Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385142/Gau-214622.inp" -scrdir="/scratch/webmo-1704971/385142/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 214623. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-May-2026 ****************************************** ------------------------------- #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; ----------------------------- C2H3O2Cl chloroacetic acid Cs ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.275 B5 1.76 B6 1.09 B7 1.09 A1 120. A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.76 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 120.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 35 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 8 0 1.299038 0.000000 2.290000 4 1 0 1.299038 0.000000 3.340000 5 8 0 -1.104182 0.000000 2.177500 6 17 0 -1.659344 0.000000 -0.586667 7 1 0 0.513831 0.889981 -0.363333 8 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 2.632793 1.500000 0.000000 4 H 3.583727 2.219797 1.050000 0.000000 5 O 2.441460 1.275000 2.405852 2.669621 0.000000 6 Cl 1.760000 2.697431 4.126407 4.916374 2.819365 7 H 1.090000 2.163046 2.906681 3.888868 3.140998 8 H 1.090000 2.163046 2.906681 3.888868 3.140998 6 7 8 6 Cl 0.000000 7 H 2.358948 0.000000 8 H 2.358948 1.779963 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857244 -0.369021 0.000000 2 6 0 -0.000000 0.910327 0.000000 3 8 0 -0.661681 2.256498 0.000000 4 1 0 -0.077196 3.128781 0.000000 5 8 0 1.272160 0.825282 0.000000 6 17 0 0.194679 -1.780070 0.000000 7 1 0 -1.486358 -0.384834 0.889981 8 1 0 -1.486358 -0.384834 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5677174 2.2218517 1.8574079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 161 basis functions, 251 primitive gaussians, 171 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 209.3305682068 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.93D-05 NBF= 112 49 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 112 49 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') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -688.742848429 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0037 ********************************************************************** 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') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56222 -19.18792 -19.14660 -10.35354 -10.27608 Alpha occ. eigenvalues -- -9.47665 -7.24193 -7.23101 -7.23093 -1.07020 Alpha occ. eigenvalues -- -1.00579 -0.88775 -0.74221 -0.61127 -0.53062 Alpha occ. eigenvalues -- -0.50715 -0.48084 -0.44776 -0.41361 -0.40299 Alpha occ. eigenvalues -- -0.33694 -0.32404 -0.31989 -0.29920 Alpha virt. eigenvalues -- -0.05446 -0.03556 0.00165 0.00720 0.04105 Alpha virt. eigenvalues -- 0.05238 0.05711 0.07043 0.07933 0.08261 Alpha virt. eigenvalues -- 0.08542 0.09632 0.11117 0.13910 0.15960 Alpha virt. eigenvalues -- 0.16217 0.16854 0.20246 0.20468 0.20506 Alpha virt. eigenvalues -- 0.24431 0.24791 0.26761 0.27025 0.27551 Alpha virt. eigenvalues -- 0.31559 0.33913 0.36548 0.37016 0.41027 Alpha virt. eigenvalues -- 0.43419 0.43427 0.44062 0.45737 0.47071 Alpha virt. eigenvalues -- 0.48808 0.51453 0.51876 0.54841 0.56173 Alpha virt. eigenvalues -- 0.58671 0.62197 0.65291 0.71244 0.73703 Alpha virt. eigenvalues -- 0.74443 0.78296 0.81944 0.85334 0.94387 Alpha virt. eigenvalues -- 0.97034 1.00633 1.01855 1.06465 1.08877 Alpha virt. eigenvalues -- 1.09322 1.12859 1.14132 1.14533 1.17277 Alpha virt. eigenvalues -- 1.22476 1.24543 1.27105 1.35318 1.40863 Alpha virt. eigenvalues -- 1.43911 1.51419 1.52241 1.57432 1.64783 Alpha virt. eigenvalues -- 1.69247 1.81166 1.82911 1.83389 1.86037 Alpha virt. eigenvalues -- 2.00327 2.01500 2.05237 2.12401 2.19833 Alpha virt. eigenvalues -- 2.24219 2.26623 2.34028 2.35037 2.36867 Alpha virt. eigenvalues -- 2.37056 2.40545 2.45018 2.49396 2.49669 Alpha virt. eigenvalues -- 2.53999 2.57154 2.66585 2.72720 2.79592 Alpha virt. eigenvalues -- 2.79673 2.86828 3.03643 3.09645 3.26119 Alpha virt. eigenvalues -- 3.27199 3.34123 3.35129 3.40998 3.42394 Alpha virt. eigenvalues -- 3.45374 3.52102 3.59949 3.76090 3.80583 Alpha virt. eigenvalues -- 4.13505 4.17454 4.93270 5.01741 5.12171 Alpha virt. eigenvalues -- 5.17109 5.50374 5.83168 6.71470 6.78055 Alpha virt. eigenvalues -- 6.80771 6.89962 6.90299 7.00751 7.06018 Alpha virt. eigenvalues -- 7.19909 7.27390 7.30501 9.76476 23.74971 Alpha virt. eigenvalues -- 23.85449 25.88312 25.97145 26.97516 49.85915 Alpha virt. eigenvalues -- 49.92147 215.75539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200417 0.104994 -0.106604 0.007388 -0.091936 0.196412 2 C 0.104994 4.802127 0.345023 -0.019118 0.480579 0.089563 3 O -0.106604 0.345023 8.034297 0.261035 -0.075892 0.002008 4 H 0.007388 -0.019118 0.261035 0.421349 0.011547 -0.000277 5 O -0.091936 0.480579 -0.075892 0.011547 8.103921 -0.056529 6 Cl 0.196412 0.089563 0.002008 -0.000277 -0.056529 16.848231 7 H 0.410432 -0.047191 0.003597 -0.000225 -0.002452 -0.042925 8 H 0.410432 -0.047191 0.003597 -0.000225 -0.002452 -0.042925 7 8 1 C 0.410432 0.410432 2 C -0.047191 -0.047191 3 O 0.003597 0.003597 4 H -0.000225 -0.000225 5 O -0.002452 -0.002452 6 Cl -0.042925 -0.042925 7 H 0.539643 -0.035478 8 H -0.035478 0.539643 Mulliken charges: 1 1 C -0.131534 2 C 0.291215 3 O -0.467061 4 H 0.318526 5 O -0.366785 6 Cl 0.006441 7 H 0.174599 8 H 0.174599 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217664 2 C 0.291215 3 O -0.148535 5 O -0.366785 6 Cl 0.006441 Electronic spatial extent (au): = 590.8556 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2793 Y= 1.2223 Z= 0.0000 Tot= 2.5863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7210 YY= -31.5311 ZZ= -35.5139 XY= 1.4754 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4656 YY= 3.7242 ZZ= -0.2586 XY= 1.4754 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4242 YYY= 36.4381 ZZZ= 0.0000 XYY= 10.0214 XXY= -7.0123 XXZ= 0.0000 XZZ= -1.0122 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.1012 YYYY= -403.6882 ZZZZ= -42.7696 XXXY= 14.1231 XXXZ= -0.0000 YYYX= 20.1482 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.1461 XXZZ= -29.9731 YYZZ= -101.1893 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.5826 N-N= 2.093305682068D+02 E-N=-2.049191640018D+03 KE= 6.862326700872D+02 Symmetry A' KE= 6.300066520236D+02 Symmetry A" KE= 5.622601806367D+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 0.022954618 -0.000000000 0.022099385 2 6 -0.061144765 0.000000000 0.106753026 3 8 -0.033020864 -0.000000000 -0.009009882 4 1 -0.022953934 -0.000000000 -0.063476188 5 8 0.098791155 -0.000000000 -0.047639823 6 17 -0.005787886 0.000000000 -0.008144020 7 1 0.000580837 -0.001280505 -0.000291249 8 1 0.000580837 0.001280505 -0.000291249 ------------------------------------------------------------------- Cartesian