.05266 A2 1.91841 -0.00101 -0.00018 -0.00660 -0.00681 1.91160 A3 1.91841 -0.00101 -0.00018 -0.00660 -0.00681 1.91160 A4 1.83251 0.00036 0.00160 0.00496 0.00658 1.83909 A5 1.83251 0.00036 0.00160 0.00496 0.00658 1.83909 A6 1.91205 -0.00008 0.00039 -0.00810 -0.00780 1.90425 A7 1.88844 0.00409 0.00412 0.01013 0.01425 1.90269 A8 2.08012 0.00327 -0.00100 0.01377 0.01277 2.09289 A9 2.31462 -0.00736 -0.00312 -0.02390 -0.02702 2.28760 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05292 0.00069 -0.00013 0.00921 0.00904 -1.04388 D4 2.08867 0.00069 -0.00013 0.00921 0.00904 2.09771 D5 1.05292 -0.00069 0.00013 -0.00921 -0.00904 1.04388 D6 -2.08867 -0.00069 0.00013 -0.00921 -0.00904 -2.09771 Item Value Threshold Converged? Maximum Force 0.007365 0.000450 NO RMS Force 0.002808 0.000300 NO Maximum Displacement 0.034181 0.001800 NO RMS Displacement 0.012922 0.001200 NO Predicted change in Energy=-2.707017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042331 -0.000000 0.079258 2 6 0 -0.057484 -0.000000 1.645467 3 8 0 1.125331 -0.000000 2.065962 4 8 0 -1.136927 0.000000 2.252698 5 17 0 -1.667915 0.000000 -0.791025 6 1 0 0.476394 0.885615 -0.279097 7 1 0 0.476394 -0.885615 -0.279097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566282 0.000000 3 O 2.304436 1.255335 0.000000 4 O 2.433512 1.238518 2.269952 0.000000 5 Cl 1.843886 2.920613 3.995572 3.089692 0.000000 6 H 1.087110 2.184785 2.589350 3.130033 2.375805 7 H 1.087110 2.184785 2.589350 3.130033 2.375805 6 7 6 H 0.000000 7 H 1.771230 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 -0.000000 0.801609 0.000000 2 6 0 1.074235 -0.338242 0.000000 3 8 0 2.218475 0.178074 0.000000 4 8 0 0.716602 -1.524001 -0.000000 5 17 0 -1.775149 0.302847 -0.000000 6 1 0 0.125750 1.419412 0.885615 7 1 0 0.125750 1.419412 -0.885615 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4256334 2.3014457 1.9077758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 200.9392246797 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 155 RedAO= T EigKep= 1.20D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385110/Gau-106755.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001230 Ang= 0.14 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') 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') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=110492092. 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) = -688.243818273 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0027 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 0.003438270 -0.000000000 0.003243495 2 6 -0.001005354 0.000000000 -0.000509714 3 8 -0.000230501 0.000000000 -0.000891402 4 8 0.000589405 -0.000000000 -0.000536431 5 17 -0.001993267 -0.000000000 -0.001115897 6 1 -0.000399276 0.000177521 -0.000095026 7 1 -0.000399276 -0.000177521 -0.000095026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438270 RMS 0.001209361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283966 RMS 0.000758407 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.73D-04 DEPred=-2.71D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 8.4853D-01 1.4334D-01 Trust test= 1.01D+00 RLast= 4.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06234 0.07688 0.13934 Eigenvalues --- 0.16000 0.16400 0.23534 0.24701 0.26100 Eigenvalues --- 0.33626 0.34813 0.35074 0.68299 0.93435 RFO step: Lambda=-5.75857563D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.00245. Iteration 1 RMS(Cart)= 0.00391924 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 ClnCor: largest displacement from symmetrization is 5.70D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95984 -0.00193 0.00001 -0.00435 -0.00434 2.95551 R2 3.48444 0.00228 0.00006 0.01365 0.01371 3.49815 R3 2.05434 -0.00001 -0.00000 -0.00042 -0.00042 2.05392 R4 2.05434 -0.00001 -0.00000 -0.00042 -0.00042 2.05392 R5 2.37224 -0.00052 0.00000 0.00042 0.00043 2.37267 R6 2.34046 -0.00078 -0.00001 -0.00205 -0.00206 2.33840 A1 2.05266 -0.00010 0.00002 0.00089 0.00091 2.05357 A2 1.91160 0.00018 -0.00002 0.00146 0.00144 1.91303 A3 1.91160 0.00018 -0.00002 0.00146 0.00144 1.91303 A4 1.83909 -0.00023 0.00002 -0.00374 -0.00373 1.83536 A5 1.83909 -0.00023 0.00002 -0.00374 -0.00373 1.83536 A6 1.90425 0.00022 -0.00002 0.00375 0.00372 1.90797 A7 1.90269 -0.00107 0.00003 -0.00672 -0.00668 1.89601 A8 2.09289 0.00032 0.00003 0.00390 0.00393 2.09682 A9 2.28760 0.00074 -0.00007 0.00282 0.00276 2.29036 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04388 -0.00024 0.00002 -0.00318 -0.00316 -1.04704 D4 2.09771 -0.00024 0.00002 -0.00318 -0.00316 2.09455 D5 1.04388 0.00024 -0.00002 0.00318 0.00316 1.04704 D6 -2.09771 0.00024 -0.00002 0.00318 0.00316 -2.09455 Item Value Threshold Converged? Maximum Force 0.002284 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.010305 0.001800 NO RMS Displacement 0.003924 0.001200 NO Predicted change in Energy=-2.881220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040323 -0.000000 0.082104 2 6 0 -0.058702 -0.000000 1.645982 3 8 0 1.126249 -0.000000 2.061100 4 8 0 -1.136070 0.000000 2.254672 5 17 0 -1.669682 0.000000 -0.796478 6 1 0 0.475995 0.886604 -0.276606 7 1 0 0.475995 -0.886604 -0.276606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563986 0.000000 3 O 2.297240 1.255560 0.000000 4 O 2.433251 1.237427 2.270586 0.000000 5 Cl 1.851139 2.925896 3.997872 3.097459 0.000000 6 H 1.086888 2.183647 2.583364 3.129248 2.379130 7 H 1.086888 2.183647 2.583364 3.129248 2.379130 6 7 6 H 0.000000 7 H 1.773209 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 0.000000 0.799748 -0.000000 2 6 0 1.077316 -0.334026 0.000000 3 8 0 2.216127 0.194690 0.000000 4 8 0 0.729517 -1.521571 0.000000 5 17 0 -1.780527 0.293349 -0.000000 6 1 0 0.119958 1.416892 0.886604 7 1 0 0.119958 1.416892 -0.886604 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4075691 2.2962274 1.9036358 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 200.7862310176 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 155 RedAO= T EigKep= 1.20D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385110/Gau-106755.