Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/484827/Gau-20377.inp" -scrdir="/scratch/webmo-13362/484827/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20378. 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 16-May-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C2H4Cl2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 Cl 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 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 1.76 B3 1.76 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 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) 1.09 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) 1.76 estimate D2E/DX2 ! ! R6 R(2,4) 1.76 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 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) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) -180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0 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= 38 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 17 0 1.659344 0.000000 2.126667 4 17 0 -0.829672 1.437034 2.126667 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -1.027662 0.000000 -0.363333 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 Cl 2.697431 1.760000 0.000000 4 Cl 2.697431 1.760000 2.874068 0.000000 5 H 2.163046 1.090000 2.358948 2.358948 0.000000 6 H 1.090000 2.163046 3.663345 2.881730 2.488748 7 H 1.090000 2.163046 2.881730 2.881730 3.059760 8 H 1.090000 2.163046 2.881730 3.663345 2.488748 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H4Cl2 Framework group CS[SG(C2H2),X(H2Cl2)] Deg. of freedom 11 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 -1.031072 1.394878 0.000000 2 6 0 0.226333 0.505759 0.000000 3 17 0 0.226333 -0.510378 1.437034 4 17 0 0.226333 -0.510378 -1.437034 5 1 0 1.116314 1.135071 0.000000 6 1 0 -1.031072 2.024190 -0.889981 7 1 0 -1.921053 0.765566 0.000000 8 1 0 -1.031072 2.024190 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4575736 3.2992207 2.3275924 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.9768853272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.42D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=6441644. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -999.013502338 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55031-101.55031 -10.31176 -10.20648 -9.46801 Alpha occ. eigenvalues -- -9.46801 -7.23212 -7.23209 -7.22195 -7.22194 Alpha occ. eigenvalues -- -7.22173 -7.22173 -0.91827 -0.82699 -0.74618 Alpha occ. eigenvalues -- -0.62042 -0.50016 -0.47334 -0.44191 -0.40199 Alpha occ. eigenvalues -- -0.40132 -0.33151 -0.32156 -0.30377 -0.30228 Alpha virt. eigenvalues -- 0.00460 0.04038 0.09406 0.12772 0.15542 Alpha virt. eigenvalues -- 0.16179 0.16745 0.34603 0.38121 0.41514 Alpha virt. eigenvalues -- 0.43094 0.43805 0.46064 0.46681 0.49126 Alpha virt. eigenvalues -- 0.50837 0.54131 0.58712 0.58820 0.63130 Alpha virt. eigenvalues -- 0.67964 0.82030 0.84942 0.84953 0.86422 Alpha virt. eigenvalues -- 0.86967 0.87541 0.89380 0.90527 0.94563 Alpha virt. eigenvalues -- 0.98658 0.99365 1.02463 1.07885 1.14269 Alpha virt. eigenvalues -- 1.22481 1.47775 1.52594 1.60764 1.87293 Alpha virt. eigenvalues -- 1.97189 1.97203 2.18615 2.19703 2.27132 Alpha virt. eigenvalues -- 2.28393 2.54483 4.03793 4.24296 4.28045 Alpha virt. eigenvalues -- 4.37819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.172994 0.332662 -0.069385 -0.069385 -0.044463 0.364601 2 C 0.332662 5.242979 0.231432 0.231432 0.369311 -0.028191 3 Cl -0.069385 0.231432 16.974845 -0.080093 -0.049859 0.005518 4 Cl -0.069385 0.231432 -0.080093 16.974845 -0.049859 -0.000908 5 H -0.044463 0.369311 -0.049859 -0.049859 0.542781 -0.001871 6 H 0.364601 -0.028191 0.005518 -0.000908 -0.001871 0.537478 7 H 0.381836 -0.038137 -0.000055 -0.000055 0.004783 -0.024919 8 H 0.364601 -0.028191 -0.000908 0.005518 -0.001871 -0.027217 7 8 1 C 0.381836 0.364601 2 C -0.038137 -0.028191 3 Cl -0.000055 -0.000908 4 Cl -0.000055 0.005518 5 H 0.004783 -0.001871 6 H -0.024919 -0.027217 7 H 0.513786 -0.024919 8 H -0.024919 0.537478 Mulliken charges: 1 1 C -0.433461 2 C -0.313296 3 Cl -0.011495 4 Cl -0.011495 5 H 0.231048 6 H 0.175509 7 H 0.187679 8 H 0.175509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105237 2 C -0.082248 3 Cl -0.011495 4 Cl -0.011495 Electronic spatial extent (au): = 511.3002 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2866 Y= 2.0697 Z= -0.0000 Tot= 2.0894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3611 YY= -36.4426 ZZ= -40.3068 XY= 0.2828 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6757 YY= 1.5942 ZZ= -2.2699 XY= 0.2828 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8485 YYY= -0.6483 ZZZ= -0.0000 XYY= 0.4581 XXY= 0.7175 XXZ= -0.0000 XZZ= -0.3169 YZZ= -2.8274 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.0913 YYYY= -186.1231 ZZZZ= -350.3319 XXXY= 40.9760 XXXZ= -0.0000 YYYX= 38.2409 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -49.9362 XXZZ= -81.2909 YYZZ= -83.7331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.4819 N-N= 2.109768853272D+02 E-N=-2.791024004529D+03 KE= 9.955481453063D+02 Symmetry A' KE= 5.328285053437D+02 Symmetry A" KE= 4.627196399626D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060392 0.000104601 0.009672801 2 6 -0.004707706 -0.008153987 -0.028684304 3 17 0.018663031 -0.005815506 0.008891389 4 17 -0.014367891 0.013254906 0.008891389 5 1 0.001032800 0.001788862 0.005907203 6 1 -0.002398526 -0.000060602 -0.001399275 7 1 0.000571121 0.000989210 -0.001879928 8 1 0.001146781 -0.002107485 -0.001399275 ------------------------------------------------------------------- Cartesian Forces: Max 0.028684304 RMS 0.009098576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020559321 RMS 0.006414498 Search for a local minimum. Step number 1 out of a maximum of 38 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 0.05720 0.05720 0.06082 0.07530 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.23463 Eigenvalues --- 0.24168 0.28519 0.29539 0.29539 