Forces: Max 0.106753026 RMS 0.037644747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109375750 RMS 0.033824887 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00270 0.00369 0.07243 0.07548 Eigenvalues --- 0.16000 0.16000 0.16000 0.22528 0.25000 Eigenvalues --- 0.25000 0.28519 0.29539 0.32377 0.34813 Eigenvalues --- 0.34813 0.39877 0.74643 RFO step: Lambda=-6.22700587D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.10701619 RMS(Int)= 0.00344040 Iteration 2 RMS(Cart)= 0.00304036 RMS(Int)= 0.00004641 Iteration 3 RMS(Cart)= 0.00001476 RMS(Int)= 0.00004555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004555 ClnCor: largest displacement from symmetrization is 4.18D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01337 0.00000 -0.02871 -0.02871 2.88147 R2 3.32592 0.00817 0.00000 0.01704 0.01704 3.34296 R3 2.05980 -0.00067 0.00000 -0.00123 -0.00123 2.05858 R4 2.05980 -0.00067 0.00000 -0.00123 -0.00123 2.05858 R5 2.83459 -0.08472 0.00000 -0.16367 -0.16367 2.67092 R6 2.40940 -0.10938 0.00000 -0.10087 -0.10087 2.30853 R7 1.98421 -0.06348 0.00000 -0.10268 -0.10268 1.88153 A1 1.91063 0.01463 0.00000 0.03951 0.03942 1.95005 A2 1.91063 -0.00197 0.00000 -0.00583 -0.00592 1.90471 A3 1.91063 -0.00197 0.00000 -0.00583 -0.00592 1.90471 A4 1.91063 -0.00449 0.00000 -0.00863 -0.00873 1.90191 A5 1.91063 -0.00449 0.00000 -0.00863 -0.00873 1.90191 A6 1.91063 -0.00170 0.00000 -0.01059 -0.01068 1.89995 A7 2.09440 -0.04192 0.00000 -0.10011 -0.10011 1.99428 A8 2.09440 0.03076 0.00000 0.07347 0.07347 2.16787 A9 2.09440 0.01115 0.00000 0.02664 0.02664 2.12103 A10 2.09440 -0.04554 0.00000 -0.15282 -0.15282 1.94158 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 0.00225 0.00000 0.01005 0.01005 -1.03714 D4 2.09440 0.00225 0.00000 0.01005 0.01005 2.10445 D5 1.04720 -0.00225 0.00000 -0.01005 -0.01005 1.03714 D6 -2.09440 -0.00225 0.00000 -0.01005 -0.01005 -2.10445 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.109376 0.000450 NO RMS Force 0.033825 0.000300 NO Maximum Displacement 0.315773 0.001800 NO RMS Displacement 0.106751 0.001200 NO Predicted change in Energy=-3.193813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006151 0.000000 0.056147 2 6 0 -0.014990 0.000000 1.580810 3 8 0 1.265366 0.000000 2.179443 4 1 0 1.199133 0.000000 3.172900 5 8 0 -1.034680 0.000000 2.253562 6 17 0 -1.627922 0.000000 -0.621516 7 1 0 0.534577 0.886079 -0.293590 8 1 0 0.534577 -0.886079 -0.293590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524810 0.000000 3 O 2.468605 1.413391 0.000000 4 H 3.337267 2.002210 0.995662 0.000000 5 O 2.431452 1.221623 2.301240 2.415596 0.000000 6 Cl 1.769017 2.729797 4.026970 4.731789 2.935644 7 H 1.089351 2.144886 2.726735 3.639138 3.120206 8 H 1.089351 2.144886 2.726735 3.639138 3.120206 6 7 8 6 Cl 0.000000 7 H 2.359888 0.000000 8 H 2.359888 1.772159 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.876375 -0.000000 2 6 0 -0.849183 0.390090 0.000000 3 8 0 -2.242870 0.154907 0.000000 4 1 0 -2.753030 1.009939 0.000000 5 8 0 -0.392586 1.523174 0.000000 6 17 0 1.729633 -0.505173 -0.000000 7 1 0 -0.235992 -1.464471 0.886079 8 1 0 -0.235992 -1.464471 -0.886079 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6709591 2.2735639 1.8964986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 161 basis functions, 251 primitive gaussians, 171 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 212.6468671376 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.74D-05 NBF= 112 49 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 112 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385142/Gau-214623.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.826015 0.000000 -0.000000 -0.563648 Ang= -68.62 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') (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. 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) = -688.777461379 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0031 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 0.014259944 -0.000000000 0.011840826 2 6 -0.015337134 0.000000000 0.049689385 3 8 -0.022758543 0.000000000 -0.010187459 4 1 -0.008637038 0.000000000 -0.025807447 5 8 0.035722684 0.000000000 -0.021344129 6 17 -0.004159772 0.000000000 -0.003254431 7 1 0.000454930 -0.000665090 -0.000468372 8 1 0.000454930 0.000665090 -0.000468372 ------------------------------------------------------------------- Cartesian Forces: Max 0.049689385 RMS 0.016035750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043685871 RMS 0.014888215 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.46D-02 DEPred=-3.19D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0200D-01 Trust test= 1.08D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.06968 0.07606 Eigenvalues --- 0.15992 0.16000 0.16536 0.22598 0.23168 Eigenvalues --- 0.25262 0.28296 0.29322 0.30047 0.34813 Eigenvalues --- 0.34813 0.40078 0.73407 RFO step: Lambda=-1.05125224D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.59671. Iteration 1 RMS(Cart)= 0.06704462 RMS(Int)= 0.00147937 Iteration 2 RMS(Cart)= 0.00159928 RMS(Int)= 0.00003087 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00003080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003080 ClnCor: largest displacement from symmetrization is 3.40D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88147 -0.00750 -0.01713 -0.00836 -0.02549 2.85598 R2 3.34296 0.00509 0.01017 0.00778 0.01795 3.36091 R3 2.05858 -0.00017 -0.00073 0.00057 -0.00017 2.05841 R4 2.05858 -0.00017 -0.00073 0.00057 -0.00017 2.05841 R5 2.67092 -0.04369 -0.09766 -0.03162 -0.12928 2.54164 R6 2.30853 -0.04157 -0.06019 0.00435 -0.05584 2.25270 R7 1.88153 -0.02518 -0.06127 0.00769 -0.05358 1.82795 A1 1.95005 0.00350 0.02352 -0.02545 -0.00198 1.94807 A2 1.90471 -0.00004 -0.00353 0.00877 0.00517 1.90988 A3 1.90471 -0.00004 -0.00353 0.00877 0.00517 1.90988 A4 1.90191 -0.00120 -0.00521 0.00173 -0.00353 1.89838 A5 1.90191 -0.00120 -0.00521 0.00173 -0.00353 1.89838 A6 1.89995 -0.00114 -0.00637 0.00509 -0.00137 1.89858 A7 1.99428 -0.02285 -0.05974 -0.02314 -0.08288 1.91140 A8 2.16787 0.01357 0.04384 -0.00338 0.04047 2.20833 A9 2.12103 0.00928 0.01589 0.02652 0.04242 2.16345 A10 1.94158 -0.01944 -0.09119 0.03188 -0.05931 1.88227 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 -1.03714 0.00071 0.00600 -0.00823 -0.00224 -1.03938 D4 2.10445 0.00071 0.00600 -0.00823 -0.00224 2.10221 D5 1.03714 -0.00071 -0.00600 0.00823 0.00224 1.03938 D6 -2.10445 -0.00071 -0.00600 0.00823 0.00224 -2.10221 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.043686 0.000450 NO RMS Force 0.014888 0.000300 NO Maximum Displacement 0.204815 0.001800 NO RMS Displacement 0.066679 0.001200 NO Predicted change in Energy=-8.522356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022176 0.000000 0.095681 2 6 0 -0.030350 0.000000 