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000000 0.000000 -0.003130 Ang= -0.36 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') 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') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (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=110492092. 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) = -688.243858305 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0027 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 0.001685088 -0.000000000 0.001955961 2 6 0.000047359 -0.000000000 -0.001228997 3 8 -0.000169979 -0.000000000 -0.000049379 4 8 -0.000121877 -0.000000000 0.000111606 5 17 -0.000816597 -0.000000000 -0.000456925 6 1 -0.000311998 0.000092289 -0.000166133 7 1 -0.000311998 -0.000092289 -0.000166133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955961 RMS 0.000668301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163848 RMS 0.000360389 Search for a local minimum. Step number 6 out of a maximum of 31 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 2 3 4 5 6 DE= -4.00D-05 DEPred=-2.88D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7367D-02 Trust test= 1.39D+00 RLast= 1.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00237 0.05806 0.06234 0.12807 Eigenvalues --- 0.16000 0.17465 0.21243 0.24812 0.25825 Eigenvalues --- 0.32363 0.34813 0.34941 0.68641 0.93788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.56876758D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85563 -0.85563 Iteration 1 RMS(Cart)= 0.00212810 RMS(Int)= 0.00001042 Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 ClnCor: largest displacement from symmetrization is 6.12D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95551 -0.00116 -0.00371 -0.00282 -0.00653 2.94897 R2 3.49815 0.00094 0.01173 -0.00075 0.01097 3.50912 R3 2.05392 -0.00002 -0.00036 -0.00003 -0.00039 2.05353 R4 2.05392 -0.00002 -0.00036 -0.00003 -0.00039 2.05353 R5 2.37267 -0.00018 0.00036 -0.00026 0.00010 2.37276 R6 2.33840 0.00016 -0.00176 0.00176 -0.00001 2.33839 A1 2.05357 -0.00018 0.00078 -0.00149 -0.00071 2.05286 A2 1.91303 0.00027 0.00123 0.00190 0.00312 1.91615 A3 1.91303 0.00027 0.00123 0.00190 0.00312 1.91615 A4 1.83536 -0.00022 -0.00319 -0.00160 -0.00479 1.83057 A5 1.83536 -0.00022 -0.00319 -0.00160 -0.00479 1.83057 A6 1.90797 0.00006 0.00318 0.00080 0.00396 1.91193 A7 1.89601 -0.00001 -0.00572 0.00395 -0.00177 1.89424 A8 2.09682 0.00005 0.00336 -0.00087 0.00249 2.09931 A9 2.29036 -0.00004 0.00236 -0.00308 -0.00072 2.28963 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04704 -0.00020 -0.00270 -0.00167 -0.00438 -1.05142 D4 2.09455 -0.00020 -0.00270 -0.00167 -0.00438 2.09017 D5 1.04704 0.00020 0.00270 0.00167 0.00438 1.05142 D6 -2.09455 0.00020 0.00270 0.00167 0.00438 -2.09017 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.005362 0.001800 NO RMS Displacement 0.002129 0.001200 NO Predicted change in Energy=-1.285718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037485 0.000000 0.084781 2 6 0 -0.058687 -0.000000 1.645166 3 8 0 1.126287 0.000000 2.060378 4 8 0 -1.135650 -0.000000 2.254563 5 17 0 -1.670965 -0.000000 -0.798391 6 1 0 0.474981 0.887679 -0.276165 7 1 0 0.474981 -0.887679 -0.276165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560529 0.000000 3 O 2.292891 1.255613 0.000000 4 O 2.431856 1.237422 2.270257 0.000000 5 Cl 1.856946 2.927526 3.999647 3.099531 0.000000 6 H 1.086682 2.182725 2.582945 3.128369 2.380290 7 H 1.086682 2.182725 2.582945 3.128369 2.380290 6 7 6 H 0.000000 7 H 1.775358 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 -0.000000 0.799451 -0.000000 2 6 0 1.079006 -0.327934 -0.000000 3 8 0 2.215007 0.206919 -0.000000 4 8 0 0.738459 -1.517573 0.000000 5 17 0 -1.783902 0.283756 0.000000 6 1 0 0.112286 1.416132 0.887679 7 1 0 0.112286 1.416132 -0.887679 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4065500 2.2938655 1.9020332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 200.7161713459 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 155 RedAO= T EigKep= 1.19D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385110/Gau-106755.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002709 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') 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') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (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=110492092. 