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-5.28805684D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03982838 RMS(Int)= 0.00113632 Iteration 2 RMS(Cart)= 0.00096316 RMS(Int)= 0.00058808 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00058807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058807 ClnCor: largest displacement from symmetrization is 1.10D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00499 0.00000 -0.01719 -0.01719 2.89299 R2 2.05980 0.00273 0.00000 0.00772 0.00772 2.06752 R3 2.05980 0.00170 0.00000 0.00482 0.00482 2.06462 R4 2.05980 0.00273 0.00000 0.00772 0.00772 2.06752 R5 3.32592 0.02056 0.00000 0.06838 0.06838 3.39429 R6 3.32592 0.02056 0.00000 0.06838 0.06838 3.39429 R7 2.05980 0.00002 0.00000 0.00006 0.00006 2.05986 A1 1.91063 0.00031 0.00000 0.00136 0.00134 1.91198 A2 1.91063 0.00189 0.00000 0.01244 0.01241 1.92304 A3 1.91063 0.00031 0.00000 0.00136 0.00134 1.91198 A4 1.91063 -0.00097 0.00000 -0.00490 -0.00492 1.90571 A5 1.91063 -0.00056 0.00000 -0.00535 -0.00535 1.90529 A6 1.91063 -0.00097 0.00000 -0.00490 -0.00492 1.90571 A7 1.91063 0.00419 0.00000 0.03022 0.02905 1.93968 A8 1.91063 0.00419 0.00000 0.03022 0.02905 1.93968 A9 1.91063 0.00526 0.00000 0.01740 0.01755 1.92819 A10 1.91063 0.00162 0.00000 0.04331 0.04113 1.95177 A11 1.91063 -0.00763 0.00000 -0.06057 -0.06043 1.85021 A12 1.91063 -0.00763 0.00000 -0.06057 -0.06043 1.85021 D1 3.14159 -0.00371 0.00000 -0.04747 -0.04808 3.09352 D2 -1.04720 0.00341 0.00000 0.04258 0.04317 -1.00403 D3 1.04720 -0.00015 0.00000 -0.00245 -0.00245 1.04475 D4 -1.04720 -0.00356 0.00000 -0.04503 -0.04562 -1.09282 D5 1.04720 0.00356 0.00000 0.04503 0.04562 1.09282 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 1.04720 -0.00341 0.00000 -0.04258 -0.04317 1.00403 D8 3.14159 0.00371 0.00000 0.04747 0.04808 -3.09352 D9 -1.04720 0.00015 0.00000 0.00245 0.00245 -1.04475 Item Value Threshold Converged? Maximum Force 0.020559 0.000450 NO RMS Force 0.006414 0.000300 NO Maximum Displacement 0.106686 0.001800 NO RMS Displacement 0.039917 0.001200 NO Predicted change in Energy=-2.773115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001808 0.003131 -0.009597 2 6 0 0.012404 0.021484 1.521158 3 17 0 1.690461 -0.047224 2.158086 4 17 0 -0.886128 1.440370 2.158086 5 1 0 -0.495486 -0.858208 1.916585 6 1 0 -1.031719 -0.003743 -0.368477 7 1 0 0.511884 0.886609 -0.400696 8 1 0 0.512618 -0.895366 -0.368477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530902 0.000000 3 Cl 2.748260 1.796183 0.000000 4 Cl 2.748260 1.796183 2.975188 0.000000 5 H 2.167806 1.090033 2.344010 2.344010 0.000000 6 H 1.094084 2.159062 3.714253 2.913791 2.497832 7 H 1.092551 2.165974 2.967903 2.967903 3.070663 8 H 1.094084 2.159062 2.913791 3.714253 2.497832 6 7 8 6 H 0.000000 7 H 1.782267 0.000000 8 H 1.783247 1.782267 0.000000 Stoichiometry C2H4Cl2 Framework group CS[SG(C2H2),X(H2Cl2)] Deg. of freedom 11 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 -0.963145 1.467029 -0.000000 2 6 0 0.208831 0.482077 -0.000000 3 17 0 0.208831 -0.524570 1.487594 4 17 0 0.208831 -0.524570 -1.487594 5 1 0 1.157748 1.018480 -0.000000 6 1 0 -0.910320 2.098881 -0.891624 7 1 0 -1.911477 0.924502 0.000000 8 1 0 -0.910320 2.098881 0.891624 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3609951 3.1025953 2.2040011 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 206.9655215446 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.53D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/484827/Gau-20378.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999649 -0.000000 0.000000 0.026483 Ang= 3.04 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6441644. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -999.016180067 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0036 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 0.001535183 0.002659015 0.006274930 2 6 -0.004916777 -0.008516108 -0.010163925 3 17 0.002932138 0.001315915 0.001277519 4 17 -0.000326453 0.003197263 0.001277519 5 1 0.000688990 0.001193366 0.001746258 6 1 -0.000035880 0.000122292 0.000272462 7 1 -0.000001048 -0.000001815 -0.000957224 8 1 0.000123848 0.000030073 0.000272462 ------------------------------------------------------------------- Cartesian Forces: Max 0.010163925 RMS 0.003408163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005906911 RMS 0.001754168 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.68D-03 DEPred=-2.77D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4940D-01 Trust test= 9.66D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05630 0.05695 0.05994 0.09106 Eigenvalues --- 0.13936 0.16000 0.16000 0.16077 0.23452 Eigenvalues --- 0.23969 0.24411 0.29539 0.30438 0.34788 Eigenvalues --- 0.34813 0.34813 0.34918 RFO step: Lambda=-5.51100213D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.05512. Iteration 1 RMS(Cart)= 0.00933319 RMS(Int)= 0.00015991 Iteration 2 RMS(Cart)= 0.00017079 RMS(Int)= 0.00007677 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007677 ClnCor: largest displacement from symmetrization is 6.01D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89299 -0.00591 -0.00095 -0.02290 -0.02384 2.86914 R2 2.06752 -0.00006 0.00043 0.00035 0.00077 2.06829 R3 2.06462 0.00034 0.00027 0.00135 0.00162 2.06624 R4 2.06752 -0.00006 0.00043 0.00035 0.00077 2.06829 R5 3.39429 0.00314 0.00377 0.01577 0.01954 3.41383 R6 3.39429 0.00314 0.00377 0.01577 0.01954 3.41383 R7 2.05986 -0.00065 0.00000 -0.00196 -0.00195 2.05791 A1 1.91198 -0.00056 0.00007 -0.00405 -0.00398 1.90799 A2 1.92304 0.00148 0.00068 0.01147 0.01216 1.93520 A3 1.91198 -0.00056 0.00007 -0.00405 -0.00398 1.90799 A4 1.90571 -0.00036 -0.00027 -0.00180 -0.00207 1.90364 A5 1.90529 0.00037 -0.00029 0.00016 -0.00015 1.90513 A6 1.90571 -0.00036 -0.00027 -0.00180 -0.00207 1.90364 A7 1.93968 -0.00048 0.00160 -0.00633 -0.00492 1.93476 A8 1.93968 -0.00048 0.00160 -0.00633 -0.00492 1.93476 A9 1.92819 0.00376 0.00097 0.03374 0.03461 1.96280 A10 1.95177 -0.00145 0.00227 -0.01845 -0.01643 1.93534 