1.606089 3 8 0 1.220980 0.000000 2.099180 4 1 0 1.159217 0.000000 3.064517 5 8 0 -1.012341 -0.000000 2.281914 6 17 0 -1.607493 -0.000000 -0.616567 7 1 0 0.555011 0.885575 -0.248324 8 1 0 0.555011 -0.885575 -0.248324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511321 0.000000 3 O 2.334768 1.344978 0.000000 4 H 3.179127 1.882042 0.967310 0.000000 5 O 2.418644 1.192076 2.240784 2.308275 0.000000 6 Cl 1.778516 2.725358 3.921166 4.604895 2.958952 7 H 1.089263 2.136758 2.595868 3.481985 3.105307 8 H 1.089263 2.136758 2.595868 3.481985 3.105307 6 7 8 6 Cl 0.000000 7 H 2.365643 0.000000 8 H 2.365643 1.771149 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.852164 -0.000000 2 6 0 -0.862716 0.388728 -0.000000 3 8 0 -2.160067 0.033979 -0.000000 4 1 0 -2.688874 0.843950 -0.000000 5 8 0 -0.481245 1.518119 0.000000 6 17 0 1.731579 -0.446266 0.000000 7 1 0 -0.220588 -1.446801 0.885575 8 1 0 -0.220588 -1.446801 -0.885575 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6840048 2.3571996 1.9547501 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 161 basis functions, 251 primitive gaussians, 171 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 215.9715268161 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.46D-05 NBF= 112 49 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 112 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385142/Gau-214623.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999804 0.000000 -0.000000 -0.019776 Ang= -2.27 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') (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. 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) = -688.783987638 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0026 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 0.001563364 -0.000000000 -0.000723849 2 6 0.000073213 0.000000000 -0.003775601 3 8 0.008340283 -0.000000000 -0.000992845 4 1 -0.000831919 0.000000000 0.002712488 5 8 -0.007031156 -0.000000000 0.006782872 6 17 -0.002296097 0.000000000 -0.003518998 7 1 0.000091156 -0.000618973 -0.000242033 8 1 0.000091156 0.000618973 -0.000242033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008340283 RMS 0.002956802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009637427 RMS 0.003189383 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.53D-03 DEPred=-8.52D-03 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 8.4853D-01 5.8173D-01 Trust test= 7.66D-01 RLast= 1.94D-01 DXMaxT set to 5.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.06965 0.07552 Eigenvalues --- 0.15981 0.16000 0.17158 0.22416 0.24232 Eigenvalues --- 0.25186 0.28691 0.29268 0.34800 0.34813 Eigenvalues --- 0.35608 0.42493 0.79157 RFO step: Lambda=-5.56959344D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.07938. Iteration 1 RMS(Cart)= 0.02021119 RMS(Int)= 0.00020682 Iteration 2 RMS(Cart)= 0.00023151 RMS(Int)= 0.00002682 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002682 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85598 0.00470 0.00202 0.01234 0.01436 2.87035 R2 3.36091 0.00351 -0.00142 0.01295 0.01153 3.37244 R3 2.05841 -0.00038 0.00001 -0.00105 -0.00104 2.05737 R4 2.05841 -0.00038 0.00001 -0.00105 -0.00104 2.05737 R5 2.54164 0.00762 0.01026 0.00727 0.01753 2.55917 R6 2.25270 0.00964 0.00443 0.00655 0.01098 2.26368 R7 1.82795 0.00276 0.00425 0.00025 0.00450 1.83245 A1 1.94807 0.00574 0.00016 0.02611 0.02621 1.97428 A2 1.90988 -0.00061 -0.00041 -0.00259 -0.00305 1.90683 A3 1.90988 -0.00061 -0.00041 -0.00259 -0.00305 1.90683 A4 1.89838 -0.00195 0.00028 -0.00554 -0.00532 1.89306 A5 1.89838 -0.00195 0.00028 -0.00554 -0.00532 1.89306 A6 1.89858 -0.00077 0.00011 -0.01073 -0.01066 1.88792 A7 1.91140 -0.00236 0.00658 -0.01874 -0.01216 1.89925 A8 2.20833 0.00298 -0.00321 0.01646 0.01325 2.22158 A9 2.16345 -0.00063 -0.00337 0.00228 -0.00109 2.16236 A10 1.88227 -0.00120 0.00471 -0.01830 -0.01359 1.86868 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 -1.03938 0.00084 0.00018 0.00809 0.00828 -1.03111 D4 2.10221 0.00084 0.00018 0.00809 0.00828 2.11049 D5 1.03938 -0.00084 -0.00018 -0.00809 -0.00828 1.03111 D6 -2.10221 -0.00084 -0.00018 -0.00809 -0.00828 -2.11049 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009637 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.076033 0.001800 NO RMS Displacement 0.020294 0.001200 NO Predicted change in Energy=-3.319495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013030 0.000000 0.097459 2 6 0 -0.036908 0.000000 1.615560 3 8 0 1.229900 0.000000 2.094318 4 1 0 1.168413 0.000000 3.062058 5 8 0 -1.013298 -0.000000 2.309529 6 17 0 -1.604359 -0.000000 -0.656802 7 1 0 0.552716 0.881736 -0.243978 8 1 0 0.552716 -0.881736 -0.243978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518922 0.000000 3 O 2.338422 1.354257 0.000000 4 H 3.181785 1.882858 0.969692 0.000000 5 O 2.438566 1.197886 2.253499 2.307849 0.000000 6 Cl 1.784617 2.760531 3.949897 4.638770 3.024644 7 H 1.088714 2.140794 2.589144 3.476553 3.122540 8 H 1.088714 2.140794 2.589144 3.476553 3.122540 6 7 8 6 Cl 0.000000 7 H 2.366612 0.000000 8 H 2.366612 1.763472 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.837777 0.000000 2 6 0 -0.867358 0.409145 -0.000000 3 8 0 -2.169129 0.035777 -0.000000 4 1 0 -2.698269 0.848373 -0.000000 5 8 0 -0.499375 1.549109 -0.000000 6 17 0 1.747507 -0.475734 0.000000 7 1 0 -0.228588 -1.434089 0.881736 8 1 0 -0.228588 -1.434089 -0.881736 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5365677 2.3074469 1.9153956 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 161 basis functions, 251 primitive gaussians, 171 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.4329694444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.71D-05 NBF= 112 49 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 112 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385142/Gau-214623.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 0.000000 0.002965 Ang= 0.34 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') (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. 