Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385458/Gau-80393.inp" -scrdir="/scratch/webmo-1704971/385458/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 80395. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C2H2Cl2 cis-1,2-dichloroethylene -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.309 B2 1.76 B3 1.09 B4 1.76 B5 1.09 A1 120. A2 120. A3 120. A4 120. D1 180. D2 0. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,5) 1.76 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.76 estimate D2E/DX2 ! ! R5 R(2,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 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= 25 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 1.309000 3 17 0 1.524205 0.000000 2.189000 4 1 0 -0.943968 0.000000 1.854000 5 17 0 1.524205 0.000000 -0.880000 6 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 Cl 2.667381 1.760000 0.000000 4 H 2.080479 1.090000 2.490803 0.000000 5 Cl 1.760000 2.667381 3.069000 3.683291 0.000000 6 H 1.090000 2.080479 3.683291 2.399000 2.490803 6 6 H 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.654500 1.040313 2 6 0 -0.000000 -0.654500 1.040313 3 17 0 0.000000 -1.534500 -0.483892 4 1 0 0.000000 -1.199500 1.984281 5 17 0 0.000000 1.534500 -0.483892 6 1 0 0.000000 1.199500 1.984281 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0997650 2.8414006 2.2175343 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 53 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 49 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 187.3991171735 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 4.77D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.860774553 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56842-101.56842 -10.25152 -10.25049 -9.48197 Alpha occ. eigenvalues -- -9.48194 -7.24680 -7.24680 -7.23702 -7.23702 Alpha occ. eigenvalues -- -7.23624 -7.23624 -0.90894 -0.85393 -0.75743 Alpha occ. eigenvalues -- -0.58451 -0.52626 -0.46920 -0.41535 -0.40269 Alpha occ. eigenvalues -- -0.34552 -0.34274 -0.31254 -0.27207 Alpha virt. eigenvalues -- -0.02950 -0.02414 0.00115 0.01656 0.03463 Alpha virt. eigenvalues -- 0.03943 0.05661 0.07759 0.08248 0.09064 Alpha virt. eigenvalues -- 0.09204 0.09722 0.10807 0.11975 0.13819 Alpha virt. eigenvalues -- 0.13968 0.15298 0.17286 0.17936 0.22892 Alpha virt. eigenvalues -- 0.23736 0.29108 0.33824 0.36996 0.38933 Alpha virt. eigenvalues -- 0.40508 0.40542 0.41453 0.43287 0.43632 Alpha virt. eigenvalues -- 0.44949 0.45282 0.46465 0.48067 0.50438 Alpha virt. eigenvalues -- 0.51232 0.52485 0.54498 0.55225 0.59790 Alpha virt. eigenvalues -- 0.64809 0.65455 0.70135 0.71178 0.72303 Alpha virt. eigenvalues -- 0.74396 0.75298 0.79888 0.86965 0.88709 Alpha virt. eigenvalues -- 0.92364 1.03282 1.11401 1.16323 1.17211 Alpha virt. eigenvalues -- 1.18727 1.27001 1.38013 1.40917 1.43422 Alpha virt. eigenvalues -- 1.65797 1.89234 1.90821 2.14708 2.18166 Alpha virt. eigenvalues -- 2.22854 2.29089 2.29916 2.30364 2.33114 Alpha virt. eigenvalues -- 2.34147 2.37069 2.38011 2.41198 2.44668 Alpha virt. eigenvalues -- 2.49625 2.51151 2.53455 2.53869 2.58458 Alpha virt. eigenvalues -- 2.66013 2.66679 2.76676 2.80301 2.83999 Alpha virt. eigenvalues -- 2.92522 2.97508 3.02570 3.21626 3.24153 Alpha virt. eigenvalues -- 3.31949 3.38869 3.40686 3.45706 3.57219 Alpha virt. eigenvalues -- 3.63716 3.69202 3.78152 4.00637 4.71804 Alpha virt. eigenvalues -- 9.71421 9.83205 23.51452 24.08291 25.78249 Alpha virt. eigenvalues -- 25.88062 25.98426 26.02955 26.81943 27.28973 Alpha virt. eigenvalues -- 215.70045 215.82831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328502 0.218614 -0.138702 -0.098231 0.424004 0.441293 2 C 0.218614 5.328502 0.424004 0.441293 -0.138702 -0.098231 3 Cl -0.138702 0.424004 16.709748 -0.035068 -0.005139 0.006858 4 H -0.098231 0.441293 -0.035068 0.553043 0.006858 -0.005077 5 Cl 0.424004 -0.138702 -0.005139 0.006858 16.709748 -0.035068 6 H 0.441293 -0.098231 0.006858 -0.005077 -0.035068 0.553043 Mulliken charges: 1 1 C -0.175481 2 C -0.175481 3 Cl 0.038299 4 H 0.137182 5 Cl 0.038299 6 H 0.137182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038299 2 C -0.038299 3 Cl 0.038299 5 Cl 0.038299 Electronic spatial extent (au): = 498.7282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 2.0730 Tot= 2.0730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1095 YY= -38.3514 ZZ= -31.8490 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6728 YY= -1.9148 ZZ= 4.5876 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 2.3670 XYY= -0.0000 XXY= -0.0000 XXZ= -2.5393 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.3449 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3934 YYYY= -451.1681 ZZZZ= -151.3061 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.7484 XXZZ= -39.6902 YYZZ= -85.7467 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.873991171735D+02 E-N=-2.742311577651D+03 KE= 9.953093750981D+02 Symmetry A1 KE= 4.517062207681D+02 Symmetry A2 KE= 4.569158954978D+01 Symmetry B1 KE= 4.806312458897D+01 Symmetry B2 KE= 4.498484401913D+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 0.006226524 0.000000000 -0.016249361 2 6 0.006226524 0.000000000 0.016249361 3 17 -0.015991817 -0.000000000 0.006935274 4 1 0.009765293 -0.000000000 0.004116031 5 17 -0.015991817 -0.000000000 -0.006935274 6 1 0.009765293 -0.000000000 -0.004116031 ------------------------------------------------------------------- Cartesian Forces: Max 0.016249361 RMS 0.008937749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027300666 RMS 0.014737001 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.29539 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.29539 R5 0.00000 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.29539 0.29539 0.34813 Eigenvalues --- 0.34813 0.64754 RFO step: Lambda=-1.20580322D-02 EMin= 3.29251135D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13275928 RMS(Int)= 0.00724718 Iteration 2 RMS(Cart)= 0.00660207 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.02730 0.00000 0.04139 0.04139 2.51504 R2 3.32592 -0.01038 0.00000 -0.03377 -0.03377 3.29215 R3 2.05980 -0.00640 0.00000 -0.01777 -0.01777 2.04204 R4 3.32592 -0.01038 0.00000 -0.03377 -0.03377 3.29215 R5 2.05980 -0.00640 0.00000 -0.01777 -0.01777 2.04204 A1 2.09440 0.02525 0.00000 0.10879 0.10879 2.20319 A2 2.09440 -0.00392 0.00000 -0.00383 -0.00383 2.09056 A3 2.09440 -0.02132 0.00000 -0.10496 -0.10496 1.98943 A4 2.09440 0.02525 0.00000 0.10879 0.10879 2.20319 A5 2.09440 -0.00392 0.00000 -0.00383 -0.00383 2.09056 A6 2.09440 -0.02132 0.00000 -0.10496 -0.10496 1.98943 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027301 0.000450 NO RMS Force 0.014737 0.000300 NO Maximum Displacement 0.303649 0.001800 NO RMS Displacement 0.130723 0.001200 NO Predicted change in Energy=-6.332634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037632 -0.000000 -0.010951 2 6 0 0.037632 -0.000000 1.319951 3 17 0 1.442863 -0.000000 2.349684 4 1 0 -0.900258 -0.000000 1.856659 5 17 0 1.442863 0.000000 -1.040684 6 1 0 -0.900258 -0.000000 -0.547659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330902 0.000000 3 Cl 2.747230 1.742131 0.000000 4 H 2.089882 1.080599 2.394428 0.000000 5 Cl 1.742131 2.747230 3.390368 3.726233 0.000000 6 H 1.080599 2.089882 3.726233 2.404318 2.394428 6 6 H 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665451 0.956292 2 6 0 -0.000000 -0.665451 0.956292 3 17 0 0.000000 -1.695184 -0.448938 4 1 0 0.000000 -1.202159 1.894183 5 17 0 0.000000 1.695184 -0.448938 6 1 0 0.000000 1.202159 1.894183 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7387476 2.3558901 1.9621078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 53 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 49 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 182.1599009276 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 4.98D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385458/Gau-80395.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.865798194 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.003434095 0.000000000 0.006143230 2 6 0.003434095 0.000000000 -0.006143230 3 17 -0.003784057 -0.000000000 -0.004390342 4 1 0.000349963 -0.000000000 0.000711276 5 17 -0.003784057 -0.000000000 0.004390342 6 1 0.000349963 -0.000000000 -0.000711276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143230 RMS 0.003050589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009822296 RMS 0.003629472 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.02D-03 DEPred=-6.33D-03 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7323D-01 Trust test= 7.93D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69056 R2 0.00986 0.28842 R3 -0.00389 -0.00304 0.34798 R4 0.00986 -0.00697 -0.00304 0.28842 R5 -0.00389 -0.00304 -0.00015 -0.00304 0.34798 A1 0.01795 0.01328 0.00051 0.01328 0.00051 A2 -0.01689 0.00180 0.00285 0.00180 0.00285 A3 -0.02398 -0.00656 0.00192 -0.00656 0.00192 A4 0.01795 0.01328 0.00051 0.01328 0.00051 A5 -0.01689 0.00180 0.00285 0.00180 0.00285 A6 -0.02398 -0.00656 0.00192 -0.00656 0.00192 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.24838 A2 -0.01268 0.16314 A3 -0.00895 0.01007 0.17324 A4 -0.00162 -0.01268 -0.00895 0.24838 A5 -0.01268 0.00314 0.01007 -0.01268 0.16314 A6 -0.00895 0.01007 0.01324 -0.00895 0.01007 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.17324 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 -0.00000 -0.00000 -0.00000 0.03293 D4 -0.00000 -0.00000 -0.00000 0.00000 0.03293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.15505 0.16000 Eigenvalues --- 0.22000 0.24046 0.29503 0.29539 0.34813 Eigenvalues --- 0.34847 0.69593 RFO step: Lambda=-3.67254831D-04 EMin= 3.29251135D-02 Quartic linear search produced a step of -0.09449. Iteration 1 RMS(Cart)= 0.01946352 RMS(Int)= 0.00011252 Iteration 2 RMS(Cart)= 0.00012497 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.82D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51504 -0.00982 -0.00391 -0.00880 -0.01271 2.50233 R2 3.29215 -0.00565 0.00319 -0.02106 -0.01787 3.27429 R3 2.04204 0.00005 0.00168 -0.00189 -0.00021 2.04182 R4 3.29215 -0.00565 0.00319 -0.02106 -0.01787 3.27429 R5 2.04204 0.00005 0.00168 -0.00189 -0.00021 2.04182 A1 2.20319 -0.00340 -0.01028 -0.00235 -0.01263 2.19056 A2 2.09056 0.00251 0.00036 0.01079 0.01116 2.10172 A3 1.98943 0.00089 0.00992 -0.00845 0.00147 1.99090 A4 2.20319 -0.00340 -0.01028 -0.00235 -0.01263 2.19056 A5 2.09056 0.00251 0.00036 0.01079 0.01116 2.10172 A6 1.98943 0.00089 0.00992 -0.00845 0.00147 1.99090 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009822 0.000450 NO RMS Force 