A11 1.85021 -0.00061 -0.00333 -0.00041 -0.00383 1.84638 A12 1.85021 -0.00061 -0.00333 -0.00041 -0.00383 1.84638 D1 3.09352 0.00119 -0.00265 0.01440 0.01171 3.10523 D2 -1.00403 -0.00143 0.00238 -0.01915 -0.01672 -1.02075 D3 1.04475 -0.00012 -0.00014 -0.00238 -0.00251 1.04224 D4 -1.09282 0.00131 -0.00251 0.01677 0.01422 -1.07860 D5 1.09282 -0.00131 0.00251 -0.01677 -0.01422 1.07860 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00403 0.00143 -0.00238 0.01915 0.01672 1.02075 D8 -3.09352 -0.00119 0.00265 -0.01440 -0.01171 -3.10523 D9 -1.04475 0.00012 0.00014 0.00238 0.00251 -1.04224 Item Value Threshold Converged? Maximum Force 0.005907 0.000450 NO RMS Force 0.001754 0.000300 NO Maximum Displacement 0.025417 0.001800 NO RMS Displacement 0.009272 0.001200 NO Predicted change in Energy=-2.831623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003037 0.005261 -0.006699 2 6 0 0.004638 0.008034 1.511582 3 17 0 1.692663 -0.043801 2.152994 4 17 0 -0.884264 1.443989 2.152994 5 1 0 -0.498118 -0.862767 1.929745 6 1 0 -1.030188 -0.000521 -0.367706 7 1 0 0.513430 0.889287 -0.398536 8 1 0 0.514643 -0.892430 -0.367706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518284 0.000000 3 Cl 2.742538 1.806523 0.000000 4 Cl 2.742538 1.806523 2.975579 0.000000 5 H 2.180469 1.088999 2.349483 2.349483 0.000000 6 H 1.094493 2.145382 3.710757 2.908923 2.510946 7 H 1.093407 2.164261 2.961679 2.961679 3.084447 8 H 1.094493 2.145382 2.908923 3.710757 2.510946 6 7 8 6 H 0.000000 7 H 1.781984 0.000000 8 H 1.783818 1.781984 0.000000 Stoichiometry C2H4Cl2 Framework group CS[SG(C2H2),X(H2Cl2)] Deg. of freedom 11 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 -0.971295 1.453403 -0.000000 2 6 0 0.210750 0.500536 0.000000 3 17 0 0.210750 -0.524162 1.487789 4 17 0 0.210750 -0.524162 -1.487789 5 1 0 1.166263 1.022947 0.000000 6 1 0 -0.926322 2.086168 -0.891909 7 1 0 -1.915836 0.902603 -0.000000 8 1 0 -0.926322 2.086168 0.891909 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3668172 3.0981715 2.2061351 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 206.8166599301 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.44D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/484827/Gau-20378.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.000000 -0.000000 -0.003498 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6441644. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -999.016494330 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0036 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 -0.000030891 -0.000053505 0.001252724 2 6 -0.000612101 -0.001060189 -0.001524726 3 17 0.000523579 0.000370852 0.000385683 4 17 0.000059377 0.000638859 0.000385683 5 1 0.000196297 0.000339997 -0.000174859 6 1 0.000184261 -0.000041975 -0.000345316 7 1 -0.000192042 -0.000332626 0.000366127 8 1 -0.000128482 0.000138588 -0.000345316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524726 RMS 0.000551272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927371 RMS 0.000379198 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.14D-04 DEPred=-2.83D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 8.4853D-01 1.9728D-01 Trust test= 1.11D+00 RLast= 6.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05565 0.05764 0.05788 0.08469 Eigenvalues --- 0.13715 0.16000 0.16002 0.17011 0.21887 Eigenvalues --- 0.23277 0.24607 0.29539 0.30422 0.34784 Eigenvalues --- 0.34813 0.34894 0.34986 RFO step: Lambda=-1.93350789D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.12548. Iteration 1 RMS(Cart)= 0.00329135 RMS(Int)= 0.00001270 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 ClnCor: largest displacement from symmetrization is 1.27D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86914 -0.00093 -0.00299 -0.00183 -0.00482 2.86432 R2 2.06829 -0.00006 0.00010 -0.00012 -0.00002 2.06827 R3 2.06624 -0.00049 0.00020 -0.00164 -0.00143 2.06481 R4 2.06829 -0.00006 0.00010 -0.00012 -0.00002 2.06827 R5 3.41383 0.00062 0.00245 0.00185 0.00430 3.41813 R6 3.41383 0.00062 0.00245 0.00185 0.00430 3.41813 R7 2.05791 -0.00043 -0.00025 -0.00121 -0.00145 2.05646 A1 1.90799 0.00055 -0.00050 0.00449 0.00398 1.91198 A2 1.93520 -0.00051 0.00153 -0.00497 -0.00344 1.93176 A3 1.90799 0.00055 -0.00050 0.00449 0.00398 1.91198 A4 1.90364 -0.00008 -0.00026 -0.00103 -0.00129 1.90235 A5 1.90513 -0.00043 -0.00002 -0.00196 -0.00200 1.90313 A6 1.90364 -0.00008 -0.00026 -0.00103 -0.00129 1.90235 A7 1.93476 0.00027 -0.00062 0.00113 0.00050 1.93526 A8 1.93476 0.00027 -0.00062 0.00113 0.00050 1.93526 A9 1.96280 0.00001 0.00434 -0.00104 0.00329 1.96609 A10 1.93534 -0.00066 -0.00206 -0.00350 -0.00558 1.92975 A11 1.84638 0.00003 -0.00048 0.00108 0.00058 1.84696 A12 1.84638 0.00003 -0.00048 0.00108 0.00058 1.84696 D1 3.10523 0.00030 0.00147 0.00294 0.00442 3.10965 D2 -1.02075 -0.00016 -0.00210 0.00005 -0.00204 -1.02279 D3 1.04224 0.00007 -0.00031 0.00150 0.00119 1.04343 D4 -1.07860 0.00023 0.00178 0.00145 0.00323 -1.07537 D5 1.07860 -0.00023 -0.00178 -0.00145 -0.00323 1.07537 D6 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D7 1.02075 0.00016 0.00210 -0.00005 0.00204 1.02279 D8 -3.10523 -0.00030 -0.00147 -0.00294 -0.00442 -3.10965 D9 -1.04224 -0.00007 0.00031 -0.00150 -0.00119 -1.04343 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.009810 0.001800 NO RMS Displacement 0.003291 0.001200 NO Predicted change in Energy=-1.361522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002097 0.003633 -0.005683 2 6 0 0.003403 0.005895 1.510048 3 17 0 1.693273 -0.040753 2.153411 4 17 0 -0.881929 1.446041 2.153411 5 1 0 -0.498389 -0.863236 1.930832 6 1 0 -1.029605 -0.000800 -0.371003 7 1 0 0.512881 0.888336 -0.393345 8 1 0 0.514110 -0.892064 -0.371003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515733 0.000000 3 Cl 2.742942 1.808799 0.000000 4 Cl 2.742942 1.808799 2.973588 0.000000 5 H 2.179917 1.088229 2.351469 2.351469 0.000000 6 H 1.094481 2.146044 3.713264 2.913387 2.514843 7 H 1.092649 2.158975 2.956771 2.956771 3.080985 8 H 1.094481 2.146044 2.913387 3.713264 2.514843 6 7 8 6 H 0.000000 7 H 1.780541 0.000000 8 H 1.782528 1.780541 0.000000 Stoichiometry C2H4Cl2 Framework group CS[SG(C2H2),X(H2Cl2)] Deg. of freedom 11 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 -0.971223 1.453741 0.000000 2 6 0 0.210924 0.505070 0.000000 3 17 0 0.210924 -0.525073 1.486794 4 17 0 0.210924 -0.525073 -1.486794 5 1 0 1.166331 1.026070 -0.000000 6 1 0 -0.931971 2.087772 -0.891264 7 1 0 -1.911992 0.898010 0.000000 8 1 0 -0.931971 2.087772 0.891264 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3544244 3.1016974 2.2068924 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 206.7894828702 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.42D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/484827/Gau-20378.