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) = -688.784282060 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000879991 -0.000000000 0.000926962 2 6 -0.002928423 0.000000000 -0.000926619 3 8 0.000212104 -0.000000000 -0.000223985 4 1 0.000143352 0.000000000 0.000748582 5 8 0.002246852 0.000000000 -0.001044692 6 17 -0.000214883 0.000000000 0.000158077 7 1 -0.000169497 0.000131523 0.000180838 8 1 -0.000169497 -0.000131523 0.000180838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928423 RMS 0.000868724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436606 RMS 0.000635754 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.94D-04 DEPred=-3.32D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 9.7835D-01 1.4846D-01 Trust test= 8.87D-01 RLast= 4.95D-02 DXMaxT set to 5.82D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.06766 0.07695 Eigenvalues --- 0.16000 0.16041 0.17131 0.21369 0.23827 Eigenvalues --- 0.24956 0.29101 0.30040 0.34801 0.34813 Eigenvalues --- 0.36149 0.42371 0.86422 RFO step: Lambda=-1.63292374D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08308. Iteration 1 RMS(Cart)= 0.00166531 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 5.40D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87035 -0.00144 -0.00119 -0.00304 -0.00424 2.86611 R2 3.37244 0.00013 -0.00096 0.00160 0.00064 3.37308 R3 2.05737 -0.00003 0.00009 -0.00020 -0.00011 2.05726 R4 2.05737 -0.00003 0.00009 -0.00020 -0.00011 2.05726 R5 2.55917 0.00052 -0.00146 0.00342 0.00196 2.56113 R6 2.26368 -0.00244 -0.00091 -0.00180 -0.00271 2.26097 R7 1.83245 0.00074 -0.00037 0.00220 0.00182 1.83427 A1 1.97428 -0.00056 -0.00218 0.00009 -0.00208 1.97219 A2 1.90683 -0.00009 0.00025 -0.00079 -0.00053 1.90630 A3 1.90683 -0.00009 0.00025 -0.00079 -0.00053 1.90630 A4 1.89306 0.00022 0.00044 -0.00022 0.00023 1.89328 A5 1.89306 0.00022 0.00044 -0.00022 0.00023 1.89328 A6 1.88792 0.00034 0.00089 0.00204 0.00293 1.89085 A7 1.89925 0.00005 0.00101 -0.00099 0.00002 1.89926 A8 2.22158 0.00048 -0.00110 0.00310 0.00200 2.22359 A9 2.16236 -0.00053 0.00009 -0.00211 -0.00202 2.16034 A10 1.86868 0.00035 0.00113 0.00076 0.00189 1.87057 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 -1.03111 -0.00015 -0.00069 -0.00078 -0.00146 -1.03257 D4 2.11049 -0.00015 -0.00069 -0.00078 -0.00146 2.10902 D5 1.03111 0.00015 0.00069 0.00078 0.00146 1.03257 D6 -2.11049 0.00015 0.00069 0.00078 0.00146 -2.10902 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002437 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.004127 0.001800 NO RMS Displacement 0.001666 0.001200 NO Predicted change in Energy=-1.044971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013740 -0.000000 0.097571 2 6 0 -0.037766 0.000000 1.613376 3 8 0 1.229484 -0.000000 2.093894 4 1 0 1.168703 -0.000000 3.062645 5 8 0 -1.012349 0.000000 2.307411 6 17 0 -1.604710 0.000000 -0.655217 7 1 0 0.552555 0.882623 -0.242757 8 1 0 0.552555 -0.882623 -0.242757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516680 0.000000 3 O 2.337379 1.355293 0.000000 4 H 3.182075 1.885722 0.970656 0.000000 5 O 2.436441 1.196451 2.251978 2.308108 0.000000 6 Cl 1.784956 2.757142 3.948451 4.638353 3.021267 7 H 1.088654 2.138395 2.587894 3.476254 3.119503 8 H 1.088654 2.138395 2.587894 3.476254 3.119503 6 7 8 6 Cl 0.000000 7 H 2.367052 0.000000 8 H 2.367052 1.765246 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.838098 0.000000 2 6 0 -0.865791 0.407183 0.000000 3 8 0 -2.168650 0.033851 0.000000 4 1 0 -2.699653 0.846383 0.000000 5 8 0 -0.500267 1.546432 -0.000000 6 17 0 1.747166 -0.472751 -0.000000 7 1 0 -0.228045 -1.433195 0.882623 8 1 0 -0.228045 -1.433195 -0.882623 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5531858 2.3101835 1.9178763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 161 basis functions, 251 primitive gaussians, 171 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.5373918241 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.65D-05 NBF= 112 49 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 112 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385142/Gau-214623.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000568 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') 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') (A") (A') (A') (A') (A') (A') 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) = -688.784293475 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 0.000475128 -0.000000000 0.000250782 2 6 -0.000530550 -0.000000000 -0.000208754 3 8 0.000280429 -0.000000000 0.000247006 4 1 -0.000051238 0.000000000 -0.000310029 5 8 0.000085999 -0.000000000 0.000037413 6 17 -0.000135644 -0.000000000 -0.000014774 7 1 -0.000062062 0.000008787 -0.000000822 8 1 -0.000062062 -0.000008787 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530550 RMS 0.000192285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306185 RMS 0.000115748 Search for a local minimum. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.14D-05 DEPred=-1.04D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-03 DXNew= 9.7835D-01 2.4507D-02 Trust test= 1.09D+00 RLast= 8.17D-03 DXMaxT set to 5.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00268 0.00369 0.06789 0.07362 Eigenvalues --- 0.15989 0.16000 0.17235 0.19869 0.22409 Eigenvalues --- 0.25428 0.27627 0.29135 0.34797 0.34813 Eigenvalues --- 0.36274 0.46791 0.88056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.52705827D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22020 -0.22020 Iteration 1 RMS(Cart)= 0.00060105 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 3.98D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86611 -0.00023 -0.00093 -0.00012 -0.00105 2.86506 R2 3.37308 0.00013 0.00014 0.00051 0.00065 3.37373 R3 2.05726 -0.00002 -0.00002 -0.00007 -0.00009 2.05717 R4 2.05726 -0.00002 -0.00002 -0.00007 -0.00009 2.05717 R5 2.56113 0.00019 0.00043 0.00053 0.00096 2.56209 R6 2.26097 -0.00005 -0.00060 0.00042 -0.00017 2.26079 R7 1.83427 -0.00031 0.00040 -0.00105 -0.00065 1.83362 A1 1.97219 -0.00013 -0.00046 -0.00030 -0.00076 1.97143 A2 1.90630 0.00004 -0.00012 0.00037 0.00026 1.90655 A3 1.90630 0.00004 -0.00012 0.00037 0.00026 1.90655 A4 1.89328 0.00001 0.00005 -0.00032 -0.00027 1.89301 A5 1.89328 0.00001 0.00005 -0.00032 -0.00027 1.89301 A6 1.89085 0.00004 0.00065 0.00021 0.00086 1.89171 A7 1.89926 -0.00021 0.00000 -0.00106 -0.00106 1.89820 A8 2.22359 0.00020 0.00044 0.00068 0.00112 2.22471 A9 2.16034 0.00002 -0.00044 0.00038 -0.00006 2.16028 A10 1.87057 -0.00013 0.00042 -0.00112 -0.00071 1.86986 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 -1.03257 -0.00005 -0.00032 -0.00035 -0.00067 -1.03324 D4 2.10902 -0.00005 -0.00032 -0.00035 -0.00067 2.10836 D5 1.03257 0.00005 0.00032 0.00035 0.00067 1.03324 D6 -2.10902 0.00005 0.00032 0.00035 0.00067 -2.10836 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-7.635559D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5167 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.785 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3553 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.1965 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9707 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 112.9984 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 109.2227 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.2227 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4771 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.4771 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.3379 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8197 