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) = -688.243872694 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0027 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 0.000157500 -0.000000000 0.000414194 2 6 -0.000034856 0.000000000 -0.000362276 3 8 0.000176687 0.000000000 0.000111563 4 8 -0.000171920 0.000000000 0.000040885 5 17 -0.000010171 -0.000000000 0.000005663 6 1 -0.000058620 -0.000015070 -0.000105014 7 1 -0.000058620 0.000015070 -0.000105014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414194 RMS 0.000143632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209461 RMS 0.000102732 Search for a local minimum. Step number 7 out of a maximum of 31 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 2 3 4 5 6 7 DE= -1.44D-05 DEPred=-1.29D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4623D-02 Trust test= 1.12D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00237 0.05326 0.06243 0.12174 Eigenvalues --- 0.16000 0.17885 0.18631 0.24841 0.25837 Eigenvalues --- 0.31845 0.34813 0.34915 0.68200 0.94340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.19203920D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31838 -0.48393 0.16556 Iteration 1 RMS(Cart)= 0.00079147 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000105 ClnCor: largest displacement from symmetrization is 1.68D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94897 -0.00021 -0.00136 -0.00006 -0.00143 2.94755 R2 3.50912 0.00001 0.00122 -0.00019 0.00103 3.51015 R3 2.05353 -0.00001 -0.00005 -0.00001 -0.00006 2.05347 R4 2.05353 -0.00001 -0.00005 -0.00001 -0.00006 2.05347 R5 2.37276 0.00020 -0.00004 0.00031 0.00027 2.37303 R6 2.33839 0.00017 0.00034 -0.00005 0.00029 2.33868 A1 2.05286 -0.00011 -0.00038 -0.00025 -0.00062 2.05224 A2 1.91615 0.00015 0.00076 0.00054 0.00130 1.91745 A3 1.91615 0.00015 0.00076 0.00054 0.00130 1.91745 A4 1.83057 -0.00007 -0.00091 -0.00019 -0.00110 1.82947 A5 1.83057 -0.00007 -0.00091 -0.00019 -0.00110 1.82947 A6 1.91193 -0.00008 0.00064 -0.00056 0.00008 1.91201 A7 1.89424 0.00011 0.00054 -0.00006 0.00048 1.89472 A8 2.09931 -0.00011 0.00014 -0.00045 -0.00031 2.09901 A9 2.28963 0.00000 -0.00069 0.00051 -0.00018 2.28946 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05142 -0.00005 -0.00087 0.00001 -0.00087 -1.05229 D4 2.09017 -0.00005 -0.00087 0.00001 -0.00087 2.08931 D5 1.05142 0.00005 0.00087 -0.00001 0.00087 1.05229 D6 -2.09017 0.00005 0.00087 -0.00001 0.00087 -2.08931 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-5.909521D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5605 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.8569 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2556 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.2374 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 117.6202 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 109.7874 -DE/DX = 0.0002 ! ! A3 A(2,1,7) 109.7874 -DE/DX = 0.0002 ! ! A4 A(5,1,6) 104.884 -DE/DX = -0.0001 ! ! A5 A(5,1,7) 104.884 -DE/DX = -0.0001 ! ! A6 A(6,1,7) 109.5456 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 108.5319 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 120.2817 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 131.1864 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -60.242 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 119.758 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 60.242 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -119.758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037485 0.000000 0.084781 2 6 0 -0.058687 -0.000000 1.645166 3 8 0 1.126287 0.000000 2.060378 4 8 0 -1.135650 -0.000000 2.254563 5 17 0 -1.670965 -0.000000 -0.798391 6 1 0 0.474981 0.887679 -0.276165 7 1 0 0.474981 -0.887679 -0.276165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560529 0.000000 3 O 2.292891 1.255613 0.000000 4 O 2.431856 1.237422 2.270257 0.000000 5 Cl 1.856946 2.927526 3.999647 3.099531 0.000000 6 H 1.086682 2.182725 2.582945 3.128369 2.380290 7 H 1.086682 2.182725 2.582945 3.128369 2.380290 6 7 6 H 0.000000 7 H 1.775358 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 -0.000000 0.799451 -0.000000 2 6 0 1.079006 -0.327934 0.000000 3 8 0 2.215007 0.206919 0.000000 4 8 0 0.738459 -1.517573 0.000000 5 17 0 -1.783902 0.283756 -0.000000 6 1 0 0.112286 1.416132 0.887679 7 1 0 0.112286 1.416132 -0.887679 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4065500 2.2938655 1.9020332 ********************************************************************** 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') 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') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (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 -- -101.38252 -18.89267 -18.89077 -10.08697 -10.06659 Alpha occ. eigenvalues -- -9.29641 -7.06018 -7.05174 -7.05161 -0.85576 Alpha occ. eigenvalues -- -0.77259 -0.68123 -0.52907 -0.34222 -0.30641 Alpha occ. eigenvalues -- -0.26517 -0.26104 -0.22350 -0.20519 -0.15325 Alpha occ. eigenvalues -- -0.14796 -0.08140 -0.07035 -0.06636 Alpha virt. eigenvalues -- 0.13433 0.13840 0.17918 0.18134 0.19973 Alpha virt. eigenvalues -- 0.21107 0.21153 0.21377 0.21952 0.21965 Alpha virt. eigenvalues -- 0.22831 0.24553 0.26262 0.30728 0.33634 Alpha virt. eigenvalues -- 0.35450 0.37937 0.38037 0.38791 0.41807 Alpha virt. eigenvalues -- 0.43584 0.44336 0.44695 0.48287 0.48753 Alpha virt. eigenvalues -- 0.53185 0.54300 0.56687 0.59474 0.59984 Alpha virt. eigenvalues -- 0.62224 0.63255 0.64532 0.67839 0.69894 Alpha virt. eigenvalues -- 0.70837 0.73795 0.78369 0.80987 0.81270 Alpha virt. eigenvalues -- 0.83213 0.87422 0.91804 0.95312 0.95348 Alpha virt. eigenvalues -- 1.02616 1.06130 1.13646 1.19486 1.22431 Alpha virt. eigenvalues -- 1.22684 1.23619 1.27269 1.30671 1.33965 Alpha virt. eigenvalues -- 1.35916 1.36912 1.38413 1.42239 1.44626 Alpha virt. eigenvalues -- 1.63762 1.72393 1.72873 1.74875 1.77983 Alpha virt. eigenvalues -- 1.84070 1.86823 1.89378 1.98423 2.08741 Alpha virt. eigenvalues -- 2.12788 2.24764 2.26605 2.27641 2.37097 Alpha virt. eigenvalues -- 2.43357 2.46268 2.50736 2.52689 2.54327 Alpha virt. eigenvalues -- 2.57134 2.57957 2.66516 2.66909 2.72951 Alpha virt. eigenvalues -- 2.74858 2.81491 2.88907 2.89936 2.98380 Alpha virt. eigenvalues -- 3.07087 3.19014 3.33692 3.47228 3.52422 Alpha virt. eigenvalues -- 3.55421 3.56378 3.62815 3.63361 3.69474 Alpha virt. eigenvalues -- 3.71598 3.83244 3.98480 4.03624 4.34374 Alpha virt. eigenvalues -- 4.39677 5.24339 5.26127 5.37321 5.41333 Alpha virt. eigenvalues -- 5.94980 6.29232 6.96821 7.02352 7.04819 Alpha virt. eigenvalues -- 7.07724 7.22591 7.32083 7.32927 7.42684 Alpha virt. eigenvalues -- 7.43599 7.52958 9.91071 24.03134 24.29041 Alpha virt. eigenvalues -- 26.03853 26.11750 27.06600 50.16372 50.21665 Alpha virt. eigenvalues -- 215.90557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596934 -0.014946 -0.134981 -0.091048 -0.020679 0.412690 2 C -0.014946 4.834155 0.417102 0.445943 0.089756 -0.028639 3 O -0.134981 0.417102 8.387270 -0.084180 0.034243 -0.002963 4 O -0.091048 0.445943 -0.084180 8.340847 -0.043304 0.000172 5 Cl -0.020679 0.089756 0.034243 -0.043304 17.244460 -0.061776 6 H 0.412690 -0.028639 -0.002963 0.000172 -0.061776 0.601892 7 H 0.412690 -0.028639 -0.002963 0.000172 -0.061776 -0.040598 7 1 C 0.412690 2 C -0.028639 3 O -0.002963 4 O 0.000172 5 Cl -0.061776 6 H -0.040598 7 H 0.601892 Mulliken charges: 1 1 C -0.160659 2 C 0.285268 3 O -0.613528 4 O -0.568602 5 Cl -0.180923 6 H 0.119222 7 H 0.119222 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077785 2 C 0.285268 3 O -0.613528 4 O -0.568602 5 Cl -0.180923 Electronic spatial extent (au): = 588.1139 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8572 Y= 3.2300 Z= -0.0000 Tot= 5.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4292 YY= -45.9685 ZZ= -37.5638 XY= 2.6031 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7754 YY= 1.6854 ZZ= 10.0900 XY= 2.6031 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7044 YYY= 10.0450 ZZZ= -0.0000 XYY= -5.3429 XXY= -5.7954 XXZ= 0.0000 XZZ= 1.1112 YZZ= 0.5785 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -647.5171 YYYY= -207.3488 ZZZZ= -49.8094 XXXY= 42.3100 XXXZ= 0.0000 YYYX= 49.2983 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -135.3329 XXZZ= -103.8826 YYZZ= -38.2269 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.1123 N-N= 2.007161713459D+02 E-N=-2.041779163645D+03 KE= 6.863642407017D+02 Symmetry A' KE= 6.305849136579D+02 Symmetry A" KE= 5.577932704386D+01 B after Tr= -0.032371 -0.000000 0.134622 Rot= 0.999996 0.000000 -0.002811 0.000000 Ang= -0.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.56052936 B2=1.25561301 B3=1.23742245 B4=1.85694589 B5=1.08668186 B6=1.08668186 A1=108.53186506 A2=120.28174907 A3=117.6202394 A4=109.78735983 A5=109.78735983 D1=180. D2=180. D3=-60.2419929 D4=60.2419929 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C2H2Cl1O2(1-)\ESSELMAN\ 16-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2O2Cl(-1) chloroace tate\\-1,1\C,-0.037485057,0.,0.0847805424\C,-0.0586871433,0.,1.6451658 698\O,1.1262867217,0.,2.0603778224\O,-1.1356499634,0.,2.2545634497\Cl, -1.6709647361,0.,-0.7983911252\H,0.4749812022,0.8876790798,-0.27616494 62\H,0.4749812022,-0.8876790798,-0.2761649462\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-688.2438727\RMSD=3.804e-09\RMSF=1.436e-04\Dipole=-0.1 909373,0.,-1.9701207\Quadrupole=-1.8991952,7.5016611,-5.6024659,0.,-5. 0354332,0.\PG=CS [SG(C2Cl1O2),X(H2)]\\@ The archive entry for this job was punched. IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 6 minutes 26.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:19:10 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=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-1704971/385110/Gau-106755.chk" -------------------------- C2H2O2Cl(-1) chloroacetate -------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.037485057,0.,0.0847805424 C,0,-0.0586871433,0.,1.6451658698 O,0,1.1262867217,0.,2.0603778224 O,0,-1.1356499634,0.,2.2545634497 Cl,0,-1.6709647361,0.,-0.7983911252 H,0,0.4749812022,0.8876790798,-0.2761649462 H,0,0.4749812022,-0.8876790798,-0.2761649462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5605 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.8569 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2556 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2374 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 117.6202 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.7874 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.7874 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 104.884 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 