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000297 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=6441644. 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) = -999.016507414 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0036 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 0.000010286 0.000017816 0.000028900 2 6 0.000004154 0.000007196 0.000123867 3 17 -0.000064407 0.000006004 -0.000047636 4 17 0.000037403 -0.000052776 -0.000047636 5 1 -0.000016060 -0.000027817 0.000056334 6 1 0.000031021 -0.000020538 -0.000017451 7 1 0.000030899 0.000053519 -0.000078927 8 1 -0.000033297 0.000016596 -0.000017451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123867 RMS 0.000044351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086177 RMS 0.000044338 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.31D-05 DEPred=-1.36D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 8.4853D-01 4.5448D-02 Trust test= 9.61D-01 RLast= 1.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.05572 0.05758 0.05767 0.08175 Eigenvalues --- 0.13299 0.15981 0.16000 0.16920 0.23254 Eigenvalues --- 0.23357 0.24700 0.29539 0.30488 0.34791 Eigenvalues --- 0.34813 0.34861 0.35352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.45891273D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99160 0.00840 Iteration 1 RMS(Cart)= 0.00026934 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.39D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86432 0.00008 0.00004 0.00031 0.00035 2.86467 R2 2.06827 -0.00002 0.00000 -0.00007 -0.00007 2.06820 R3 2.06481 0.00009 0.00001 0.00021 0.00023 2.06503 R4 2.06827 -0.00002 0.00000 -0.00007 -0.00007 2.06820 R5 3.41813 -0.00008 -0.00004 -0.00024 -0.00028 3.41786 R6 3.41813 -0.00008 -0.00004 -0.00024 -0.00028 3.41786 R7 2.05646 0.00005 0.00001 0.00013 0.00014 2.05660 A1 1.91198 0.00002 -0.00003 0.00014 0.00011 1.91209 A2 1.93176 0.00007 0.00003 0.00042 0.00044 1.93221 A3 1.91198 0.00002 -0.00003 0.00014 0.00011 1.91209 A4 1.90235 -0.00004 0.00001 -0.00014 -0.00013 1.90222 A5 1.90313 -0.00004 0.00002 -0.00044 -0.00042 1.90272 A6 1.90235 -0.00004 0.00001 -0.00014 -0.00013 1.90222 A7 1.93526 -0.00005 -0.00000 -0.00023 -0.00023 1.93503 A8 1.93526 -0.00005 -0.00000 -0.00023 -0.00023 1.93503 A9 1.96609 0.00008 -0.00003 0.00043 0.00040 1.96649 A10 1.92975 0.00004 0.00005 -0.00000 0.00004 1.92980 A11 1.84696 -0.00000 -0.00000 0.00003 0.00002 1.84698 A12 1.84696 -0.00000 -0.00000 0.00003 0.00002 1.84698 D1 3.10965 0.00000 -0.00004 -0.00002 -0.00005 3.10960 D2 -1.02279 -0.00003 0.00002 -0.00034 -0.00033 -1.02312 D3 1.04343 -0.00001 -0.00001 -0.00018 -0.00019 1.04324 D4 -1.07537 0.00001 -0.00003 0.00016 0.00014 -1.07524 D5 1.07537 -0.00001 0.00003 -0.00016 -0.00014 1.07524 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.02279 0.00003 -0.00002 0.00034 0.00033 1.02312 D8 -3.10965 -0.00000 0.00004 0.00002 0.00005 -3.10960 D9 -1.04343 0.00001 0.00001 0.00018 0.00019 -1.04324 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.229470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8088 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.8088 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0882 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.5483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.6819 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 109.5483 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.9968 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.0416 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.9968 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8824 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 110.8824 -DE/DX = -0.0001 ! ! A9 A(1,2,5) 112.6486 -DE/DX = 0.0001 ! ! A10 A(3,2,4) 110.5667 -DE/DX = 0.0 ! ! A11 A(3,2,5) 105.8227 -DE/DX = 0.0 ! ! A12 A(4,2,5) 105.8227 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.1698 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.6016 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.7841 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -61.6143 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 61.6143 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 58.6016 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -178.1698 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -59.7841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002097 0.003633 -0.005683 2 6 0 0.003403 0.005895 1.510048 3 17 0 1.693273 -0.040753 2.153411 4 17 0 -0.881929 1.446041 2.153411 5 1 0 -0.498389 -0.863236 1.930832 6 1 0 -1.029605 -0.000800 -0.371003 7 1 0 0.512881 0.888336 -0.393345 8 1 0 0.514110 -0.892064 -0.371003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515733 0.000000 3 Cl 2.742942 1.808799 0.000000 4 Cl 2.742942 1.808799 2.973588 0.000000 5 H 2.179917 1.088229 2.351469 2.351469 0.000000 6 H 1.094481 2.146044 3.713264 2.913387 2.514843 7 H 1.092649 2.158975 2.956771 2.956771 3.080985 8 H 1.094481 2.146044 2.913387 3.713264 2.514843 6 7 8 6 H 0.000000 7 H 1.780541 0.000000 8 H 1.782528 1.780541 0.000000 Stoichiometry C2H4Cl2 Framework group CS[SG(C2H2),X(H2Cl2)] Deg. of freedom 11 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 -0.971223 1.453741 0.000000 2 6 0 0.210924 0.505070 0.000000 