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 127.4021 -DE/DX = 0.0002 ! ! A9 A(3,2,5) 123.7782 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.1757 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.1618 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 120.8382 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.1618 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.8382 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013740 -0.000000 0.097571 2 6 0 -0.037766 0.000000 1.613376 3 8 0 1.229484 -0.000000 2.093894 4 1 0 1.168703 -0.000000 3.062645 5 8 0 -1.012349 0.000000 2.307411 6 17 0 -1.604710 0.000000 -0.655217 7 1 0 0.552555 0.882623 -0.242757 8 1 0 0.552555 -0.882623 -0.242757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516680 0.000000 3 O 2.337379 1.355293 0.000000 4 H 3.182075 1.885722 0.970656 0.000000 5 O 2.436441 1.196451 2.251978 2.308108 0.000000 6 Cl 1.784956 2.757142 3.948451 4.638353 3.021267 7 H 1.088654 2.138395 2.587894 3.476254 3.119503 8 H 1.088654 2.138395 2.587894 3.476254 3.119503 6 7 8 6 Cl 0.000000 7 H 2.367052 0.000000 8 H 2.367052 1.765246 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.838098 0.000000 2 6 0 -0.865791 0.407183 -0.000000 3 8 0 -2.168650 0.033851 -0.000000 4 1 0 -2.699653 0.846383 -0.000000 5 8 0 -0.500267 1.546432 -0.000000 6 17 0 1.747166 -0.472751 0.000000 7 1 0 -0.228045 -1.433195 0.882623 8 1 0 -0.228045 -1.433195 -0.882623 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5531858 2.3101835 1.9178763 ********************************************************************** 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') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55656 -19.19746 -19.14073 -10.33382 -10.26090 Alpha occ. eigenvalues -- -9.47059 -7.23565 -7.22509 -7.22509 -1.13857 Alpha occ. eigenvalues -- -1.05183 -0.87790 -0.75046 -0.62845 -0.53066 Alpha occ. eigenvalues -- -0.51353 -0.51098 -0.44065 -0.43806 -0.43093 Alpha occ. eigenvalues -- -0.35455 -0.31971 -0.31491 -0.31019 Alpha virt. eigenvalues -- -0.02412 -0.02079 0.00341 0.01401 0.04341 Alpha virt. eigenvalues -- 0.05368 0.06132 0.07577 0.07622 0.08608 Alpha virt. eigenvalues -- 0.09732 0.10607 0.11666 0.15631 0.16319 Alpha virt. eigenvalues -- 0.16518 0.19476 0.20536 0.20542 0.20920 Alpha virt. eigenvalues -- 0.25447 0.26404 0.26936 0.28329 0.29057 Alpha virt. eigenvalues -- 0.31295 0.33935 0.36885 0.39256 0.42324 Alpha virt. eigenvalues -- 0.43910 0.44735 0.46040 0.46897 0.48385 Alpha virt. eigenvalues -- 0.51458 0.52440 0.52668 0.54604 0.56839 Alpha virt. eigenvalues -- 0.60355 0.62361 0.65930 0.71947 0.74133 Alpha virt. eigenvalues -- 0.74931 0.76545 0.82523 0.85354 0.96354 Alpha virt. eigenvalues -- 0.96410 0.97971 0.99897 1.04391 1.07222 Alpha virt. eigenvalues -- 1.10343 1.11078 1.15704 1.15936 1.16934 Alpha virt. eigenvalues -- 1.22561 1.24600 1.28910 1.41112 1.46650 Alpha virt. eigenvalues -- 1.50163 1.54441 1.54738 1.58025 1.67255 Alpha virt. eigenvalues -- 1.74170 1.85391 1.88018 1.93024 1.94097 Alpha virt. eigenvalues -- 2.04557 2.09281 2.09845 2.19969 2.21322 Alpha virt. eigenvalues -- 2.25833 2.34338 2.34446 2.37045 2.37594 Alpha virt. eigenvalues -- 2.39763 2.41024 2.49083 2.49832 2.52972 Alpha virt. eigenvalues -- 2.59202 2.62787 2.70330 2.74067 2.81120 Alpha virt. eigenvalues -- 2.83535 2.90923 3.05359 3.14030 3.29757 Alpha virt. eigenvalues -- 3.31318 3.32529 3.38903 3.44346 3.45416 Alpha virt. eigenvalues -- 3.49053 3.55463 3.61774 3.74889 3.85506 Alpha virt. eigenvalues -- 4.15553 4.26792 4.93395 5.03227 5.17072 Alpha virt. eigenvalues -- 5.41053 5.73360 6.07805 6.73118 6.78144 Alpha virt. eigenvalues -- 6.82408 6.93021 6.96736 7.06207 7.10621 Alpha virt. eigenvalues -- 7.18798 7.26089 7.32352 9.75807 23.86997 Alpha virt. eigenvalues -- 24.00919 25.88606 25.97184 26.96923 49.89408 Alpha virt. eigenvalues -- 49.97508 215.74974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139260 0.130389 -0.126776 0.006722 -0.045013 0.200796 2 C 0.130389 4.858581 0.329377 -0.017715 0.423419 0.085141 3 O -0.126776 0.329377 8.003797 0.264227 -0.096438 0.003922 4 H 0.006722 -0.017715 0.264227 0.419982 0.028272 -0.000330 5 O -0.045013 0.423419 -0.096438 0.028272 8.116528 -0.033054 6 Cl 0.200796 0.085141 0.003922 -0.000330 -0.033054 16.842971 7 H 0.418331 -0.050610 0.004175 -0.000508 -0.003538 -0.041893 8 H 0.418331 -0.050610 0.004175 -0.000508 -0.003538 -0.041893 7 8 1 C 0.418331 0.418331 2 C -0.050610 -0.050610 3 O 0.004175 0.004175 4 H -0.000508 -0.000508 5 O -0.003538 -0.003538 6 Cl -0.041893 -0.041893 7 H 0.540461 -0.035876 8 H -0.035876 0.540461 Mulliken charges: 1 1 C -0.142040 2 C 0.292028 3 O -0.386459 4 H 0.299858 5 O -0.386639 6 Cl -0.015661 7 H 0.169457 8 H 0.169457 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196873 2 C 0.292028 3 O -0.086601 5 O -0.386639 6 Cl -0.015661 Electronic spatial extent (au): = 571.8402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3869 Y= -1.5863 Z= 0.0000 Tot= 2.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3993 YY= -38.1016 ZZ= -35.0795 XY= -2.3924 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1275 YY= -2.5748 ZZ= 0.4473 XY= -2.3924 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7660 YYY= -5.5137 ZZZ= -0.0000 XYY= -4.7087 XXY= 15.8287 XXZ= -0.0000 XZZ= -2.6273 YZZ= -0.1224 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.3658 YYYY= -191.8662 ZZZZ= -41.8633 XXXY= 20.2582 XXXZ= -0.0000 YYYX= 57.2492 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -105.2835 XXZZ= -90.5157 YYZZ= -34.8028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.2780 N-N= 2.145373918241D+02 E-N=-2.059922380439D+03 KE= 6.869017589464D+02 Symmetry A' KE= 6.305989728363D+02 Symmetry A" KE= 5.630278611003D+01 B after Tr= -0.034770 0.000000 0.028442 Rot= 1.000000 -0.000000 0.000363 -0.000000 Ang= 0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,1,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.51667956 B2=1.35529322 B3=0.97065552 B4=1.19645126 B5=1.78495625 B6=1.0886544 B7=1.0886544 A1=108.81970922 A2=107.17567397 A3=127.40209479 A4=112.99843506 A5=109.22271665 A6=109.22271665 D1=180. D2=180. D3=180. D4=-59.16179025 D5=59.16179025 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H3Cl1O2\ESSELMAN\17-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H3O2Cl chloroacetic acid Cs\\0,1\C,0.0137395652,0.,0.0975714805\C,-0.0377657989,0.,1.613376246 1\O,1.2294840829,0.,2.0938941297\H,1.1687029389,0.,3.0626447625\O,-1.0 123486485,0.,2.30741075\Cl,-1.6047096991,0.,-0.6552171989\H,0.55255466 14,0.8826230202,-0.242756752\H,0.5525546614,-0.8826230202,-0.242756752 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-688.7842935\RMSD=7.523e-09\R MSF=1.923e-04\Dipole=1.1258572,0.,0.061935\Quadrupole=-1.375643,0.3325 511,1.0430919,0.,2.1810073,0.