104.884 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 109.5456 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5319 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 120.2817 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 131.1864 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -60.242 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 119.758 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 60.242 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -119.758 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 -0.037485 0.000000 0.084781 2 6 0 -0.058687 -0.000000 1.645166 3 8 0 1.126287 0.000000 2.060378 4 8 0 -1.135650 -0.000000 2.254563 5 17 0 -1.670965 -0.000000 -0.798391 6 1 0 0.474981 0.887679 -0.276165 7 1 0 0.474981 -0.887679 -0.276165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560529 0.000000 3 O 2.292891 1.255613 0.000000 4 O 2.431856 1.237422 2.270257 0.000000 5 Cl 1.856946 2.927526 3.999647 3.099531 0.000000 6 H 1.086682 2.182725 2.582945 3.128369 2.380290 7 H 1.086682 2.182725 2.582945 3.128369 2.380290 6 7 6 H 0.000000 7 H 1.775358 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 -0.000000 0.799451 -0.000000 2 6 0 1.079006 -0.327934 0.000000 3 8 0 2.215007 0.206919 0.000000 4 8 0 0.738459 -1.517573 0.000000 5 17 0 -1.783902 0.283756 -0.000000 6 1 0 0.112286 1.416132 0.887679 7 1 0 0.112286 1.416132 -0.887679 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4065500 2.2938655 1.9020332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 200.7161713459 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 155 RedAO= T EigKep= 1.19D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385110/Gau-106755.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') 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') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (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=110492092. 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) = -688.243872694 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 155 NOA= 24 NOB= 24 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.41259327D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=110495485. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.50D-14 4.76D-09 XBig12= 7.34D+01 3.52D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.50D-14 4.76D-09 XBig12= 2.90D+01 1.39D+00. 21 vectors produced by pass 2 Test12= 1.50D-14 4.76D-09 XBig12= 4.84D-01 1.73D-01. 21 vectors produced by pass 3 Test12= 1.50D-14 4.76D-09 XBig12= 6.10D-03 2.05D-02. 21 vectors produced by pass 4 Test12= 1.50D-14 4.76D-09 XBig12= 4.88D-05 1.86D-03. 20 vectors produced by pass 5 Test12= 1.50D-14 4.76D-09 XBig12= 1.25D-07 6.02D-05. 12 vectors produced by pass 6 Test12= 1.50D-14 4.76D-09 XBig12= 1.82D-10 3.10D-06. 4 vectors produced by pass 7 Test12= 1.50D-14 4.76D-09 XBig12= 2.45D-13 1.16D-07. 1 vectors produced by pass 8 Test12= 1.50D-14 4.76D-09 XBig12= 4.91D-16 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 142 with 21 vectors. Isotropic polarizability for W= 0.000000 56.00 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') 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') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (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 -- -101.38252 -18.89267 -18.89077 -10.08697 -10.06659 Alpha occ. eigenvalues -- -9.29641 -7.06018 -7.05174 -7.05161 -0.85576 Alpha occ. eigenvalues -- -0.77259 -0.68123 -0.52907 -0.34222 -0.30641 Alpha occ. eigenvalues -- -0.26517 -0.26104 -0.22350 -0.20519 -0.15325 Alpha occ. eigenvalues -- -0.14796 -0.08140 -0.07035 -0.06636 Alpha virt. eigenvalues -- 0.13433 0.13840 0.17918 0.18134 0.19973 Alpha virt. eigenvalues -- 0.21107 0.21153 0.21377 0.21952 0.21965 Alpha virt. eigenvalues -- 0.22831 0.24553 0.26262 0.30728 0.33634 Alpha virt. eigenvalues -- 0.35450 0.37937 0.38037 0.38791 0.41807 Alpha virt. eigenvalues -- 0.43584 0.44336 0.44695 0.48287 0.48753 Alpha virt. eigenvalues -- 0.53185 0.54300 0.56687 0.59474 0.59984 Alpha virt. eigenvalues -- 0.62224 0.63255 0.64532 0.67839 0.69894 Alpha virt. eigenvalues -- 0.70837 0.73795 0.78369 0.80987 0.81270 Alpha virt. eigenvalues -- 0.83213 0.87422 0.91804 0.95312 0.95348 Alpha virt. eigenvalues -- 1.02616 1.06130 1.13646 1.19486 1.22431 Alpha virt. eigenvalues -- 1.22684 1.23619 1.27269 1.30671 1.33965 Alpha virt. eigenvalues -- 1.35916 1.36912 1.38413 1.42239 1.44626 Alpha virt. eigenvalues -- 1.63762 1.72393 1.72873 1.74875 1.77983 Alpha virt. eigenvalues -- 1.84070 1.86823 1.89378 1.98423 2.08741 Alpha virt. eigenvalues -- 2.12788 2.24764 2.26605 2.27641 2.37097 Alpha virt. eigenvalues -- 2.43357 2.46268 2.50736 2.52689 2.54327 Alpha virt. eigenvalues -- 2.57134 2.57957 2.66516 2.66909 2.72951 Alpha virt. eigenvalues -- 2.74858 2.81491 2.88907 2.89936 2.98380 Alpha virt. eigenvalues -- 3.07087 3.19014 3.33692 3.47228 3.52422 Alpha virt. eigenvalues -- 3.55421 3.56378 3.62815 3.63361 3.69474 Alpha virt. eigenvalues -- 3.71598 3.83244 3.98480 4.03624 4.34374 Alpha virt. eigenvalues -- 4.39677 5.24339 5.26127 5.37321 5.41333 Alpha virt. eigenvalues -- 5.94980 6.29232 6.96821 7.02352 7.04819 Alpha virt. eigenvalues -- 7.07724 7.22591 7.32083 7.32927 7.42684 Alpha virt. eigenvalues -- 7.43599 7.52958 9.91071 24.03134 24.29041 