3 17 0 0.210924 -0.525073 1.486794 4 17 0 0.210924 -0.525073 -1.486794 5 1 0 1.166331 1.026070 -0.000000 6 1 0 -0.931971 2.087772 -0.891264 7 1 0 -1.911992 0.898010 0.000000 8 1 0 -0.931971 2.087772 0.891264 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3544244 3.1016974 2.2068924 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55043-101.55043 -10.31759 -10.21134 -9.46725 Alpha occ. eigenvalues -- -9.46724 -7.23142 -7.23140 -7.22129 -7.22129 Alpha occ. eigenvalues -- -7.22103 -7.22102 -0.90467 -0.82172 -0.75256 Alpha occ. eigenvalues -- -0.62227 -0.49575 -0.47240 -0.44342 -0.40067 Alpha occ. eigenvalues -- -0.39791 -0.32873 -0.32111 -0.30647 -0.30426 Alpha virt. eigenvalues -- -0.01216 0.02500 0.08987 0.12349 0.15227 Alpha virt. eigenvalues -- 0.16023 0.17952 0.34755 0.38028 0.41632 Alpha virt. eigenvalues -- 0.42182 0.43713 0.46403 0.46770 0.47956 Alpha virt. eigenvalues -- 0.52049 0.53765 0.59403 0.60022 0.63835 Alpha virt. eigenvalues -- 0.67212 0.81916 0.84571 0.84830 0.86177 Alpha virt. eigenvalues -- 0.86595 0.87398 0.89015 0.90002 0.93700 Alpha virt. eigenvalues -- 0.97916 0.98327 1.01929 1.05061 1.12704 Alpha virt. eigenvalues -- 1.21931 1.47920 1.51781 1.58472 1.88519 Alpha virt. eigenvalues -- 1.94159 1.94701 2.16068 2.19895 2.27824 Alpha virt. eigenvalues -- 2.28171 2.55086 4.03375 4.24191 4.27220 Alpha virt. eigenvalues -- 4.35781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158121 0.329034 -0.062873 -0.062873 -0.041273 0.364673 2 C 0.329034 5.227815 0.231032 0.231032 0.371149 -0.028163 3 Cl -0.062873 0.231032 16.975012 -0.065388 -0.051540 0.004991 4 Cl -0.062873 0.231032 -0.065388 16.975012 -0.051540 -0.000828 5 H -0.041273 0.371149 -0.051540 -0.051540 0.536507 -0.002210 6 H 0.364673 -0.028163 0.004991 -0.000828 -0.002210 0.533231 7 H 0.380955 -0.036086 -0.000613 -0.000613 0.004628 -0.024936 8 H 0.364673 -0.028163 -0.000828 0.004991 -0.002210 -0.026650 7 8 1 C 0.380955 0.364673 2 C -0.036086 -0.028163 3 Cl -0.000613 -0.000828 4 Cl -0.000613 0.004991 5 H 0.004628 -0.002210 6 H -0.024936 -0.026650 7 H 0.510193 -0.024936 8 H -0.024936 0.533231 Mulliken charges: 1 1 C -0.430438 2 C -0.297651 3 Cl -0.029794 4 Cl -0.029794 5 H 0.236489 6 H 0.179891 7 H 0.191406 8 H 0.179891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120750 2 C -0.061162 3 Cl -0.029794 4 Cl -0.029794 Electronic spatial extent (au): = 531.7112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2792 Y= 2.2543 Z= -0.0000 Tot= 2.2716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2437 YY= -36.4382 ZZ= -40.6000 XY= 0.0725 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8503 YY= 1.6558 ZZ= -2.5061 XY= 0.0725 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6633 YYY= -0.0599 ZZZ= -0.0000 XYY= 0.0588 XXY= 0.9737 XXZ= -0.0000 XZZ= -0.2363 YZZ= -2.6700 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.4005 YYYY= -194.8994 ZZZZ= -372.1709 XXXY= 39.7824 XXXZ= -0.0000 YYYX= 36.8829 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -50.5014 XXZZ= -84.2117 YYZZ= -88.9159 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.2447 N-N= 2.067894828702D+02 E-N=-2.782568254240D+03 KE= 9.954193388560D+02 Symmetry A' KE= 5.328577953440D+02 Symmetry A" KE= 4.625615435120D+02 B after Tr= -0.011527 -0.019966 -0.011436 Rot= 0.999976 0.005966 -0.003444 -0.000000 Ang= 0.79 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Cl,2,B2,1,A1 Cl,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,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=1.51573319 B2=1.80879852 B3=1.80879852 B4=1.08822941 B5=1.09448077 B6=1.09264911 B7=1.09448077 A1=110.88241767 A2=110.88241767 A3=112.64864366 A4=109.54833277 A5=110.68185999 A6=109.54833277 D1=123.22859324 D2=-118.38570338 D3=178.16980753 D4=-61.61429662 D5=58.60159923 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C2H4Cl2\JZHOU\16-May-2020\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4Cl2\\0,1\C,0.002097 2465,0.0036325375,-0.0056831892\C,0.0034033571,0.0058947874,1.51004774 77\Cl,1.6932732215,-0.0407526431,2.153410752\Cl,-0.8819294349,1.446041 3038,2.153410752\H,-0.4983893442,-0.8632356662,1.9308322279\H,-1.02960 5042,-0.0007997571,-0.3710034649\H,0.5128811142,0.8883361481,-0.393344 6895\H,0.514109911,-0.8920640008,-0.3710034649\\Version=ES64L-G16RevC. 01\State=1-A'\HF=-999.0165074\RMSD=5.922e-09\RMSF=4.435e-05\Dipole=-0. 3120369,-0.5404637,-0.6397204\Quadrupole=-1.1348878,0.3217148,0.813173 1,1.2614549,0.1401204,0.2426957\PG=CS [SG(C2H2),X(H2Cl2)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 45.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 12:48:04 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/484827/Gau-20378.chk" ------- C2H4Cl2 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0020972465,0.0036325375,-0.0056831892 C,0,0.0034033571,0.0058947874,1.5100477477 Cl,0,1.6932732215,-0.0407526431,2.153410752 Cl,0,-0.8819294349,1.4460413038,2.153410752 H,0,-0.4983893442,-0.8632356662,1.9308322279 H,0,-1.029605042,-0.0007997571,-0.3710034649 H,0,0.5128811142,0.8883361481,-0.3933446895 H,0,0.514109911,-0.8920640008,-0.3710034649 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8088 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.8088 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0882 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.5483 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.6819 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.5483 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.9968 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.0416 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.9968 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8824 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.8824 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.6486 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.5667 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 105.8227 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 105.8227 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 