\PG=CS [SG(C2H1Cl1O2),X(H2)]\\@ The archive entry for this job was punched. The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 2 minutes 57.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 58.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 07:12:07 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-1704971/385142/Gau-214623.chk" ----------------------------- C2H3O2Cl chloroacetic acid Cs ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0137395652,0.,0.0975714805 C,0,-0.0377657989,0.,1.6133762461 O,0,1.2294840829,0.,2.0938941297 H,0,1.1687029389,0.,3.0626447625 O,0,-1.0123486485,0.,2.30741075 Cl,0,-1.6047096991,0.,-0.6552171989 H,0,0.5525546614,0.8826230202,-0.242756752 H,0,0.5525546614,-0.8826230202,-0.242756752 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5167 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.785 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3553 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1965 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9707 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.9984 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.2227 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.2227 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.4771 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.4771 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.3379 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8197 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 127.4021 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 123.7782 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.1757 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -59.1618 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 120.8382 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 59.1618 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -120.8382 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013740 -0.000000 0.097571 2 6 0 -0.037766 0.000000 1.613376 3 8 0 1.229484 -0.000000 2.093894 4 1 0 1.168703 -0.000000 3.062645 5 8 0 -1.012349 0.000000 2.307411 6 17 0 -1.604710 0.000000 -0.655217 7 1 0 0.552555 0.882623 -0.242757 8 1 0 0.552555 -0.882623 -0.242757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516680 0.000000 3 O 2.337379 1.355293 0.000000 4 H 3.182075 1.885722 0.970656 0.000000 5 O 2.436441 1.196451 2.251978 2.308108 0.000000 6 Cl 1.784956 2.757142 3.948451 4.638353 3.021267 7 H 1.088654 2.138395 2.587894 3.476254 3.119503 8 H 1.088654 2.138395 2.587894 3.476254 3.119503 6 7 8 6 Cl 0.000000 7 H 2.367052 0.000000 8 H 2.367052 1.765246 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.838098 -0.000000 2 6 0 -0.865791 0.407183 -0.000000 3 8 0 -2.168650 0.033851 -0.000000 4 1 0 -2.699653 0.846383 -0.000000 5 8 0 -0.500267 1.546432 -0.000000 6 17 0 1.747166 -0.472751 0.000000 7 1 0 -0.228045 -1.433195 0.882623 8 1 0 -0.228045 -1.433195 -0.882623 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5531858 2.3101835 1.9178763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 161 basis functions, 251 primitive gaussians, 171 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.5373918241 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.65D-05 NBF= 112 49 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 112 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385142/Gau-214623.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') (A") (A') (A') (A') (A') (A') 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) = -688.784293475 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 161 NOA= 24 NOB= 24 NVA= 137 NVB= 137 **** Warning!!: The largest alpha MO coefficient is 0.34467750D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.37D-14 4.17D-09 XBig12= 3.93D+01 2.62D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.37D-14 4.17D-09 XBig12= 8.10D+00 6.69D-01. 24 vectors produced by pass 2 Test12= 1.37D-14 4.17D-09 XBig12= 2.48D-01 9.47D-02. 24 vectors produced by pass 3 Test12= 1.37D-14 4.17D-09 XBig12= 1.44D-03 9.31D-03. 24 vectors produced by pass 4 Test12= 1.37D-14 4.17D-09 XBig12= 5.74D-06 3.56D-04. 22 vectors produced by pass 5 Test12= 1.37D-14 4.17D-09 XBig12= 1.15D-08 1.72D-05. 8 vectors produced by pass 6 Test12= 1.37D-14 4.17D-09 XBig12= 1.63D-11 6.64D-07. 2 vectors produced by pass 7 Test12= 1.37D-14 4.17D-09 XBig12= 2.16D-14 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 44.29 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') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55656 -19.19746 -19.14073 -10.33382 -10.26090 Alpha occ. eigenvalues -- -9.47059 -7.23565 -7.22509 -7.22509 -1.13857 Alpha occ. eigenvalues -- -1.05183 -0.87790 -0.75046 -0.62845 -0.53066 Alpha occ. eigenvalues -- -0.51353 -0.51098 -0.44065 -0.43806 -0.43093 Alpha occ. eigenvalues -- -0.35455 -0.31971 -0.31491 -0.31019 Alpha virt. eigenvalues -- -0.02412 -0.02079 0.00341 0.01401 0.04341 Alpha virt. eigenvalues -- 0.05368 0.06132 0.07577 0.07622 0.08608 Alpha virt. eigenvalues -- 0.09732 0.10607 0.11666 0.15631 0.16319 Alpha virt. eigenvalues -- 0.16518 0.19476 0.20536 0.20542 0.20920 Alpha virt. eigenvalues -- 0.25447 0.26404 0.26936 0.28329 0.29057 Alpha virt. eigenvalues -- 0.31295 0.33935 0.36885 0.39256 0.42324 Alpha virt. eigenvalues -- 0.43910 0.44735 0.46040 0.46897 0.48385 Alpha virt. eigenvalues -- 0.51458 0.52440 0.52668 0.54604 0.56839 Alpha virt. eigenvalues -- 0.60355 0.62361 0.65930 0.71947 0.74133 Alpha virt. eigenvalues -- 0.74931 0.76545 0.82523 0.85354 0.96354 Alpha virt. eigenvalues -- 0.96410 0.97971 0.99897 1.04391 1.07222 Alpha virt. eigenvalues -- 1.10343 1.11078 1.15704 1.15936 1.16934 Alpha virt. eigenvalues -- 1.22561 1.24600 1.28910 1.41112 1.46650 Alpha virt. eigenvalues -- 1.50163 1.54441 1.54738 1.58025 1.67255 Alpha virt. eigenvalues -- 1.74170 1.85391 1.88018 1.93024 1.94097 Alpha virt. eigenvalues -- 2.04557 2.09281 2.09845 2.19969 2.21322 Alpha virt. eigenvalues -- 2.25833 2.34338 2.34446 2.37045 2.37594 Alpha virt. eigenvalues -- 2.39763 2.41024 2.49083 2.49832 2.52972 Alpha virt. eigenvalues -- 2.59202 2.62787 2.70330 2.74067 2.81120 Alpha virt. eigenvalues -- 2.83535 2.90923 3.05359 3.14030 3.29757 Alpha virt. eigenvalues -- 3.31318 3.32529 3.38903 3.44346 3.45416 Alpha virt. eigenvalues -- 3.49053 3.55463 3.61774 3.74889 3.85506 Alpha virt. eigenvalues -- 4.15553 4.26792 4.93395 5.03227 5.17072 Alpha virt. eigenvalues -- 5.41053 5.73360 6.07805 6.73118 6.78144 Alpha virt. eigenvalues -- 6.82408 6.93021 6.96736 7.06207 7.10621 Alpha virt. eigenvalues -- 7.18798 7.26089 7.32352 9.75807 23.86997 Alpha virt. eigenvalues -- 24.00919 25.88606 25.97184 26.96923 49.89408 Alpha virt. eigenvalues -- 49.97508 215.74974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139260 0.130389 -0.126776 0.006722 -0.045013 0.200796 2 C 0.130389 4.858581 0.329377 -0.017715 0.423419 