Alpha virt. eigenvalues -- 26.03853 26.11750 27.06600 50.16372 50.21665 Alpha virt. eigenvalues -- 215.90557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596934 -0.014946 -0.134981 -0.091048 -0.020679 0.412690 2 C -0.014946 4.834155 0.417102 0.445943 0.089756 -0.028639 3 O -0.134981 0.417102 8.387270 -0.084180 0.034243 -0.002963 4 O -0.091048 0.445943 -0.084180 8.340848 -0.043304 0.000172 5 Cl -0.020679 0.089756 0.034243 -0.043304 17.244460 -0.061776 6 H 0.412690 -0.028639 -0.002963 0.000172 -0.061776 0.601892 7 H 0.412690 -0.028639 -0.002963 0.000172 -0.061776 -0.040598 7 1 C 0.412690 2 C -0.028639 3 O -0.002963 4 O 0.000172 5 Cl -0.061776 6 H -0.040598 7 H 0.601892 Mulliken charges: 1 1 C -0.160659 2 C 0.285268 3 O -0.613528 4 O -0.568602 5 Cl -0.180923 6 H 0.119222 7 H 0.119222 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077785 2 C 0.285268 3 O -0.613528 4 O -0.568602 5 Cl -0.180923 APT charges: 1 1 C 0.404145 2 C 1.179875 3 O -1.049298 4 O -0.919130 5 Cl -0.534139 6 H -0.040726 7 H -0.040726 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.322693 2 C 1.179875 3 O -1.049298 4 O -0.919130 5 Cl -0.534139 Electronic spatial extent (au): = 588.1139 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8572 Y= 3.2300 Z= 0.0000 Tot= 5.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4292 YY= -45.9685 ZZ= -37.5638 XY= 2.6031 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7754 YY= 1.6854 ZZ= 10.0900 XY= 2.6031 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7044 YYY= 10.0450 ZZZ= 0.0000 XYY= -5.3429 XXY= -5.7954 XXZ= -0.0000 XZZ= 1.1112 YZZ= 0.5785 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -647.5171 YYYY= -207.3488 ZZZZ= -49.8094 XXXY= 42.3100 XXXZ= 0.0000 YYYX= 49.2983 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -135.3329 XXZZ= -103.8826 YYZZ= -38.2269 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 13.1123 N-N= 2.007161713459D+02 E-N=-2.041779163901D+03 KE= 6.863642408273D+02 Symmetry A' KE= 6.305849137354D+02 Symmetry A" KE= 5.577932709188D+01 Exact polarizability: 74.850 -0.230 54.915 -0.000 -0.000 38.223 Approx polarizability: 104.463 9.180 79.133 0.000 -0.000 55.176 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 --- -7.0967 -0.0037 -0.0029 -0.0025 2.6503 5.6958 Low frequencies --- 76.4974 186.3892 384.7221 Diagonal vibrational polarizability: 17.1497557 6.1789991 32.7400453 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 -- 76.4890 186.3892 384.7221 Red. masses -- 3.3234 15.2270 15.9747 Frc consts -- 0.0115 0.3117 1.3931 IR Inten -- 6.9972 0.3079 0.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.30 -0.01 -0.31 -0.00 0.06 0.12 0.00 2 6 -0.00 -0.00 0.02 0.15 -0.22 0.00 0.35 0.14 0.00 3 8 -0.00 0.00 -0.23 -0.03 0.17 -0.00 0.59 -0.34 -0.00 4 8 0.00 -0.00 0.13 0.57 -0.33 -0.00 -0.03 0.28 -0.00 5 17 0.00 0.00 -0.10 -0.30 0.27 0.00 -0.38 -0.07 -0.00 6 1 -0.10 -0.33 0.54 0.05 -0.32 -0.01 -0.22 0.16 0.01 7 1 0.10 0.33 0.54 0.05 -0.32 0.01 -0.22 0.16 -0.01 4 5 6 A" A' A' Frequencies -- 561.2178 636.2317 668.9198 Red. masses -- 2.2513 7.4533 7.1243 Frc consts -- 0.4178 1.7776 1.8782 IR Inten -- 4.6655 96.3832 86.3533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.47 -0.26 -0.00 0.40 0.49 0.00 2 6 -0.00 -0.00 0.27 0.11 -0.07 -0.00 -0.12 -0.07 -0.00 3 8 -0.00 0.00 -0.10 0.01 0.30 0.00 -0.16 -0.05 0.00 4 8 -0.00 -0.00 -0.10 -0.30 0.05 0.00 0.13 -0.14 0.00 5 17 -0.00 -0.00 -0.02 -0.09 -0.03 0.00 -0.10 -0.08 -0.00 6 1 -0.08 0.60 -0.29 0.40 -0.30 0.03 0.29 0.40 0.07 7 1 0.08 -0.60 -0.29 0.40 -0.30 -0.03 0.29 0.40 -0.07 7 8 9 A' A" A" Frequencies -- 864.4161 927.4245 1155.1780 Red. masses -- 8.3520 2.2826 1.1009 Frc consts -- 3.6769 1.1567 0.8656 IR Inten -- 27.0164 4.0959 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.30 0.00 0.00 0.00 -0.20 -0.00 -0.00 -0.02 2 6 -0.33 0.31 -0.00 -0.00 0.00 0.26 0.00 0.00 0.09 3 8 -0.16 -0.26 0.00 -0.00 -0.00 -0.06 0.00 0.00 -0.01 4 8 0.23 0.29 0.00 0.00 -0.00 -0.06 -0.00 0.00 -0.01 5 17 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 6 1 0.30 -0.34 0.01 -0.35 -0.53 0.21 0.69 -0.15 0.02 7 1 0.30 -0.34 -0.01 0.35 0.53 0.21 -0.69 0.15 0.02 10 11 12 A' A' A' Frequencies -- 1233.6231 1335.3951 1428.1231 Red. masses -- 1.1678 12.8860 1.0927 Frc consts -- 1.0470 13.5390 1.3131 IR Inten -- 61.6311 261.2617 21.1392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.00 -0.06 0.03 -0.00 0.00 -0.09 -0.00 2 6 -0.01 0.00 -0.00 0.60 -0.37 -0.00 -0.00 0.01 -0.00 3 8 0.03 0.01 0.00 -0.48 -0.16 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.06 0.41 0.00 -0.00 -0.01 0.00 5 17 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 0.69 -0.10 0.00 0.17 0.08 -0.04 0.11 0.55 -0.42 7 1 0.69 -0.10 -0.00 0.17 0.08 0.04 0.11 0.55 0.42 13 14 15 A' A' A" Frequencies -- 1694.7118 3089.8016 3154.5547 Red. masses -- 12.0916 1.0554 1.1112 Frc consts -- 20.4610 5.9366 6.5149 IR Inten -- 532.4505 22.1531 10.