0.003629 0.000300 NO Maximum Displacement 0.050415 0.001800 NO RMS Displacement 0.019444 0.001200 NO Predicted change in Energy=-2.295104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033854 -0.000000 -0.007587 2 6 0 0.033854 -0.000000 1.316587 3 17 0 1.444277 -0.000000 2.323006 4 1 0 -0.897894 -0.000000 1.863669 5 17 0 1.444277 0.000000 -1.014006 6 1 0 -0.897894 -0.000000 -0.554669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324175 0.000000 3 Cl 2.724143 1.732677 0.000000 4 H 2.090395 1.080487 2.386787 0.000000 5 Cl 1.732677 2.724143 3.337012 3.710360 0.000000 6 H 1.080487 2.090395 3.710360 2.418338 2.386787 6 6 H 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662087 0.960227 2 6 0 -0.000000 -0.662087 0.960227 3 17 0 -0.000000 -1.668506 -0.450196 4 1 0 -0.000000 -1.209169 1.891974 5 17 0 0.000000 1.668506 -0.450196 6 1 0 0.000000 1.209169 1.891974 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6727479 2.4277449 2.0097492 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 53 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 49 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.6682874818 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 4.85D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385458/Gau-80395.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.866066218 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0025 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 0.000363048 0.000000000 0.000444790 2 6 0.000363048 0.000000000 -0.000444790 3 17 -0.000351619 -0.000000000 -0.000548572 4 1 -0.000011429 -0.000000000 0.000241659 5 17 -0.000351619 -0.000000000 0.000548572 6 1 -0.000011429 -0.000000000 -0.000241659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548572 RMS 0.000300507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751702 RMS 0.000434880 Search for a local minimum. Step number 3 out of a maximum of 25 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= -2.68D-04 DEPred=-2.30D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 8.4853D-01 1.1113D-01 Trust test= 1.17D+00 RLast= 3.70D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.68121 R2 0.00886 0.28878 R3 0.00116 -0.00021 0.34806 R4 0.00886 -0.00661 -0.00021 0.28878 R5 0.00116 -0.00021 -0.00006 -0.00021 0.34806 A1 -0.00804 -0.00077 0.00184 -0.00077 0.00184 A2 -0.01149 0.00431 0.00179 0.00431 0.00179 A3 -0.01346 -0.00154 0.00157 -0.00154 0.00157 A4 -0.00804 -0.00077 0.00184 -0.00077 0.00184 A5 -0.01149 0.00431 0.00179 0.00431 0.00179 A6 -0.01346 -0.00154 0.00157 -0.00154 0.00157 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.23288 A2 -0.00574 0.16111 A3 -0.00406 0.00763 0.17136 A4 -0.01712 -0.00574 -0.00406 0.23288 A5 -0.00574 0.00111 0.00763 -0.00574 0.16111 A6 -0.00406 0.00763 0.01136 -0.00406 0.00763 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.17136 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 -0.00000 -0.00000 -0.00000 0.03293 D4 -0.00000 -0.00000 -0.00000 0.00000 0.03293 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.15638 0.16000 Eigenvalues --- 0.21953 0.22000 0.28249 0.29539 0.34800 Eigenvalues --- 0.34813 0.68167 RFO step: Lambda=-1.94988335D-06 EMin= 3.29251135D-02 Quartic linear search produced a step of 0.14161. Iteration 1 RMS(Cart)= 0.00409282 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.20D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50233 -0.00075 -0.00180 0.00081 -0.00099 2.50134 R2 3.27429 -0.00060 -0.00253 0.00042 -0.00211 3.27217 R3 2.04182 0.00013 -0.00003 0.00041 0.00038 2.04221 R4 3.27429 -0.00060 -0.00253 0.00042 -0.00211 3.27217 R5 2.04182 0.00013 -0.00003 0.00041 0.00038 2.04221 A1 2.19056 -0.00067 -0.00179 -0.00120 -0.00299 2.18757 A2 2.10172 0.00054 0.00158 0.00133 0.00291 2.10463 A3 1.99090 0.00013 0.00021 -0.00013 0.00008 1.99098 A4 2.19056 -0.00067 -0.00179 -0.00120 -0.00299 2.18757 A5 2.10172 0.00054 0.00158 0.00133 0.00291 2.10463 A6 1.99090 0.00013 0.00021 -0.00013 0.00008 1.99098 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.009695 0.001800 NO RMS Displacement 0.004093 0.001200 NO Predicted change in Energy=-5.461671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032683 -0.000000 -0.007326 2 6 0 0.032683 -0.000000 1.316326 3 17 0 1.445196 -0.000000 2.317875 4 1 0 -0.897642 -0.000000 1.866220 5 17 0 1.445196 0.000000 -1.008875 6 1 0 -0.897642 -0.000000 -0.557220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323651 0.000000 3 Cl 2.720616 1.731558 0.000000 4 H 2.091812 1.080689 2.385976 0.000000 5 Cl 1.731558 2.720616 3.326751 3.708782 0.000000 6 H 1.080689 2.091812 3.708782 2.423440 2.385976 6 6 H 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.661826 0.961766 2 6 0 -0.000000 -0.661826 0.961766 3 17 0 -0.000000 -1.663375 -0.450746 4 1 0 0.000000 -1.211720 1.892092 5 17 0 0.000000 1.663375 -0.450746 6 1 0 0.000000 1.211720 1.892092 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6441144 2.4417190 2.0184574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 53 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 49 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.9079675899 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 4.85D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385458/Gau-80395.