0.085141 3 O -0.126776 0.329377 8.003797 0.264227 -0.096438 0.003922 4 H 0.006722 -0.017715 0.264227 0.419982 0.028272 -0.000330 5 O -0.045013 0.423419 -0.096438 0.028272 8.116529 -0.033054 6 Cl 0.200796 0.085141 0.003922 -0.000330 -0.033054 16.842971 7 H 0.418331 -0.050610 0.004175 -0.000508 -0.003538 -0.041893 8 H 0.418331 -0.050610 0.004175 -0.000508 -0.003538 -0.041893 7 8 1 C 0.418331 0.418331 2 C -0.050610 -0.050610 3 O 0.004175 0.004175 4 H -0.000508 -0.000508 5 O -0.003538 -0.003538 6 Cl -0.041893 -0.041893 7 H 0.540461 -0.035876 8 H -0.035876 0.540461 Mulliken charges: 1 1 C -0.142041 2 C 0.292028 3 O -0.386459 4 H 0.299858 5 O -0.386639 6 Cl -0.015660 7 H 0.169457 8 H 0.169457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196873 2 C 0.292028 3 O -0.086601 5 O -0.386639 6 Cl -0.015660 APT charges: 1 1 C 0.213806 2 C 1.120071 3 O -0.738208 4 H 0.294023 5 O -0.703838 6 Cl -0.221535 7 H 0.017841 8 H 0.017841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.249487 2 C 1.120071 3 O -0.444185 5 O -0.703838 6 Cl -0.221535 Electronic spatial extent (au): = 571.8402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3869 Y= -1.5863 Z= 0.0000 Tot= 2.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3993 YY= -38.1016 ZZ= -35.0795 XY= -2.3924 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1275 YY= -2.5748 ZZ= 0.4473 XY= -2.3924 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7660 YYY= -5.5137 ZZZ= -0.0000 XYY= -4.7087 XXY= 15.8287 XXZ= -0.0000 XZZ= -2.6273 YZZ= -0.1224 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.3657 YYYY= -191.8662 ZZZZ= -41.8633 XXXY= 20.2582 XXXZ= -0.0000 YYYX= 57.2492 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.2835 XXZZ= -90.5157 YYZZ= -34.8028 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 18.2780 N-N= 2.145373918241D+02 E-N=-2.059922377060D+03 KE= 6.869017570186D+02 Symmetry A' KE= 6.305989713489D+02 Symmetry A" KE= 5.630278566973D+01 Exact polarizability: 56.288 -0.440 44.314 -0.000 -0.000 32.259 Approx polarizability: 76.250 7.020 66.994 -0.000 -0.000 47.670 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 --- -9.1323 0.0036 0.0039 0.0044 3.3703 8.0478 Low frequencies --- 52.8508 212.9476 396.5093 Diagonal vibrational polarizability: 13.5793808 3.1373230 26.7716685 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 -- 52.8415 212.9476 396.5093 Red. masses -- 3.3004 11.9779 9.5503 Frc consts -- 0.0054 0.3200 0.8847 IR Inten -- 1.7530 0.4555 2.9246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 -0.06 -0.29 0.00 0.05 -0.06 0.00 2 6 -0.00 0.00 0.05 0.06 -0.24 0.00 -0.24 -0.14 0.00 3 8 -0.00 0.00 -0.22 -0.04 0.17 -0.00 -0.41 0.32 -0.00 4 1 -0.00 0.00 -0.28 0.23 0.35 -0.00 0.04 0.62 -0.00 5 8 -0.00 0.00 0.14 0.45 -0.36 0.00 -0.12 -0.18 -0.00 6 17 0.00 -0.00 -0.10 -0.20 0.28 -0.00 0.29 -0.01 0.00 7 1 0.14 0.29 0.52 0.04 -0.31 0.01 0.22 -0.12 0.00 8 1 -0.14 -0.29 0.52 0.04 -0.31 -0.01 0.22 -0.12 -0.00 4 5 6 A" A' A" Frequencies -- 501.1320 611.9469 639.4117 Red. masses -- 1.4985 4.9866 1.4976 Frc consts -- 0.2217 1.1002 0.3608 IR Inten -- 31.1657 41.6082 95.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.12 0.26 -0.00 -0.00 -0.00 0.06 2 6 -0.00 -0.00 -0.20 -0.15 0.10 -0.00 0.00 0.00 0.14 3 8 -0.00 0.00 0.01 -0.19 -0.20 0.00 0.00 -0.00 -0.10 4 1 0.00 0.00 0.78 -0.60 -0.47 -0.00 -0.00 -0.00 0.88 5 8 0.00 -0.00 0.06 0.31 -0.06 0.00 0.00 0.00 -0.07 6 17 0.00 -0.00 0.01 0.06 -0.01 0.00 0.00 0.00 -0.01 7 1 -0.02 0.36 0.21 -0.10 0.24 -0.01 0.02 -0.28 -0.13 8 1 0.02 -0.36 0.21 -0.10 0.24 0.01 -0.02 0.28 -0.13 7 8 9 A' A' A" Frequencies -- 781.1907 885.8339 939.1819 Red. masses -- 5.7507 4.0344 2.0021 Frc consts -- 2.0677 1.8652 1.0405 IR Inten -- 61.3571 6.9186 7.6736 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.41 -0.00 0.33 -0.20 -0.00 -0.00 0.00 -0.20 2 6 0.01 -0.15 0.00 -0.02 0.14 0.00 -0.00 -0.00 0.21 3 8 -0.03 0.04 -0.00 -0.18 -0.03 -0.00 0.00 0.00 -0.03 4 1 0.36 0.30 0.00 -0.45 -0.21 0.00 0.00 0.00 0.01 5 8 -0.03 -0.17 -0.00 0.07 0.16 -0.00 -0.00 -0.00 -0.05 6 17 -0.13 -0.06 0.00 -0.07 -0.02 0.00 0.00 0.00 0.02 7 1 0.30 0.33 -0.07 0.44 -0.26 -0.01 0.43 0.47 0.23 8 1 0.30 0.33 0.07 0.44 -0.26 0.01 -0.43 -0.47 0.23 10 11 12 A' A" A' Frequencies -- 1126.2387 1200.0727 1282.5038 Red. masses -- 2.7624 1.1195 1.2799 Frc consts -- 2.0644 0.9500 1.2404 IR Inten -- 325.5795 0.0010 1.3144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 0.00 0.03 -0.10 0.03 0.00 2 6 0.27 -0.04 0.00 0.00 -0.00 -0.09 -0.05 0.01 0.00 3 8 -0.21 -0.11 -0.00 -0.00 -0.00 0.01 -0.00 -0.06 -0.00 4 1 0.58 0.43 0.00 0.00 0.00 -0.00 0.54 0.31 0.00 5 8 0.01 0.08 -0.00 0.00 0.00 0.02 0.03 0.05 -0.00 6 17 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 7 1 -0.39 0.14 0.01 0.65 -0.27 -0.01 0.52 -0.16 0.02 8 1 -0.39 0.14 -0.01 -0.65 0.27 -0.01 0.52 -0.16 -0.02 13 14 15 A' A' A' Frequencies -- 1365.1607 1451.9649 1836.4160 Red. masses -- 2.0478 1.0972 10.2387 Frc consts -- 2.2485 1.3628 20.3441 IR Inten -- 23.4796 24.0292 281.4355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.00 -0.00 -0.08 0.00 0.02 -0.05 0.00 2 6 0.25 -0.05 0.00 -0.03 0.01 0.00 0.16 0.71 -0.00 3 8 -0.05 0.05 -0.00 0.01 -0.00 -0.00 -0.02 -0.05 0.00 4 1 -0.58 -0.32 0.00 0.06 0.03 0.00 0.38 0.23 -0.00 5 8 -0.05 -0.03 -0.00 0.00 -0.01 -0.00 -0.13 -0.45 0.00 6 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.48 -0.01 0.09 0.13 0.54 0.43 0.06 -0.13 -0.06 8 1 0.48 -0.01 -0.09 0.13 0.54 -0.43 0.06 -0.13 0.06 16 17 18 A' A" A' Frequencies -- 3085.5277 3134.9823 3746.7577 Red. masses -- 1.0573 1.1069 1.0644 Frc consts -- 5.9308 6.4097 8.8036 IR Inten -- 10.1097 0.0578 85.2423 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.05 -0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.57 0.82 -0.00 5 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.13 -0.38 0.58 -0.13 -0.39 0.57 -0.00 -0.00 0.00 8 1 -0.13 -0.38 -0.58 0.13 0.39 0.57 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 93.98216 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 171.013875 781.211199 941.010227 X 0.955033 0.296499 0.000000 Y -0.296499 0.955033 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50647 0.11087 0.09204 Rotational constants (GHZ): 10.55319 2.31018 1.91788 Zero-point vibrational energy 139069.6 (Joules/Mol) 33.23843 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.03 306.38 570.49 721.02 880.46 (Kelvin) 919.97 1123.96 1274.52 1351.27 1620.41 1726.64 1845.24 1964.16 2089.05 2642.19 4439.39 4510.54 5390.75 Zero-point correction= 0.052969 (Hartree/Particle) Thermal correction to Energy= 0.058255 Thermal correction to Enthalpy= 0.059199 Thermal correction to Gibbs Free Energy= 0.023234 Sum of electronic and zero-point Energies= -688.731325 Sum of electronic and thermal Energies= -688.726039 Sum of electronic and thermal Enthalpies= -688.725095 Sum of electronic and