178.1698 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -58.6016 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.7841 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -61.6143 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 61.6143 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 58.6016 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) -178.1698 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -59.7841 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 0.002097 0.003633 -0.005683 2 6 0 0.003403 0.005895 1.510048 3 17 0 1.693273 -0.040753 2.153411 4 17 0 -0.881929 1.446041 2.153411 5 1 0 -0.498389 -0.863236 1.930832 6 1 0 -1.029605 -0.000800 -0.371003 7 1 0 0.512881 0.888336 -0.393345 8 1 0 0.514110 -0.892064 -0.371003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515733 0.000000 3 Cl 2.742942 1.808799 0.000000 4 Cl 2.742942 1.808799 2.973588 0.000000 5 H 2.179917 1.088229 2.351469 2.351469 0.000000 6 H 1.094481 2.146044 3.713264 2.913387 2.514843 7 H 1.092649 2.158975 2.956771 2.956771 3.080985 8 H 1.094481 2.146044 2.913387 3.713264 2.514843 6 7 8 6 H 0.000000 7 H 1.780541 0.000000 8 H 1.782528 1.780541 0.000000 Stoichiometry C2H4Cl2 Framework group CS[SG(C2H2),X(H2Cl2)] Deg. of freedom 11 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 -0.971223 1.453741 -0.000000 2 6 0 0.210924 0.505070 -0.000000 3 17 0 0.210924 -0.525073 1.486794 4 17 0 0.210924 -0.525073 -1.486794 5 1 0 1.166331 1.026070 0.000000 6 1 0 -0.931971 2.087772 -0.891264 7 1 0 -1.911992 0.898010 -0.000000 8 1 0 -0.931971 2.087772 0.891264 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3544244 3.1016974 2.2068924 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 206.7894828702 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.42D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/484827/Gau-20378.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=6441644. 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) = -999.016507414 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 76 NOA= 25 NOB= 25 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=6445085. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.07D-15 4.76D-09 XBig12= 4.05D+01 2.92D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.07D-15 4.76D-09 XBig12= 4.27D+00 6.70D-01. 21 vectors produced by pass 2 Test12= 6.07D-15 4.76D-09 XBig12= 9.85D-02 8.16D-02. 21 vectors produced by pass 3 Test12= 6.07D-15 4.76D-09 XBig12= 5.75D-04 8.18D-03. 21 vectors produced by pass 4 Test12= 6.07D-15 4.76D-09 XBig12= 9.32D-07 2.83D-04. 15 vectors produced by pass 5 Test12= 6.07D-15 4.76D-09 XBig12= 6.47D-10 6.00D-06. 3 vectors produced by pass 6 Test12= 6.07D-15 4.76D-09 XBig12= 4.21D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 123 with 21 vectors. Isotropic polarizability for W= 0.000000 41.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55043-101.55043 -10.31759 -10.21134 -9.46725 Alpha occ. eigenvalues -- -9.46724 -7.23142 -7.23140 -7.22129 -7.22129 Alpha occ. eigenvalues -- -7.22103 -7.22102 -0.90467 -0.82172 -0.75256 Alpha occ. eigenvalues -- -0.62227 -0.49575 -0.47240 -0.44342 -0.40067 Alpha occ. eigenvalues -- -0.39791 -0.32873 -0.32111 -0.30647 -0.30426 Alpha virt. eigenvalues -- -0.01216 0.02500 0.08987 0.12349 0.15227 Alpha virt. eigenvalues -- 0.16023 0.17952 0.34755 0.38028 0.41632 Alpha virt. eigenvalues -- 0.42182 0.43713 0.46403 0.46770 0.47956 Alpha virt. eigenvalues -- 0.52049 0.53765 0.59403 0.60022 0.63835 Alpha virt. eigenvalues -- 0.67212 0.81916 0.84571 0.84830 0.86177 Alpha virt. eigenvalues -- 0.86595 0.87398 0.89015 0.90002 0.93700 Alpha virt. eigenvalues -- 0.97916 0.98327 1.01929 1.05061 1.12704 Alpha virt. eigenvalues -- 1.21931 1.47920 1.51781 1.58472 1.88519 Alpha virt. eigenvalues -- 1.94159 1.94701 2.16068 2.19895 2.27824 Alpha virt. eigenvalues -- 2.28171 2.55086 4.03375 4.24191 4.27220 Alpha virt. eigenvalues -- 4.35781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158121 0.329034 -0.062873 -0.062873 -0.041273 0.364673 2 C 0.329034 5.227815 0.231032 0.231032 0.371149 -0.028163 3 Cl -0.062873 0.231032 16.975012 -0.065388 -0.051540 0.004991 4 Cl -0.062873 0.231032 -0.065388 16.975012 -0.051540 -0.000828 5 H -0.041273 0.371149 -0.051540 -0.051540 0.536507 -0.002210 6 H 0.364673 -0.028163 0.004991 -0.000828 -0.002210 0.533231 7 H 0.380955 -0.036086 -0.000613 -0.000613 0.004628 -0.024936 8 H 0.364673 -0.028163 -0.000828 0.004991 -0.002210 -0.026650 7 8 1 C 0.380955 0.364673 2 C -0.036086 -0.028163 3 Cl -0.000613 -0.000828 4 Cl -0.000613 0.004991 5 H 0.004628 -0.002210 6 H -0.024936 -0.026650 7 H 0.510193 -0.024936 8 H -0.024936 0.533231 Mulliken charges: 1 1 C -0.430438 2 C -0.297651 3 Cl -0.029794 4 Cl -0.029794 5 H 0.236489 6 H 0.179891 7 H 0.191406 8 H 0.179891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120750 2 C -0.061162 3 Cl -0.029794 4 Cl -0.029794 APT charges: 1 1 C -0.042586 2 C 0.804069 3 Cl -0.373888 4 Cl -0.373888 5 H -0.059244 6 H 0.008637 7 H 0.028264 8 H 0.008637 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002951 2 C 0.744825 3 Cl -0.373888 4 Cl -0.373888 Electronic spatial extent (au): = 531.7112 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2792 Y= 2.2543 Z= -0.0000 Tot= 2.2716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2437 YY= -36.4382 ZZ= -40.6000 XY= 0.0725 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8503 YY= 1.6558 ZZ= -2.5061 XY= 0.0725 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6633 YYY= -0.0599 ZZZ= 0.0000 XYY= 0.0588 XXY= 0.9737 XXZ= 0.0000 XZZ= -0.2363 YZZ= -2.6700 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.4005 YYYY= -194.8994 ZZZZ= -372.1709 XXXY= 39.7823 XXXZ= -0.0000 YYYX= 36.8829 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5014 XXZZ= -84.2117 YYZZ= -88.9159 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.2447 N-N= 2.067894828702D+02 E-N=-2.782568257698D+03 KE= 9.954193401802D+02 Symmetry A' KE= 5.328577959980D+02 Symmetry A" KE= 4.625615441822D+02 