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.866071690 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0025 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 -0.000098465 0.000000000 -0.000030031 2 6 -0.000098465 0.000000000 0.000030031 3 17 0.000053591 -0.000000000 0.000026853 4 1 0.000044874 -0.000000000 0.000026274 5 17 0.000053591 -0.000000000 -0.000026853 6 1 0.000044874 -0.000000000 -0.000026274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098465 RMS 0.000043326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083158 RMS 0.000045871 Search for a local minimum. Step number 4 out of a maximum of 25 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= -5.47D-06 DEPred=-5.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-03 DXNew= 8.4853D-01 2.0136D-02 Trust test= 1.00D+00 RLast= 6.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69685 R2 0.02602 0.29934 R3 -0.00156 -0.00319 0.34861 R4 0.02602 0.00395 -0.00319 0.29934 R5 -0.00156 -0.00319 0.00048 -0.00319 0.34861 A1 -0.00788 0.00101 0.00094 0.00101 0.00094 A2 -0.01359 0.00214 0.00243 0.00214 0.00243 A3 -0.01570 -0.00667 0.00207 -0.00667 0.00207 A4 -0.00788 0.00101 0.00094 0.00101 0.00094 A5 -0.01359 0.00214 0.00243 0.00214 0.00243 A6 -0.01570 -0.00667 0.00207 -0.00667 0.00207 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.22756 A2 -0.00105 0.15806 A3 -0.00592 0.00902 0.17087 A4 -0.02244 -0.00105 -0.00592 0.22756 A5 -0.00105 -0.00194 0.00902 -0.00105 0.15806 A6 -0.00592 0.00902 0.01087 -0.00592 0.00902 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.17087 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 -0.00000 -0.00000 -0.00000 0.03293 D4 -0.00000 -0.00000 -0.00000 0.00000 0.03293 ITU= 1 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.14728 0.16000 Eigenvalues --- 0.21046 0.22000 0.29539 0.30042 0.34813 Eigenvalues --- 0.34988 0.70045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.33613298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07452 -0.07452 Iteration 1 RMS(Cart)= 0.00040724 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.31D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50134 0.00008 -0.00007 0.00018 0.00011 2.50145 R2 3.27217 0.00006 -0.00016 0.00033 0.00017 3.27234 R3 2.04221 -0.00003 0.00003 -0.00010 -0.00007 2.04214 R4 3.27217 0.00006 -0.00016 0.00033 0.00017 3.27234 R5 2.04221 -0.00003 0.00003 -0.00010 -0.00007 2.04214 A1 2.18757 -0.00005 -0.00022 -0.00005 -0.00027 2.18730 A2 2.10463 0.00007 0.00022 0.00024 0.00045 2.10508 A3 1.99098 -0.00002 0.00001 -0.00019 -0.00018 1.99080 A4 2.18757 -0.00005 -0.00022 -0.00005 -0.00027 2.18730 A5 2.10463 0.00007 0.00022 0.00024 0.00045 2.10508 A6 1.99098 -0.00002 0.00001 -0.00019 -0.00018 1.99080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-6.680669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3237 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.7316 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.7316 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.3388 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 120.5864 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 114.0749 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.3388 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 120.5864 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 114.0749 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032683 -0.000000 -0.007326 2 6 0 0.032683 -0.000000 1.316326 3 17 0 1.445196 -0.000000 2.317875 4 1 0 -0.897642 -0.000000 1.866220 5 17 0 1.445196 0.000000 -1.008875 6 1 0 -0.897642 -0.000000 -0.557220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323651 0.000000 3 Cl 2.720616 1.731558 0.000000 4 H 2.091812 1.080689 2.385976 0.000000 5 Cl 1.731558 2.720616 3.326751 3.708782 0.000000 6 H 1.080689 2.091812 3.708782 2.423440 2.385976 6 6 H 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.661826 0.961766 2 6 0 -0.000000 -0.661826 0.961766 3 17 0 -0.000000 -1.663375 -0.450746 4 1 0 -0.000000 -1.211720 1.892092 5 17 0 0.000000 1.663375 -0.450746 6 1 0 0.000000 1.211720 1.892092 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6441144 2.4417190 2.0184574 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57091-101.57091 -10.25097 -10.25005 -9.48482 Alpha occ. eigenvalues -- -9.48480 -7.24949 -7.24949 -7.23992 -7.23992 Alpha occ. eigenvalues -- -7.23913 -7.23913 -0.91012 -0.86641 -0.75357 Alpha occ. eigenvalues -- -0.58900 -0.52441 -0.47626 -0.41801 -0.40361 Alpha occ. eigenvalues -- -0.35309 -0.33455 -0.32364 -0.26793 Alpha virt. eigenvalues -- -0.03080 -0.01341 0.00153 0.01947 0.03292 Alpha virt. eigenvalues -- 0.04069 0.05682 0.07977 0.08623 0.08876 Alpha virt. eigenvalues -- 0.09371 0.10091 0.10705 0.12211 0.13637 Alpha virt. eigenvalues -- 0.13941 0.14668 0.16890 0.18627 0.23065 Alpha virt. eigenvalues -- 0.23800 0.28979 0.33841 0.37782 0.38969 Alpha virt. eigenvalues -- 0.40928 0.40947 0.42356 0.43461 0.43515 Alpha virt. eigenvalues -- 0.44536 0.44780 0.45635 0.47367 0.51151 Alpha virt. eigenvalues -- 0.51315 0.51733 0.52853 0.55178 0.60367 Alpha virt. eigenvalues -- 0.63568 0.64769 0.68732 0.70075 0.73528 Alpha virt. eigenvalues -- 0.76417 0.77637 0.79837 0.86340 0.89027 Alpha virt. eigenvalues -- 0.92759 1.02722 1.12636 1.14093 1.18106 Alpha virt. eigenvalues -- 1.20972 1.28801 1.36968 1.40620 1.48009 Alpha virt. eigenvalues -- 1.66531 1.89114 