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.01 -0.07 -0.00 0.00 0.00 -0.10 2 6 0.48 0.69 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 8 -0.25 -0.12 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.11 -0.36 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 17 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.11 -0.13 0.09 0.06 0.38 0.59 0.06 0.40 0.57 7 1 0.11 -0.13 -0.09 0.06 0.38 -0.59 -0.06 -0.40 0.57 ------------------- - 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 8 and mass 15.99491 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 92.97433 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 173.423584 786.768539 948.848420 X 0.981502 0.191450 0.000000 Y -0.191450 0.981502 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49944 0.11009 0.09128 Rotational constants (GHZ): 10.40655 2.29387 1.90203 Zero-point vibrational energy 104058.3 (Joules/Mol) 24.87054 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.05 268.17 553.53 807.47 915.40 (Kelvin) 962.43 1243.70 1334.36 1662.04 1774.91 1921.34 2054.75 2438.31 4445.54 4538.70 Zero-point correction= 0.039634 (Hartree/Particle) Thermal correction to Energy= 0.044767 Thermal correction to Enthalpy= 0.045711 Thermal correction to Gibbs Free Energy= 0.010171 Sum of electronic and zero-point Energies= -688.204239 Sum of electronic and thermal Energies= -688.199106 Sum of electronic and thermal Enthalpies= -688.198162 Sum of electronic and thermal Free Energies= -688.233702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 28.092 15.948 74.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.501 Rotational 0.889 2.981 26.362 Vibrational 26.314 9.987 8.937 Vibration 1 0.599 1.965 3.979 Vibration 2 0.632 1.858 2.263 Vibration 3 0.754 1.503 1.021 Vibration 4 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.209747D-04 -4.678304 -10.772193 Total V=0 0.356395D+14 13.551931 31.204475 Vib (Bot) 0.462142D-17 -17.335224 -39.915829 Vib (Bot) 1 0.269389D+01 0.430380 0.990986 Vib (Bot) 2 0.107517D+01 0.031478 0.072482 Vib (Bot) 3 0.468406D+00 -0.329378 -0.758420 Vib (Bot) 4 0.276609D+00 -0.558134 -1.285151 Vib (V=0) 0.785256D+01 0.895011 2.060839 Vib (V=0) 1 0.323990D+01 0.510531 1.175542 Vib (V=0) 2 0.168575D+01 0.226793 0.522209 Vib (V=0) 3 0.118513D+01 0.073766 0.169853 Vib (V=0) 4 0.107141D+01 0.029957 0.068978 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352370D+08 7.546998 17.377606 Rotational 0.128802D+06 5.109922 11.766029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157504 -0.000000000 0.000414198 2 6 -0.000034837 0.000000000 -0.000362271 3 8 0.000176675 -0.000000000 0.000111556 4 8 -0.000171925 -0.000000000 0.000040886 5 17 -0.000010173 -0.000000000 0.000005660 6 1 -0.000058622 -0.000015071 -0.000105014 7 1 -0.000058622 0.000015071 -0.000105014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414198 RMS 0.000143631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209463 RMS 0.000102732 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 --- 0.00160 0.04986 0.06394 0.08154 0.09926 Eigenvalues --- 0.12425 0.14241 0.16761 0.18807 0.22687 Eigenvalues --- 0.31491 0.34242 0.34798 0.56752 0.75574 Angle between quadratic step and forces= 36.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097286 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000075 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94897 -0.00021 0.00000 -0.00155 -0.00155 2.94742 R2 3.50912 0.00001 0.00000 0.00085 0.00085 3.50997 R3 2.05353 -0.00001 0.00000 -0.00001 -0.00001 2.05352 R4 2.05353 -0.00001 0.00000 -0.00001 -0.00001 2.05352 R5 2.37276 0.00020 0.00000 0.00038 0.00038 2.37315 R6 2.33839 0.00017 0.00000 0.00030 0.00030 2.33869 A1 2.05286 -0.00011 0.00000 -0.00082 -0.00082 2.05205 A2 1.91615 0.00015 0.00000 0.00152 0.00152 1.91767 A3 1.91615 0.00015 0.00000 0.00152 0.00152 1.91767 A4 1.83057 -0.00007 0.00000 -0.00111 -0.00111 1.82947 A5 1.83057 -0.00007 0.00000 -0.00111 -0.00111 1.82947 A6 1.91193 -0.00008 0.00000 -0.00021 -0.00022 1.91171 A7 1.89424 0.00011 0.00000 0.00062 0.00062 1.89485 A8 2.09931 -0.00011 0.00000 -0.00037 -0.00037 2.09894 A9 2.28963 0.00000 0.00000 -0.00024 -0.00024 2.28939 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.05142 -0.00005 0.00000 -0.00083 -0.00083 -1.05225 D4 2.09017 -0.00005 0.00000 -0.00083 -0.00083 2.08934 D5 1.05142 0.00005 0.00000 0.00083 0.00083 1.05225 D6 -2.09017 0.00005 0.00000 0.00083 0.00083 -2.08934 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.002162 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-7.239392D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5597 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.8574 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2558 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.2376 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 117.5735 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 109.8746 -DE/DX = 0.0002 ! ! A3 A(2,1,7) 109.8746 -DE/DX = 0.0002 ! ! A4 A(5,1,6) 104.8206 -DE/DX = -0.0001 ! ! A5 A(5,1,7) 104.8206 -DE/DX = -0.0001 ! ! A6 A(6,1,7) 109.5332 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 108.5671 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 120.2604 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 131.1725 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -60.2894 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 119.7106 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 60.2894 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -119.7106 -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 0.197935D+01 0.503101D+01 0.167816D+02 x -0.190937D+00 -0.485313D+00 -0.161883D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.197012D+01 -0.500755D+01 -0.167034D+02 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 0.559960D+02 0.829776D+01 0.923250D+01 aniso 0.317640D+02 0.470694D+01 0.523717D+01 xx 0.648184D+02 0.960510D+01 0.106871D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.382231D+02 0.566408D+01 0.630214D+01 zx 0.997015D+01 0.147742D+01 0.164386D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.649466D+02 0.962410D+01 0.107083D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08596090 -0.00000000 -0.15263164 6 -0.41028494 -0.00000000 -3.08371614 8 1.74285856 -0.00000000 -4.08070430 8 -2.54704650 0.00000000 -4.03361911 17 -2.99739993 0.00000000 1.80630688 1 0.94374092 -1.67747035 0.43285734 1 0.94374092 1.67747035 0.43285734 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.197935D+01 0.503101D+01 0.167816D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.197935D+01 0.503101D+01 0.167816D+02 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 0.559960D+02 0.829776D+01 0.923250D+01 aniso 0.317640D+02 0.470694D+01 0.523717D+01 xx 0.629051D+02 0.932157D+01 0.103716D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.382231D+02 0.566408D+01 0.630214D+01 zx -0.977229D+01 -0.144810D+01 -0.161123D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.668600D+02 0.990763D+01 0.110237D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C2H2Cl1O2(1-)\ESSELMAN\ 16-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C2H2O2Cl(-1) chloroacetate\\-1,1\C,-0.037485057,0. ,0.0847805424\C,-0.0586871433,0.,1.6451658698\O,1.1262867217,0.,2.0603 778224\O,-1.1356499634,0.,2.2545634497\Cl,-1.6709647361,0.,-0.79839112 52\H,0.4749812022,0.8876790798,-0.2761649462\H,0.4749812022,-0.8876790 798,-0.2761649462\\Version=ES64L-G16RevC.01\State=1-A'\HF=-688.2438727 \RMSD=1.105e-09\RMSF=1.436e-04\ZeroPoint=0.0396337\Thermal=0.0447668\E Tot=-688.1991058\HTot=-688.1981617\GTot=-688.2337018\Dipole=-0.190937, 0.,-1.9701206\DipoleDeriv=0.8766184,0.,0.7749213,0.,0.2121441,0.,0.479 8212,0.,0.1236725,1.8609244,0.,-0.3158953,0.,0.0941184,0.,0.1122903,0. ,1.5845816,-1.5832986,0.,-0.2840683,0.,-0.4999612,0.,-0.6080796,0.,-1. 0646355,-1.26428,0.,0.4142694,0.,-0.4612075,0.,0.447897,0.,-1.0319038, -0.7391366,0.,-0.5286551,0.,-0.2827745,0.,-0.3614106,0.,-0.5805071,-0. 0754138,-0.0602087,-0.030286,-0.0693842,-0.0311597,0.0836925,-0.035259 1,0.0243399,-0.0156038,-0.0754138,0.0602087,-0.030286,0.0693842,-0.031 1597,-0.0836925,-0.0352591,-0.0243399,-0.0156038\Polar=64.8184268,0.,3 8.2230843,9.9701525,0.,64.9466315\Quadrupole=-1.8991951,7.5016612,-5.6 024661,0.,-5.0354331,0.\PG=CS [SG(C2Cl1O2),X(H2)]\NImag=0\\0.33376731, 0.,0.55463632,-0.10016585,0.,0.34411223,-0.02794375,0.,0.02248267,0.91 354178,0.,-0.08671436,0.,0.,0.23592932,0.00808322,0.,-0.10476573,-0.07 822198,0.,0.49512953,-0.02464478,0.,-0.03081437,-0.43102110,0.,-0.1371 1859,0.55731952,0.,0.01721866,0.,0.,-0.07762760,0.,0.,0.02924415,-0.02 874108,0.,-0.02763323,-0.14315143,0.,-0.15483878,0.16643263,0.,0.15522 470,-0.02236826,0.,0.01692456,-0.42421139,0.,0.20489031,-0.10662002,0. ,0.02127685,0.54064119,0.,0.02228844,0.,0.,-0.07654072,0.,0.,0.0272243 2,0.,0.,0.02734779,0.03832904,0.,-0.03566424,0.19851983,0.,-0.22709744 ,0.00906484,0.,0.04004472,-0.24819567,0.,0.23490351,-0.06894523,0.,-0. 00863809,-0.02533278,0.,0.00332229,0.00237597,0.,-0.01242092,0.0112379 7,0.,-0.00037161,0.12522926,0.,-0.03211793,0.,0.,-0.00045339,0.,0.,0.0 0211378,0.,0.,0.00056663,0.,0.,0.01977333,-0.01037775,0.,-0.02950515,- 0.02808371,0.,0.00247937,-0.00530671,0.,-0.01412546,0.00256349,0.,-0.0 0063529,0.04665396,0.,0.04362170,-0.09493265,-0.10908057,0.05010554,-0 .00251638,-0.00439405,-0.00047762,0.00129521,0.00189048,-0.00169802,0. 00066025,0.00102041,0.00132679,-0.02228260,-0.01422256,-0.00272464,0.1 0865819,-0.10536445,-0.23765557,0.07609494,-0.00161946,0.00270338,-0.0 0275131,0.00198199,0.00091334,0.00029354,0.00091172,-0.00044323,0.0001 4450,0.00407113,0.00505879,-0.00057557,0.11240269,0.24924613,0.0464362 1,0.08292756,-0.07327194,0.01422731,0.02644547,-0.00545348,-0.00112890 ,-0.00380369,0.00066402,0.00127023,-0.00365285,-0.00577563,-0.01427282 ,-0.00923433,-0.00091758,-0.04207166,-0.08294412,0.08036490,-0.0949326 5,0.10908057,0.05010554,-0.00251638,0.00439405,-0.00047762,0.00129521, -0.00189048,-0.00169802,0.00066025,-0.00102041,0.00132679,-0.02228260, 0.01422256,-0.00272464,0.00911798,-0.01238361,-0.00446038,0.10865819,0 .10536445,-0.23765557,-0.07609494,0.00161946,0.00270338,0.00275131,-0. 00198199,0.00091334,-0.00029354,-0.00091172,-0.00044323,-0.00014450,-0 .00407113,0.00505879,0.00057557,0.01238361,-0.01982284,-0.00973803,-0. 11240269,0.24924613,0.04643621,-0.08292756,-0.07327194,0.01422731,-0.0 2644547,-0.00545348,-0.00112890,0.00380369,0.00066402,0.00127023,0.003 65285,-0.00577563,-0.01427282,0.00923433,-0.00091758,-0.00446038,0.009 73803,0.00438970,-0.04207166,0.08294412,0.08036490\\-0.00015750,0.,-0. 00041420,0.00003484,0.,0.00036227,-0.00017668,0.,-0.00011156,0.0001719 3,0.,-0.00004089,0.00001017,0.,-0.00000566,0.00005862,0.00001507,0.000 10501,0.00005862,-0.00001507,0.00010501\\\@ The archive entry for this job was punched. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 3 minutes 58.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.5 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:19:25 2026.