Exact polarizability: 31.350 -3.221 39.915 0.000 0.000 51.885 Approx polarizability: 41.915 -1.801 54.897 -0.000 -0.000 74.806 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 --- -4.1097 -0.0037 -0.0027 -0.0027 1.1450 5.2524 Low frequencies --- 272.2716 273.5235 320.1569 Diagonal vibrational polarizability: 0.6877571 2.6691176 10.0043338 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 -- 272.2715 273.5235 320.1569 Red. masses -- 1.1144 14.1165 2.5822 Frc consts -- 0.0487 0.6223 0.1559 IR Inten -- 0.1413 1.2010 1.1463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 0.13 -0.29 -0.00 0.00 -0.00 0.26 2 6 0.00 -0.00 -0.01 0.10 -0.28 0.00 0.00 0.00 -0.06 3 17 -0.02 0.01 -0.01 -0.05 0.12 0.38 -0.05 0.08 -0.05 4 17 0.02 -0.01 -0.01 -0.05 0.12 -0.38 0.05 -0.08 -0.05 5 1 0.00 -0.00 -0.02 0.15 -0.37 0.00 0.00 -0.00 -0.11 6 1 -0.36 -0.33 -0.19 0.09 -0.30 -0.00 -0.04 0.40 0.54 7 1 0.00 -0.00 0.66 0.15 -0.33 -0.00 0.00 -0.00 0.08 8 1 0.36 0.33 -0.19 0.09 -0.30 0.00 0.04 -0.40 0.54 4 5 6 A' A' A" Frequencies -- 404.2341 641.6351 671.3129 Red. masses -- 3.8849 4.4460 5.0505 Frc consts -- 0.3740 1.0785 1.3410 IR Inten -- 5.7673 14.9708 132.2765 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.27 -0.00 -0.09 0.12 0.00 -0.00 0.00 0.07 2 6 0.28 0.03 0.00 0.22 0.38 0.00 -0.00 -0.00 0.52 3 17 -0.07 0.06 -0.09 -0.02 -0.09 0.09 0.01 0.07 -0.10 4 17 -0.07 0.06 0.09 -0.02 -0.09 -0.09 -0.01 -0.07 -0.10 5 1 0.29 0.03 0.00 0.29 0.26 -0.00 -0.00 0.00 0.32 6 1 -0.17 -0.27 -0.01 -0.44 0.13 -0.02 0.37 -0.35 -0.16 7 1 0.32 -0.65 0.00 0.20 -0.37 0.00 -0.00 0.00 -0.16 8 1 -0.17 -0.27 0.01 -0.44 0.13 0.02 -0.37 0.35 -0.16 7 8 9 A' A" A' Frequencies -- 996.4370 1088.8431 1110.8227 Red. masses -- 1.7661 1.3989 2.3314 Frc consts -- 1.0331 0.9771 1.6949 IR Inten -- 16.2871 40.8689 3.5885 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.16 -0.00 0.00 -0.00 0.15 -0.21 -0.01 0.00 2 6 -0.06 0.18 0.00 -0.00 -0.00 -0.11 0.26 -0.10 -0.00 3 17 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 4 17 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 5 1 -0.27 0.58 0.00 -0.00 0.00 -0.31 0.08 0.27 -0.00 6 1 0.45 -0.11 0.05 0.41 -0.44 -0.15 0.22 0.10 0.09 7 1 -0.16 0.26 0.00 -0.00 -0.00 -0.30 -0.56 0.60 -0.00 8 1 0.45 -0.11 -0.05 -0.41 0.44 -0.15 0.22 0.10 -0.09 10 11 12 A" A' A' Frequencies -- 1281.4355 1326.0775 1441.0875 Red. masses -- 1.1093 1.2333 1.2422 Frc consts -- 1.0732 1.2778 1.5199 IR Inten -- 47.6352 16.3880 7.5014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.06 0.06 0.00 0.11 -0.10 0.00 2 6 -0.00 0.00 -0.08 0.03 -0.11 -0.00 -0.01 0.02 -0.00 3 17 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 17 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 0.98 -0.45 0.80 0.00 0.03 -0.06 0.00 6 1 0.04 -0.09 -0.03 -0.22 0.02 -0.05 -0.46 0.26 0.22 7 1 0.00 -0.00 -0.08 0.16 -0.11 -0.00 -0.26 0.50 -0.00 8 1 -0.04 0.09 -0.03 -0.22 0.02 0.05 -0.46 0.26 -0.22 13 14 15 A' A" A' Frequencies -- 1510.5151 1515.2729 3070.2337 Red. masses -- 1.0391 1.0439 1.0346 Frc consts -- 1.3969 1.4122 5.7461 IR Inten -- 6.9140 1.7787 6.6831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.00 0.00 0.00 -0.05 -0.03 0.04 -0.00 2 6 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.05 0.04 0.00 0.00 -0.00 0.05 0.01 0.01 -0.00 6 1 0.18 0.49 0.37 0.48 0.10 0.05 -0.03 -0.35 0.51 7 1 0.19 -0.38 0.00 -0.00 0.00 0.71 0.41 0.25 0.00 8 1 0.18 0.49 -0.37 -0.48 -0.10 0.05 -0.03 -0.35 -0.51 16 17 18 A" A' A' Frequencies -- 3143.7271 3155.5710 3174.8412 Red. masses -- 1.1037 1.0987 1.0935 Frc consts -- 6.4270 6.4461 6.4942 IR Inten -- 8.8148 0.7222 9.8061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -0.05 -0.06 0.00 -0.03 -0.04 -0.00 2 6 0.00 0.00 -0.00 0.04 0.02 0.00 -0.06 -0.03 -0.00 3 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.49 -0.26 -0.00 0.74 0.39 0.00 6 1 -0.03 -0.41 0.57 0.00 0.15 -0.23 0.00 0.11 -0.16 7 1 0.00 0.00 -0.02 0.63 0.38 0.00 0.41 0.24 0.00 8 1 0.03 0.41 0.57 0.00 0.15 0.23 0.00 0.11 0.16 ------------------- - 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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 97.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 284.013324 581.855981 817.774899 X 0.000000 -0.475626 0.879648 Y 0.000000 0.879648 0.475626 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30496 0.14886 0.10591 Rotational constants (GHZ): 6.35442 3.10170 2.20689 Zero-point vibrational energy 151913.8 (Joules/Mol) 36.30826 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 391.74 393.54 460.63 581.60 923.17 (Kelvin) 965.87 1433.65 1566.60 1598.23 1843.70 1907.93 2073.40 2173.29 2180.14 4417.38 4523.12 4540.16 4567.89 Zero-point correction= 0.057861 (Hartree/Particle) Thermal correction to Energy= 0.062693 Thermal correction to Enthalpy= 0.063637 Thermal correction to Gibbs Free Energy= 0.029185 Sum of electronic and zero-point Energies= -998.958647 Sum of electronic and thermal Energies= -998.953815 Sum of electronic and thermal Enthalpies= -998.952870 Sum of electronic and thermal Free Energies= -998.987322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.340 15.805 72.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.657 Rotational 0.889 2.981 26.405 Vibrational 37.563 9.843 6.449 Vibration 1 0.675 1.724 1.582 Vibration 2 0.676 1.722 1.574 Vibration 3 0.706 1.635 1.309 Vibration 4 0.769 1.461 0.947 Q Log10(Q) Ln(Q) Total Bot 0.376593D-13 -13.424128 -30.910198 Total V=0 0.154886D+14 13.190013 30.371128 Vib (Bot) 0.750836D-26 -26.124455 -60.153780 Vib (Bot) 1 0.708986D+00 -0.149362 -0.343919 Vib (Bot) 2 0.705286D+00 -0.151635 -0.349152 Vib (Bot) 3 0.587101D+00 -0.231287 -0.532558 Vib (Bot) 4 0.439552D+00 -0.356989 -0.821999 Vib (V=0) 0.308807D+01 0.489687 1.127546 Vib (V=0) 1 0.136756D+01 0.135947 0.313029 Vib (V=0) 2 0.136454D+01 0.134986 0.310817 Vib (V=0) 3 0.127116D+01 0.104200 0.239930 Vib (V=0) 4 0.116574D+01 0.066601 0.153354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381142D+08 7.581087 17.456098 Rotational 0.131595D+06 5.119240 11.787485 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010279 0.000017804 0.000028899 2 6 0.000004142 0.000007174 0.000123839 3 17 -0.000064396 0.000006008 -0.000047627 4 17 0.000037401 -0.000052764 -0.000047627 5 1 -0.000016059 -0.000027815 0.000056338 6 1 0.000031028 -0.000020537 -0.000017447 7 1 0.000030903 0.000053526 -0.000078928 8 1 -0.000033299 0.000016603 -0.000017447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123839 RMS 0.000044346 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086185 RMS 0.000044336 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 --- 0.00362 0.04616 0.04675 0.04769 0.08123 Eigenvalues --- 0.12789 0.13156 0.14611 0.15202 0.15661 Eigenvalues --- 0.22496 0.23867 0.25257 0.32048 0.34411 Eigenvalues --- 0.34590 0.35268 0.35507 Angle between quadratic step and forces= 26.