1.93035 2.17028 2.17160 Alpha virt. eigenvalues -- 2.22443 2.28955 2.31196 2.32591 2.33747 Alpha virt. eigenvalues -- 2.34373 2.37013 2.37191 2.39663 2.45099 Alpha virt. eigenvalues -- 2.50275 2.50660 2.50716 2.54855 2.56164 Alpha virt. eigenvalues -- 2.64138 2.67344 2.78723 2.82134 2.84095 Alpha virt. eigenvalues -- 2.95106 3.00330 3.05121 3.21549 3.21841 Alpha virt. eigenvalues -- 3.33576 3.34090 3.39883 3.44291 3.58459 Alpha virt. eigenvalues -- 3.62232 3.69582 3.79869 4.02746 4.70911 Alpha virt. eigenvalues -- 9.74045 9.83465 23.53864 24.03645 25.77577 Alpha virt. eigenvalues -- 25.88708 25.97898 26.03544 26.85694 27.36090 Alpha virt. eigenvalues -- 215.73200 215.83093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439852 0.108908 -0.087863 -0.094783 0.384511 0.444887 2 C 0.108908 5.439852 0.384511 0.444887 -0.087863 -0.094783 3 Cl -0.087863 0.384511 16.660434 -0.050505 0.023974 0.008991 4 H -0.094783 0.444887 -0.050505 0.563043 0.008991 -0.006688 5 Cl 0.384511 -0.087863 0.023974 0.008991 16.660434 -0.050505 6 H 0.444887 -0.094783 0.008991 -0.006688 -0.050505 0.563043 Mulliken charges: 1 1 C -0.195513 2 C -0.195513 3 Cl 0.060457 4 H 0.135055 5 Cl 0.060457 6 H 0.135055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060457 2 C -0.060457 3 Cl 0.060457 5 Cl 0.060457 Electronic spatial extent (au): = 536.5780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8896 Tot= 1.8896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0237 YY= -37.7703 ZZ= -32.8383 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4796 YY= -1.2262 ZZ= 3.7058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.7223 XYY= -0.0000 XXY= -0.0000 XXZ= -2.4030 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.2108 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.2004 YYYY= -506.0868 ZZZZ= -141.0355 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -94.0503 XXZZ= -36.5841 YYZZ= -93.1353 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.839079675899D+02 E-N=-2.735255481380D+03 KE= 9.953437220470D+02 Symmetry A1 KE= 4.518717101924D+02 Symmetry A2 KE= 4.563499488200D+01 Symmetry B1 KE= 4.811255812777D+01 Symmetry B2 KE= 4.497244588449D+02 B after Tr= 0.086669 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Cl,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.32365125 B2=1.73155822 B3=1.0806894 B4=1.73155822 B5=1.0806894 A1=125.33875911 A2=120.5863757 A3=125.33875911 A4=120.5863757 D1=180. D2=0. D3=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H2Cl2\ESSELMAN\07-Jun -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2Cl2 cis-1,2-dichloroethy lene\\0,1\C,0.0326833468,0.,-0.0073256231\C,0.0326833468,0.,1.31632562 31\Cl,1.4451959005,0.,2.3178755\H,-0.8976422268,0.,1.8662200819\Cl,1.4 451959005,0.,-1.0088755\H,-0.8976422268,0.,-0.5572200819\\Version=ES64 L-G16RevC.01\State=1-A1\HF=-997.8660717\RMSD=2.989e-09\RMSF=4.333e-05\ Dipole=-0.7434222,0.,0.\Quadrupole=2.755177,-1.8435203,-0.9116567,0.,0 .,0.\PG=C02V [SGV(C2H2Cl2)]\\@ The archive entry for this job was punched. A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:09:41 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-1704971/385458/Gau-80395.chk" -------------------------------- C2H2Cl2 cis-1,2-dichloroethylene -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0326833468,0.,-0.0073256231 C,0,0.0326833468,0.,1.3163256231 Cl,0,1.4451959005,0.,2.3178755 H,0,-0.8976422268,0.,1.8662200819 Cl,0,1.4451959005,0.,-1.0088755 H,0,-0.8976422268,0.,-0.5572200819 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3237 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.7316 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.7316 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 125.3388 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.5864 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 114.0749 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.3388 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 120.5864 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 114.0749 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 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 0.032683 -0.000000 -0.007326 2 6 0 0.032683 -0.000000 1.316326 3 17 0 1.445196 -0.000000 2.317875 4 1 0 -0.897642 -0.000000 1.866220 5 17 0 1.445196 0.000000 -1.008875 6 1 0 -0.897642 -0.000000 -0.557220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323651 0.000000 3 Cl 2.720616 1.731558 0.000000 4 H 2.091812 1.080689 2.385976 0.000000 5 Cl 1.731558 2.720616 3.326751 3.708782 0.000000 6 H 1.080689 2.091812 3.708782 2.423440 2.385976 6 6 H 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.661826 0.961766 2 6 0 -0.000000 -0.661826 0.961766 3 17 0 -0.000000 -1.663375 -0.450746 4 1 0 -0.000000 -1.211720 1.892092 5 17 0 0.000000 1.663375 -0.450746 6 1 0 0.000000 1.211720 1.892092 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6441144 2.4417190 2.0184574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 53 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 49 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.9079675899 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 4.85D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385458/Gau-80395.