thermal Free Energies= -688.761060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.555 16.941 75.695 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.533 Rotational 0.889 2.981 26.333 Vibrational 34.778 10.979 9.828 Vibration 1 0.596 1.976 4.708 Vibration 2 0.644 1.821 2.018 Vibration 3 0.763 1.478 0.976 Vibration 4 0.857 1.248 0.655 Vibration 5 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.205680D-10 -10.686808 -24.607284 Total V=0 0.475480D+14 13.677132 31.492760 Vib (Bot) 0.452509D-23 -23.344372 -53.752404 Vib (Bot) 1 0.391102D+01 0.592290 1.363798 Vib (Bot) 2 0.931591D+00 -0.030775 -0.070862 Vib (Bot) 3 0.450659D+00 -0.346152 -0.797045 Vib (Bot) 4 0.327634D+00 -0.484612 -1.115860 Vib (Bot) 5 0.241004D+00 -0.617975 -1.422940 Vib (V=0) 0.104609D+02 1.019567 2.347641 Vib (V=0) 1 0.444285D+01 0.647662 1.491296 Vib (V=0) 2 0.155729D+01 0.192369 0.442947 Vib (V=0) 3 0.117312D+01 0.069343 0.159669 Vib (V=0) 4 0.109778D+01 0.040516 0.093292 Vib (V=0) 5 0.105505D+01 0.023274 0.053590 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358115D+08 7.554022 17.393778 Rotational 0.126924D+06 5.103543 11.751341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475030 0.000000000 0.000250766 2 6 -0.000530398 -0.000000000 -0.000208733 3 8 0.000280373 0.000000000 0.000246989 4 1 -0.000051240 0.000000000 -0.000310027 5 8 0.000085942 -0.000000000 0.000037444 6 17 -0.000135666 0.000000000 -0.000014781 7 1 -0.000062021 0.000008820 -0.000000829 8 1 -0.000062021 -0.000008820 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530398 RMS 0.000192250 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000306181 RMS 0.000115734 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 --- 0.00082 0.01833 0.04748 0.05631 0.07103 Eigenvalues --- 0.12522 0.13615 0.14894 0.18730 0.20724 Eigenvalues --- 0.24500 0.24650 0.33229 0.34036 0.34757 Eigenvalues --- 0.39231 0.51012 0.89835 Angle between quadratic step and forces= 35.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050726 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.20D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86611 -0.00023 0.00000 -0.00090 -0.00090 2.86520 R2 3.37308 0.00013 0.00000 0.00113 0.00113 3.37420 R3 2.05726 -0.00002 0.00000 -0.00014 -0.00014 2.05712 R4 2.05726 -0.00002 0.00000 -0.00014 -0.00014 2.05712 R5 2.56113 0.00019 0.00000 0.00095 0.00095 2.56208 R6 2.26097 -0.00005 0.00000 -0.00019 -0.00019 2.26077 R7 1.83427 -0.00031 0.00000 -0.00059 -0.00059 1.83369 A1 1.97219 -0.00013 0.00000 -0.00074 -0.00074 1.97146 A2 1.90630 0.00004 0.00000 0.00042 0.00042 1.90671 A3 1.90630 0.00004 0.00000 0.00042 0.00042 1.90671 A4 1.89328 0.00001 0.00000 -0.00048 -0.00048 1.89280 A5 1.89328 0.00001 0.00000 -0.00048 -0.00048 1.89280 A6 1.89085 0.00004 0.00000 0.00093 0.00093 1.89179 A7 1.89926 -0.00021 0.00000 -0.00100 -0.00100 1.89826 A8 2.22359 0.00020 0.00000 0.00122 0.00122 2.22481 A9 2.16034 0.00002 0.00000 -0.00022 -0.00022 2.16012 A10 1.87057 -0.00013 0.00000 -0.00073 -0.00073 1.86984 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 -1.03257 -0.00005 0.00000 -0.00081 -0.00081 -1.03338 D4 2.10902 -0.00005 0.00000 -0.00081 -0.00081 2.10822 D5 1.03257 0.00005 0.00000 0.00081 0.00081 1.03338 D6 -2.10902 0.00005 0.00000 0.00081 0.00081 -2.10822 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001337 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-7.874288D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5167 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.785 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3553 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.1965 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9707 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 112.9984 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 109.2227 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.2227 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4771 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.4771 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.3379 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8197 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 127.4021 -DE/DX = 0.0002 ! ! A9 A(3,2,5) 123.7782 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.1757 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.1618 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 120.8382 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.1618 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.8382 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112756D+01 0.286597D+01 0.955984D+01 x 0.112586D+01 0.286164D+01 0.954541D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.619340D-01 0.157421D+00 0.525098D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.442871D+02 0.656267D+01 0.730195D+01 aniso 0.208243D+02 0.308585D+01 0.343347D+01 xx 0.515784D+02 0.764313D+01 0.850413D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.322585D+02 0.478022D+01 0.531872D+01 zx 0.586567D+01 0.869202D+00 0.967118D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.490242D+02 0.726464D+01 0.808300D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.18267888 -0.00000000 0.03605254 6 -3.04815656 0.00000000 0.09620594 8 -3.82329492 0.00000000 2.53722268 1 -5.65751357 0.00000000 2.52309074 8 -4.45887147 0.00000000 -1.67066902 17 1.06974618 -0.00000000 -3.09589410 1 0.51540530 1.66791578 1.01740297 1 0.51540530 -1.66791578 1.01740297 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112756D+01 0.286597D+01 0.955984D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112756D+01 0.286597D+01 0.955984D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.442871D+02 0.656267D+01 0.730195D+01 aniso 0.208243D+02 0.308585D+01 0.343347D+01 xx 0.483885D+02 0.717044D+01 0.797819D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.322585D+02 0.478022D+01 0.531872D+01 zx -0.569019D+01 -0.843199D+00 -0.938186D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.522141D+02 0.773733D+01 0.860894D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H3Cl1O2\ESSELMAN\17-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H3O2Cl chloroacetic acid Cs\\0,1\C,0.0137395652,0.,0 .0975714805\C,-0.0377657989,0.,1.6133762461\O,1.2294840829,0.,2.093894 1297\H,1.1687029389,0.,3.0626447625\O,-1.0123486485,0.,2.30741075\Cl,- 1.6047096991,0.,-0.6552171989\H,0.5525546614,0.8826230202,-0.242756752 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3,-0.00008594,0.,-0.00003744,0.00013567,0.,0.00001478,0.00006202,-0.00 000882,0.00000083,0.00006202,0.00000882,0.00000083\\\@ The archive entry for this job was punched. CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 3 minutes 18.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 19.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 07:15:27 2026.