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026384 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86432 0.00008 0.00000 0.00027 0.00027 2.86459 R2 2.06827 -0.00002 0.00000 -0.00005 -0.00005 2.06822 R3 2.06481 0.00009 0.00000 0.00023 0.00023 2.06504 R4 2.06827 -0.00002 0.00000 -0.00005 -0.00005 2.06822 R5 3.41813 -0.00008 0.00000 -0.00034 -0.00034 3.41779 R6 3.41813 -0.00008 0.00000 -0.00034 -0.00034 3.41779 R7 2.05646 0.00005 0.00000 0.00014 0.00014 2.05659 A1 1.91198 0.00002 0.00000 0.00016 0.00016 1.91214 A2 1.93176 0.00007 0.00000 0.00038 0.00038 1.93214 A3 1.91198 0.00002 0.00000 0.00016 0.00016 1.91214 A4 1.90235 -0.00004 0.00000 -0.00013 -0.00013 1.90222 A5 1.90313 -0.00004 0.00000 -0.00045 -0.00045 1.90268 A6 1.90235 -0.00004 0.00000 -0.00013 -0.00013 1.90222 A7 1.93526 -0.00005 0.00000 -0.00027 -0.00027 1.93499 A8 1.93526 -0.00005 0.00000 -0.00027 -0.00027 1.93499 A9 1.96609 0.00008 0.00000 0.00036 0.00036 1.96645 A10 1.92975 0.00004 0.00000 0.00012 0.00012 1.92987 A11 1.84696 -0.00000 0.00000 0.00005 0.00005 1.84701 A12 1.84696 -0.00000 0.00000 0.00005 0.00005 1.84701 D1 3.10965 0.00000 0.00000 -0.00006 -0.00006 3.10959 D2 -1.02279 -0.00003 0.00000 -0.00030 -0.00030 -1.02309 D3 1.04343 -0.00001 0.00000 -0.00018 -0.00018 1.04325 D4 -1.07537 0.00001 0.00000 0.00012 0.00012 -1.07526 D5 1.07537 -0.00001 0.00000 -0.00012 -0.00012 1.07526 D6 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 1.02279 0.00003 0.00000 0.00030 0.00030 1.02309 D8 -3.10965 -0.00000 0.00000 0.00006 0.00006 -3.10959 D9 -1.04343 0.00001 0.00000 0.00018 0.00018 -1.04325 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.238651D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8088 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.8088 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0882 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.5483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.6819 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 109.5483 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.9968 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.0416 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.9968 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8824 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 110.8824 -DE/DX = -0.0001 ! ! A9 A(1,2,5) 112.6486 -DE/DX = 0.0001 ! ! A10 A(3,2,4) 110.5667 -DE/DX = 0.0 ! ! A11 A(3,2,5) 105.8227 -DE/DX = 0.0 ! ! A12 A(4,2,5) 105.8227 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.1698 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.6016 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.7841 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -61.6143 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 61.6143 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 58.6016 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -178.1698 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -59.7841 -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 0.893706D+00 0.227157D+01 0.757716D+01 x -0.312037D+00 -0.793119D+00 -0.264556D+01 y -0.540464D+00 -0.137372D+01 -0.458224D+01 z -0.639720D+00 -0.162601D+01 -0.542378D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.410505D+02 0.608305D+01 0.676831D+01 aniso 0.187161D+02 0.277343D+01 0.308586D+01 xx 0.472722D+02 0.700502D+01 0.779413D+01 yx -0.799042D+01 -0.118406D+01 -0.131744D+01 yy 0.380457D+02 0.563779D+01 0.627288D+01 zx 0.244301D+01 0.362017D+00 0.402798D+00 zy 0.423142D+01 0.627031D+00 0.697667D+00 zz 0.378336D+02 0.560636D+01 0.623791D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00658665 -0.01140841 0.00215250 6 -0.99172095 1.71771108 -2.05159048 17 1.56114390 2.91528618 -3.98351537 17 -3.30528384 0.10565281 -3.98351537 1 -1.94811714 3.37423787 -1.29645162 1 -1.56246182 -0.66222739 1.18209226 1 0.95329056 -1.65114768 -0.82152046 1 1.35473665 1.02201793 1.18209226 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.893706D+00 0.227157D+01 0.757716D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.893706D+00 0.227157D+01 0.757716D+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 0.410505D+02 0.608305D+01 0.676831D+01 aniso 0.187161D+02 0.277343D+01 0.308586D+01 xx 0.465876D+02 0.690357D+01 0.768126D+01 yx 0.917619D+01 0.135977D+01 0.151295D+01 yy 0.359918D+02 0.533344D+01 0.593425D+01 zx 0.103947D+01 0.154034D+00 0.171386D+00 zy -0.180042D+01 -0.266794D+00 -0.296849D+00 zz 0.405720D+02 0.601215D+01 0.668942D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C2H4Cl2\JZHOU\16-May-2020\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\ \C2H4Cl2\\0,1\C,0.0020972465,0.0036325375,-0.0056831892\C,0.0034033571 ,0.0058947874,1.5100477477\Cl,1.6932732215,-0.0407526431,2.153410752\C l,-0.8819294349,1.4460413038,2.153410752\H,-0.4983893442,-0.8632356662 ,1.9308322279\H,-1.029605042,-0.0007997571,-0.3710034649\H,0.512881114 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07893,0.00003330,-0.00001660,0.00001745\\\@ The archive entry for this job was punched. THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 1 minutes 6.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 6.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 12:49:11 2020.