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.866071690 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0025 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 136 NOA= 24 NOB= 24 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.69428083D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=58925513. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.24D-14 8.33D-09 XBig12= 7.52D+01 6.75D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.24D-14 8.33D-09 XBig12= 1.69D+01 1.05D+00. 12 vectors produced by pass 2 Test12= 2.24D-14 8.33D-09 XBig12= 1.14D+00 2.61D-01. 12 vectors produced by pass 3 Test12= 2.24D-14 8.33D-09 XBig12= 5.18D-02 4.75D-02. 12 vectors produced by pass 4 Test12= 2.24D-14 8.33D-09 XBig12= 5.34D-04 5.82D-03. 12 vectors produced by pass 5 Test12= 2.24D-14 8.33D-09 XBig12= 2.07D-06 2.67D-04. 9 vectors produced by pass 6 Test12= 2.24D-14 8.33D-09 XBig12= 5.52D-09 1.68D-05. 3 vectors produced by pass 7 Test12= 2.24D-14 8.33D-09 XBig12= 1.22D-11 9.07D-07. 2 vectors produced by pass 8 Test12= 2.24D-14 8.33D-09 XBig12= 2.05D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.74D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 50.60 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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57091-101.57091 -10.25097 -10.25005 -9.48482 Alpha occ. eigenvalues -- -9.48480 -7.24949 -7.24949 -7.23992 -7.23992 Alpha occ. eigenvalues -- -7.23913 -7.23913 -0.91012 -0.86641 -0.75357 Alpha occ. eigenvalues -- -0.58900 -0.52441 -0.47626 -0.41801 -0.40361 Alpha occ. eigenvalues -- -0.35309 -0.33455 -0.32364 -0.26793 Alpha virt. eigenvalues -- -0.03080 -0.01341 0.00153 0.01947 0.03292 Alpha virt. eigenvalues -- 0.04069 0.05682 0.07977 0.08623 0.08876 Alpha virt. eigenvalues -- 0.09371 0.10091 0.10705 0.12211 0.13637 Alpha virt. eigenvalues -- 0.13941 0.14668 0.16890 0.18627 0.23065 Alpha virt. eigenvalues -- 0.23800 0.28979 0.33841 0.37782 0.38969 Alpha virt. eigenvalues -- 0.40928 0.40947 0.42356 0.43461 0.43515 Alpha virt. eigenvalues -- 0.44536 0.44780 0.45635 0.47367 0.51151 Alpha virt. eigenvalues -- 0.51315 0.51733 0.52853 0.55178 0.60367 Alpha virt. eigenvalues -- 0.63568 0.64769 0.68732 0.70075 0.73528 Alpha virt. eigenvalues -- 0.76417 0.77637 0.79837 0.86340 0.89027 Alpha virt. eigenvalues -- 0.92759 1.02722 1.12636 1.14093 1.18106 Alpha virt. eigenvalues -- 1.20972 1.28801 1.36968 1.40620 1.48009 Alpha virt. eigenvalues -- 1.66531 1.89114 1.93035 2.17028 2.17160 Alpha virt. eigenvalues -- 2.22443 2.28955 2.31196 2.32591 2.33747 Alpha virt. eigenvalues -- 2.34373 2.37013 2.37191 2.39663 2.45099 Alpha virt. eigenvalues -- 2.50275 2.50660 2.50716 2.54855 2.56164 Alpha virt. eigenvalues -- 2.64138 2.67344 2.78723 2.82134 2.84095 Alpha virt. eigenvalues -- 2.95106 3.00330 3.05121 3.21549 3.21841 Alpha virt. eigenvalues -- 3.33576 3.34090 3.39883 3.44291 3.58459 Alpha virt. eigenvalues -- 3.62232 3.69582 3.79869 4.02746 4.70911 Alpha virt. eigenvalues -- 9.74045 9.83465 23.53864 24.03645 25.77577 Alpha virt. eigenvalues -- 25.88708 25.97898 26.03544 26.85694 27.36090 Alpha virt. eigenvalues -- 215.73200 215.83093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439853 0.108908 -0.087863 -0.094783 0.384511 0.444887 2 C 0.108908 5.439853 0.384511 0.444887 -0.087863 -0.094783 3 Cl -0.087863 0.384511 16.660434 -0.050505 0.023974 0.008991 4 H -0.094783 0.444887 -0.050505 0.563043 0.008991 -0.006688 5 Cl 0.384511 -0.087863 0.023974 0.008991 16.660434 -0.050505 6 H 0.444887 -0.094783 0.008991 -0.006688 -0.050505 0.563043 Mulliken charges: 1 1 C -0.195513 2 C -0.195513 3 Cl 0.060457 4 H 0.135055 5 Cl 0.060457 6 H 0.135055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060457 2 C -0.060457 3 Cl 0.060457 5 Cl 0.060457 APT charges: 1 1 C 0.183875 2 C 0.183875 3 Cl -0.233700 4 H 0.049826 5 Cl -0.233700 6 H 0.049826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.233700 2 C 0.233700 3 Cl -0.233700 5 Cl -0.233700 Electronic spatial extent (au): = 536.5780 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8896 Tot= 1.8896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0237 YY= -37.7703 ZZ= -32.8383 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4796 YY= -1.2262 ZZ= 3.7058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 1.7223 XYY= -0.0000 XXY= 0.0000 XXZ= -2.4030 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.2108 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.2004 YYYY= -506.0868 ZZZZ= -141.0355 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -94.0503 XXZZ= -36.5841 YYZZ= -93.1353 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.839079675899D+02 E-N=-2.735255480534D+03 KE= 9.953437217254D+02 Symmetry A1 KE= 4.518717100760D+02 Symmetry A2 KE= 4.563499483489D+01 Symmetry B1 KE= 4.811255808144D+01 Symmetry B2 KE= 4.497244587331D+02 Exact polarizability: 33.560 0.000 68.451 -0.000 0.000 49.801 Approx polarizability: 51.349 0.000 103.907 -0.000 0.000 78.391 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 --- -4.1168 -3.8750 -3.7278 -0.0052 -0.0034 -0.0033 Low frequencies --- 165.4841 420.0028 569.4543 Diagonal vibrational polarizability: 3.1540660 4.4439027 1.7292439 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 A1 A2 B2 Frequencies -- 165.4841 420.0028 569.4543 Red. masses -- 26.3881 3.8439 9.4014 Frc consts -- 0.4258 0.3995 1.7962 IR Inten -- 0.2404 0.0000 7.3670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.29 0.34 0.00 -0.00 -0.00 0.46 0.21 2 6 -0.00 0.01 0.29 -0.34 0.00 -0.00 0.00 0.46 -0.21 3 17 0.00 0.58 -0.10 0.06 -0.00 -0.00 -0.00 -0.17 -0.11 4 1 -0.00 -0.22 0.15 -0.62 0.00 -0.00 0.00 0.36 -0.28 5 17 -0.00 -0.58 -0.10 -0.06 -0.00 0.00 0.00 -0.17 0.11 6 1 0.00 0.22 0.15 0.62 0.00 0.00 0.00 0.36 0.28 4 5 6 A1 B1 B2 Frequencies -- 701.7101 708.0166 844.3284 Red. masses -- 9.0881 1.2290 4.4678 Frc consts -- 2.6366 0.3630 1.8766 IR Inten -- 20.1819 58.7523 88.6686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.48 -0.10 -0.00 -0.00 -0.00 -0.06 0.35 2 6 -0.00 -0.05 0.48 -0.10 0.00 -0.00 0.00 -0.06 -0.35 3 17 0.00 -0.12 -0.17 0.01 0.00 0.00 0.00 0.03 0.09 4 1 0.00 -0.36 0.31 0.70 0.00 -0.00 -0.00 -0.33 -0.51 5 17 0.00 0.12 -0.17 0.01 -0.00 0.00 -0.00 0.03 -0.09 6 1 0.00 0.36 0.31 0.70 -0.00 -0.00 0.00 -0.33 0.51 7 8 9 A2 A1 B2 Frequencies -- 903.9813 1212.9842 1317.7349 Red. masses -- 1.2518 1.0443 1.2244 Frc consts -- 0.6027 0.9053 1.2526 IR Inten -- 0.0000 0.0116 28.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.00 0.00 0.00 -0.03 0.01 -0.00 -0.06 0.08 2 6 -0.11 -0.00 -0.00 -0.00 0.03 0.01 0.00 -0.06 -0.08 3 17 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 4 1 0.70 -0.00 -0.00 -0.00 0.61 0.36 -0.00 0.62 0.33 5 17 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 6 1 -0.70 -0.00 0.00 -0.00 -0.61 0.36 0.00 0.62 -0.33 10 11 12 A1 B2 A1 Frequencies -- 1644.4980 3199.7076 3219.4083 Red. masses -- 7.6600 1.0846 1.0992 Frc consts -- 12.2053 6.5423 6.7122 IR Inten -- 38.9661 15.9056 0.7904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.55 -0.06 -0.00 0.03 0.05 0.00 -0.04 -0.05 2 6 0.00 -0.55 -0.06 -0.00 0.03 -0.05 0.00 0.04 -0.05 3 17 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 -0.00 0.11 0.43 -0.00 -0.37 0.60 -0.00 -0.37 0.60 5 17 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.11 0.43 0.00 -0.37 -0.60 -0.00 0.37 0.60 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 95.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 154.991710 739.127325 894.119035 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.55883 0.11718 0.09687 Rotational constants (GHZ): 11.64411 2.44172 2.01846 Zero-point vibrational energy 89165.5 (Joules/Mol) 21.31107 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.09 604.29 819.32 1009.60 1018.68 (Kelvin) 1214.80 1300.63 1745.21 1895.93 2366.07 4603.67 4632.01 Zero-point correction= 0.033961 (Hartree/Particle) Thermal correction to Energy= 0.038249 Thermal correction to Enthalpy= 0.039193 Thermal correction to Gibbs Free Energy= 0.006307 Sum of electronic and zero-point Energies= -997.832110 Sum of electronic and thermal Energies= -997.827823 Sum of electronic and thermal Enthalpies= -997.826879 Sum of electronic and thermal Free Energies= -997.859764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.002 13.467 69.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 24.752 Vibrational 22.224 7.505 4.867 Vibration 1 0.624 1.885 2.486 Vibration 2 0.783 1.427 0.892 Vibration 3 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.125542D-02 -2.901212 -6.680288 Total V=0 0.524701D+13 12.719912 29.288679 Vib (Bot) 0.593221D-15 -15.226783 -35.060964 Vib (Bot) 1 0.121957D+01 0.086206 0.198496 Vib (Bot) 2 0.418066D+00 -0.378756 -0.872117 Vib (Bot) 3 0.270413D+00 -0.567972 -1.307804 Vib (V=0) 0.247937D+01 0.394341 0.908003 Vib (V=0) 1 0.181808D+01 0.259614 0.597783 Vib (V=0) 2 0.115175D+01 0.061358 0.141283 Vib (V=0) 3 0.106844D+01 0.028750 0.066199 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369440D+08 7.567544 17.424914 Rotational 0.572832D+05 4.758027 10.955762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098454 0.000000000 -0.000030037 2 6 -0.000098454 0.000000000 0.000030037 3 17 0.000053586 0.000000000 0.000026850 4 1 0.000044868 -0.000000000 0.000026275 5 17 0.000053586 -0.000000000 -0.000026850 6 1 0.000044868 -0.000000000 -0.000026275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098454 RMS 0.000043322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083163 RMS 0.000045870 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61692 R2 0.02786 0.24426 R3 0.00458 0.00580 0.36230 R4 0.02786 0.00236 -0.00156 0.24426 R5 0.00458 -0.00156 0.00060 0.00580 0.36230 A1 0.02177 0.02254 -0.00728 -0.00901 0.00278 A2 0.00314 -0.03618 0.00821 0.00867 -0.00178 A3 -0.02491 0.01364 -0.00093 0.00034 -0.00100 A4 0.02177 -0.00901 0.00278 0.02254 -0.00728 A5 0.00314 0.00867 -0.00178 -0.03618 0.00821 A6 -0.02491 0.00034 -0.00100 0.01364 -0.00093 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.12443 A2 -0.05911 0.08737 A3 -0.06532 -0.02826 0.09358 A4 0.00826 0.00154 -0.00980 0.12443 A5 0.00154 -0.00369 0.00215 -0.05911 0.08737 A6 -0.00980 0.00215 0.00765 -0.06532 -0.02826 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.09358 D1 0.00000 0.02872 D2 -0.00000 0.00910 0.03105 D3 0.00000 0.00910 -0.01642 0.03105 D4 -0.00000 -0.01052 0.00553 0.00553 0.02158 ITU= 0 Eigenvalues --- 0.02648 0.03844 0.04747 0.10518 0.10656 Eigenvalues --- 0.15898 0.19642 0.25174 0.26977 0.36285 Eigenvalues --- 0.36311 0.62620 Angle between quadratic step and forces= 28.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053934 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50134 0.00008 0.00000 0.00010 0.00010 2.50144 R2 3.27217 0.00006 0.00000 0.00034 0.00034 3.27251 R3 2.04221 -0.00003 0.00000 -0.00009 -0.00009 2.04211 R4 3.27217 0.00006 0.00000 0.00034 0.00034 3.27251 R5 2.04221 -0.00003 0.00000 -0.00009 -0.00009 2.04211 A1 2.18757 -0.00005 0.00000 -0.00033 -0.00033 2.18724 A2 2.10463 0.00007 0.00000 0.00065 0.00065 2.10528 A3 1.99098 -0.00002 0.00000 -0.00031 -0.00031 1.99067 A4 2.18757 -0.00005 0.00000 -0.00033 -0.00033 2.18724 A5 2.10463 0.00007 0.00000 0.00065 0.00065 2.10528 A6 1.99098 -0.00002 0.00000 -0.00031 -0.00031 1.99067 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-9.631765D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3237 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.7316 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.7316 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.3388 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 120.5864 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 114.0749 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.3388 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 120.5864 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 114.0749 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 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 0.743422D+00 0.188959D+01 0.630299D+01 x -0.743422D+00 -0.188959D+01 -0.630299D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+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 0.506038D+02 0.749870D+01 0.834343D+01 aniso 0.302409D+02 0.448124D+01 0.498605D+01 xx 0.498006D+02 0.737969D+01 0.821101D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.335596D+02 0.497302D+01 0.553323D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.684511D+02 0.101434D+02 0.112861D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01384342 -0.00000000 -0.06176257 6 2.48749492 -0.00000000 -0.06176257 17 4.38014989 -0.00000000 -2.73102445 1 3.52664484 -0.00000000 1.69629797 17 -1.90649839 0.00000000 -2.73102445 1 -1.05299335 0.00000000 1.69629797 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.743422D+00 0.188959D+01 0.630299D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.743422D+00 0.188959D+01 0.630299D+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 0.506038D+02 0.749870D+01 0.834343D+01 aniso 0.302409D+02 0.448124D+01 0.498605D+01 xx 0.684511D+02 0.101434D+02 0.112861D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.335596D+02 0.497302D+01 0.553323D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.498006D+02 0.737969D+01 0.821101D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H2Cl2\ESSELMAN\07-Jun -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H2Cl2 cis-1,2-dichloroethylene\\0,1\C,0.0326833468,0., -0.0073256231\C,0.0326833468,0.,1.3163256231\Cl,1.4451959005,0.,2.3178 755\H,-0.8976422268,0.,1.8662200819\Cl,1.4451959005,0.,-1.0088755\H,-0 .8976422268,0.,-0.5572200819\\Version=ES64L-G16RevC.01\State=1-A1\HF=- 997.8660717\RMSD=5.795e-10\RMSF=4.332e-05\ZeroPoint=0.0339614\Thermal= 0.0382489\ETot=-997.8278228\HTot=-997.8268786\GTot=-997.8597643\Dipole =-0.743422,0.,0.\DipoleDeriv=0.3517426,0.,-0.7674288,0.,-0.1493635,0., -0.4307822,0.,0.3492448,0.3517426,0.,0.7674288,0.,-0.1493635,0.,0.4307 822,0.,0.3492447,-0.318022,0.,-0.4532042,0.,-0.0246303,0.,-0.1633528,0 .,-0.3584485,-0.0337206,0.,-0.0596017,0.,0.1739938,0.,-0.0177424,0.,0. 0092037,-0.318022,0.,0.4532042,0.,-0.0246303,0.,0.1633528,0.,-0.358448 5,-0.0337206,0.,0.0596017,0.,0.1739938,0.,0.0177424,0.,0.0092037\Polar =49.8006187,0.,33.5596073,0.0000001,0.,68.4510638\Quadrupole=2.7551766 ,-1.8435203,-0.9116563,0.,0.,0.\PG=C02V [SGV(C2H2Cl2)]\NImag=0\\0.5036 4758,0.,0.09009730,0.08947721,0.,0.78340596,-0.08371326,0.,0.00381879, 0.50364758,0.,-0.04784904,0.,0.,0.09009730,-0.00381879,0.,-0.54078514, -0.08947721,0.,0.78340596,-0.01864985,0.,-0.01525950,-0.13940948,0.,-0 .06262080,0.17086947,0.,0.00627241,0.,0.,-0.02302930,0.,0.,0.01092310, -0.03861477,0.,-0.02363498,-0.06224412,0.,-0.08039149,0.10079365,0.,0. 10593378,0.00232955,0.,-0.00094481,-0.26420453,0.,0.13971249,-0.020801 86,0.,-0.00074786,0.27929783,0.,0.00482417,0.,0.,-0.03031554,0.,0.,0.0 0261872,0.,0.,0.02062472,0.02491144,0.,-0.01058780,0.13419921,0.,-0.12 800654,-0.02369483,0.,0.00221155,-0.13592053,0.,0.13995463,-0.13940948 ,0.,0.06262080,-0.01864985,0.,0.01525950,0.00536931,0.,-0.00139871,0.0 0262242,0.,0.00061724,0.17086947,0.,-0.02302930,0.,0.,0.00627241,0.,0. ,-0.00427892,0.,0.,0.00749398,0.,0.,0.01092310,0.06224412,0.,-0.080391 49,0.03861477,0.,-0.02363498,0.00139871,0.,-0.00030166,-0.00221181,0., -0.00381719,-0.10079365,0.,0.10593378,-0.26420453,0.,-0.13971249,0.002 32955,0.,0.00094481,0.00262242,0.,0.00221181,0.00075660,0.,-0.00011253 ,-0.02080186,0.,0.00074786,0.27929783,0.,-0.03031554,0.,0.,0.00482417, 0.,0.,0.00749398,0.,0.,-0.00524605,0.,0.,0.00261872,0.,0.,0.02062472,- 0.13419921,0.,-0.12800654,-0.02491144,0.,-0.01058780,-0.00061724,0.,-0 .00381719,0.00011253,0.,0.00024536,0.02369483,0.,0.00221155,0.13592053 ,0.,0.13995463\\0.00009845,0.,0.00003004,0.00009845,0.,-0.00003004,-0. 00005359,0.,-0.00002685,-0.00004487,0.,-0.00002628,-0.00005359,0.,0.00 002685,-0.00004487,0.,0.00002628\\\@ The archive entry for this job was punched. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 2 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:09:50 2026.